Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8456. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.39692 0.90528 0.25283 C -1.61099 -0.42831 0.24741 C 0.17894 -1.46931 -0.52497 C 1.10404 -0.92091 0.2962 C 1.36608 0.50166 0.30397 C 0.7055 1.35298 -0.51122 H -1.7207 1.55025 -0.55276 H -1.48349 -1.03449 1.13629 H -0.11411 -2.50806 -0.44667 H 1.57219 -1.50785 1.08677 H 2.01332 0.87358 1.09916 H 0.2171 1.04348 -1.42793 H -0.14503 -1.00088 -1.44861 H -2.14364 -0.92568 -0.55356 H -1.0663 1.43471 1.1368 H 0.79077 2.42658 -0.41475 Add virtual bond connecting atoms C3 and C2 Dist= 4.18D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.31D+00. Add virtual bond connecting atoms H12 and C1 Dist= 4.41D+00. Add virtual bond connecting atoms H12 and H7 Dist= 4.13D+00. Add virtual bond connecting atoms H13 and C2 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3507 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2813 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0816 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.3343 calculate D2E/DX2 analytically ! ! R5 R(1,15) 1.0821 calculate D2E/DX2 analytically ! ! R6 R(2,3) 2.21 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0834 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.3137 calculate D2E/DX2 analytically ! ! R9 R(2,14) 1.0829 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.3531 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.0821 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.0851 calculate D2E/DX2 analytically ! ! R13 R(4,5) 1.4465 calculate D2E/DX2 analytically ! ! R14 R(4,10) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3512 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0907 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.0813 calculate D2E/DX2 analytically ! ! R19 R(7,12) 2.1858 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.7845 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.5717 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 99.5059 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 122.3269 calculate D2E/DX2 analytically ! ! A5 A(6,1,7) 84.8019 calculate D2E/DX2 analytically ! ! A6 A(6,1,15) 84.0304 calculate D2E/DX2 analytically ! ! A7 A(7,1,15) 114.0892 calculate D2E/DX2 analytically ! ! A8 A(12,1,15) 110.362 calculate D2E/DX2 analytically ! ! A9 A(1,2,3) 109.7624 calculate D2E/DX2 analytically ! ! A10 A(1,2,8) 122.0383 calculate D2E/DX2 analytically ! ! A11 A(1,2,13) 98.445 calculate D2E/DX2 analytically ! ! A12 A(1,2,14) 122.304 calculate D2E/DX2 analytically ! ! A13 A(3,2,8) 85.8641 calculate D2E/DX2 analytically ! ! A14 A(3,2,14) 85.6143 calculate D2E/DX2 analytically ! ! A15 A(8,2,13) 112.8535 calculate D2E/DX2 analytically ! ! A16 A(8,2,14) 114.0635 calculate D2E/DX2 analytically ! ! A17 A(13,2,14) 69.8671 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 98.6691 calculate D2E/DX2 analytically ! ! A19 A(2,3,9) 101.978 calculate D2E/DX2 analytically ! ! A20 A(4,3,9) 122.0242 calculate D2E/DX2 analytically ! ! A21 A(4,3,13) 123.0749 calculate D2E/DX2 analytically ! ! A22 A(9,3,13) 113.273 calculate D2E/DX2 analytically ! ! A23 A(3,4,5) 121.7144 calculate D2E/DX2 analytically ! ! A24 A(3,4,10) 121.0276 calculate D2E/DX2 analytically ! ! A25 A(5,4,10) 116.5997 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 121.8589 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 116.5366 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 121.0069 calculate D2E/DX2 analytically ! ! A29 A(1,6,5) 97.1723 calculate D2E/DX2 analytically ! ! A30 A(1,6,16) 103.7477 calculate D2E/DX2 analytically ! ! A31 A(5,6,12) 123.4134 calculate D2E/DX2 analytically ! ! A32 A(5,6,16) 122.2221 calculate D2E/DX2 analytically ! ! A33 A(12,6,16) 113.2367 calculate D2E/DX2 analytically ! ! A34 A(6,12,7) 89.6926 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7726 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 96.9532 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -26.8326 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,14) -98.3016 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 95.8625 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -166.4118 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,13) 69.8024 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,14) -1.6665 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,3) 25.2353 calculate D2E/DX2 analytically ! ! D10 D(12,1,2,8) 122.961 calculate D2E/DX2 analytically ! ! D11 D(12,1,2,13) -0.8248 calculate D2E/DX2 analytically ! ! D12 D(12,1,2,14) -72.2937 calculate D2E/DX2 analytically ! ! D13 D(15,1,2,3) -96.33 calculate D2E/DX2 analytically ! ! D14 D(15,1,2,8) 1.3958 calculate D2E/DX2 analytically ! ! D15 D(15,1,2,13) -122.3901 calculate D2E/DX2 analytically ! ! D16 D(15,1,2,14) 166.141 calculate D2E/DX2 analytically ! ! D17 D(2,1,6,5) -51.2432 calculate D2E/DX2 analytically ! ! D18 D(2,1,6,16) -176.9787 calculate D2E/DX2 analytically ! ! D19 D(7,1,6,5) -174.0469 calculate D2E/DX2 analytically ! ! D20 D(7,1,6,16) 60.2175 calculate D2E/DX2 analytically ! ! D21 D(15,1,6,5) 71.018 calculate D2E/DX2 analytically ! ! D22 D(15,1,6,16) -54.7176 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,4) 52.8443 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,9) 178.3435 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -69.7833 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,9) 55.7159 calculate D2E/DX2 analytically ! ! D27 D(14,2,3,4) 175.6621 calculate D2E/DX2 analytically ! ! D28 D(14,2,3,9) -58.8387 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -61.7818 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 108.6026 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,5) -171.8402 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,10) -1.4558 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,5) 23.6896 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,10) -165.926 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.2913 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 170.9249 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,6) -171.0797 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,11) 0.1365 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) 59.7881 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,12) -21.9297 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,16) 171.0381 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) -111.0401 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) 167.2421 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,16) 0.2099 calculate D2E/DX2 analytically ! ! D45 D(5,6,12,7) 114.1046 calculate D2E/DX2 analytically ! ! D46 D(7,6,12,1) -22.616 calculate D2E/DX2 analytically ! ! D47 D(16,6,12,7) -77.8186 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396923 0.905283 0.252826 2 6 0 -1.610989 -0.428308 0.247412 3 6 0 0.178939 -1.469307 -0.524973 4 6 0 1.104043 -0.920912 0.296201 5 6 0 1.366084 0.501656 0.303965 6 6 0 0.705496 1.352983 -0.511221 7 1 0 -1.720699 1.550249 -0.552761 8 1 0 -1.483490 -1.034489 1.136292 9 1 0 -0.114112 -2.508063 -0.446674 10 1 0 1.572190 -1.507849 1.086773 11 1 0 2.013316 0.873580 1.099160 12 1 0 0.217098 1.043479 -1.427933 13 1 0 -0.145032 -1.000881 -1.448608 14 1 0 -2.143642 -0.925676 -0.553559 15 1 0 -1.066295 1.434705 1.136799 16 1 0 0.790766 2.426578 -0.414752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350673 0.000000 3 C 2.954148 2.210000 0.000000 4 C 3.097047 2.759789 1.353101 0.000000 5 C 2.792801 3.119454 2.445638 1.446522 0.000000 6 C 2.281309 3.019044 2.871023 2.445684 1.351171 7 H 1.081565 2.137054 3.567508 3.847927 3.370720 8 H 2.133242 1.083429 2.390092 2.722862 3.342541 9 H 3.712928 2.654765 1.082138 2.134201 3.436982 10 H 3.915904 3.464472 2.130812 1.090257 2.166421 11 H 3.513832 3.944106 3.389966 2.166038 1.090675 12 H 2.334333 2.883546 2.670372 2.760098 2.147839 13 H 2.845272 2.313732 1.085118 2.147310 2.759094 14 H 2.135476 1.082889 2.385526 3.357018 3.884688 15 H 1.082133 2.135069 3.570067 3.311481 2.735080 16 H 2.746995 3.789098 3.945174 3.436464 2.133745 6 7 8 9 10 6 C 0.000000 7 H 2.434556 0.000000 8 H 3.634003 3.096779 0.000000 9 H 3.947607 4.366036 2.559765 0.000000 10 H 3.389558 4.783634 3.092524 2.489077 0.000000 11 H 2.129213 4.138791 3.983687 4.283814 2.421972 12 H 1.083829 2.185818 3.712843 3.699462 3.830052 13 H 2.672596 3.129462 2.911066 1.810090 3.103873 14 H 3.648516 2.511789 1.817481 2.575726 4.103294 15 H 2.421134 1.815546 2.504191 4.354246 3.952560 16 H 1.081288 2.663542 4.422325 5.017022 4.283097 11 12 13 14 15 11 H 0.000000 12 H 3.105071 0.000000 13 H 3.829255 2.076288 0.000000 14 H 4.821732 3.196122 2.191166 0.000000 15 H 3.130540 2.894478 3.669487 3.096673 0.000000 16 H 2.489651 1.807925 3.700277 4.457311 2.615301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396922 -0.905284 -0.252826 2 6 0 -1.610989 0.428306 -0.247412 3 6 0 0.178937 1.469307 0.524973 4 6 0 1.104042 0.920913 -0.296201 5 6 0 1.366085 -0.501654 -0.303965 6 6 0 0.705498 -1.352982 0.511221 7 1 0 -1.720697 -1.550251 0.552761 8 1 0 -1.483491 1.034487 -1.136292 9 1 0 -0.114115 2.508063 0.446674 10 1 0 1.572188 1.507851 -1.086773 11 1 0 2.013317 -0.873578 -1.099160 12 1 0 0.217099 -1.043479 1.427933 13 1 0 -0.145033 1.000881 1.448608 14 1 0 -2.143643 0.925674 0.553559 15 1 0 -1.066293 -1.434706 -1.136799 16 1 0 0.790769 -2.426577 0.414752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3159097 3.7020514 2.3702137 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.639799995594 -1.710739756198 -0.477772022516 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.044328913501 0.809381557061 -0.467541045233 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.338142615638 2.776588334548 0.992055073916 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.086336972939 1.740273916707 -0.559738893530 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.581525689123 -0.947989457822 -0.574410727226 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.333197072157 -2.556765726075 0.966067560137 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.251646608114 -2.929549541878 1.044566783697 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.803391995630 1.954897902054 -2.147280810232 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.215645701057 4.739552077371 0.844091407438 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.971005358980 2.849425088127 -2.053703461858 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.804617695440 -1.650822599424 -2.077111499466 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 0.410257957653 -1.971888955778 2.698402182867 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -0.274072864609 1.891390799957 2.737472270664 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -4.050898252953 1.749269744551 1.046074785151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.015002510752 -2.711201649858 -2.148238901381 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 1.494336276476 -4.585566074450 0.783767569824 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3016405824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105119723282 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.38D-03 Max=2.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.02D-04 Max=4.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.65D-05 Max=6.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.12D-05 Max=1.07D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.65D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.08D-07 Max=2.75D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=5.34D-08 Max=3.94D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.30D-09 Max=7.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05744 -0.95988 -0.93455 -0.80536 -0.75250 Alpha occ. eigenvalues -- -0.66196 -0.62069 -0.58849 -0.53852 -0.51634 Alpha occ. eigenvalues -- -0.50888 -0.46048 -0.45306 -0.43909 -0.42927 Alpha occ. eigenvalues -- -0.34165 -0.33368 Alpha virt. eigenvalues -- 0.01591 0.04074 0.09034 0.17449 0.19491 Alpha virt. eigenvalues -- 0.20977 0.21614 0.21717 0.21994 0.22094 Alpha virt. eigenvalues -- 0.22905 0.23569 0.23771 0.23838 0.24658 Alpha virt. eigenvalues -- 0.24685 0.24892 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05744 -0.95988 -0.93455 -0.80536 -0.75250 1 1 C 1S 0.26925 0.50739 -0.14031 -0.12261 -0.41011 2 1PX 0.03016 -0.05789 -0.03068 0.05192 -0.03051 3 1PY 0.07315 0.15288 0.05255 -0.05968 0.29146 4 1PZ 0.01164 -0.00136 -0.00684 0.05265 -0.00333 5 2 C 1S 0.27544 0.52273 0.05223 -0.10048 0.41136 6 1PX 0.05290 -0.00693 0.01796 0.02954 -0.07096 7 1PY -0.05556 -0.15220 0.09004 0.08859 0.28312 8 1PZ 0.01192 -0.00179 0.01001 0.05573 0.00123 9 3 C 1S 0.35830 -0.07181 0.47506 0.35770 -0.03546 10 1PX 0.05741 -0.10834 0.06647 -0.08906 -0.15143 11 1PY -0.09082 0.02298 0.01142 0.07184 0.00113 12 1PZ -0.06421 0.03678 -0.07056 0.12466 0.05638 13 4 C 1S 0.42311 -0.26446 0.32028 -0.28588 -0.16134 14 1PX -0.07624 -0.02863 -0.11620 -0.18075 0.00520 15 1PY -0.07002 0.06533 0.18703 0.17133 -0.10939 16 1PZ 0.06542 -0.01205 0.07392 0.18583 -0.01456 17 5 C 1S 0.41865 -0.31025 -0.28670 -0.27675 0.17310 18 1PX -0.09377 0.00467 0.04319 -0.10693 0.04358 19 1PY 0.04129 -0.03740 0.22355 -0.23258 -0.09619 20 1PZ 0.06494 -0.02368 -0.07071 0.18478 -0.00330 21 6 C 1S 0.34646 -0.14854 -0.46368 0.36374 0.01754 22 1PX 0.02262 -0.09489 -0.05129 -0.05414 0.13987 23 1PY 0.10684 -0.06141 -0.00901 -0.09835 0.04938 24 1PZ -0.06203 0.04871 0.06638 0.11949 -0.06868 25 7 H 1S 0.11114 0.20046 -0.08585 -0.01450 -0.29550 26 8 H 1S 0.11945 0.19942 0.05477 -0.04131 0.27801 27 9 H 1S 0.12404 -0.00784 0.22089 0.21424 0.01214 28 10 H 1S 0.14129 -0.10608 0.14441 -0.19864 -0.10059 29 11 H 1S 0.13945 -0.12627 -0.12983 -0.19368 0.11470 30 12 H 1S 0.16103 -0.02470 -0.17100 0.23380 -0.06124 31 13 H 1S 0.16572 0.00327 0.16943 0.23358 0.04220 32 14 H 1S 0.11449 0.21184 0.05097 0.00080 0.29448 33 15 H 1S 0.11613 0.18797 -0.08814 -0.05436 -0.27787 34 16 H 1S 0.11812 -0.04396 -0.21732 0.21619 -0.01611 6 7 8 9 10 O O O O O Eigenvalues -- -0.66196 -0.62069 -0.58849 -0.53852 -0.51634 1 1 C 1S -0.14003 0.02456 -0.00476 -0.02445 0.00684 2 1PX 0.00336 0.00525 -0.17558 0.15778 -0.01243 3 1PY 0.10183 -0.07023 -0.07231 -0.18769 0.55478 4 1PZ 0.02891 -0.13031 0.44095 -0.20817 -0.05244 5 2 C 1S 0.14392 0.00859 -0.00397 -0.02449 0.01138 6 1PX -0.03742 -0.01291 -0.19145 0.08815 0.16795 7 1PY 0.09065 0.05974 0.01048 0.22881 -0.52905 8 1PZ -0.04937 -0.12934 0.44267 -0.20277 -0.03858 9 3 C 1S -0.24241 0.06512 -0.01142 -0.00327 0.04542 10 1PX 0.17674 -0.03519 -0.09538 -0.26396 0.00744 11 1PY -0.08508 0.35719 0.08077 0.01064 -0.04174 12 1PZ -0.25779 -0.14580 0.14417 0.28771 0.18106 13 4 C 1S 0.28007 -0.00892 0.02733 -0.01839 -0.00176 14 1PX 0.04017 0.06847 0.19333 0.20532 0.10326 15 1PY 0.17064 0.32405 -0.00150 -0.24688 0.01087 16 1PZ -0.12394 -0.22726 -0.14548 -0.19659 -0.00899 17 5 C 1S -0.27946 -0.00177 0.01801 -0.01333 -0.02433 18 1PX -0.09698 0.18135 0.17314 0.10142 0.16342 19 1PY 0.13634 -0.27886 0.07570 0.30413 0.03326 20 1PZ 0.11786 -0.23459 -0.13989 -0.19132 -0.10242 21 6 C 1S 0.24415 0.05756 -0.00402 -0.00312 0.02303 22 1PX -0.13638 0.09450 -0.06263 -0.24574 -0.00116 23 1PY -0.15589 -0.33742 -0.11535 -0.09256 -0.16639 24 1PZ 0.24716 -0.15620 0.14524 0.29065 0.13987 25 7 H 1S -0.08077 -0.02371 0.28144 -0.05685 -0.26136 26 8 H 1S 0.12504 0.10189 -0.24830 0.19761 -0.17983 27 9 H 1S -0.18994 0.26779 0.05822 0.04964 -0.02225 28 10 H 1S 0.25818 0.23642 0.14169 0.06518 0.04354 29 11 H 1S -0.25213 0.24348 0.13130 0.06671 0.10643 30 12 H 1S 0.24049 -0.15450 0.10109 0.23590 0.06780 31 13 H 1S -0.24690 -0.14978 0.09664 0.22877 0.14294 32 14 H 1S 0.07175 -0.03376 0.28377 -0.05535 -0.25094 33 15 H 1S -0.11378 0.11169 -0.24740 0.20105 -0.16956 34 16 H 1S 0.19812 0.25931 0.06424 0.03908 0.11939 11 12 13 14 15 O O O O O Eigenvalues -- -0.50888 -0.46048 -0.45306 -0.43909 -0.42927 1 1 C 1S 0.01382 0.00714 0.02190 -0.00905 -0.00483 2 1PX -0.00066 0.07414 -0.28367 0.14522 0.16638 3 1PY 0.12120 -0.00112 -0.10690 -0.02897 0.03342 4 1PZ 0.02251 -0.24659 -0.16551 0.03943 -0.40096 5 2 C 1S -0.00977 -0.00511 0.02256 -0.00456 0.00465 6 1PX 0.02829 -0.10078 -0.30509 0.13808 -0.16807 7 1PY -0.11769 -0.01566 0.01478 0.07604 -0.02582 8 1PZ -0.03845 0.22294 -0.19351 0.01958 0.40154 9 3 C 1S -0.04238 -0.04100 0.00203 -0.00678 0.00006 10 1PX -0.15747 -0.10109 0.31472 0.00725 0.09706 11 1PY 0.46607 -0.09258 0.03939 -0.33071 0.08260 12 1PZ -0.03681 0.32170 0.23368 0.06523 -0.18982 13 4 C 1S -0.05553 0.07805 0.01865 -0.05047 -0.02130 14 1PX 0.18090 0.24405 0.30110 -0.07254 -0.10608 15 1PY 0.04923 0.06679 0.17009 0.41510 0.00443 16 1PZ -0.23063 -0.20437 0.29539 -0.16776 0.12154 17 5 C 1S 0.05072 -0.07514 0.02267 -0.05161 0.01970 18 1PX -0.12720 -0.22491 0.36181 0.07571 0.10157 19 1PY -0.01499 -0.02973 -0.05062 -0.41338 0.01505 20 1PZ 0.21870 0.23016 0.26559 -0.15892 -0.12762 21 6 C 1S 0.05664 0.04046 0.00004 -0.00616 -0.00032 22 1PX -0.01021 0.15386 0.28292 -0.09525 -0.12375 23 1PY 0.46961 -0.04164 0.07087 0.30723 0.06053 24 1PZ 0.10839 -0.30417 0.25224 0.06072 0.19173 25 7 H 1S -0.03443 -0.17074 0.02962 0.00259 -0.30568 26 8 H 1S -0.02059 -0.17005 0.09676 0.03135 -0.29659 27 9 H 1S 0.34070 -0.09079 -0.05035 -0.27431 0.05419 28 10 H 1S 0.16889 0.28020 0.01867 0.23543 -0.12857 29 11 H 1S -0.13997 -0.28048 0.04688 0.22475 0.14222 30 12 H 1S 0.17753 -0.23597 0.07493 0.17228 0.16494 31 13 H 1S -0.13750 0.23822 0.06139 0.18191 -0.15791 32 14 H 1S -0.07347 0.17335 0.01861 -0.01349 0.30573 33 15 H 1S -0.05908 0.18555 0.07175 0.01528 0.29451 34 16 H 1S -0.32293 0.08730 -0.05626 -0.26855 -0.07116 16 17 18 19 20 O O V V V Eigenvalues -- -0.34165 -0.33368 0.01591 0.04074 0.09034 1 1 C 1S 0.06529 -0.00930 0.02633 -0.03287 0.03262 2 1PX 0.42049 0.36982 0.18351 -0.53236 0.32322 3 1PY -0.01467 0.05317 0.00243 -0.04882 0.02422 4 1PZ 0.13751 0.16789 0.07441 -0.20722 0.13046 5 2 C 1S 0.03326 0.06576 0.01956 0.04669 -0.04018 6 1PX 0.50767 0.13865 0.05077 0.53777 -0.32645 7 1PY 0.13644 0.08765 0.02837 0.13580 -0.08561 8 1PZ 0.21479 0.03179 0.02594 0.21687 -0.13744 9 3 C 1S -0.02665 -0.06168 -0.04889 -0.01759 0.03404 10 1PX -0.12168 0.42186 0.44532 -0.03693 -0.33439 11 1PY -0.02502 0.21729 0.18902 -0.00413 -0.13819 12 1PZ -0.13321 0.24982 0.30329 -0.03291 -0.20165 13 4 C 1S 0.00489 0.00288 -0.00647 0.01381 0.04867 14 1PX 0.11946 0.36878 -0.30830 0.25864 0.33952 15 1PY 0.00636 0.09739 -0.10092 0.04240 0.06120 16 1PZ 0.07576 0.34638 -0.26155 0.20069 0.30002 17 5 C 1S 0.00385 0.00191 -0.00461 -0.01428 -0.04711 18 1PX 0.37940 -0.11907 -0.28009 -0.31467 -0.33466 19 1PY 0.05244 0.00480 -0.00530 -0.05213 -0.06241 20 1PZ 0.33286 -0.12998 -0.22750 -0.24874 -0.29371 21 6 C 1S -0.05816 0.00830 -0.04524 0.00971 -0.02716 22 1PX 0.34366 -0.36495 0.47500 0.13832 0.33954 23 1PY -0.06091 0.01577 -0.02432 0.00499 -0.01257 24 1PZ 0.14845 -0.25301 0.29910 0.10071 0.19182 25 7 H 1S 0.02606 -0.01308 0.02919 0.03116 0.00281 26 8 H 1S -0.00695 0.06727 0.03247 -0.02162 -0.00389 27 9 H 1S 0.00271 0.03390 0.00662 -0.00166 0.01703 28 10 H 1S 0.00415 -0.04020 -0.02161 -0.00936 -0.00371 29 11 H 1S -0.03332 0.02590 -0.02230 0.00408 0.00560 30 12 H 1S -0.08042 -0.02441 0.00705 0.04958 0.01247 31 13 H 1S -0.06983 -0.05424 0.01940 -0.05244 -0.01240 32 14 H 1S 0.00278 0.03336 0.04011 -0.02969 -0.00557 33 15 H 1S 0.05533 -0.03760 0.02468 0.02369 0.00167 34 16 H 1S 0.03527 -0.01446 0.00459 -0.00324 -0.01623 21 22 23 24 25 V V V V V Eigenvalues -- 0.17449 0.19491 0.20977 0.21614 0.21717 1 1 C 1S 0.00498 0.00950 -0.02300 0.09648 0.02225 2 1PX -0.00202 0.00422 0.15251 -0.04195 0.01094 3 1PY 0.00417 -0.00687 0.04657 0.58524 0.01701 4 1PZ 0.00156 -0.00098 -0.39185 0.00954 -0.05188 5 2 C 1S -0.00393 0.00840 -0.02489 -0.08294 0.01350 6 1PX -0.00035 0.00325 0.16843 -0.15272 -0.00124 7 1PY 0.00509 0.00640 0.00679 0.57692 0.04807 8 1PZ -0.00020 -0.00248 -0.40607 -0.00439 -0.05629 9 3 C 1S -0.00969 -0.09733 -0.03224 0.05501 0.14253 10 1PX -0.11219 -0.19931 -0.02568 -0.02952 0.20468 11 1PY 0.16637 -0.01471 0.05082 0.00815 -0.41457 12 1PZ -0.00346 0.30757 -0.00510 0.05851 -0.01157 13 4 C 1S -0.22008 0.01565 0.03850 -0.03089 -0.26916 14 1PX -0.12109 -0.26676 -0.01989 -0.04319 0.14134 15 1PY 0.57166 -0.02648 0.02255 -0.00779 -0.11770 16 1PZ 0.02578 0.29943 0.01713 0.03632 -0.12251 17 5 C 1S 0.22297 0.00545 0.03370 0.05804 -0.21981 18 1PX -0.09456 -0.25125 -0.00716 0.03495 0.07531 19 1PY 0.57532 -0.07435 -0.02480 -0.00847 0.16670 20 1PZ -0.01629 0.29740 0.01269 -0.02705 -0.11237 21 6 C 1S 0.00935 -0.09338 -0.03028 -0.05677 0.11909 22 1PX 0.04316 -0.18710 -0.00068 0.02147 0.03185 23 1PY 0.18937 -0.06087 -0.05325 -0.03458 0.43151 24 1PZ 0.00969 0.29531 -0.01283 -0.05205 0.00503 25 7 H 1S 0.00156 -0.00135 0.40456 0.23499 0.04917 26 8 H 1S 0.00074 -0.01243 -0.37168 -0.23393 -0.08748 27 9 H 1S -0.24065 0.07427 -0.03120 -0.04740 0.32566 28 10 H 1S -0.07647 0.35909 -0.01775 0.07519 0.11605 29 11 H 1S 0.07795 0.36140 -0.01780 -0.08877 0.09233 30 12 H 1S -0.08796 -0.25279 0.04159 0.10439 -0.21135 31 13 H 1S 0.08613 -0.26087 0.03664 -0.09069 -0.22201 32 14 H 1S -0.00418 0.00005 0.41825 -0.25180 0.02489 33 15 H 1S -0.00043 -0.01363 -0.36243 0.22462 -0.05999 34 16 H 1S 0.23696 0.06927 -0.03031 -0.00094 0.32114 26 27 28 29 30 V V V V V Eigenvalues -- 0.21994 0.22094 0.22905 0.23569 0.23771 1 1 C 1S 0.00408 0.06933 0.07184 0.02150 -0.49768 2 1PX 0.01227 -0.02870 0.01129 -0.00423 0.10777 3 1PY 0.02889 0.14102 -0.07507 -0.02412 -0.15277 4 1PZ -0.00449 0.01564 -0.01292 0.01487 -0.09103 5 2 C 1S -0.00421 -0.06861 0.09682 -0.03561 0.52571 6 1PX -0.01975 -0.01585 -0.01542 0.01398 -0.06545 7 1PY 0.02357 0.14394 0.04137 -0.03172 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0.03058 14 1PX -0.00846 0.03050 0.03550 0.17333 15 1PY -0.23454 0.00732 0.01590 0.07745 16 1PZ 0.11016 -0.02906 -0.03585 -0.25218 17 5 C 1S -0.29945 -0.00757 0.00607 -0.02907 18 1PX -0.09534 0.00952 0.01182 -0.19757 19 1PY 0.24876 -0.00380 0.00380 0.00511 20 1PZ 0.10988 -0.00233 -0.00079 0.26058 21 6 C 1S 0.12560 0.03289 0.04373 -0.34212 22 1PX 0.17677 -0.01593 -0.02635 0.06829 23 1PY -0.12683 0.01030 0.00195 -0.09928 24 1PZ -0.25024 0.01841 0.03049 -0.16465 25 7 H 1S 0.02537 0.43525 0.11376 -0.11129 26 8 H 1S 0.03628 0.55243 0.03696 0.02160 27 9 H 1S -0.17229 -0.04004 -0.03606 -0.09727 28 10 H 1S 0.37453 -0.04193 -0.03851 -0.24726 29 11 H 1S 0.37395 -0.00126 -0.01224 0.25357 30 12 H 1S 0.18340 -0.04975 -0.06334 0.41470 31 13 H 1S 0.17618 -0.09101 -0.10911 -0.37911 32 14 H 1S 0.03910 -0.01557 0.41673 0.06155 33 15 H 1S 0.02320 -0.10769 0.56840 -0.07009 34 16 H 1S -0.23159 -0.01201 -0.03073 0.11285 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11781 2 1PX 0.00391 1.02612 3 1PY -0.06320 0.00185 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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 1.04477 17 5 C 1S 0.00000 1.10254 18 1PX 0.00000 0.00000 1.01023 19 1PY 0.00000 0.00000 0.00000 0.97932 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04017 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 1.12304 22 1PX 0.00000 1.01195 23 1PY 0.00000 0.00000 1.08878 24 1PZ 0.00000 0.00000 0.00000 1.06926 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86156 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 0.85462 27 9 H 1S 0.00000 0.86124 28 10 H 1S 0.00000 0.00000 0.86279 29 11 H 1S 0.00000 0.00000 0.00000 0.86351 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.84625 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 0.84656 32 14 H 1S 0.00000 0.86143 33 15 H 1S 0.00000 0.00000 0.85412 34 16 H 1S 0.00000 0.00000 0.00000 0.86044 Gross orbital populations: 1 1 1 C 1S 1.11781 2 1PX 1.02612 3 1PY 1.02932 4 1PZ 1.11888 5 2 C 1S 1.11758 6 1PX 1.02315 7 1PY 1.02713 8 1PZ 1.11693 9 3 C 1S 1.12335 10 1PX 0.99585 11 1PY 1.09729 12 1PZ 1.06625 13 4 C 1S 1.10293 14 1PX 0.99811 15 1PY 0.99668 16 1PZ 1.04477 17 5 C 1S 1.10254 18 1PX 1.01023 19 1PY 0.97932 20 1PZ 1.04017 21 6 C 1S 1.12304 22 1PX 1.01195 23 1PY 1.08878 24 1PZ 1.06926 25 7 H 1S 0.86156 26 8 H 1S 0.85462 27 9 H 1S 0.86124 28 10 H 1S 0.86279 29 11 H 1S 0.86351 30 12 H 1S 0.84625 31 13 H 1S 0.84656 32 14 H 1S 0.86143 33 15 H 1S 0.85412 34 16 H 1S 0.86044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.292124 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.284796 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.282755 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142484 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.132268 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.293044 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 0.861560 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854622 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861241 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862788 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863510 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846247 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 0.846565 0.000000 0.000000 0.000000 14 H 0.000000 0.861433 0.000000 0.000000 15 H 0.000000 0.000000 0.854121 0.000000 16 H 0.000000 0.000000 0.000000 0.860442 Mulliken charges: 1 1 C -0.292124 2 C -0.284796 3 C -0.282755 4 C -0.142484 5 C -0.132268 6 C -0.293044 7 H 0.138440 8 H 0.145378 9 H 0.138759 10 H 0.137212 11 H 0.136490 12 H 0.153753 13 H 0.153435 14 H 0.138567 15 H 0.145879 16 H 0.139558 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007805 2 C -0.000851 3 C 0.009440 4 C -0.005272 5 C 0.004221 6 C 0.000267 APT charges: 1 1 C -0.292124 2 C -0.284796 3 C -0.282755 4 C -0.142484 5 C -0.132268 6 C -0.293044 7 H 0.138440 8 H 0.145378 9 H 0.138759 10 H 0.137212 11 H 0.136490 12 H 0.153753 13 H 0.153435 14 H 0.138567 15 H 0.145879 16 H 0.139558 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007805 2 C -0.000851 3 C 0.009440 4 C -0.005272 5 C 0.004221 6 C 0.000267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2508 Y= 0.0039 Z= 0.1178 Tot= 0.2771 N-N= 1.433016405824D+02 E-N=-2.445717404139D+02 KE=-2.101762751504D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057436 -1.071405 2 O -0.959884 -0.975912 3 O -0.934549 -0.943399 4 O -0.805355 -0.816157 5 O -0.752499 -0.778861 6 O -0.661959 -0.682134 7 O -0.620691 -0.611429 8 O -0.588487 -0.585780 9 O -0.538521 -0.503040 10 O -0.516337 -0.492110 11 O -0.508883 -0.504067 12 O -0.460480 -0.478713 13 O -0.453058 -0.445115 14 O -0.439092 -0.446799 15 O -0.429274 -0.460351 16 O -0.341650 -0.358706 17 O -0.333680 -0.354834 18 V 0.015914 -0.263556 19 V 0.040740 -0.251107 20 V 0.090338 -0.220371 21 V 0.174491 -0.177311 22 V 0.194912 -0.203711 23 V 0.209773 -0.237591 24 V 0.216141 -0.165943 25 V 0.217174 -0.194423 26 V 0.219944 -0.164508 27 V 0.220939 -0.237538 28 V 0.229052 -0.244405 29 V 0.235694 -0.196792 30 V 0.237709 -0.232379 31 V 0.238377 -0.202223 32 V 0.246578 -0.209258 33 V 0.246847 -0.217323 34 V 0.248918 -0.209417 Total kinetic energy from orbitals=-2.101762751504D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.343 -2.972 55.437 -13.199 -2.420 26.412 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018670652 -0.003932560 0.006739870 2 6 -0.019653810 0.011383273 0.008521694 3 6 0.019670589 -0.011376462 -0.008498969 4 6 -0.000018058 -0.000040751 -0.000009582 5 6 0.000020859 0.000033367 0.000009223 6 6 0.018687861 0.003993060 -0.006756606 7 1 -0.000012417 -0.000007501 0.000010384 8 1 -0.000011410 -0.000005258 -0.000015021 9 1 0.000002747 -0.000011701 0.000001986 10 1 0.000002216 0.000006567 0.000013863 11 1 0.000006207 -0.000015646 0.000001040 12 1 -0.000009654 -0.000003708 -0.000014432 13 1 0.000004820 -0.000023696 0.000005349 14 1 -0.000028293 0.000004048 -0.000005325 15 1 0.000019949 0.000001889 0.000007785 16 1 -0.000010954 -0.000004922 -0.000011257 ------------------------------------------------------------------- Cartesian Forces: Max 0.019670589 RMS 0.006450748 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019530991 RMS 0.002793958 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00477 0.00165 0.00527 0.00778 0.01039 Eigenvalues --- 0.01109 0.01347 0.01467 0.01608 0.01891 Eigenvalues --- 0.02070 0.02132 0.02515 0.02561 0.03146 Eigenvalues --- 0.03318 0.03963 0.04456 0.05001 0.05500 Eigenvalues --- 0.05928 0.06018 0.06793 0.08116 0.09127 Eigenvalues --- 0.10759 0.11004 0.12075 0.21898 0.22768 Eigenvalues --- 0.24527 0.26083 0.26403 0.27132 0.27273 Eigenvalues --- 0.27363 0.27682 0.27911 0.40331 0.61830 Eigenvalues --- 0.63266 0.71363 Eigenvectors required to have negative eigenvalues: R6 R2 D33 D40 D16 1 0.49761 0.46821 -0.25611 0.22817 0.20224 D6 D34 D43 D45 A34 1 -0.20061 -0.18815 0.16577 -0.15361 0.15229 RFO step: Lambda0=1.930888693D-02 Lambda=-5.80367364D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.02988206 RMS(Int)= 0.00157096 Iteration 2 RMS(Cart)= 0.00124929 RMS(Int)= 0.00085022 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00085021 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55240 -0.00114 0.00000 0.02032 0.02015 2.57255 R2 4.31105 0.01512 0.00000 -0.17224 -0.17287 4.13817 R3 2.04386 -0.00120 0.00000 0.00000 0.00026 2.04412 R4 4.41125 0.00374 0.00000 -0.02707 -0.02661 4.38464 R5 2.04493 0.00001 0.00000 0.00120 0.00120 2.04613 R6 4.17629 0.01953 0.00000 -0.13116 -0.13114 4.04515 R7 2.04738 -0.00001 0.00000 0.00116 0.00116 2.04854 R8 4.37232 0.00414 0.00000 -0.02245 -0.02257 4.34975 R9 2.04636 0.00002 0.00000 0.00080 0.00080 2.04716 R10 2.55699 0.00040 0.00000 0.01698 0.01701 2.57400 R11 2.04495 0.00001 0.00000 0.00166 0.00166 2.04660 R12 2.05058 -0.00085 0.00000 -0.00016 -0.00005 2.05053 R13 2.73353 0.00120 0.00000 -0.02344 -0.02327 2.71026 R14 2.06029 0.00001 0.00000 -0.00106 -0.00106 2.05923 R15 2.55334 0.00084 0.00000 0.01694 0.01709 2.57043 R16 2.06108 0.00000 0.00000 -0.00108 -0.00108 2.06000 R17 2.04814 0.00029 0.00000 0.00069 0.00119 2.04933 R18 2.04334 -0.00001 0.00000 0.00100 0.00100 2.04434 R19 4.13060 0.00186 0.00000 0.04799 0.04770 4.17830 A1 1.91610 -0.00035 0.00000 0.00104 0.00048 1.91658 A2 2.13928 0.00120 0.00000 -0.00666 -0.00774 2.13154 A3 1.73671 0.00055 0.00000 -0.00444 -0.00343 1.73327 A4 2.13501 -0.00082 0.00000 -0.01491 -0.01699 2.11802 A5 1.48007 -0.00107 0.00000 0.03963 0.04021 1.52028 A6 1.46661 0.00074 0.00000 0.06699 0.06792 1.53453 A7 1.99123 -0.00025 0.00000 0.00031 -0.00307 1.98817 A8 1.92618 -0.00015 0.00000 0.07524 0.07499 2.00117 A9 1.91572 -0.00169 0.00000 0.00458 0.00433 1.92004 A10 2.12997 -0.00069 0.00000 -0.01627 -0.01884 2.11113 A11 1.71819 -0.00014 0.00000 0.00307 0.00387 1.72206 A12 2.13461 0.00077 0.00000 -0.01012 -0.01179 2.12282 A13 1.49861 0.00113 0.00000 0.06833 0.06923 1.56784 A14 1.49425 0.00037 0.00000 0.04668 0.04725 1.54151 A15 1.96966 -0.00022 0.00000 0.07276 0.07285 2.04252 A16 1.99078 0.00000 0.00000 -0.00325 -0.00711 1.98368 A17 1.21941 0.00049 0.00000 0.04064 0.04041 1.25982 A18 1.72210 0.00335 0.00000 0.03788 0.03810 1.76020 A19 1.77985 -0.00011 0.00000 -0.01108 -0.01114 1.76871 A20 2.12972 -0.00006 0.00000 -0.01110 -0.01134 2.11839 A21 2.14806 0.00113 0.00000 -0.00529 -0.00704 2.14103 A22 1.97699 -0.00033 0.00000 -0.00294 -0.00437 1.97262 A23 2.12432 -0.00009 0.00000 -0.01244 -0.01338 2.11094 A24 2.11233 0.00004 0.00000 -0.00573 -0.00548 2.10685 A25 2.03505 0.00012 0.00000 0.01345 0.01366 2.04871 A26 2.12684 0.00034 0.00000 -0.01298 -0.01381 2.11303 A27 2.03395 -0.00008 0.00000 0.01343 0.01359 2.04754 A28 2.11197 -0.00016 0.00000 -0.00515 -0.00502 2.10694 A29 1.69598 0.00353 0.00000 0.04657 0.04730 1.74328 A30 1.81074 -0.00021 0.00000 -0.03410 -0.03479 1.77594 A31 2.15397 0.00026 0.00000 -0.01004 -0.01261 2.14136 A32 2.13318 -0.00020 0.00000 -0.01024 -0.01022 2.12296 A33 1.97635 0.00020 0.00000 0.00359 0.00245 1.97881 A34 1.56543 0.00506 0.00000 -0.06643 -0.06530 1.50013 D1 -0.01348 0.00026 0.00000 -0.00293 -0.00294 -0.01643 D2 1.69215 0.00023 0.00000 0.07912 0.07869 1.77085 D3 -0.46832 0.00106 0.00000 -0.00999 -0.00993 -0.47825 D4 -1.71569 0.00061 0.00000 -0.06058 -0.06034 -1.77603 D5 1.67312 -0.00081 0.00000 0.04499 0.04485 1.71796 D6 -2.90443 -0.00083 0.00000 0.12703 0.12648 -2.77795 D7 1.21828 -0.00001 0.00000 0.03793 0.03786 1.25614 D8 -0.02909 -0.00046 0.00000 -0.01266 -0.01255 -0.04164 D9 0.44044 -0.00031 0.00000 0.00534 0.00507 0.44551 D10 2.14608 -0.00033 0.00000 0.08739 0.08670 2.23278 D11 -0.01440 0.00049 0.00000 -0.00172 -0.00192 -0.01632 D12 -1.26176 0.00004 0.00000 -0.05230 -0.05233 -1.31410 D13 -1.68128 -0.00009 0.00000 -0.08151 -0.08121 -1.76248 D14 0.02436 -0.00011 0.00000 0.00053 0.00043 0.02479 D15 -2.13611 0.00071 0.00000 -0.08857 -0.08820 -2.22431 D16 2.89971 0.00026 0.00000 -0.13916 -0.13861 2.76110 D17 -0.89436 0.00159 0.00000 0.01223 0.01185 -0.88252 D18 -3.08886 0.00050 0.00000 0.01634 0.01672 -3.07214 D19 -3.03769 0.00075 0.00000 0.00459 0.00466 -3.03303 D20 1.05099 -0.00035 0.00000 0.00870 0.00953 1.06053 D21 1.23950 0.00095 0.00000 0.02049 0.01963 1.25912 D22 -0.95500 -0.00015 0.00000 0.02460 0.02450 -0.93051 D23 0.92231 -0.00167 0.00000 -0.00877 -0.00894 0.91337 D24 3.11268 -0.00053 0.00000 -0.01049 -0.01087 3.10181 D25 -1.21795 -0.00111 0.00000 -0.01798 -0.01753 -1.23548 D26 0.97243 0.00002 0.00000 -0.01969 -0.01947 0.95296 D27 3.06588 -0.00093 0.00000 -0.00133 -0.00214 3.06375 D28 -1.02693 0.00020 0.00000 -0.00305 -0.00407 -1.03100 D29 -1.07830 0.00194 0.00000 0.03898 0.03853 -1.03976 D30 1.89547 0.00247 0.00000 0.00607 0.00600 1.90148 D31 -2.99918 -0.00032 0.00000 0.02975 0.02955 -2.96962 D32 -0.02541 0.00021 0.00000 -0.00316 -0.00297 -0.02838 D33 0.41346 -0.00377 0.00000 0.12072 0.12038 0.53384 D34 -2.89595 -0.00324 0.00000 0.08781 0.08785 -2.80810 D35 -0.00508 -0.00013 0.00000 -0.00440 -0.00424 -0.00932 D36 2.98320 0.00059 0.00000 -0.03903 -0.03895 2.94426 D37 -2.98590 -0.00064 0.00000 0.02875 0.02889 -2.95702 D38 0.00238 0.00008 0.00000 -0.00588 -0.00582 -0.00344 D39 1.04350 -0.00100 0.00000 -0.02196 -0.02128 1.02222 D40 -0.38274 0.00268 0.00000 -0.12866 -0.12835 -0.51110 D41 2.98518 0.00122 0.00000 -0.03442 -0.03438 2.95080 D42 -1.93802 -0.00176 0.00000 0.01265 0.01303 -1.92498 D43 2.91893 0.00192 0.00000 -0.09406 -0.09404 2.82489 D44 0.00366 0.00046 0.00000 0.00018 -0.00007 0.00360 D45 1.99150 0.00036 0.00000 0.10052 0.09978 2.09128 D46 -0.39472 0.00060 0.00000 -0.00041 0.00003 -0.39469 D47 -1.35819 0.00165 0.00000 0.01242 0.01153 -1.34667 Item Value Threshold Converged? Maximum Force 0.019531 0.000450 NO RMS Force 0.002794 0.000300 NO Maximum Displacement 0.126969 0.001800 NO RMS Displacement 0.030127 0.001200 NO Predicted change in Energy= 6.813136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.355258 0.910502 0.231480 2 6 0 -1.571906 -0.433482 0.229004 3 6 0 0.159225 -1.453123 -0.509707 4 6 0 1.128798 -0.921737 0.285826 5 6 0 1.380928 0.490079 0.298330 6 6 0 0.667408 1.337566 -0.490867 7 1 0 -1.714822 1.552620 -0.561284 8 1 0 -1.515715 -1.009084 1.145887 9 1 0 -0.145475 -2.487848 -0.412611 10 1 0 1.604402 -1.522665 1.060506 11 1 0 2.030488 0.875281 1.084473 12 1 0 0.245701 1.035694 -1.443281 13 1 0 -0.122443 -1.015337 -1.461775 14 1 0 -2.149019 -0.914447 -0.551492 15 1 0 -1.099137 1.438191 1.141607 16 1 0 0.723577 2.410818 -0.367148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361336 0.000000 3 C 2.903401 2.140601 0.000000 4 C 3.087164 2.745072 1.362100 0.000000 5 C 2.769104 3.094673 2.433417 1.434207 0.000000 6 C 2.189828 2.944376 2.836644 2.433225 1.360212 7 H 1.081701 2.142331 3.542486 3.863446 3.384022 8 H 2.132298 1.084043 2.396578 2.782226 3.369924 9 H 3.664315 2.582013 1.083016 2.136420 3.421022 10 H 3.920098 3.459283 2.135168 1.089698 2.163791 11 H 3.491720 3.927076 3.385927 2.163367 1.090105 12 H 2.320252 2.873797 2.659558 2.757029 2.149336 13 H 2.845312 2.301788 1.085093 2.151389 2.761226 14 H 2.138584 1.083310 2.370634 3.383081 3.892996 15 H 1.082768 2.135303 3.559496 3.356384 2.785814 16 H 2.632653 3.703334 3.907539 3.420015 2.136401 6 7 8 9 10 6 C 0.000000 7 H 2.392953 0.000000 8 H 3.598855 3.084867 0.000000 9 H 3.911610 4.337088 2.548179 0.000000 10 H 3.386095 4.806748 3.163256 2.482684 0.000000 11 H 2.133868 4.146643 4.016237 4.276297 2.435626 12 H 1.084460 2.211060 3.739986 3.691971 3.828866 13 H 2.665084 3.152929 2.956543 1.808193 3.098592 14 H 3.606590 2.505004 1.814146 2.551287 4.129968 15 H 2.407443 1.814387 2.482481 4.328839 4.010283 16 H 1.081819 2.592293 4.358835 4.975364 4.276253 11 12 13 14 15 11 H 0.000000 12 H 3.098505 0.000000 13 H 3.833135 2.083891 0.000000 14 H 4.831955 3.214502 2.223916 0.000000 15 H 3.180359 2.941469 3.708279 3.082814 0.000000 16 H 2.484571 1.810357 3.694929 4.398088 2.558248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419054 -0.815973 -0.248153 2 6 0 -1.542321 0.539769 -0.249935 3 6 0 0.246596 1.438929 0.507336 4 6 0 1.186139 0.840155 -0.276276 5 6 0 1.340228 -0.585730 -0.284021 6 6 0 0.560893 -1.380234 0.498012 7 1 0 -1.831151 -1.430047 0.541257 8 1 0 -1.436035 1.108183 -1.166864 9 1 0 0.015258 2.492025 0.405378 10 1 0 1.710937 1.405158 -1.046211 11 1 0 1.970538 -1.016541 -1.062122 12 1 0 0.150222 -1.047946 1.445107 13 1 0 -0.075491 1.023652 1.456668 14 1 0 -2.093681 1.061097 0.523228 15 1 0 -1.189650 -1.362011 -1.154576 16 1 0 0.544167 -2.455061 0.376356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3935624 3.7820634 2.4092454 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7541736791 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999389 0.000703 0.005877 0.034436 Ang= 4.00 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(RPM6) = 0.111400025437 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012910128 0.000857454 0.005464708 2 6 -0.015935244 0.004847112 0.006794154 3 6 0.010924865 -0.009987783 -0.007469920 4 6 0.000847160 0.004032702 0.002364155 5 6 -0.000380193 -0.004041658 0.002429441 6 6 0.011930148 0.005085945 -0.006509339 7 1 0.000480141 -0.000079374 -0.000671776 8 1 0.001940442 -0.000943133 -0.000476216 9 1 0.000100863 -0.000123053 -0.000044695 10 1 0.000256350 0.000140106 -0.000005191 11 1 0.000171703 -0.000231454 -0.000004185 12 1 -0.000446427 -0.000091575 -0.000113050 13 1 -0.000130824 0.000603582 -0.000201281 14 1 0.001257885 -0.000449218 -0.000933988 15 1 0.001623829 0.000223142 -0.000281385 16 1 0.000269429 0.000157204 -0.000341433 ------------------------------------------------------------------- Cartesian Forces: Max 0.015935244 RMS 0.004706660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011504413 RMS 0.001814825 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01755 0.00165 0.00531 0.00781 0.01051 Eigenvalues --- 0.01109 0.01355 0.01472 0.01606 0.01891 Eigenvalues --- 0.02068 0.02130 0.02543 0.02592 0.03140 Eigenvalues --- 0.03328 0.03959 0.04572 0.04998 0.05496 Eigenvalues --- 0.05933 0.06061 0.06776 0.08087 0.09132 Eigenvalues --- 0.10751 0.10993 0.12068 0.21875 0.22753 Eigenvalues --- 0.24515 0.26082 0.26401 0.27128 0.27272 Eigenvalues --- 0.27359 0.27681 0.27911 0.40194 0.61818 Eigenvalues --- 0.63252 0.71104 Eigenvectors required to have negative eigenvalues: R6 R2 D33 D40 D34 1 -0.51957 -0.48709 0.24844 -0.21869 0.19640 D6 D16 D43 A34 D45 1 0.18834 -0.18829 -0.17098 -0.15779 0.13416 RFO step: Lambda0=8.496682593D-03 Lambda=-1.26481987D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.02508208 RMS(Int)= 0.00120419 Iteration 2 RMS(Cart)= 0.00092186 RMS(Int)= 0.00067482 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00067482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57255 0.00327 0.00000 0.03097 0.03096 2.60351 R2 4.13817 0.00911 0.00000 -0.18021 -0.18024 3.95793 R3 2.04412 -0.00019 0.00000 0.00110 0.00099 2.04511 R4 4.38464 0.00271 0.00000 0.00193 0.00157 4.38621 R5 2.04613 0.00026 0.00000 0.00072 0.00072 2.04686 R6 4.04515 0.01150 0.00000 -0.14750 -0.14739 3.89776 R7 2.04854 0.00020 0.00000 0.00084 0.00084 2.04939 R8 4.34975 0.00306 0.00000 0.00651 0.00603 4.35578 R9 2.04716 0.00020 0.00000 0.00142 0.00142 2.04858 R10 2.57400 0.00308 0.00000 0.02658 0.02655 2.60055 R11 2.04660 0.00009 0.00000 0.00104 0.00104 2.04764 R12 2.05053 -0.00028 0.00000 0.00138 0.00211 2.05263 R13 2.71026 -0.00130 0.00000 -0.03715 -0.03714 2.67312 R14 2.05923 0.00003 0.00000 -0.00057 -0.00057 2.05866 R15 2.57043 0.00333 0.00000 0.02619 0.02623 2.59666 R16 2.06000 0.00002 0.00000 -0.00066 -0.00066 2.05934 R17 2.04933 0.00016 0.00000 0.00097 0.00203 2.05136 R18 2.04434 0.00013 0.00000 0.00126 0.00126 2.04560 R19 4.17830 0.00120 0.00000 0.08427 0.08424 4.26254 A1 1.91658 -0.00039 0.00000 0.00152 0.00134 1.91791 A2 2.13154 0.00075 0.00000 -0.01670 -0.01783 2.11371 A3 1.73327 0.00019 0.00000 -0.00415 -0.00308 1.73019 A4 2.11802 -0.00019 0.00000 -0.01290 -0.01451 2.10351 A5 1.52028 -0.00075 0.00000 0.04435 0.04455 1.56484 A6 1.53453 -0.00006 0.00000 0.05300 0.05401 1.58853 A7 1.98817 -0.00018 0.00000 -0.00116 -0.00390 1.98427 A8 2.00117 -0.00057 0.00000 0.05785 0.05723 2.05839 A9 1.92004 -0.00101 0.00000 0.00528 0.00526 1.92530 A10 2.11113 -0.00004 0.00000 -0.01267 -0.01398 2.09715 A11 1.72206 -0.00017 0.00000 0.00224 0.00300 1.72505 A12 2.12282 0.00067 0.00000 -0.01617 -0.01708 2.10574 A13 1.56784 -0.00007 0.00000 0.04308 0.04384 1.61168 A14 1.54151 -0.00021 0.00000 0.03736 0.03743 1.57893 A15 2.04252 -0.00078 0.00000 0.04559 0.04519 2.08770 A16 1.98368 -0.00013 0.00000 -0.00314 -0.00505 1.97862 A17 1.25982 -0.00009 0.00000 0.03305 0.03333 1.29315 A18 1.76020 0.00085 0.00000 0.00712 0.00709 1.76729 A19 1.76871 0.00023 0.00000 0.00244 0.00247 1.77118 A20 2.11839 0.00028 0.00000 -0.01325 -0.01372 2.10467 A21 2.14103 0.00057 0.00000 -0.01251 -0.01401 2.12702 A22 1.97262 -0.00004 0.00000 -0.00082 -0.00251 1.97011 A23 2.11094 0.00062 0.00000 -0.00989 -0.01017 2.10077 A24 2.10685 -0.00006 0.00000 -0.00830 -0.00819 2.09866 A25 2.04871 -0.00040 0.00000 0.01606 0.01615 2.06486 A26 2.11303 0.00068 0.00000 -0.01059 -0.01080 2.10223 A27 2.04754 -0.00042 0.00000 0.01604 0.01609 2.06363 A28 2.10694 -0.00010 0.00000 -0.00795 -0.00789 2.09905 A29 1.74328 0.00109 0.00000 0.01476 0.01481 1.75809 A30 1.77594 0.00019 0.00000 -0.01205 -0.01231 1.76363 A31 2.14136 0.00029 0.00000 -0.01153 -0.01362 2.12773 A32 2.12296 0.00014 0.00000 -0.01370 -0.01420 2.10877 A33 1.97881 -0.00004 0.00000 0.00001 -0.00166 1.97715 A34 1.50013 0.00292 0.00000 -0.08102 -0.08007 1.42006 D1 -0.01643 0.00014 0.00000 0.00090 0.00099 -0.01543 D2 1.77085 -0.00067 0.00000 0.05292 0.05321 1.82406 D3 -0.47825 0.00057 0.00000 -0.00200 -0.00104 -0.47929 D4 -1.77603 0.00079 0.00000 -0.04239 -0.04169 -1.81771 D5 1.71796 -0.00073 0.00000 0.05048 0.04989 1.76785 D6 -2.77795 -0.00154 0.00000 0.10250 0.10210 -2.67585 D7 1.25614 -0.00031 0.00000 0.04757 0.04785 1.30399 D8 -0.04164 -0.00009 0.00000 0.00719 0.00721 -0.03443 D9 0.44551 -0.00015 0.00000 0.00455 0.00351 0.44901 D10 2.23278 -0.00096 0.00000 0.05656 0.05572 2.28850 D11 -0.01632 0.00027 0.00000 0.00164 0.00147 -0.01485 D12 -1.31410 0.00050 0.00000 -0.03875 -0.03918 -1.35327 D13 -1.76248 0.00057 0.00000 -0.06097 -0.06115 -1.82363 D14 0.02479 -0.00024 0.00000 -0.00896 -0.00893 0.01586 D15 -2.22431 0.00100 0.00000 -0.06388 -0.06319 -2.28749 D16 2.76110 0.00122 0.00000 -0.10427 -0.10383 2.65727 D17 -0.88252 0.00092 0.00000 -0.00596 -0.00637 -0.88889 D18 -3.07214 0.00028 0.00000 0.00765 0.00794 -3.06420 D19 -3.03303 0.00048 0.00000 -0.00586 -0.00574 -3.03877 D20 1.06053 -0.00016 0.00000 0.00775 0.00858 1.06910 D21 1.25912 0.00061 0.00000 0.00186 0.00107 1.26019 D22 -0.93051 -0.00003 0.00000 0.01547 0.01538 -0.91512 D23 0.91337 -0.00108 0.00000 0.00134 0.00153 0.91490 D24 3.10181 -0.00037 0.00000 -0.00942 -0.00976 3.09205 D25 -1.23548 -0.00077 0.00000 -0.00474 -0.00432 -1.23980 D26 0.95296 -0.00005 0.00000 -0.01550 -0.01560 0.93735 D27 3.06375 -0.00065 0.00000 0.00044 0.00028 3.06402 D28 -1.03100 0.00007 0.00000 -0.01033 -0.01101 -1.04201 D29 -1.03976 0.00046 0.00000 0.01383 0.01361 -1.02615 D30 1.90148 0.00143 0.00000 0.00292 0.00285 1.90433 D31 -2.96962 -0.00056 0.00000 0.01138 0.01144 -2.95818 D32 -0.02838 0.00041 0.00000 0.00048 0.00068 -0.02770 D33 0.53384 -0.00332 0.00000 0.10240 0.10219 0.63604 D34 -2.80810 -0.00236 0.00000 0.09150 0.09144 -2.71667 D35 -0.00932 0.00004 0.00000 -0.00174 -0.00170 -0.01102 D36 2.94426 0.00101 0.00000 -0.01737 -0.01740 2.92686 D37 -2.95702 -0.00093 0.00000 0.01141 0.01149 -2.94553 D38 -0.00344 0.00005 0.00000 -0.00422 -0.00421 -0.00765 D39 1.02222 -0.00003 0.00000 -0.00099 -0.00050 1.02172 D40 -0.51110 0.00261 0.00000 -0.10926 -0.10920 -0.62030 D41 2.95080 0.00105 0.00000 -0.01104 -0.01114 2.93965 D42 -1.92498 -0.00101 0.00000 0.01262 0.01296 -1.91202 D43 2.82489 0.00164 0.00000 -0.09565 -0.09574 2.72915 D44 0.00360 0.00008 0.00000 0.00257 0.00232 0.00592 D45 2.09128 -0.00088 0.00000 0.06867 0.06854 2.15982 D46 -0.39469 0.00038 0.00000 0.00241 0.00209 -0.39260 D47 -1.34667 0.00058 0.00000 -0.02432 -0.02469 -1.37136 Item Value Threshold Converged? Maximum Force 0.011504 0.000450 NO RMS Force 0.001815 0.000300 NO Maximum Displacement 0.097706 0.001800 NO RMS Displacement 0.025115 0.001200 NO Predicted change in Energy= 3.916076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303554 0.916110 0.222059 2 6 0 -1.525177 -0.443663 0.219516 3 6 0 0.130787 -1.437644 -0.504453 4 6 0 1.126381 -0.913759 0.288092 5 6 0 1.370313 0.479532 0.302312 6 6 0 0.625397 1.324949 -0.484138 7 1 0 -1.714518 1.551031 -0.552017 8 1 0 -1.507652 -1.000279 1.150100 9 1 0 -0.173772 -2.471821 -0.395676 10 1 0 1.600715 -1.529080 1.051747 11 1 0 2.017379 0.881751 1.081475 12 1 0 0.279506 1.034533 -1.471258 13 1 0 -0.092526 -1.032793 -1.487343 14 1 0 -2.144442 -0.901244 -0.543582 15 1 0 -1.095921 1.437896 1.148257 16 1 0 0.673836 2.397508 -0.346144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377717 0.000000 3 C 2.850493 2.062607 0.000000 4 C 3.042591 2.693781 1.376151 0.000000 5 C 2.710462 3.040232 2.421334 1.414555 0.000000 6 C 2.094449 2.871948 2.806594 2.420565 1.374094 7 H 1.082224 2.147072 3.512775 3.853787 3.375525 8 H 2.139033 1.084488 2.369244 2.772845 3.345335 9 H 3.624373 2.513600 1.083564 2.141377 3.403215 10 H 3.886143 3.412029 2.142617 1.089396 2.156215 11 H 3.430506 3.879355 3.384374 2.155734 1.089756 12 H 2.321083 2.881087 2.658663 2.758324 2.154863 13 H 2.861269 2.304979 1.086207 2.156866 2.762226 14 H 2.143845 1.084061 2.337932 3.374925 3.869830 15 H 1.083151 2.141748 3.536240 3.347953 2.777840 16 H 2.535245 3.637016 3.876642 3.401697 2.141076 6 7 8 9 10 6 C 0.000000 7 H 2.351791 0.000000 8 H 3.553493 3.073952 0.000000 9 H 3.880974 4.310647 2.516763 0.000000 10 H 3.384622 4.801032 3.154559 2.476409 0.000000 11 H 2.141304 4.128351 3.996572 4.269609 2.446753 12 H 1.085535 2.255638 3.769073 3.695519 3.831874 13 H 2.660973 3.190899 2.993282 1.808076 3.091981 14 H 3.554079 2.489690 1.812144 2.524308 4.118914 15 H 2.374954 1.812841 2.472696 4.303484 4.010499 16 H 1.082484 2.542271 4.306111 4.942799 4.269812 11 12 13 14 15 11 H 0.000000 12 H 3.091923 0.000000 13 H 3.836144 2.100596 0.000000 14 H 4.810471 3.237799 2.262377 0.000000 15 H 3.163288 2.986027 3.749332 3.071366 0.000000 16 H 2.478048 1.810822 3.695485 4.343206 2.507216 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398582 -0.771691 -0.249976 2 6 0 -1.471980 0.604062 -0.254582 3 6 0 0.266455 1.416352 0.501975 4 6 0 1.215697 0.784768 -0.268630 5 6 0 1.307886 -0.626765 -0.275171 6 6 0 0.459963 -1.383559 0.497114 7 1 0 -1.891578 -1.355339 0.516522 8 1 0 -1.375277 1.151712 -1.185626 9 1 0 0.077731 2.476917 0.384945 10 1 0 1.769346 1.342129 -1.023350 11 1 0 1.923586 -1.099701 -1.039902 12 1 0 0.127253 -1.053444 1.476253 13 1 0 -0.019463 1.042018 1.480734 14 1 0 -2.053735 1.128968 0.494565 15 1 0 -1.229545 -1.316640 -1.170667 16 1 0 0.395049 -2.455633 0.362149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424038 3.9218985 2.4788343 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4149534927 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 0.000717 0.005044 0.019301 Ang= 2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112804644552 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0054 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 0.008611056 0.014643758 -0.001913016 2 6 0.001012203 -0.016212593 -0.001495170 3 6 -0.013619789 -0.002425161 -0.004328844 4 6 0.008890012 0.013194254 0.007796040 5 6 0.004131796 -0.015777968 0.007817060 6 6 -0.012720403 0.006836732 -0.004077223 7 1 -0.001374883 0.000203275 -0.000418390 8 1 0.000379432 -0.000402568 0.000525246 9 1 0.000494130 -0.000552302 -0.000398738 10 1 0.000815472 -0.000075979 -0.000494883 11 1 0.000867669 -0.000214289 -0.000556260 12 1 0.000963939 -0.000031652 -0.000953761 13 1 0.001224749 -0.000053985 -0.001050317 14 1 -0.000699484 0.000063357 -0.000447872 15 1 0.000074312 0.000274257 0.000764864 16 1 0.000949787 0.000530864 -0.000768735 ------------------------------------------------------------------- Cartesian Forces: Max 0.016212593 RMS 0.005858883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014405312 RMS 0.002543848 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06690 0.00171 0.00590 0.00778 0.01105 Eigenvalues --- 0.01123 0.01374 0.01476 0.01609 0.01892 Eigenvalues --- 0.02066 0.02117 0.02541 0.02697 0.03131 Eigenvalues --- 0.03340 0.03953 0.04753 0.04990 0.05481 Eigenvalues --- 0.05924 0.06179 0.06709 0.08027 0.09132 Eigenvalues --- 0.10736 0.10984 0.12052 0.21785 0.22689 Eigenvalues --- 0.24473 0.26081 0.26395 0.27116 0.27267 Eigenvalues --- 0.27348 0.27679 0.27908 0.39654 0.61799 Eigenvalues --- 0.63214 0.69968 Eigenvectors required to have negative eigenvalues: R6 R2 D33 D34 D40 1 -0.54766 -0.51377 0.22614 0.20059 -0.19666 D43 A34 D6 D16 R13 1 -0.17227 -0.16978 0.15559 -0.15155 -0.12894 RFO step: Lambda0=1.809791917D-03 Lambda=-1.43982215D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01604123 RMS(Int)= 0.00025882 Iteration 2 RMS(Cart)= 0.00023076 RMS(Int)= 0.00012232 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60351 0.01441 0.00000 0.00450 0.00444 2.60795 R2 3.95793 -0.00444 0.00000 0.06975 0.06970 4.02764 R3 2.04511 0.00124 0.00000 0.00066 0.00067 2.04578 R4 4.38621 -0.00075 0.00000 0.03876 0.03881 4.42502 R5 2.04686 0.00080 0.00000 -0.00022 -0.00022 2.04664 R6 3.89776 -0.00459 0.00000 0.09237 0.09243 3.99019 R7 2.04939 0.00066 0.00000 -0.00125 -0.00125 2.04813 R8 4.35578 0.00015 0.00000 0.05101 0.05095 4.40673 R9 2.04858 0.00069 0.00000 -0.00109 -0.00109 2.04749 R10 2.60055 0.01236 0.00000 0.00520 0.00520 2.60575 R11 2.04764 0.00035 0.00000 -0.00230 -0.00230 2.04534 R12 2.05263 0.00066 0.00000 -0.00047 -0.00049 2.05215 R13 2.67312 -0.00778 0.00000 -0.00609 -0.00603 2.66709 R14 2.05866 0.00005 0.00000 0.00091 0.00091 2.05957 R15 2.59666 0.01269 0.00000 0.00615 0.00621 2.60287 R16 2.05934 0.00004 0.00000 0.00061 0.00061 2.05995 R17 2.05136 0.00044 0.00000 -0.00049 -0.00046 2.05091 R18 2.04560 0.00047 0.00000 -0.00115 -0.00115 2.04445 R19 4.26254 0.00027 0.00000 0.04642 0.04638 4.30892 A1 1.91791 -0.00036 0.00000 -0.00040 -0.00048 1.91744 A2 2.11371 -0.00040 0.00000 -0.00185 -0.00185 2.11186 A3 1.73019 -0.00040 0.00000 -0.00423 -0.00412 1.72607 A4 2.10351 0.00005 0.00000 0.00482 0.00466 2.10817 A5 1.56484 0.00065 0.00000 -0.00156 -0.00148 1.56336 A6 1.58853 0.00004 0.00000 -0.02098 -0.02093 1.56761 A7 1.98427 0.00025 0.00000 0.00695 0.00683 1.99109 A8 2.05839 0.00026 0.00000 -0.02324 -0.02334 2.03505 A9 1.92530 -0.00037 0.00000 -0.00501 -0.00504 1.92026 A10 2.09715 0.00009 0.00000 0.00938 0.00881 2.10596 A11 1.72505 -0.00060 0.00000 -0.00345 -0.00333 1.72172 A12 2.10574 -0.00015 0.00000 0.00353 0.00327 2.10901 A13 1.61168 -0.00009 0.00000 -0.03480 -0.03467 1.57701 A14 1.57893 0.00040 0.00000 -0.01058 -0.01045 1.56848 A15 2.08770 0.00015 0.00000 -0.03940 -0.03940 2.04830 A16 1.97862 0.00011 0.00000 0.01102 0.01043 1.98905 A17 1.29315 0.00041 0.00000 -0.00506 -0.00517 1.28798 A18 1.76729 -0.00114 0.00000 -0.02258 -0.02254 1.74475 A19 1.77118 0.00051 0.00000 0.01326 0.01318 1.78436 A20 2.10467 0.00024 0.00000 0.00474 0.00482 2.10949 A21 2.12702 -0.00087 0.00000 -0.00183 -0.00216 2.12485 A22 1.97011 0.00004 0.00000 0.00854 0.00836 1.97847 A23 2.10077 0.00092 0.00000 0.00961 0.00937 2.11015 A24 2.09866 -0.00015 0.00000 -0.00277 -0.00286 2.09580 A25 2.06486 -0.00061 0.00000 -0.00132 -0.00140 2.06346 A26 2.10223 0.00073 0.00000 0.00834 0.00819 2.11042 A27 2.06363 -0.00051 0.00000 -0.00062 -0.00070 2.06293 A28 2.09905 -0.00008 0.00000 -0.00275 -0.00285 2.09620 A29 1.75809 -0.00105 0.00000 -0.01915 -0.01915 1.73894 A30 1.76363 0.00048 0.00000 0.02020 0.02013 1.78376 A31 2.12773 -0.00031 0.00000 -0.00030 -0.00049 2.12725 A32 2.10877 0.00034 0.00000 0.00268 0.00280 2.11157 A33 1.97715 -0.00041 0.00000 0.00243 0.00239 1.97954 A34 1.42006 -0.00132 0.00000 0.00938 0.00947 1.42953 D1 -0.01543 -0.00003 0.00000 0.00785 0.00785 -0.00758 D2 1.82406 -0.00036 0.00000 -0.03506 -0.03519 1.78887 D3 -0.47929 -0.00007 0.00000 0.01518 0.01508 -0.46422 D4 -1.81771 -0.00020 0.00000 0.02297 0.02296 -1.79476 D5 1.76785 0.00034 0.00000 0.00467 0.00472 1.77257 D6 -2.67585 0.00002 0.00000 -0.03824 -0.03832 -2.71416 D7 1.30399 0.00030 0.00000 0.01200 0.01195 1.31593 D8 -0.03443 0.00018 0.00000 0.01979 0.01983 -0.01460 D9 0.44901 0.00017 0.00000 0.00026 0.00032 0.44934 D10 2.28850 -0.00016 0.00000 -0.04264 -0.04271 2.24579 D11 -0.01485 0.00013 0.00000 0.00759 0.00755 -0.00730 D12 -1.35327 0.00000 0.00000 0.01538 0.01543 -1.33784 D13 -1.82363 0.00014 0.00000 0.03229 0.03236 -1.79127 D14 0.01586 -0.00018 0.00000 -0.01062 -0.01068 0.00517 D15 -2.28749 0.00010 0.00000 0.03962 0.03958 -2.24791 D16 2.65727 -0.00003 0.00000 0.04741 0.04746 2.70473 D17 -0.88889 0.00013 0.00000 -0.01022 -0.01024 -0.89913 D18 -3.06420 -0.00003 0.00000 -0.01345 -0.01337 -3.07757 D19 -3.03877 0.00037 0.00000 -0.00745 -0.00749 -3.04626 D20 1.06910 0.00021 0.00000 -0.01068 -0.01062 1.05849 D21 1.26019 0.00010 0.00000 -0.01436 -0.01440 1.24580 D22 -0.91512 -0.00005 0.00000 -0.01758 -0.01752 -0.93265 D23 0.91490 -0.00009 0.00000 -0.00287 -0.00284 0.91205 D24 3.09205 -0.00007 0.00000 -0.00132 -0.00136 3.09069 D25 -1.23980 -0.00004 0.00000 0.00460 0.00459 -1.23521 D26 0.93735 -0.00002 0.00000 0.00615 0.00607 0.94343 D27 3.06402 -0.00017 0.00000 -0.00500 -0.00509 3.05893 D28 -1.04201 -0.00015 0.00000 -0.00345 -0.00361 -1.04562 D29 -1.02615 -0.00096 0.00000 -0.01580 -0.01598 -1.04213 D30 1.90433 -0.00018 0.00000 0.01450 0.01439 1.91873 D31 -2.95818 -0.00090 0.00000 -0.01835 -0.01844 -2.97662 D32 -0.02770 -0.00012 0.00000 0.01194 0.01194 -0.01576 D33 0.63604 0.00064 0.00000 -0.05064 -0.05065 0.58539 D34 -2.71667 0.00142 0.00000 -0.02034 -0.02027 -2.73694 D35 -0.01102 0.00013 0.00000 0.00646 0.00650 -0.00452 D36 2.92686 0.00088 0.00000 0.03352 0.03364 2.96050 D37 -2.94553 -0.00069 0.00000 -0.02305 -0.02312 -2.96865 D38 -0.00765 0.00006 0.00000 0.00401 0.00402 -0.00363 D39 1.02172 0.00079 0.00000 0.01451 0.01468 1.03639 D40 -0.62030 -0.00040 0.00000 0.04153 0.04156 -0.57874 D41 2.93965 0.00078 0.00000 0.02716 0.02723 2.96689 D42 -1.91202 0.00007 0.00000 -0.01338 -0.01326 -1.92529 D43 2.72915 -0.00112 0.00000 0.01364 0.01362 2.74277 D44 0.00592 0.00007 0.00000 -0.00073 -0.00071 0.00521 D45 2.15982 -0.00004 0.00000 -0.03156 -0.03156 2.12826 D46 -0.39260 -0.00021 0.00000 0.00122 0.00130 -0.39130 D47 -1.37136 -0.00099 0.00000 -0.01806 -0.01807 -1.38943 Item Value Threshold Converged? Maximum Force 0.014405 0.000450 NO RMS Force 0.002544 0.000300 NO Maximum Displacement 0.062059 0.001800 NO RMS Displacement 0.016025 0.001200 NO Predicted change in Energy= 1.931948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324284 0.922598 0.233594 2 6 0 -1.552614 -0.438432 0.227012 3 6 0 0.144967 -1.452736 -0.513202 4 6 0 1.119346 -0.910990 0.298261 5 6 0 1.362708 0.479188 0.309652 6 6 0 0.637152 1.331281 -0.493268 7 1 0 -1.734685 1.560562 -0.538775 8 1 0 -1.502991 -1.011660 1.145501 9 1 0 -0.146458 -2.490386 -0.414057 10 1 0 1.597413 -1.524276 1.061914 11 1 0 2.015991 0.881399 1.084070 12 1 0 0.277036 1.029410 -1.471559 13 1 0 -0.086840 -1.031569 -1.486941 14 1 0 -2.159579 -0.896039 -0.545083 15 1 0 -1.087087 1.440488 1.154728 16 1 0 0.706676 2.404191 -0.372901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380065 0.000000 3 C 2.891126 2.111519 0.000000 4 C 3.055741 2.714361 1.378903 0.000000 5 C 2.724393 3.057443 2.427408 1.411365 0.000000 6 C 2.131333 2.906160 2.827259 2.426275 1.377380 7 H 1.082580 2.148384 3.551578 3.867129 3.388663 8 H 2.145895 1.083824 2.379414 2.757644 3.336690 9 H 3.668131 2.568805 1.082347 2.145728 3.408769 10 H 3.899951 3.434936 2.143760 1.089878 2.152871 11 H 3.447092 3.900185 3.391194 2.152703 1.090081 12 H 2.341618 2.896087 2.664008 2.758061 2.157346 13 H 2.882754 2.331939 1.085948 2.157862 2.758862 14 H 2.147439 1.083486 2.371047 3.385676 3.876638 15 H 1.083033 2.146558 3.559592 3.336365 2.764009 16 H 2.586069 3.680325 3.900139 3.407518 2.145202 6 7 8 9 10 6 C 0.000000 7 H 2.383327 0.000000 8 H 3.571435 3.083308 0.000000 9 H 3.901982 4.352953 2.541463 0.000000 10 H 3.390413 4.814697 3.143607 2.480513 0.000000 11 H 2.142799 4.142759 3.996333 4.276623 2.441920 12 H 1.085294 2.280181 3.766094 3.699543 3.831865 13 H 2.663571 3.214584 2.989252 1.811845 3.094532 14 H 3.575660 2.493082 1.817292 2.571336 4.134261 15 H 2.387639 1.817073 2.487185 4.335625 4.000623 16 H 1.081876 2.588333 4.342374 4.968542 4.276091 11 12 13 14 15 11 H 0.000000 12 H 3.094691 0.000000 13 H 3.832942 2.092911 0.000000 14 H 4.821702 3.240802 2.280726 0.000000 15 H 3.153834 2.987842 3.753661 3.082037 0.000000 16 H 2.481121 1.811536 3.697999 4.374538 2.545577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430529 -0.750836 -0.251478 2 6 0 -1.486200 0.628105 -0.252788 3 6 0 0.314026 1.425079 0.510449 4 6 0 1.224718 0.761168 -0.284054 5 6 0 1.291711 -0.648602 -0.287227 6 6 0 0.452927 -1.398764 0.507049 7 1 0 -1.929339 -1.328280 0.516459 8 1 0 -1.351208 1.185863 -1.172221 9 1 0 0.156741 2.490581 0.403479 10 1 0 1.787421 1.305680 -1.042147 11 1 0 1.900854 -1.133591 -1.050121 12 1 0 0.118937 -1.049076 1.478662 13 1 0 0.016580 1.041328 1.481812 14 1 0 -2.042405 1.162224 0.508325 15 1 0 -1.246458 -1.299110 -1.167161 16 1 0 0.388958 -2.472516 0.391203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3913048 3.8574788 2.4487269 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9731338853 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000488 -0.003263 0.008775 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112863692395 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0054 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 -0.001472787 -0.000157680 0.000497328 2 6 -0.002137668 0.000734757 0.000745149 3 6 0.001581255 -0.000470783 -0.000727009 4 6 -0.000190642 -0.001484106 -0.000087939 5 6 0.000436674 0.001031935 0.000288708 6 6 0.000863725 0.000355012 -0.000724165 7 1 0.000493629 -0.000053220 -0.000237944 8 1 0.000511236 -0.000019842 -0.000195294 9 1 -0.000231225 0.000204192 0.000023709 10 1 -0.000116146 0.000018845 0.000136490 11 1 -0.000084921 0.000002026 0.000112245 12 1 -0.000435542 -0.000024886 0.000268524 13 1 -0.000259560 0.000067862 0.000287619 14 1 0.000649665 -0.000098447 -0.000198942 15 1 0.000589632 -0.000075221 -0.000129928 16 1 -0.000197326 -0.000030444 -0.000058551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002137668 RMS 0.000618998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001177355 RMS 0.000218095 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07639 0.00178 0.00625 0.00839 0.01073 Eigenvalues --- 0.01117 0.01375 0.01477 0.01618 0.01889 Eigenvalues --- 0.02081 0.02251 0.02549 0.02681 0.03210 Eigenvalues --- 0.03359 0.03986 0.04772 0.04993 0.05492 Eigenvalues --- 0.05930 0.06173 0.06730 0.08061 0.09230 Eigenvalues --- 0.10751 0.10999 0.12066 0.21809 0.22706 Eigenvalues --- 0.24476 0.26082 0.26399 0.27121 0.27267 Eigenvalues --- 0.27348 0.27680 0.27906 0.39800 0.61810 Eigenvalues --- 0.63220 0.69911 Eigenvectors required to have negative eigenvalues: R6 R2 D33 D34 D40 1 -0.55194 -0.50437 0.22794 0.19903 -0.19534 D43 A34 D16 D6 R13 1 -0.16660 -0.16468 -0.16069 0.15971 -0.13304 RFO step: Lambda0=3.497857573D-05 Lambda=-2.66234548D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00522675 RMS(Int)= 0.00002169 Iteration 2 RMS(Cart)= 0.00001876 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60795 -0.00011 0.00000 0.00259 0.00258 2.61052 R2 4.02764 0.00064 0.00000 -0.02445 -0.02447 4.00317 R3 2.04578 -0.00008 0.00000 0.00014 0.00014 2.04592 R4 4.42502 0.00008 0.00000 -0.01016 -0.01016 4.41485 R5 2.04664 -0.00002 0.00000 0.00024 0.00024 2.04688 R6 3.99019 0.00101 0.00000 -0.00374 -0.00374 3.98646 R7 2.04813 -0.00013 0.00000 -0.00046 -0.00046 2.04767 R8 4.40673 0.00001 0.00000 -0.00125 -0.00126 4.40547 R9 2.04749 -0.00018 0.00000 -0.00083 -0.00083 2.04666 R10 2.60575 -0.00018 0.00000 0.00189 0.00190 2.60765 R11 2.04534 -0.00013 0.00000 -0.00046 -0.00046 2.04488 R12 2.05215 -0.00012 0.00000 -0.00038 -0.00038 2.05177 R13 2.66709 0.00118 0.00000 0.00012 0.00013 2.66722 R14 2.05957 0.00003 0.00000 -0.00053 -0.00053 2.05904 R15 2.60287 0.00040 0.00000 0.00318 0.00318 2.60605 R16 2.05995 0.00003 0.00000 -0.00069 -0.00069 2.05926 R17 2.05091 -0.00004 0.00000 0.00046 0.00047 2.05138 R18 2.04445 -0.00005 0.00000 -0.00018 -0.00018 2.04427 R19 4.30892 -0.00020 0.00000 -0.00508 -0.00507 4.30385 A1 1.91744 0.00004 0.00000 -0.00022 -0.00024 1.91720 A2 2.11186 0.00001 0.00000 -0.00066 -0.00066 2.11120 A3 1.72607 0.00000 0.00000 -0.00516 -0.00516 1.72091 A4 2.10817 0.00008 0.00000 -0.00182 -0.00182 2.10635 A5 1.56336 -0.00017 0.00000 -0.00084 -0.00084 1.56252 A6 1.56761 -0.00015 0.00000 0.00465 0.00466 1.57227 A7 1.99109 0.00002 0.00000 0.00120 0.00120 1.99229 A8 2.03505 -0.00017 0.00000 0.00728 0.00727 2.04232 A9 1.92026 -0.00004 0.00000 -0.00155 -0.00156 1.91870 A10 2.10596 0.00010 0.00000 -0.00087 -0.00088 2.10508 A11 1.72172 -0.00003 0.00000 0.00011 0.00010 1.72183 A12 2.10901 0.00001 0.00000 0.00054 0.00054 2.10955 A13 1.57701 -0.00015 0.00000 -0.00216 -0.00216 1.57485 A14 1.56848 -0.00016 0.00000 -0.00147 -0.00146 1.56702 A15 2.04830 -0.00019 0.00000 -0.00224 -0.00223 2.04607 A16 1.98905 0.00003 0.00000 0.00270 0.00269 1.99174 A17 1.28798 -0.00014 0.00000 -0.00300 -0.00300 1.28498 A18 1.74475 0.00020 0.00000 0.00217 0.00218 1.74693 A19 1.78436 -0.00021 0.00000 -0.00433 -0.00433 1.78003 A20 2.10949 -0.00003 0.00000 0.00082 0.00083 2.11031 A21 2.12485 0.00020 0.00000 -0.00026 -0.00026 2.12459 A22 1.97847 0.00000 0.00000 -0.00028 -0.00028 1.97819 A23 2.11015 -0.00020 0.00000 -0.00368 -0.00368 2.10647 A24 2.09580 0.00009 0.00000 0.00118 0.00117 2.09698 A25 2.06346 0.00010 0.00000 0.00206 0.00206 2.06552 A26 2.11042 -0.00018 0.00000 -0.00377 -0.00376 2.10665 A27 2.06293 0.00008 0.00000 0.00231 0.00230 2.06523 A28 2.09620 0.00009 0.00000 0.00100 0.00099 2.09718 A29 1.73894 0.00014 0.00000 0.00435 0.00435 1.74329 A30 1.78376 -0.00010 0.00000 -0.00520 -0.00520 1.77856 A31 2.12725 0.00001 0.00000 -0.00217 -0.00217 2.12508 A32 2.11157 0.00002 0.00000 0.00035 0.00035 2.11192 A33 1.97954 0.00005 0.00000 -0.00029 -0.00030 1.97923 A34 1.42953 0.00021 0.00000 -0.00971 -0.00971 1.41982 D1 -0.00758 0.00004 0.00000 0.00763 0.00763 0.00005 D2 1.78887 -0.00012 0.00000 0.00337 0.00337 1.79224 D3 -0.46422 0.00009 0.00000 0.00686 0.00687 -0.45735 D4 -1.79476 0.00027 0.00000 0.01028 0.01029 -1.78446 D5 1.77257 -0.00015 0.00000 0.00608 0.00608 1.77865 D6 -2.71416 -0.00031 0.00000 0.00182 0.00182 -2.71235 D7 1.31593 -0.00010 0.00000 0.00532 0.00531 1.32125 D8 -0.01460 0.00008 0.00000 0.00874 0.00874 -0.00586 D9 0.44934 0.00000 0.00000 0.00680 0.00678 0.45612 D10 2.24579 -0.00016 0.00000 0.00254 0.00252 2.24831 D11 -0.00730 0.00005 0.00000 0.00603 0.00602 -0.00128 D12 -1.33784 0.00022 0.00000 0.00945 0.00944 -1.32840 D13 -1.79127 0.00017 0.00000 0.00280 0.00280 -1.78848 D14 0.00517 0.00000 0.00000 -0.00146 -0.00146 0.00371 D15 -2.24791 0.00021 0.00000 0.00204 0.00204 -2.24588 D16 2.70473 0.00039 0.00000 0.00546 0.00546 2.71020 D17 -0.89913 -0.00008 0.00000 -0.00940 -0.00941 -0.90854 D18 -3.07757 -0.00012 0.00000 -0.00958 -0.00958 -3.08715 D19 -3.04626 -0.00002 0.00000 -0.00828 -0.00828 -3.05454 D20 1.05849 -0.00006 0.00000 -0.00846 -0.00845 1.05003 D21 1.24580 -0.00005 0.00000 -0.00944 -0.00944 1.23635 D22 -0.93265 -0.00009 0.00000 -0.00962 -0.00961 -0.94226 D23 0.91205 0.00016 0.00000 -0.00364 -0.00364 0.90841 D24 3.09069 0.00013 0.00000 -0.00349 -0.00349 3.08720 D25 -1.23521 0.00013 0.00000 -0.00136 -0.00136 -1.23657 D26 0.94343 0.00010 0.00000 -0.00121 -0.00121 0.94222 D27 3.05893 0.00010 0.00000 -0.00405 -0.00405 3.05488 D28 -1.04562 0.00007 0.00000 -0.00390 -0.00390 -1.04952 D29 -1.04213 0.00007 0.00000 0.00132 0.00132 -1.04081 D30 1.91873 0.00000 0.00000 -0.00135 -0.00134 1.91738 D31 -2.97662 0.00020 0.00000 0.00480 0.00480 -2.97182 D32 -0.01576 0.00013 0.00000 0.00213 0.00213 -0.01363 D33 0.58539 -0.00029 0.00000 0.00406 0.00406 0.58945 D34 -2.73694 -0.00037 0.00000 0.00139 0.00139 -2.73554 D35 -0.00452 -0.00002 0.00000 0.00274 0.00276 -0.00177 D36 2.96050 -0.00003 0.00000 -0.00015 -0.00014 2.96036 D37 -2.96865 0.00005 0.00000 0.00544 0.00545 -2.96320 D38 -0.00363 0.00004 0.00000 0.00255 0.00256 -0.00107 D39 1.03639 0.00001 0.00000 0.00261 0.00261 1.03900 D40 -0.57874 0.00022 0.00000 -0.00696 -0.00695 -0.58569 D41 2.96689 0.00000 0.00000 -0.00060 -0.00060 2.96629 D42 -1.92529 0.00002 0.00000 0.00543 0.00544 -1.91985 D43 2.74277 0.00023 0.00000 -0.00413 -0.00412 2.73864 D44 0.00521 0.00001 0.00000 0.00223 0.00223 0.00743 D45 2.12826 0.00001 0.00000 0.01279 0.01278 2.14104 D46 -0.39130 0.00000 0.00000 -0.00400 -0.00400 -0.39530 D47 -1.38943 0.00022 0.00000 0.00705 0.00705 -1.38238 Item Value Threshold Converged? Maximum Force 0.001177 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.023582 0.001800 NO RMS Displacement 0.005225 0.001200 NO Predicted change in Energy= 4.155234D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318558 0.924445 0.235289 2 6 0 -1.551533 -0.437153 0.224235 3 6 0 0.145329 -1.451193 -0.512346 4 6 0 1.121225 -0.911508 0.300371 5 6 0 1.362537 0.479106 0.310363 6 6 0 0.629470 1.326751 -0.493335 7 1 0 -1.729091 1.566057 -0.534086 8 1 0 -1.502989 -1.012727 1.141027 9 1 0 -0.150972 -2.487139 -0.412491 10 1 0 1.597534 -1.524724 1.064780 11 1 0 2.015040 0.885175 1.082908 12 1 0 0.273322 1.020410 -1.471967 13 1 0 -0.083357 -1.030343 -1.486737 14 1 0 -2.154874 -0.891384 -0.552065 15 1 0 -1.080529 1.437019 1.159330 16 1 0 0.694197 2.400236 -0.376329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381430 0.000000 3 C 2.888872 2.109542 0.000000 4 C 3.054096 2.715593 1.379906 0.000000 5 C 2.718866 3.055937 2.425799 1.411432 0.000000 6 C 2.118385 2.895347 2.819880 2.425200 1.379065 7 H 1.082655 2.149286 3.552143 3.867680 3.384187 8 H 2.146395 1.083582 2.375468 2.757435 3.335687 9 H 3.663575 2.563090 1.082104 2.146922 3.407615 10 H 3.897445 3.435978 2.145141 1.089598 2.153997 11 H 3.439894 3.899527 3.391057 2.153912 1.089714 12 H 2.336239 2.886466 2.654445 2.755437 2.157800 13 H 2.883104 2.331274 1.085749 2.158447 2.756558 14 H 2.148624 1.083046 2.367678 3.385244 3.872235 15 H 1.083162 2.146804 3.555137 3.331833 2.758064 16 H 2.569672 3.668072 3.892719 3.407040 2.146850 6 7 8 9 10 6 C 0.000000 7 H 2.371020 0.000000 8 H 3.562538 3.083383 0.000000 9 H 3.893762 4.351281 2.532837 0.000000 10 H 3.390543 4.814118 3.143437 2.483112 0.000000 11 H 2.144606 4.134826 3.997741 4.277889 2.445865 12 H 1.085544 2.277501 3.757216 3.688552 3.829665 13 H 2.655345 3.218272 2.986773 1.811307 3.095165 14 H 3.560357 2.494119 1.818307 2.565451 4.134716 15 H 2.380664 1.817949 2.485973 4.328247 3.994107 16 H 1.081781 2.567696 4.333395 4.960046 4.277631 11 12 13 14 15 11 H 0.000000 12 H 3.095038 0.000000 13 H 3.830868 2.081592 0.000000 14 H 4.818452 3.224486 2.276863 0.000000 15 H 3.145301 2.988344 3.752852 3.082945 0.000000 16 H 2.483829 1.811485 3.688694 4.356931 2.536865 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442529 -0.719049 -0.254607 2 6 0 -1.469503 0.662117 -0.252725 3 6 0 0.347455 1.415906 0.509267 4 6 0 1.245022 0.731359 -0.284402 5 6 0 1.275883 -0.679735 -0.284969 6 6 0 0.411153 -1.403255 0.509122 7 1 0 -1.957028 -1.287255 0.509967 8 1 0 -1.320309 1.218175 -1.170707 9 1 0 0.211031 2.483841 0.400392 10 1 0 1.820222 1.261693 -1.042766 11 1 0 1.873044 -1.183600 -1.044572 12 1 0 0.088660 -1.040969 1.480283 13 1 0 0.042344 1.040108 1.481138 14 1 0 -2.010924 1.206282 0.511301 15 1 0 -1.268543 -1.267259 -1.172450 16 1 0 0.316613 -2.475080 0.397305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4011747 3.8660448 2.4556303 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0502595586 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.000482 0.000837 0.012060 Ang= 1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112863226398 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0054 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 0.000348313 0.000597220 -0.000153993 2 6 -0.000195728 -0.000606947 0.000067679 3 6 -0.000230953 -0.000141291 -0.000188265 4 6 0.000219145 0.000514983 0.000180470 5 6 0.000228301 -0.000819359 0.000444607 6 6 -0.000674592 0.000376619 -0.000240406 7 1 -0.000029107 -0.000029059 -0.000068174 8 1 0.000068698 0.000009696 -0.000018191 9 1 0.000017929 0.000007452 -0.000024092 10 1 0.000003341 0.000007051 0.000005069 11 1 0.000004226 -0.000017049 0.000005815 12 1 -0.000089535 0.000037427 0.000038800 13 1 -0.000013399 0.000014049 0.000042880 14 1 0.000100127 0.000001389 -0.000048068 15 1 0.000115332 -0.000011078 0.000041469 16 1 0.000127902 0.000058898 -0.000085601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819359 RMS 0.000250999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000686496 RMS 0.000109848 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07975 0.00293 0.00604 0.00827 0.00943 Eigenvalues --- 0.01105 0.01364 0.01473 0.01621 0.01907 Eigenvalues --- 0.02064 0.02291 0.02551 0.02604 0.03248 Eigenvalues --- 0.03358 0.03998 0.04730 0.04993 0.05490 Eigenvalues --- 0.05929 0.06135 0.06720 0.08057 0.09275 Eigenvalues --- 0.10747 0.10998 0.12068 0.21802 0.22700 Eigenvalues --- 0.24474 0.26082 0.26400 0.27120 0.27267 Eigenvalues --- 0.27345 0.27679 0.27899 0.39739 0.61772 Eigenvalues --- 0.63212 0.69607 Eigenvectors required to have negative eigenvalues: R6 R2 D33 D40 D34 1 -0.53525 -0.53069 0.22062 -0.19562 0.19207 A34 D43 D6 D16 R13 1 -0.17409 -0.16724 0.15564 -0.14215 -0.13685 RFO step: Lambda0=1.750683496D-06 Lambda=-8.02675091D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225935 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 0.00057 0.00000 0.00059 0.00059 2.61112 R2 4.00317 -0.00024 0.00000 -0.00591 -0.00591 3.99726 R3 2.04592 0.00008 0.00000 0.00018 0.00018 2.04610 R4 4.41485 -0.00007 0.00000 -0.00756 -0.00756 4.40729 R5 2.04688 0.00006 0.00000 0.00025 0.00025 2.04713 R6 3.98646 -0.00010 0.00000 0.00851 0.00851 3.99497 R7 2.04767 -0.00002 0.00000 -0.00043 -0.00043 2.04724 R8 4.40547 -0.00002 0.00000 0.00204 0.00204 4.40751 R9 2.04666 -0.00002 0.00000 -0.00045 -0.00045 2.04621 R10 2.60765 0.00030 0.00000 -0.00004 -0.00004 2.60760 R11 2.04488 -0.00001 0.00000 -0.00031 -0.00031 2.04457 R12 2.05177 0.00000 0.00000 -0.00035 -0.00035 2.05142 R13 2.66722 -0.00037 0.00000 -0.00073 -0.00073 2.66649 R14 2.05904 0.00000 0.00000 0.00013 0.00013 2.05917 R15 2.60605 0.00069 0.00000 0.00120 0.00120 2.60725 R16 2.05926 0.00000 0.00000 -0.00005 -0.00005 2.05921 R17 2.05138 0.00000 0.00000 -0.00005 -0.00005 2.05133 R18 2.04427 0.00006 0.00000 0.00024 0.00024 2.04451 R19 4.30385 -0.00005 0.00000 -0.00483 -0.00483 4.29902 A1 1.91720 -0.00002 0.00000 0.00044 0.00043 1.91763 A2 2.11120 -0.00001 0.00000 -0.00078 -0.00078 2.11042 A3 1.72091 0.00000 0.00000 -0.00105 -0.00105 1.71986 A4 2.10635 -0.00002 0.00000 -0.00069 -0.00069 2.10566 A5 1.56252 0.00003 0.00000 0.00065 0.00065 1.56317 A6 1.57227 -0.00001 0.00000 0.00021 0.00021 1.57248 A7 1.99229 0.00003 0.00000 0.00104 0.00104 1.99333 A8 2.04232 -0.00001 0.00000 0.00139 0.00139 2.04371 A9 1.91870 0.00000 0.00000 -0.00036 -0.00037 1.91833 A10 2.10508 0.00001 0.00000 0.00051 0.00051 2.10559 A11 1.72183 -0.00001 0.00000 0.00075 0.00075 1.72258 A12 2.10955 -0.00001 0.00000 0.00043 0.00042 2.10997 A13 1.57485 -0.00003 0.00000 -0.00320 -0.00319 1.57166 A14 1.56702 -0.00001 0.00000 -0.00265 -0.00265 1.56437 A15 2.04607 -0.00002 0.00000 -0.00370 -0.00370 2.04237 A16 1.99174 0.00002 0.00000 0.00167 0.00166 1.99341 A17 1.28498 -0.00001 0.00000 -0.00335 -0.00335 1.28163 A18 1.74693 -0.00007 0.00000 -0.00249 -0.00249 1.74444 A19 1.78003 0.00003 0.00000 0.00151 0.00151 1.78155 A20 2.11031 0.00000 0.00000 0.00064 0.00064 2.11096 A21 2.12459 0.00000 0.00000 0.00040 0.00040 2.12499 A22 1.97819 0.00000 0.00000 0.00051 0.00050 1.97870 A23 2.10647 0.00008 0.00000 0.00053 0.00054 2.10700 A24 2.09698 -0.00003 0.00000 -0.00025 -0.00025 2.09672 A25 2.06552 -0.00004 0.00000 -0.00004 -0.00004 2.06547 A26 2.10665 0.00002 0.00000 0.00030 0.00030 2.10695 A27 2.06523 -0.00002 0.00000 0.00023 0.00023 2.06546 A28 2.09718 0.00000 0.00000 -0.00038 -0.00039 2.09680 A29 1.74329 -0.00008 0.00000 0.00012 0.00012 1.74341 A30 1.77856 0.00006 0.00000 0.00368 0.00368 1.78225 A31 2.12508 0.00000 0.00000 0.00048 0.00048 2.12556 A32 2.11192 0.00003 0.00000 -0.00064 -0.00065 2.11127 A33 1.97923 -0.00004 0.00000 -0.00082 -0.00082 1.97841 A34 1.41982 -0.00004 0.00000 0.00017 0.00017 1.41999 D1 0.00005 0.00000 0.00000 0.00317 0.00317 0.00322 D2 1.79224 -0.00003 0.00000 -0.00087 -0.00087 1.79137 D3 -0.45735 0.00000 0.00000 0.00310 0.00310 -0.45425 D4 -1.78446 0.00002 0.00000 0.00657 0.00657 -1.77789 D5 1.77865 0.00002 0.00000 0.00390 0.00390 1.78255 D6 -2.71235 -0.00002 0.00000 -0.00014 -0.00014 -2.71249 D7 1.32125 0.00002 0.00000 0.00383 0.00383 1.32508 D8 -0.00586 0.00004 0.00000 0.00730 0.00730 0.00143 D9 0.45612 0.00002 0.00000 0.00343 0.00343 0.45955 D10 2.24831 -0.00001 0.00000 -0.00061 -0.00061 2.24770 D11 -0.00128 0.00002 0.00000 0.00336 0.00336 0.00208 D12 -1.32840 0.00004 0.00000 0.00683 0.00683 -1.32157 D13 -1.78848 0.00004 0.00000 0.00295 0.00295 -1.78553 D14 0.00371 0.00001 0.00000 -0.00109 -0.00109 0.00262 D15 -2.24588 0.00005 0.00000 0.00288 0.00288 -2.24300 D16 2.71020 0.00007 0.00000 0.00634 0.00635 2.71654 D17 -0.90854 0.00004 0.00000 -0.00282 -0.00282 -0.91135 D18 -3.08715 0.00003 0.00000 -0.00349 -0.00349 -3.09064 D19 -3.05454 0.00004 0.00000 -0.00234 -0.00234 -3.05688 D20 1.05003 0.00002 0.00000 -0.00301 -0.00301 1.04702 D21 1.23635 0.00001 0.00000 -0.00337 -0.00337 1.23298 D22 -0.94226 -0.00001 0.00000 -0.00404 -0.00404 -0.94630 D23 0.90841 0.00003 0.00000 -0.00243 -0.00242 0.90599 D24 3.08720 0.00001 0.00000 -0.00213 -0.00213 3.08507 D25 -1.23657 0.00003 0.00000 -0.00151 -0.00151 -1.23808 D26 0.94222 0.00002 0.00000 -0.00121 -0.00121 0.94100 D27 3.05488 0.00001 0.00000 -0.00318 -0.00318 3.05169 D28 -1.04952 0.00000 0.00000 -0.00289 -0.00289 -1.05241 D29 -1.04081 -0.00004 0.00000 -0.00009 -0.00009 -1.04090 D30 1.91738 -0.00001 0.00000 0.00142 0.00142 1.91881 D31 -2.97182 -0.00002 0.00000 -0.00047 -0.00047 -2.97229 D32 -0.01363 0.00001 0.00000 0.00105 0.00105 -0.01258 D33 0.58945 -0.00004 0.00000 -0.00502 -0.00502 0.58443 D34 -2.73554 -0.00001 0.00000 -0.00350 -0.00350 -2.73905 D35 -0.00177 0.00000 0.00000 0.00274 0.00274 0.00097 D36 2.96036 0.00005 0.00000 0.00358 0.00358 2.96394 D37 -2.96320 -0.00003 0.00000 0.00127 0.00127 -2.96192 D38 -0.00107 0.00002 0.00000 0.00211 0.00211 0.00104 D39 1.03900 0.00006 0.00000 0.00124 0.00123 1.04024 D40 -0.58569 0.00003 0.00000 0.00254 0.00254 -0.58315 D41 2.96629 0.00009 0.00000 0.00561 0.00561 2.97190 D42 -1.91985 0.00002 0.00000 0.00032 0.00032 -1.91953 D43 2.73864 -0.00001 0.00000 0.00162 0.00162 2.74027 D44 0.00743 0.00005 0.00000 0.00469 0.00469 0.01213 D45 2.14104 -0.00005 0.00000 0.00054 0.00054 2.14158 D46 -0.39530 -0.00001 0.00000 -0.00114 -0.00114 -0.39644 D47 -1.38238 -0.00009 0.00000 -0.00230 -0.00230 -1.38468 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.009065 0.001800 NO RMS Displacement 0.002259 0.001200 NO Predicted change in Energy=-3.138080D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317589 0.925828 0.236417 2 6 0 -1.552916 -0.435668 0.223689 3 6 0 0.147387 -1.453389 -0.512794 4 6 0 1.120789 -0.911593 0.301471 5 6 0 1.361044 0.478816 0.310725 6 6 0 0.626990 1.326265 -0.493368 7 1 0 -1.729168 1.568751 -0.531438 8 1 0 -1.503289 -1.013158 1.138946 9 1 0 -0.148130 -2.489402 -0.413099 10 1 0 1.596862 -1.523944 1.066817 11 1 0 2.014086 0.885827 1.082278 12 1 0 0.268525 1.019163 -1.470883 13 1 0 -0.082916 -1.031655 -1.486215 14 1 0 -2.152997 -0.888872 -0.555399 15 1 0 -1.077519 1.436078 1.161373 16 1 0 0.695590 2.399982 -0.379573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381743 0.000000 3 C 2.892775 2.114046 0.000000 4 C 3.053856 2.716846 1.379885 0.000000 5 C 2.716692 3.055327 2.425812 1.411044 0.000000 6 C 2.115259 2.893194 2.820793 2.425617 1.379700 7 H 1.082750 2.149180 3.557405 3.868863 3.383284 8 H 2.146791 1.083353 2.376296 2.756350 3.334118 9 H 3.667874 2.568413 1.081939 2.147149 3.407616 10 H 3.896790 3.437486 2.145024 1.089667 2.153679 11 H 3.437606 3.899619 3.391276 2.153685 1.089686 12 H 2.332239 2.881970 2.654453 2.755978 2.158634 13 H 2.885069 2.332353 1.085563 2.158505 2.756000 14 H 2.148957 1.082805 2.369021 3.384142 3.869008 15 H 1.083296 2.146785 3.557000 3.329196 2.754368 16 H 2.570109 3.668871 3.894450 3.407513 2.147142 6 7 8 9 10 6 C 0.000000 7 H 2.368909 0.000000 8 H 3.560259 3.083417 0.000000 9 H 3.894428 4.356866 2.534679 0.000000 10 H 3.390947 4.814734 3.142777 2.483397 0.000000 11 H 2.144920 4.133088 3.997660 4.278259 2.445672 12 H 1.085516 2.274946 3.752448 3.688161 3.830378 13 H 2.655089 3.222399 2.984841 1.811313 3.095476 14 H 3.555138 2.494015 1.818893 2.569326 4.134773 15 H 2.378146 1.818752 2.486069 4.330371 3.990362 16 H 1.081907 2.567773 4.334800 4.961760 4.278029 11 12 13 14 15 11 H 0.000000 12 H 3.095705 0.000000 13 H 3.830315 2.080769 0.000000 14 H 4.816235 3.215972 2.274212 0.000000 15 H 3.141187 2.985703 3.753487 3.083723 0.000000 16 H 2.483566 1.811078 3.688748 4.354529 2.539200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453133 -0.696860 -0.255400 2 6 0 -1.459643 0.684865 -0.252683 3 6 0 0.373390 1.412023 0.509171 4 6 0 1.256883 0.710600 -0.285517 5 6 0 1.263400 -0.700429 -0.284549 6 6 0 0.385739 -1.408742 0.510169 7 1 0 -1.978315 -1.257174 0.507871 8 1 0 -1.299754 1.239573 -1.169410 9 1 0 0.255434 2.481941 0.399828 10 1 0 1.840546 1.230097 -1.045013 11 1 0 1.852649 -1.215544 -1.042742 12 1 0 0.066961 -1.039488 1.479899 13 1 0 0.060209 1.041270 1.480204 14 1 0 -1.989138 1.236811 0.513776 15 1 0 -1.285651 -1.246453 -1.173783 16 1 0 0.277247 -2.479770 0.402230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988896 3.8666193 2.4556630 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0480195208 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000308 0.000042 0.008261 Ang= 0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860509956 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0054 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 0.000020403 0.000025351 -0.000009232 2 6 -0.000009778 -0.000016392 0.000025675 3 6 0.000091999 0.000053074 0.000037338 4 6 -0.000042846 -0.000096230 -0.000058474 5 6 0.000036971 0.000019816 0.000012330 6 6 -0.000043072 0.000005208 -0.000017171 7 1 -0.000010329 0.000001146 -0.000010961 8 1 -0.000000202 -0.000007361 -0.000005273 9 1 -0.000014847 0.000012206 0.000002290 10 1 0.000001540 0.000001110 0.000001606 11 1 -0.000008741 0.000000048 0.000008596 12 1 0.000038226 -0.000011573 -0.000032218 13 1 -0.000001221 -0.000002071 -0.000005268 14 1 -0.000028900 -0.000002235 0.000015951 15 1 -0.000016495 0.000019214 0.000011387 16 1 -0.000012710 -0.000001310 0.000023426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096230 RMS 0.000028698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078212 RMS 0.000013256 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07766 0.00363 0.00592 0.00778 0.00882 Eigenvalues --- 0.01099 0.01362 0.01490 0.01615 0.01901 Eigenvalues --- 0.02060 0.02282 0.02559 0.02590 0.03241 Eigenvalues --- 0.03353 0.03995 0.04752 0.04993 0.05488 Eigenvalues --- 0.05929 0.06123 0.06718 0.08059 0.09309 Eigenvalues --- 0.10752 0.10998 0.12070 0.21804 0.22703 Eigenvalues --- 0.24473 0.26082 0.26401 0.27120 0.27267 Eigenvalues --- 0.27345 0.27679 0.27899 0.39840 0.61762 Eigenvalues --- 0.63218 0.69633 Eigenvectors required to have negative eigenvalues: R6 R2 D33 D40 D34 1 -0.53635 -0.52981 0.22239 -0.19643 0.19179 A34 D43 D6 D16 R4 1 -0.17348 -0.16624 0.15513 -0.14267 -0.13504 RFO step: Lambda0=2.484743591D-10 Lambda=-4.76401124D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086235 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61112 0.00002 0.00000 0.00004 0.00004 2.61116 R2 3.99726 -0.00001 0.00000 -0.00073 -0.00073 3.99653 R3 2.04610 0.00001 0.00000 0.00005 0.00005 2.04615 R4 4.40729 0.00002 0.00000 0.00192 0.00192 4.40921 R5 2.04713 0.00002 0.00000 0.00004 0.00004 2.04717 R6 3.99497 0.00003 0.00000 0.00085 0.00085 3.99581 R7 2.04724 0.00000 0.00000 -0.00002 -0.00002 2.04722 R8 4.40751 0.00000 0.00000 0.00050 0.00050 4.40801 R9 2.04621 0.00001 0.00000 0.00001 0.00001 2.04621 R10 2.60760 -0.00008 0.00000 -0.00014 -0.00013 2.60747 R11 2.04457 -0.00001 0.00000 -0.00002 -0.00002 2.04455 R12 2.05142 0.00000 0.00000 0.00000 0.00000 2.05141 R13 2.66649 0.00004 0.00000 0.00012 0.00012 2.66661 R14 2.05917 0.00000 0.00000 -0.00002 -0.00002 2.05915 R15 2.60725 0.00003 0.00000 0.00009 0.00009 2.60735 R16 2.05921 0.00000 0.00000 -0.00003 -0.00003 2.05917 R17 2.05133 0.00001 0.00000 0.00009 0.00010 2.05142 R18 2.04451 0.00000 0.00000 -0.00001 -0.00001 2.04450 R19 4.29902 0.00001 0.00000 0.00273 0.00273 4.30175 A1 1.91763 0.00000 0.00000 0.00001 0.00001 1.91765 A2 2.11042 -0.00001 0.00000 -0.00017 -0.00017 2.11025 A3 1.71986 0.00000 0.00000 0.00041 0.00041 1.72027 A4 2.10566 0.00000 0.00000 0.00006 0.00006 2.10572 A5 1.56317 0.00000 0.00000 0.00072 0.00072 1.56389 A6 1.57248 0.00000 0.00000 -0.00029 -0.00029 1.57219 A7 1.99333 0.00000 0.00000 -0.00007 -0.00007 1.99326 A8 2.04371 0.00000 0.00000 -0.00054 -0.00054 2.04317 A9 1.91833 -0.00001 0.00000 -0.00027 -0.00027 1.91807 A10 2.10559 0.00002 0.00000 0.00014 0.00014 2.10573 A11 1.72258 -0.00002 0.00000 -0.00078 -0.00078 1.72180 A12 2.10997 -0.00001 0.00000 0.00010 0.00010 2.11006 A13 1.57166 0.00000 0.00000 0.00002 0.00002 1.57168 A14 1.56437 0.00001 0.00000 -0.00014 -0.00014 1.56423 A15 2.04237 0.00000 0.00000 0.00011 0.00011 2.04248 A16 1.99341 -0.00001 0.00000 -0.00008 -0.00008 1.99333 A17 1.28163 0.00001 0.00000 0.00042 0.00042 1.28205 A18 1.74444 0.00002 0.00000 -0.00006 -0.00006 1.74437 A19 1.78155 -0.00002 0.00000 -0.00016 -0.00016 1.78138 A20 2.11096 -0.00001 0.00000 0.00013 0.00013 2.11108 A21 2.12499 0.00001 0.00000 0.00007 0.00007 2.12505 A22 1.97870 0.00000 0.00000 -0.00006 -0.00006 1.97864 A23 2.10700 -0.00001 0.00000 -0.00027 -0.00027 2.10673 A24 2.09672 0.00000 0.00000 0.00017 0.00017 2.09689 A25 2.06547 0.00000 0.00000 0.00006 0.00006 2.06553 A26 2.10695 -0.00001 0.00000 -0.00017 -0.00017 2.10678 A27 2.06546 0.00000 0.00000 0.00002 0.00002 2.06548 A28 2.09680 0.00001 0.00000 0.00009 0.00009 2.09689 A29 1.74341 0.00001 0.00000 0.00025 0.00025 1.74366 A30 1.78225 -0.00002 0.00000 -0.00124 -0.00124 1.78101 A31 2.12556 -0.00001 0.00000 -0.00033 -0.00033 2.12523 A32 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A33 1.97841 0.00000 0.00000 0.00019 0.00019 1.97861 A34 1.41999 -0.00001 0.00000 -0.00091 -0.00091 1.41908 D1 0.00322 0.00000 0.00000 -0.00143 -0.00143 0.00179 D2 1.79137 0.00000 0.00000 -0.00151 -0.00151 1.78986 D3 -0.45425 0.00000 0.00000 -0.00106 -0.00106 -0.45532 D4 -1.77789 0.00000 0.00000 -0.00111 -0.00111 -1.77900 D5 1.78255 0.00000 0.00000 -0.00059 -0.00059 1.78195 D6 -2.71249 0.00000 0.00000 -0.00068 -0.00068 -2.71317 D7 1.32508 0.00000 0.00000 -0.00023 -0.00023 1.32485 D8 0.00143 -0.00001 0.00000 -0.00028 -0.00028 0.00116 D9 0.45955 0.00000 0.00000 -0.00142 -0.00142 0.45813 D10 2.24770 0.00000 0.00000 -0.00150 -0.00150 2.24619 D11 0.00208 0.00000 0.00000 -0.00105 -0.00105 0.00102 D12 -1.32157 0.00000 0.00000 -0.00110 -0.00110 -1.32266 D13 -1.78553 -0.00001 0.00000 -0.00110 -0.00110 -1.78662 D14 0.00262 -0.00001 0.00000 -0.00118 -0.00118 0.00144 D15 -2.24300 0.00000 0.00000 -0.00073 -0.00073 -2.24373 D16 2.71654 -0.00001 0.00000 -0.00078 -0.00078 2.71577 D17 -0.91135 0.00001 0.00000 0.00086 0.00086 -0.91050 D18 -3.09064 0.00001 0.00000 0.00121 0.00121 -3.08943 D19 -3.05688 0.00001 0.00000 0.00074 0.00074 -3.05614 D20 1.04702 0.00001 0.00000 0.00109 0.00109 1.04811 D21 1.23298 0.00001 0.00000 0.00080 0.00080 1.23378 D22 -0.94630 0.00001 0.00000 0.00116 0.00116 -0.94515 D23 0.90599 0.00002 0.00000 0.00140 0.00140 0.90739 D24 3.08507 0.00001 0.00000 0.00146 0.00146 3.08653 D25 -1.23808 0.00000 0.00000 0.00130 0.00130 -1.23678 D26 0.94100 0.00000 0.00000 0.00136 0.00136 0.94236 D27 3.05169 0.00001 0.00000 0.00138 0.00138 3.05308 D28 -1.05241 0.00001 0.00000 0.00144 0.00144 -1.05097 D29 -1.04090 0.00000 0.00000 0.00042 0.00042 -1.04048 D30 1.91881 -0.00001 0.00000 0.00015 0.00015 1.91895 D31 -2.97229 0.00001 0.00000 0.00062 0.00062 -2.97167 D32 -0.01258 0.00000 0.00000 0.00034 0.00034 -0.01224 D33 0.58443 0.00001 0.00000 0.00024 0.00024 0.58467 D34 -2.73905 0.00000 0.00000 -0.00004 -0.00004 -2.73908 D35 0.00097 -0.00001 0.00000 -0.00108 -0.00108 -0.00011 D36 2.96394 -0.00001 0.00000 -0.00149 -0.00149 2.96245 D37 -2.96192 0.00000 0.00000 -0.00082 -0.00082 -2.96274 D38 0.00104 0.00000 0.00000 -0.00123 -0.00123 -0.00019 D39 1.04024 0.00001 0.00000 0.00085 0.00085 1.04109 D40 -0.58315 -0.00001 0.00000 -0.00086 -0.00086 -0.58401 D41 2.97190 -0.00001 0.00000 -0.00050 -0.00050 2.97139 D42 -1.91953 0.00001 0.00000 0.00128 0.00128 -1.91825 D43 2.74027 -0.00001 0.00000 -0.00043 -0.00043 2.73984 D44 0.01213 0.00000 0.00000 -0.00007 -0.00007 0.01205 D45 2.14158 0.00002 0.00000 0.00072 0.00072 2.14230 D46 -0.39644 0.00000 0.00000 0.00040 0.00040 -0.39604 D47 -1.38468 0.00001 0.00000 0.00036 0.00036 -1.38432 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002847 0.001800 NO RMS Displacement 0.000862 0.001200 YES Predicted change in Energy=-2.380763D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317596 0.926120 0.235900 2 6 0 -1.552818 -0.435426 0.224380 3 6 0 0.147504 -1.453248 -0.513204 4 6 0 1.121085 -0.911986 0.301082 5 6 0 1.360884 0.478564 0.311083 6 6 0 0.626928 1.325952 -0.493246 7 1 0 -1.729597 1.568242 -0.532436 8 1 0 -1.502228 -1.012381 1.139909 9 1 0 -0.148319 -2.489204 -0.413939 10 1 0 1.597448 -1.524653 1.065979 11 1 0 2.012957 0.885529 1.083453 12 1 0 0.270031 1.018916 -1.471411 13 1 0 -0.083123 -1.030962 -1.486307 14 1 0 -2.153342 -0.889382 -0.553933 15 1 0 -1.077677 1.437298 1.160405 16 1 0 0.694612 2.399648 -0.378769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381764 0.000000 3 C 2.892934 2.114494 0.000000 4 C 3.054512 2.717121 1.379814 0.000000 5 C 2.716655 3.054923 2.425621 1.411110 0.000000 6 C 2.114874 2.892876 2.820320 2.425596 1.379748 7 H 1.082776 2.149118 3.557145 3.869453 3.383784 8 H 2.146884 1.083342 2.376713 2.755991 3.332759 9 H 3.667961 2.568671 1.081928 2.147151 3.407491 10 H 3.897794 3.437859 2.145053 1.089656 2.153766 11 H 3.436943 3.898420 3.391033 2.153741 1.089667 12 H 2.333256 2.883331 2.654199 2.755795 2.158524 13 H 2.884457 2.332620 1.085562 2.158478 2.755800 14 H 2.149035 1.082809 2.369282 3.384292 3.869020 15 H 1.083317 2.146858 3.557709 3.330485 2.754470 16 H 2.568673 3.667748 3.893868 3.407491 2.147180 6 7 8 9 10 6 C 0.000000 7 H 2.369272 0.000000 8 H 3.559256 3.083512 0.000000 9 H 3.893933 4.356300 2.535453 0.000000 10 H 3.391024 4.815615 3.142591 2.483590 0.000000 11 H 2.145001 4.133268 3.995219 4.278098 2.445798 12 H 1.085566 2.276389 3.753141 3.687841 3.830160 13 H 2.654315 3.221274 2.985167 1.811268 3.095515 14 H 3.555459 2.493980 1.818840 2.568880 4.134744 15 H 2.377528 1.818751 2.486281 4.331245 3.992288 16 H 1.081900 2.567419 4.332948 4.961113 4.278148 11 12 13 14 15 11 H 0.000000 12 H 3.095628 0.000000 13 H 3.830164 2.080130 0.000000 14 H 4.815536 3.218090 2.274901 0.000000 15 H 3.140444 2.986272 3.753203 3.083739 0.000000 16 H 2.483684 1.811230 3.687898 4.354221 2.536964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455818 -0.691817 -0.254726 2 6 0 -1.457085 0.689946 -0.253366 3 6 0 0.378693 1.410507 0.509388 4 6 0 1.259800 0.706230 -0.285301 5 6 0 1.260638 -0.704880 -0.284934 6 6 0 0.380519 -1.409811 0.510155 7 1 0 -1.983305 -1.249237 0.509109 8 1 0 -1.294343 1.243266 -1.170417 9 1 0 0.264370 2.480840 0.400363 10 1 0 1.845661 1.223748 -1.044439 11 1 0 1.846993 -1.222050 -1.043945 12 1 0 0.064697 -1.039601 1.480544 13 1 0 0.063799 1.040528 1.480162 14 1 0 -1.984781 1.244740 0.512281 15 1 0 -1.290744 -1.243011 -1.172610 16 1 0 0.267171 -2.480272 0.401643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993547 3.8662284 2.4557958 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0482899455 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000041 -0.000020 0.001827 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860268027 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0054 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 0.000030114 -0.000007168 -0.000020023 2 6 0.000012312 -0.000013692 0.000005518 3 6 0.000034227 -0.000001554 -0.000000378 4 6 -0.000020855 0.000005849 -0.000013094 5 6 0.000015302 -0.000026233 0.000009405 6 6 -0.000046553 0.000016981 0.000005883 7 1 0.000006345 -0.000001329 -0.000010870 8 1 -0.000002935 0.000001932 -0.000002570 9 1 -0.000003260 0.000004298 0.000001159 10 1 -0.000003395 0.000001701 0.000003455 11 1 0.000005075 -0.000000525 -0.000003613 12 1 -0.000001001 0.000002355 0.000005423 13 1 -0.000007511 -0.000000812 -0.000002875 14 1 -0.000015150 0.000003781 0.000013940 15 1 -0.000021769 0.000006906 0.000010828 16 1 0.000019052 0.000007507 -0.000002187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046553 RMS 0.000013633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020224 RMS 0.000005224 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07760 0.00212 0.00710 0.00796 0.00837 Eigenvalues --- 0.01102 0.01370 0.01485 0.01614 0.01893 Eigenvalues --- 0.02056 0.02326 0.02560 0.02625 0.03221 Eigenvalues --- 0.03323 0.03994 0.04749 0.04992 0.05490 Eigenvalues --- 0.05929 0.06140 0.06716 0.08055 0.09306 Eigenvalues --- 0.10750 0.10997 0.12072 0.21802 0.22702 Eigenvalues --- 0.24472 0.26082 0.26402 0.27120 0.27266 Eigenvalues --- 0.27345 0.27678 0.27898 0.39830 0.61736 Eigenvalues --- 0.63209 0.69641 Eigenvectors required to have negative eigenvalues: R6 R2 D33 D40 D34 1 -0.53442 -0.53159 0.22247 -0.19792 0.19180 A34 D43 D6 D16 R13 1 -0.17548 -0.16715 0.15384 -0.14296 -0.13319 RFO step: Lambda0=5.592256103D-10 Lambda=-1.64627840D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069545 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61116 0.00001 0.00000 -0.00006 -0.00006 2.61110 R2 3.99653 -0.00001 0.00000 -0.00018 -0.00018 3.99635 R3 2.04615 0.00001 0.00000 0.00004 0.00004 2.04619 R4 4.40921 0.00000 0.00000 -0.00063 -0.00063 4.40858 R5 2.04717 0.00001 0.00000 0.00004 0.00004 2.04721 R6 3.99581 0.00001 0.00000 0.00038 0.00038 3.99620 R7 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 R8 4.40801 0.00000 0.00000 0.00082 0.00082 4.40883 R9 2.04621 0.00000 0.00000 -0.00001 -0.00001 2.04620 R10 2.60747 -0.00002 0.00000 -0.00010 -0.00010 2.60737 R11 2.04455 0.00000 0.00000 0.00000 0.00000 2.04455 R12 2.05141 0.00000 0.00000 0.00002 0.00002 2.05143 R13 2.66661 -0.00001 0.00000 0.00002 0.00002 2.66663 R14 2.05915 0.00000 0.00000 0.00002 0.00002 2.05917 R15 2.60735 0.00002 0.00000 -0.00003 -0.00003 2.60732 R16 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R17 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05140 R18 2.04450 0.00001 0.00000 0.00004 0.00004 2.04453 R19 4.30175 -0.00001 0.00000 -0.00110 -0.00110 4.30065 A1 1.91765 0.00000 0.00000 0.00024 0.00024 1.91789 A2 2.11025 0.00000 0.00000 -0.00003 -0.00003 2.11022 A3 1.72027 0.00000 0.00000 0.00079 0.00079 1.72106 A4 2.10572 -0.00001 0.00000 -0.00006 -0.00006 2.10566 A5 1.56389 0.00000 0.00000 0.00029 0.00029 1.56418 A6 1.57219 0.00000 0.00000 -0.00005 -0.00005 1.57214 A7 1.99326 0.00000 0.00000 -0.00012 -0.00012 1.99314 A8 2.04317 0.00000 0.00000 -0.00015 -0.00015 2.04302 A9 1.91807 0.00000 0.00000 -0.00017 -0.00017 1.91789 A10 2.10573 0.00000 0.00000 -0.00003 -0.00003 2.10570 A11 1.72180 0.00000 0.00000 -0.00062 -0.00062 1.72118 A12 2.11006 0.00000 0.00000 0.00011 0.00011 2.11017 A13 1.57168 0.00000 0.00000 0.00043 0.00043 1.57211 A14 1.56423 0.00001 0.00000 -0.00022 -0.00022 1.56401 A15 2.04248 0.00000 0.00000 0.00047 0.00047 2.04295 A16 1.99333 0.00000 0.00000 -0.00010 -0.00010 1.99323 A17 1.28205 0.00000 0.00000 0.00031 0.00031 1.28236 A18 1.74437 0.00000 0.00000 -0.00038 -0.00038 1.74399 A19 1.78138 0.00000 0.00000 -0.00018 -0.00018 1.78120 A20 2.11108 0.00000 0.00000 0.00007 0.00007 2.11115 A21 2.12505 0.00001 0.00000 0.00012 0.00012 2.12517 A22 1.97864 0.00000 0.00000 -0.00006 -0.00006 1.97858 A23 2.10673 0.00001 0.00000 0.00012 0.00012 2.10685 A24 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09686 A25 2.06553 -0.00001 0.00000 -0.00008 -0.00008 2.06545 A26 2.10678 0.00000 0.00000 0.00003 0.00002 2.10680 A27 2.06548 0.00000 0.00000 -0.00002 -0.00002 2.06546 A28 2.09689 0.00000 0.00000 0.00000 0.00000 2.09688 A29 1.74366 0.00000 0.00000 0.00037 0.00037 1.74403 A30 1.78101 0.00001 0.00000 0.00039 0.00039 1.78139 A31 2.12523 0.00000 0.00000 -0.00010 -0.00010 2.12513 A32 2.11127 0.00000 0.00000 -0.00012 -0.00012 2.11115 A33 1.97861 0.00000 0.00000 0.00002 0.00002 1.97862 A34 1.41908 0.00000 0.00000 0.00071 0.00071 1.41979 D1 0.00179 0.00000 0.00000 -0.00168 -0.00168 0.00011 D2 1.78986 0.00000 0.00000 -0.00126 -0.00126 1.78859 D3 -0.45532 0.00000 0.00000 -0.00133 -0.00133 -0.45664 D4 -1.77900 -0.00001 0.00000 -0.00133 -0.00133 -1.78033 D5 1.78195 0.00000 0.00000 -0.00116 -0.00116 1.78080 D6 -2.71317 0.00000 0.00000 -0.00074 -0.00074 -2.71391 D7 1.32485 0.00000 0.00000 -0.00081 -0.00081 1.32404 D8 0.00116 0.00000 0.00000 -0.00081 -0.00081 0.00035 D9 0.45813 0.00000 0.00000 -0.00130 -0.00130 0.45683 D10 2.24619 0.00000 0.00000 -0.00088 -0.00088 2.24531 D11 0.00102 0.00000 0.00000 -0.00095 -0.00095 0.00008 D12 -1.32266 -0.00001 0.00000 -0.00095 -0.00095 -1.32361 D13 -1.78662 -0.00001 0.00000 -0.00176 -0.00176 -1.78838 D14 0.00144 -0.00001 0.00000 -0.00134 -0.00134 0.00010 D15 -2.24373 -0.00001 0.00000 -0.00141 -0.00141 -2.24513 D16 2.71577 -0.00001 0.00000 -0.00141 -0.00141 2.71436 D17 -0.91050 0.00001 0.00000 0.00157 0.00157 -0.90893 D18 -3.08943 0.00001 0.00000 0.00142 0.00142 -3.08801 D19 -3.05614 0.00001 0.00000 0.00142 0.00142 -3.05472 D20 1.04811 0.00000 0.00000 0.00127 0.00127 1.04938 D21 1.23378 0.00001 0.00000 0.00154 0.00154 1.23532 D22 -0.94515 0.00000 0.00000 0.00139 0.00139 -0.94376 D23 0.90739 0.00000 0.00000 0.00137 0.00137 0.90876 D24 3.08653 0.00000 0.00000 0.00124 0.00124 3.08776 D25 -1.23678 0.00000 0.00000 0.00125 0.00125 -1.23552 D26 0.94236 0.00000 0.00000 0.00112 0.00112 0.94348 D27 3.05308 0.00000 0.00000 0.00135 0.00135 3.05443 D28 -1.05097 0.00000 0.00000 0.00122 0.00122 -1.04975 D29 -1.04048 0.00000 0.00000 -0.00038 -0.00038 -1.04086 D30 1.91895 0.00000 0.00000 -0.00036 -0.00036 1.91859 D31 -2.97167 0.00000 0.00000 0.00008 0.00008 -2.97159 D32 -0.01224 0.00000 0.00000 0.00011 0.00011 -0.01213 D33 0.58467 0.00000 0.00000 -0.00029 -0.00029 0.58438 D34 -2.73908 0.00000 0.00000 -0.00027 -0.00027 -2.73935 D35 -0.00011 0.00000 0.00000 0.00035 0.00035 0.00024 D36 2.96245 0.00000 0.00000 0.00033 0.00033 2.96278 D37 -2.96274 0.00000 0.00000 0.00032 0.00032 -2.96242 D38 -0.00019 0.00000 0.00000 0.00030 0.00030 0.00011 D39 1.04109 0.00000 0.00000 -0.00054 -0.00054 1.04055 D40 -0.58401 0.00000 0.00000 -0.00045 -0.00045 -0.58446 D41 2.97139 0.00001 0.00000 0.00014 0.00014 2.97154 D42 -1.91825 -0.00001 0.00000 -0.00053 -0.00053 -1.91877 D43 2.73984 0.00000 0.00000 -0.00044 -0.00044 2.73940 D44 0.01205 0.00001 0.00000 0.00016 0.00016 0.01221 D45 2.14230 0.00000 0.00000 -0.00006 -0.00006 2.14224 D46 -0.39604 0.00000 0.00000 0.00033 0.00033 -0.39571 D47 -1.38432 -0.00001 0.00000 -0.00064 -0.00064 -1.38497 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002486 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-8.203668D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317770 0.926087 0.235302 2 6 0 -1.552670 -0.435493 0.224941 3 6 0 0.147536 -1.453191 -0.513659 4 6 0 1.120980 -0.912119 0.300829 5 6 0 1.360970 0.478404 0.311189 6 6 0 0.627016 1.326139 -0.492749 7 1 0 -1.729788 1.567422 -0.533709 8 1 0 -1.501449 -1.011713 1.140895 9 1 0 -0.148456 -2.489117 -0.414602 10 1 0 1.597193 -1.524965 1.065693 11 1 0 2.013223 0.885040 1.083583 12 1 0 0.270309 1.019503 -1.471096 13 1 0 -0.083192 -1.030677 -1.486648 14 1 0 -2.153531 -0.890275 -0.552617 15 1 0 -1.078695 1.438187 1.159538 16 1 0 0.695073 2.399797 -0.377943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381733 0.000000 3 C 2.892928 2.114696 0.000000 4 C 3.054635 2.716861 1.379762 0.000000 5 C 2.716952 3.054823 2.425666 1.411118 0.000000 6 C 2.114779 2.893001 2.820464 2.425606 1.379732 7 H 1.082796 2.149090 3.556522 3.869296 3.384168 8 H 2.146837 1.083340 2.377310 2.755497 3.332012 9 H 3.667873 2.568697 1.081927 2.147145 3.407539 10 H 3.897976 3.437361 2.144996 1.089668 2.153733 11 H 3.437555 3.898290 3.391061 2.153736 1.089670 12 H 2.332920 2.883887 2.654426 2.755816 2.158442 13 H 2.884133 2.333055 1.085570 2.158509 2.755930 14 H 2.149066 1.082801 2.369241 3.383973 3.869258 15 H 1.083335 2.146811 3.558553 3.331649 2.755512 16 H 2.568935 3.668062 3.894064 3.407479 2.147108 6 7 8 9 10 6 C 0.000000 7 H 2.369476 0.000000 8 H 3.558751 3.083566 0.000000 9 H 3.894053 4.355491 2.536313 0.000000 10 H 3.390986 4.815573 3.141762 2.483576 0.000000 11 H 2.144985 4.134176 3.994231 4.278125 2.445716 12 H 1.085555 2.275807 3.753327 3.688083 3.830175 13 H 2.654584 3.220169 2.985933 1.811240 3.095555 14 H 3.556335 2.494031 1.818775 2.568204 4.133968 15 H 2.377405 1.818711 2.486178 4.332087 3.993677 16 H 1.081920 2.568474 4.332434 4.961286 4.278044 11 12 13 14 15 11 H 0.000000 12 H 3.095516 0.000000 13 H 3.830277 2.080491 0.000000 14 H 4.815676 3.219605 2.275616 0.000000 15 H 3.141926 2.985857 3.753480 3.083583 0.000000 16 H 2.483560 1.811248 3.688235 4.355413 2.536690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456087 -0.691630 -0.254041 2 6 0 -1.456867 0.690102 -0.253929 3 6 0 0.378865 1.410430 0.509717 4 6 0 1.259766 0.706214 -0.285165 5 6 0 1.260656 -0.704904 -0.285057 6 6 0 0.380445 -1.410034 0.509727 7 1 0 -1.983496 -1.248160 0.510525 8 1 0 -1.293600 1.242509 -1.171434 9 1 0 0.264474 2.480768 0.400827 10 1 0 1.845534 1.223822 -1.044333 11 1 0 1.847161 -1.221893 -1.044078 12 1 0 0.064816 -1.040149 1.480290 13 1 0 0.063834 1.040342 1.480414 14 1 0 -1.984654 1.245870 0.510938 15 1 0 -1.292099 -1.243668 -1.171634 16 1 0 0.267360 -2.480517 0.400970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992068 3.8661594 2.4556747 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469929660 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000018 0.000050 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(RPM6) = 0.112860194828 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0054 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 -0.000002933 0.000033946 0.000010872 2 6 0.000001758 -0.000029804 -0.000008832 3 6 -0.000008402 -0.000006283 -0.000005276 4 6 0.000015450 0.000005999 0.000000367 5 6 0.000007725 -0.000032799 0.000031581 6 6 -0.000014981 0.000022938 -0.000027360 7 1 0.000013082 -0.000006635 -0.000010065 8 1 0.000002873 -0.000002111 -0.000004054 9 1 0.000004531 0.000000643 0.000000350 10 1 -0.000000256 0.000000518 0.000001244 11 1 -0.000000693 -0.000000789 0.000001487 12 1 -0.000012403 0.000003434 -0.000002027 13 1 -0.000008137 0.000003891 0.000009939 14 1 -0.000000592 0.000003044 0.000000814 15 1 0.000006429 0.000003338 -0.000000263 16 1 -0.000003451 0.000000672 0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033946 RMS 0.000012155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041165 RMS 0.000005878 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07757 0.00173 0.00728 0.00787 0.00839 Eigenvalues --- 0.01109 0.01363 0.01506 0.01629 0.01886 Eigenvalues --- 0.02051 0.02342 0.02550 0.02642 0.03203 Eigenvalues --- 0.03322 0.03996 0.04752 0.04992 0.05489 Eigenvalues --- 0.05931 0.06144 0.06722 0.08052 0.09308 Eigenvalues --- 0.10750 0.10997 0.12073 0.21802 0.22701 Eigenvalues --- 0.24472 0.26082 0.26402 0.27120 0.27265 Eigenvalues --- 0.27345 0.27677 0.27894 0.39807 0.61720 Eigenvalues --- 0.63203 0.69620 Eigenvectors required to have negative eigenvalues: R2 R6 D33 D40 D34 1 -0.53508 -0.53101 0.22077 -0.19962 0.19032 A34 D43 D6 D16 R4 1 -0.17509 -0.16857 0.15107 -0.14524 -0.13538 RFO step: Lambda0=1.131549396D-09 Lambda=-3.67921113D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021486 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61110 0.00003 0.00000 0.00003 0.00003 2.61113 R2 3.99635 -0.00001 0.00000 -0.00033 -0.00033 3.99603 R3 2.04619 0.00000 0.00000 0.00001 0.00001 2.04619 R4 4.40858 0.00000 0.00000 -0.00012 -0.00012 4.40846 R5 2.04721 0.00000 0.00000 0.00000 0.00000 2.04720 R6 3.99620 0.00000 0.00000 0.00025 0.00025 3.99645 R7 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 R8 4.40883 -0.00001 0.00000 -0.00058 -0.00058 4.40826 R9 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R10 2.60737 0.00001 0.00000 -0.00002 -0.00002 2.60736 R11 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04453 R12 2.05143 0.00000 0.00000 -0.00003 -0.00003 2.05140 R13 2.66663 -0.00001 0.00000 -0.00002 -0.00002 2.66660 R14 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R15 2.60732 0.00004 0.00000 0.00006 0.00006 2.60737 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R17 2.05140 0.00000 0.00000 0.00002 0.00002 2.05142 R18 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R19 4.30065 -0.00001 0.00000 -0.00072 -0.00072 4.29993 A1 1.91789 0.00000 0.00000 0.00002 0.00002 1.91791 A2 2.11022 0.00000 0.00000 -0.00010 -0.00010 2.11012 A3 1.72106 0.00000 0.00000 0.00011 0.00011 1.72118 A4 2.10566 0.00000 0.00000 0.00007 0.00007 2.10573 A5 1.56418 0.00000 0.00000 -0.00014 -0.00014 1.56404 A6 1.57214 0.00000 0.00000 0.00001 0.00001 1.57215 A7 1.99314 0.00000 0.00000 0.00008 0.00008 1.99322 A8 2.04302 0.00000 0.00000 -0.00001 -0.00001 2.04302 A9 1.91789 0.00000 0.00000 0.00001 0.00001 1.91791 A10 2.10570 0.00000 0.00000 0.00005 0.00005 2.10575 A11 1.72118 0.00000 0.00000 -0.00007 -0.00007 1.72111 A12 2.11017 0.00000 0.00000 -0.00003 -0.00003 2.11015 A13 1.57211 0.00000 0.00000 -0.00007 -0.00007 1.57205 A14 1.56401 0.00000 0.00000 -0.00004 -0.00004 1.56397 A15 2.04295 0.00000 0.00000 0.00000 0.00000 2.04294 A16 1.99323 0.00000 0.00000 0.00001 0.00001 1.99325 A17 1.28236 0.00000 0.00000 -0.00003 -0.00003 1.28233 A18 1.74399 0.00000 0.00000 -0.00001 -0.00001 1.74398 A19 1.78120 0.00000 0.00000 0.00027 0.00027 1.78147 A20 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11114 A21 2.12517 0.00000 0.00000 0.00004 0.00004 2.12522 A22 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A23 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A24 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A25 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A26 2.10680 0.00000 0.00000 0.00006 0.00006 2.10686 A27 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06544 A28 2.09688 0.00000 0.00000 -0.00003 -0.00003 2.09685 A29 1.74403 0.00000 0.00000 0.00001 0.00001 1.74404 A30 1.78139 0.00000 0.00000 -0.00016 -0.00016 1.78123 A31 2.12513 0.00000 0.00000 0.00007 0.00007 2.12519 A32 2.11115 0.00000 0.00000 -0.00003 -0.00003 2.11112 A33 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97861 A34 1.41979 0.00000 0.00000 0.00005 0.00005 1.41983 D1 0.00011 0.00000 0.00000 -0.00020 -0.00020 -0.00009 D2 1.78859 0.00000 0.00000 -0.00025 -0.00025 1.78834 D3 -0.45664 0.00000 0.00000 -0.00022 -0.00022 -0.45687 D4 -1.78033 0.00000 0.00000 -0.00015 -0.00015 -1.78048 D5 1.78080 0.00000 0.00000 -0.00042 -0.00042 1.78038 D6 -2.71391 0.00000 0.00000 -0.00047 -0.00047 -2.71438 D7 1.32404 0.00000 0.00000 -0.00044 -0.00044 1.32360 D8 0.00035 0.00000 0.00000 -0.00036 -0.00036 -0.00001 D9 0.45683 0.00000 0.00000 -0.00013 -0.00013 0.45671 D10 2.24531 0.00000 0.00000 -0.00018 -0.00018 2.24514 D11 0.00008 0.00000 0.00000 -0.00015 -0.00015 -0.00007 D12 -1.32361 0.00000 0.00000 -0.00007 -0.00007 -1.32368 D13 -1.78838 0.00000 0.00000 -0.00027 -0.00027 -1.78864 D14 0.00010 0.00000 0.00000 -0.00032 -0.00032 -0.00021 D15 -2.24513 0.00000 0.00000 -0.00028 -0.00028 -2.24542 D16 2.71436 0.00000 0.00000 -0.00021 -0.00021 2.71415 D17 -0.90893 0.00000 0.00000 0.00018 0.00018 -0.90875 D18 -3.08801 0.00000 0.00000 0.00026 0.00026 -3.08774 D19 -3.05472 0.00000 0.00000 0.00034 0.00034 -3.05438 D20 1.04938 0.00000 0.00000 0.00043 0.00043 1.04981 D21 1.23532 0.00000 0.00000 0.00026 0.00026 1.23559 D22 -0.94376 0.00000 0.00000 0.00035 0.00035 -0.94341 D23 0.90876 0.00000 0.00000 0.00010 0.00010 0.90886 D24 3.08776 0.00000 0.00000 0.00018 0.00018 3.08794 D25 -1.23552 0.00000 0.00000 0.00007 0.00007 -1.23545 D26 0.94348 0.00000 0.00000 0.00015 0.00015 0.94363 D27 3.05443 0.00000 0.00000 0.00006 0.00006 3.05449 D28 -1.04975 0.00000 0.00000 0.00013 0.00013 -1.04962 D29 -1.04086 0.00000 0.00000 0.00033 0.00033 -1.04053 D30 1.91859 0.00000 0.00000 0.00031 0.00031 1.91890 D31 -2.97159 0.00000 0.00000 0.00001 0.00001 -2.97158 D32 -0.01213 0.00000 0.00000 -0.00001 -0.00001 -0.01214 D33 0.58438 0.00000 0.00000 -0.00018 -0.00018 0.58420 D34 -2.73935 0.00000 0.00000 -0.00020 -0.00020 -2.73954 D35 0.00024 0.00000 0.00000 -0.00039 -0.00039 -0.00015 D36 2.96278 0.00000 0.00000 -0.00032 -0.00032 2.96246 D37 -2.96242 0.00000 0.00000 -0.00037 -0.00037 -2.96279 D38 0.00011 0.00000 0.00000 -0.00030 -0.00030 -0.00019 D39 1.04055 0.00001 0.00000 0.00026 0.00026 1.04081 D40 -0.58446 0.00000 0.00000 0.00014 0.00014 -0.58432 D41 2.97154 0.00000 0.00000 0.00006 0.00006 2.97160 D42 -1.91877 0.00000 0.00000 0.00019 0.00019 -1.91858 D43 2.73940 0.00000 0.00000 0.00006 0.00006 2.73947 D44 0.01221 0.00000 0.00000 -0.00001 -0.00001 0.01220 D45 2.14224 0.00000 0.00000 0.00001 0.00001 2.14224 D46 -0.39571 0.00000 0.00000 0.00007 0.00007 -0.39564 D47 -1.38497 0.00000 0.00000 0.00007 0.00007 -1.38490 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000748 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.783021D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1148 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0828 -DE/DX = 0.0 ! ! R4 R(1,12) 2.3329 -DE/DX = 0.0 ! ! R5 R(1,15) 1.0833 -DE/DX = 0.0 ! ! R6 R(2,3) 2.1147 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0833 -DE/DX = 0.0 ! ! R8 R(2,13) 2.3331 -DE/DX = 0.0 ! ! R9 R(2,14) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R11 R(3,9) 1.0819 -DE/DX = 0.0 ! ! R12 R(3,13) 1.0856 -DE/DX = 0.0 ! ! R13 R(4,5) 1.4111 -DE/DX = 0.0 ! ! R14 R(4,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3797 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R17 R(6,12) 1.0856 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0819 -DE/DX = 0.0 ! ! R19 R(7,12) 2.2758 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8871 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9068 -DE/DX = 0.0 ! ! A3 A(2,1,12) 98.6095 -DE/DX = 0.0 ! ! A4 A(2,1,15) 120.6456 -DE/DX = 0.0 ! ! A5 A(6,1,7) 89.6207 -DE/DX = 0.0 ! ! A6 A(6,1,15) 90.0769 -DE/DX = 0.0 ! ! A7 A(7,1,15) 114.1985 -DE/DX = 0.0 ! ! A8 A(12,1,15) 117.0565 -DE/DX = 0.0 ! ! A9 A(1,2,3) 109.8871 -DE/DX = 0.0 ! ! A10 A(1,2,8) 120.6477 -DE/DX = 0.0 ! ! A11 A(1,2,13) 98.6161 -DE/DX = 0.0 ! ! A12 A(1,2,14) 120.904 -DE/DX = 0.0 ! ! A13 A(3,2,8) 90.0755 -DE/DX = 0.0 ! ! A14 A(3,2,14) 89.611 -DE/DX = 0.0 ! ! A15 A(8,2,13) 117.0523 -DE/DX = 0.0 ! ! A16 A(8,2,14) 114.2039 -DE/DX = 0.0 ! ! A17 A(13,2,14) 73.474 -DE/DX = 0.0 ! ! A18 A(2,3,4) 99.9234 -DE/DX = 0.0 ! ! A19 A(2,3,9) 102.0553 -DE/DX = 0.0 ! ! A20 A(4,3,9) 120.9603 -DE/DX = 0.0 ! ! A21 A(4,3,13) 121.7635 -DE/DX = 0.0 ! ! A22 A(9,3,13) 113.3643 -DE/DX = 0.0 ! ! A23 A(3,4,5) 120.7136 -DE/DX = 0.0 ! ! A24 A(3,4,10) 120.141 -DE/DX = 0.0 ! ! A25 A(5,4,10) 118.3417 -DE/DX = 0.0 ! ! A26 A(4,5,6) 120.7108 -DE/DX = 0.0 ! ! A27 A(4,5,11) 118.3419 -DE/DX = 0.0 ! ! A28 A(6,5,11) 120.1425 -DE/DX = 0.0 ! ! A29 A(1,6,5) 99.9255 -DE/DX = 0.0 ! ! A30 A(1,6,16) 102.0662 -DE/DX = 0.0 ! ! A31 A(5,6,12) 121.7608 -DE/DX = 0.0 ! ! A32 A(5,6,16) 120.9598 -DE/DX = 0.0 ! ! A33 A(12,6,16) 113.3668 -DE/DX = 0.0 ! ! A34 A(6,12,7) 81.3478 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0065 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 102.4789 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -26.1638 -DE/DX = 0.0 ! ! D4 D(6,1,2,14) -102.0055 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 102.0321 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -155.4955 -DE/DX = 0.0 ! ! D7 D(7,1,2,13) 75.8619 -DE/DX = 0.0 ! ! D8 D(7,1,2,14) 0.0201 -DE/DX = 0.0 ! ! D9 D(12,1,2,3) 26.1746 -DE/DX = 0.0 ! ! D10 D(12,1,2,8) 128.647 -DE/DX = 0.0 ! ! D11 D(12,1,2,13) 0.0043 -DE/DX = 0.0 ! ! D12 D(12,1,2,14) -75.8374 -DE/DX = 0.0 ! ! D13 D(15,1,2,3) -102.4665 -DE/DX = 0.0 ! ! D14 D(15,1,2,8) 0.0059 -DE/DX = 0.0 ! ! D15 D(15,1,2,13) -128.6368 -DE/DX = 0.0 ! ! D16 D(15,1,2,14) 155.5215 -DE/DX = 0.0 ! ! D17 D(2,1,6,5) -52.0778 -DE/DX = 0.0 ! ! D18 D(2,1,6,16) -176.9297 -DE/DX = 0.0 ! ! D19 D(7,1,6,5) -175.0228 -DE/DX = 0.0 ! ! D20 D(7,1,6,16) 60.1253 -DE/DX = 0.0 ! ! D21 D(15,1,6,5) 70.7787 -DE/DX = 0.0 ! ! D22 D(15,1,6,16) -54.0732 -DE/DX = 0.0 ! ! D23 D(1,2,3,4) 52.068 -DE/DX = 0.0 ! ! D24 D(1,2,3,9) 176.9157 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -70.7902 -DE/DX = 0.0 ! ! D26 D(8,2,3,9) 54.0575 -DE/DX = 0.0 ! ! D27 D(14,2,3,4) 175.0058 -DE/DX = 0.0 ! ! D28 D(14,2,3,9) -60.1465 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -59.637 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 109.9273 -DE/DX = 0.0 ! ! D31 D(9,3,4,5) -170.2595 -DE/DX = 0.0 ! ! D32 D(9,3,4,10) -0.6952 -DE/DX = 0.0 ! ! D33 D(13,3,4,5) 33.4826 -DE/DX = 0.0 ! ! D34 D(13,3,4,10) -156.9531 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0138 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 169.7547 -DE/DX = 0.0 ! ! D37 D(10,4,5,6) -169.7344 -DE/DX = 0.0 ! ! D38 D(10,4,5,11) 0.0065 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) 59.6191 -DE/DX = 0.0 ! ! D40 D(4,5,6,12) -33.487 -DE/DX = 0.0 ! ! D41 D(4,5,6,16) 170.2564 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -109.9376 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) 156.9562 -DE/DX = 0.0 ! ! D44 D(11,5,6,16) 0.6997 -DE/DX = 0.0 ! ! D45 D(5,6,12,7) 122.7411 -DE/DX = 0.0 ! ! D46 D(7,6,12,1) -22.6723 -DE/DX = 0.0 ! ! D47 D(16,6,12,7) -79.3528 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317770 0.926087 0.235302 2 6 0 -1.552670 -0.435493 0.224941 3 6 0 0.147536 -1.453191 -0.513659 4 6 0 1.120980 -0.912119 0.300829 5 6 0 1.360970 0.478404 0.311189 6 6 0 0.627016 1.326139 -0.492749 7 1 0 -1.729788 1.567422 -0.533709 8 1 0 -1.501449 -1.011713 1.140895 9 1 0 -0.148456 -2.489117 -0.414602 10 1 0 1.597193 -1.524965 1.065693 11 1 0 2.013223 0.885040 1.083583 12 1 0 0.270309 1.019503 -1.471096 13 1 0 -0.083192 -1.030677 -1.486648 14 1 0 -2.153531 -0.890275 -0.552617 15 1 0 -1.078695 1.438187 1.159538 16 1 0 0.695073 2.399797 -0.377943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381733 0.000000 3 C 2.892928 2.114696 0.000000 4 C 3.054635 2.716861 1.379762 0.000000 5 C 2.716952 3.054823 2.425666 1.411118 0.000000 6 C 2.114779 2.893001 2.820464 2.425606 1.379732 7 H 1.082796 2.149090 3.556522 3.869296 3.384168 8 H 2.146837 1.083340 2.377310 2.755497 3.332012 9 H 3.667873 2.568697 1.081927 2.147145 3.407539 10 H 3.897976 3.437361 2.144996 1.089668 2.153733 11 H 3.437555 3.898290 3.391061 2.153736 1.089670 12 H 2.332920 2.883887 2.654426 2.755816 2.158442 13 H 2.884133 2.333055 1.085570 2.158509 2.755930 14 H 2.149066 1.082801 2.369241 3.383973 3.869258 15 H 1.083335 2.146811 3.558553 3.331649 2.755512 16 H 2.568935 3.668062 3.894064 3.407479 2.147108 6 7 8 9 10 6 C 0.000000 7 H 2.369476 0.000000 8 H 3.558751 3.083566 0.000000 9 H 3.894053 4.355491 2.536313 0.000000 10 H 3.390986 4.815573 3.141762 2.483576 0.000000 11 H 2.144985 4.134176 3.994231 4.278125 2.445716 12 H 1.085555 2.275807 3.753327 3.688083 3.830175 13 H 2.654584 3.220169 2.985933 1.811240 3.095555 14 H 3.556335 2.494031 1.818775 2.568204 4.133968 15 H 2.377405 1.818711 2.486178 4.332087 3.993677 16 H 1.081920 2.568474 4.332434 4.961286 4.278044 11 12 13 14 15 11 H 0.000000 12 H 3.095516 0.000000 13 H 3.830277 2.080491 0.000000 14 H 4.815676 3.219605 2.275616 0.000000 15 H 3.141926 2.985857 3.753480 3.083583 0.000000 16 H 2.483560 1.811248 3.688235 4.355413 2.536690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456087 -0.691630 -0.254041 2 6 0 -1.456867 0.690102 -0.253929 3 6 0 0.378865 1.410430 0.509717 4 6 0 1.259766 0.706214 -0.285165 5 6 0 1.260656 -0.704904 -0.285057 6 6 0 0.380445 -1.410034 0.509727 7 1 0 -1.983496 -1.248160 0.510525 8 1 0 -1.293600 1.242509 -1.171434 9 1 0 0.264474 2.480768 0.400827 10 1 0 1.845534 1.223822 -1.044333 11 1 0 1.847161 -1.221893 -1.044078 12 1 0 0.064816 -1.040149 1.480290 13 1 0 0.063834 1.040342 1.480414 14 1 0 -1.984654 1.245870 0.510938 15 1 0 -1.292099 -1.243668 -1.171634 16 1 0 0.267360 -2.480517 0.400970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992068 3.8661594 2.4556747 ********************************************************************** 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46104 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27702 0.50617 -0.11949 -0.12802 -0.40899 2 1PX 0.04589 -0.04495 -0.03284 0.05742 0.03680 3 1PY 0.06288 0.14403 0.08509 -0.08306 0.27848 4 1PZ 0.01255 -0.00511 -0.01091 0.06219 0.00323 5 2 C 1S 0.27703 0.50623 0.11918 -0.12791 0.40903 6 1PX 0.04597 -0.04476 0.03280 0.05733 -0.03712 7 1PY -0.06283 -0.14403 0.08522 0.08320 0.27842 8 1PZ 0.01255 -0.00512 0.01093 0.06220 -0.00317 9 3 C 1S 0.34936 -0.08918 0.47062 0.36866 -0.04139 10 1PX 0.04153 -0.11783 0.05606 -0.05854 -0.16477 11 1PY -0.09843 0.03975 0.01115 0.08492 0.02299 12 1PZ -0.05785 0.03544 -0.05759 0.12104 0.05066 13 4 C 1S 0.42078 -0.30390 0.28794 -0.26967 -0.18314 14 1PX -0.08913 -0.01592 -0.08322 -0.15000 -0.01593 15 1PY -0.06857 0.06947 0.20460 0.20385 -0.12115 16 1PZ 0.05901 -0.01161 0.06470 0.17739 -0.00874 17 5 C 1S 0.42079 -0.30407 -0.28776 -0.26961 0.18320 18 1PX -0.08923 -0.01577 0.08300 -0.14977 0.01613 19 1PY 0.06846 -0.06937 0.20472 -0.20405 -0.12109 20 1PZ 0.05900 -0.01164 -0.06471 0.17741 0.00868 21 6 C 1S 0.34937 -0.08947 -0.47054 0.36868 0.04127 22 1PX 0.04144 -0.11782 -0.05602 -0.05841 0.16475 23 1PY 0.09849 -0.03988 0.01111 -0.08498 0.02317 24 1PZ -0.05785 0.03548 0.05755 0.12104 -0.05068 25 7 H 1S 0.11318 0.21066 -0.07937 -0.01908 -0.28972 26 8 H 1S 0.11892 0.19667 0.08201 -0.05936 0.27197 27 9 H 1S 0.12145 -0.01622 0.22681 0.21651 0.00734 28 10 H 1S 0.13872 -0.12357 0.13523 -0.18309 -0.11906 29 11 H 1S 0.13872 -0.12365 -0.13515 -0.18305 0.11912 30 12 H 1S 0.16153 -0.00783 -0.17523 0.23629 -0.03398 31 13 H 1S 0.16152 -0.00773 0.17524 0.23629 0.03390 32 14 H 1S 0.11320 0.21071 0.07925 -0.01899 0.28972 33 15 H 1S 0.11892 0.19662 -0.08212 -0.05944 -0.27196 34 16 H 1S 0.12145 -0.01637 -0.22679 0.21652 -0.00738 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S 0.14376 -0.01034 -0.00303 -0.02074 0.02208 2 1PX -0.03180 0.00557 -0.20023 0.10996 0.11542 3 1PY -0.09367 0.09574 -0.04481 -0.19060 0.56148 4 1PZ -0.04971 0.13620 0.42617 -0.22204 -0.02980 5 2 C 1S -0.14376 -0.01032 -0.00303 -0.02073 0.02209 6 1PX 0.03187 0.00567 -0.20025 0.10971 0.11600 7 1PY -0.09360 -0.09574 0.04451 0.19077 -0.56135 8 1PZ 0.04971 0.13622 0.42622 -0.22203 -0.02984 9 3 C 1S 0.23981 -0.06009 -0.00923 -0.00423 0.02880 10 1PX -0.14993 -0.01524 -0.08311 -0.24086 -0.00967 11 1PY 0.11911 -0.34623 0.09862 0.04809 0.04884 12 1PZ 0.25306 0.15538 0.15884 0.30690 0.14785 13 4 C 1S -0.28061 -0.00139 0.02508 -0.01989 -0.01975 14 1PX -0.07032 -0.13005 0.20764 0.18671 0.14014 15 1PY -0.16667 -0.29730 -0.03792 -0.28599 0.05544 16 1PZ 0.11743 0.23171 -0.13227 -0.16012 -0.07076 17 5 C 1S 0.28062 -0.00137 0.02504 -0.01989 -0.01979 18 1PX 0.07059 -0.13042 0.20760 0.18635 0.14035 19 1PY -0.16660 0.29716 0.03818 0.28620 -0.05528 20 1PZ -0.11740 0.23165 -0.13226 -0.16010 -0.07092 21 6 C 1S -0.23980 -0.06011 -0.00921 -0.00420 0.02874 22 1PX 0.14984 -0.01566 -0.08305 -0.24086 -0.00973 23 1PY 0.11923 0.34625 -0.09874 -0.04827 -0.04923 24 1PZ -0.25302 0.15532 0.15884 0.30688 0.14775 25 7 H 1S 0.07767 0.02110 0.28216 -0.07460 -0.25523 26 8 H 1S -0.12471 -0.11910 -0.24211 0.19871 -0.17014 27 9 H 1S 0.18743 -0.26313 0.05766 0.03529 0.03374 28 10 H 1S -0.25961 -0.24395 0.13827 0.04725 0.10218 29 11 H 1S 0.25963 -0.24393 0.13824 0.04722 0.10230 30 12 H 1S -0.24392 0.14804 0.10465 0.23690 0.10516 31 13 H 1S 0.24394 0.14804 0.10464 0.23687 0.10532 32 14 H 1S -0.07762 0.02115 0.28219 -0.07459 -0.25516 33 15 H 1S 0.12471 -0.11909 -0.24209 0.19870 -0.17008 34 16 H 1S -0.18741 -0.26315 0.05771 0.03526 0.03402 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46104 -0.44021 -0.42925 1 1 C 1S 0.02237 0.01001 0.00114 0.00356 0.00032 2 1PX -0.00020 -0.30394 0.11735 -0.16856 -0.15849 3 1PY -0.00329 -0.03427 -0.00196 0.10858 -0.00109 4 1PZ 0.04547 -0.18784 -0.27090 -0.04919 0.37587 5 2 C 1S -0.02237 0.01005 -0.00102 0.00357 -0.00033 6 1PX 0.00035 -0.30250 -0.12095 -0.16835 0.15862 7 1PY -0.00379 0.03401 -0.00169 -0.10876 -0.00085 8 1PZ -0.04538 -0.19126 0.26860 -0.04944 -0.37578 9 3 C 1S -0.05073 -0.00673 -0.05272 0.00572 -0.01050 10 1PX -0.08786 0.31364 -0.11185 0.07403 -0.10599 11 1PY 0.48464 -0.04607 -0.01183 0.32993 -0.05709 12 1PZ -0.11760 0.22445 0.29617 -0.03722 0.23671 13 4 C 1S -0.06367 0.02268 0.06571 0.04699 0.02025 14 1PX 0.14279 0.28305 0.25284 0.04277 0.14699 15 1PY 0.00416 0.18496 0.02673 -0.38699 -0.00519 16 1PZ -0.20146 0.27728 -0.20507 0.19841 -0.13773 17 5 C 1S 0.06364 0.02348 -0.06545 0.04695 -0.02030 18 1PX -0.14280 0.28617 -0.24951 0.04206 -0.14726 19 1PY 0.00397 -0.18487 0.02408 0.38708 -0.00558 20 1PZ 0.20129 0.27497 0.20830 0.19854 0.13733 21 6 C 1S 0.05075 -0.00733 0.05263 0.00575 0.01052 22 1PX 0.08721 0.31224 0.11570 0.07453 0.10586 23 1PY 0.48471 0.04670 -0.01108 -0.32988 -0.05670 24 1PZ 0.11760 0.22800 -0.29341 -0.03746 -0.23673 25 7 H 1S 0.03485 0.02631 -0.20524 -0.00876 0.28240 26 8 H 1S 0.02433 0.09298 -0.19917 -0.03122 0.27945 27 9 H 1S 0.34736 -0.08464 -0.05439 0.26965 -0.06266 28 10 H 1S 0.12702 0.05291 0.27298 -0.22235 0.16194 29 11 H 1S -0.12694 0.05608 -0.27226 -0.22258 -0.16178 30 12 H 1S 0.18669 0.09247 -0.19995 -0.15859 -0.18440 31 13 H 1S -0.18665 0.09008 0.20108 -0.15838 0.18455 32 14 H 1S -0.03505 0.02368 0.20555 -0.00895 -0.28243 33 15 H 1S -0.02455 0.09040 0.20031 -0.03140 -0.27951 34 16 H 1S -0.34732 -0.08534 0.05328 0.26971 0.06245 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03067 0.09826 1 1 C 1S 0.02571 0.07509 0.04539 -0.07013 0.05850 2 1PX -0.21681 0.47784 0.21425 -0.48710 0.34849 3 1PY -0.02304 -0.09973 -0.04206 0.07005 -0.05616 4 1PZ -0.10855 0.18611 0.09092 -0.19703 0.14651 5 2 C 1S -0.02538 0.07517 0.04534 0.07013 -0.05848 6 1PX 0.21911 0.47675 0.21397 0.48717 -0.34847 7 1PY -0.02236 0.10032 0.04225 0.07055 -0.05651 8 1PZ 0.10938 0.18546 0.09080 0.19699 -0.14646 9 3 C 1S 0.05743 -0.04461 -0.08129 -0.01822 0.04927 10 1PX -0.46787 0.03628 0.47978 -0.03012 -0.34794 11 1PY -0.16030 0.03863 0.14502 0.00643 -0.09846 12 1PZ -0.26436 -0.04185 0.28352 -0.02145 -0.17984 13 4 C 1S 0.00051 0.00637 -0.00425 0.01677 0.05368 14 1PX -0.20577 0.34234 -0.22898 0.34362 0.30371 15 1PY -0.03539 0.02216 -0.04752 0.00950 0.00308 16 1PZ -0.25341 0.29718 -0.20907 0.29242 0.29848 17 5 C 1S -0.00047 0.00638 -0.00425 -0.01679 -0.05369 18 1PX 0.20740 0.34129 -0.22884 -0.34368 -0.30367 19 1PY -0.03518 -0.02153 0.04719 0.00907 0.00268 20 1PZ 0.25484 0.29608 -0.20897 -0.29258 -0.29854 21 6 C 1S -0.05766 -0.04432 -0.08132 0.01820 -0.04926 22 1PX 0.46817 0.03417 0.47988 0.03037 0.34803 23 1PY -0.15992 -0.03786 -0.14443 0.00641 -0.09801 24 1PZ 0.26428 -0.04316 0.28363 0.02159 0.17990 25 7 H 1S 0.05222 0.00999 0.04853 0.04311 0.00075 26 8 H 1S -0.07563 0.02372 0.04276 -0.03129 0.00197 27 9 H 1S -0.04131 0.00880 0.00708 -0.00187 0.02130 28 10 H 1S 0.05374 -0.00674 -0.03357 -0.01100 -0.00101 29 11 H 1S -0.05376 -0.00656 -0.03355 0.01096 0.00099 30 12 H 1S -0.00686 -0.09706 0.01202 0.07276 0.01735 31 13 H 1S 0.00640 -0.09704 0.01206 -0.07275 -0.01735 32 14 H 1S -0.05216 0.01018 0.04856 -0.04304 -0.00081 33 15 H 1S 0.07572 0.02329 0.04272 0.03129 -0.00195 34 16 H 1S 0.04136 0.00863 0.00709 0.00184 -0.02129 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21630 1 1 C 1S 0.01087 0.00309 0.20531 -0.02362 -0.01613 2 1PX 0.00024 0.01142 0.06673 0.17265 -0.00049 3 1PY 0.02358 -0.00184 0.62735 0.02534 0.01622 4 1PZ 0.00049 -0.00453 0.02865 -0.39911 0.04760 5 2 C 1S -0.01087 0.00308 -0.20494 -0.02616 -0.01623 6 1PX -0.00026 0.01143 -0.06959 0.17170 -0.00040 7 1PY 0.02358 0.00188 0.62759 -0.01724 -0.01616 8 1PZ -0.00049 -0.00453 -0.02355 -0.39951 0.04755 9 3 C 1S -0.03953 -0.14402 0.02933 -0.01845 -0.14551 10 1PX -0.13016 -0.22023 0.00113 -0.00920 -0.10979 11 1PY 0.22583 0.08913 0.00168 0.03988 0.40405 12 1PZ 0.02699 0.31200 0.00561 -0.01824 -0.07980 13 4 C 1S -0.14345 0.07217 0.00608 0.02411 0.24230 14 1PX -0.05747 -0.29670 -0.00657 -0.00120 -0.07249 15 1PY 0.56921 0.06211 -0.03714 0.01693 0.15060 16 1PZ 0.04732 0.29525 -0.00638 0.00453 0.06981 17 5 C 1S 0.14345 0.07205 -0.00640 0.02393 0.24169 18 1PX 0.05679 -0.29663 0.00665 -0.00110 -0.07214 19 1PY 0.56927 -0.06237 -0.03690 -0.01744 -0.15079 20 1PZ -0.04742 0.29513 0.00631 0.00459 0.06968 21 6 C 1S 0.03953 -0.14394 -0.02906 -0.01876 -0.14516 22 1PX 0.12993 -0.22009 -0.00101 -0.00914 -0.10909 23 1PY 0.22594 -0.08930 0.00220 -0.03984 -0.40402 24 1PZ -0.02704 0.31188 -0.00538 -0.01828 -0.07994 25 7 H 1S 0.00909 0.00538 0.16287 0.41342 -0.02790 26 8 H 1S -0.00330 -0.00746 -0.16447 -0.36683 0.06320 27 9 H 1S -0.24694 0.04560 -0.02641 -0.02833 -0.29824 28 10 H 1S -0.11076 0.31074 0.01462 -0.02065 -0.16618 29 11 H 1S 0.11073 0.31079 -0.01437 -0.02078 -0.16593 30 12 H 1S -0.07515 -0.20592 0.01926 0.03861 0.28597 31 13 H 1S 0.07520 -0.20595 -0.01978 0.03843 0.28605 32 14 H 1S -0.00908 0.00537 -0.16807 0.41136 -0.02783 33 15 H 1S 0.00328 -0.00746 0.16898 -0.36473 0.06319 34 16 H 1S 0.24690 0.04558 0.02676 -0.02800 -0.29835 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.00712 0.08885 0.09904 -0.47070 0.02678 2 1PX 0.01919 -0.03851 -0.02245 0.13207 0.00496 3 1PY -0.00767 0.02376 -0.06794 -0.03111 0.04027 4 1PZ 0.00277 0.01454 -0.01957 -0.06238 -0.02913 5 2 C 1S 0.00715 -0.08893 0.09932 0.47089 -0.02675 6 1PX -0.01918 0.03847 -0.02257 -0.13202 -0.00499 7 1PY -0.00768 0.02375 0.06786 -0.03113 0.04027 8 1PZ -0.00276 -0.01449 -0.01955 0.06242 0.02912 9 3 C 1S 0.21329 -0.16705 0.39964 0.00812 -0.18658 10 1PX 0.23187 0.01923 -0.04594 0.01076 0.05103 11 1PY -0.03833 0.11563 0.14271 0.01534 -0.36975 12 1PZ -0.34150 -0.15117 0.14484 0.01114 0.00794 13 4 C 1S -0.35203 0.34028 -0.00599 0.07376 -0.15122 14 1PX 0.24860 0.13160 0.05839 0.04245 0.07849 15 1PY -0.03106 -0.05524 -0.03323 0.00478 0.28463 16 1PZ -0.17390 -0.15561 -0.08066 -0.07029 -0.10176 17 5 C 1S 0.35223 -0.34047 -0.00661 -0.07371 0.15158 18 1PX -0.24874 -0.13153 0.05826 -0.04253 -0.07878 19 1PY -0.03143 -0.05529 0.03316 0.00468 0.28428 20 1PZ 0.17402 0.15564 -0.08045 0.07036 0.10155 21 6 C 1S -0.21331 0.16675 0.39975 -0.00852 0.18661 22 1PX -0.23206 -0.01925 -0.04571 -0.01073 -0.05076 23 1PY -0.03905 0.11608 -0.14249 0.01542 -0.36978 24 1PZ 0.34148 0.15102 0.14483 -0.01127 -0.00760 25 7 H 1S 0.00308 -0.07159 -0.07814 0.40768 0.02324 26 8 H 1S -0.00441 0.03597 -0.10356 -0.25301 0.01881 27 9 H 1S -0.14874 -0.00109 -0.38444 0.00003 0.43425 28 10 H 1S 0.04814 -0.39974 -0.05206 -0.11414 -0.11052 29 11 H 1S -0.04815 0.39993 -0.05149 0.11415 0.11005 30 12 H 1S -0.20148 -0.31400 -0.32133 -0.00284 -0.02483 31 13 H 1S 0.20161 0.31415 -0.32119 0.00318 0.02456 32 14 H 1S -0.00311 0.07162 -0.07832 -0.40788 -0.02325 33 15 H 1S 0.00439 -0.03585 -0.10339 0.25285 -0.01885 34 16 H 1S 0.14829 0.00170 -0.38432 0.00032 -0.43424 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.04502 0.10434 -0.36035 0.06484 2 1PX 0.00376 0.16450 0.05068 0.01038 3 1PY 0.03318 0.00805 0.27293 -0.01623 4 1PZ 0.00743 -0.45068 0.05174 0.00107 5 2 C 1S -0.04497 -0.11106 -0.35807 -0.06468 6 1PX 0.00377 -0.16347 0.05391 -0.01038 7 1PY -0.03312 0.00267 -0.27295 -0.01611 8 1PZ 0.00747 0.45158 0.04325 -0.00112 9 3 C 1S 0.09226 -0.00023 0.10182 0.31160 10 1PX 0.12651 -0.00510 -0.04611 -0.02333 11 1PY 0.14308 0.02427 -0.01148 -0.08959 12 1PZ -0.22874 -0.00991 0.05700 0.17354 13 4 C 1S -0.29827 0.01280 0.01745 0.06272 14 1PX -0.06791 -0.00994 0.03867 0.19789 15 1PY -0.24335 -0.02356 0.01516 0.05215 16 1PZ 0.12822 0.01374 -0.02885 -0.26129 17 5 C 1S -0.29816 -0.01246 0.01759 -0.06273 18 1PX -0.06822 0.01070 0.03836 -0.19805 19 1PY 0.24357 -0.02384 -0.01468 0.05196 20 1PZ 0.12821 -0.01428 -0.02840 0.26133 21 6 C 1S 0.09254 0.00216 0.10158 -0.31178 22 1PX 0.12671 0.00419 -0.04621 0.02350 23 1PY -0.14334 0.02446 0.01099 -0.08966 24 1PZ -0.22875 0.01097 0.05671 -0.17365 25 7 H 1S 0.04081 0.27410 0.32904 -0.05596 26 8 H 1S 0.04552 0.42983 0.37015 0.05660 27 9 H 1S -0.19890 -0.02495 -0.06152 -0.10418 28 10 H 1S 0.39638 0.01047 -0.05147 -0.28370 29 11 H 1S 0.39644 -0.01145 -0.05104 0.28378 30 12 H 1S 0.17200 -0.01719 -0.12802 0.38449 31 13 H 1S 0.17203 0.01478 -0.12853 -0.38425 32 14 H 1S 0.04071 -0.26789 0.33384 0.05583 33 15 H 1S 0.04554 -0.42284 0.37829 -0.05679 34 16 H 1S -0.19941 0.02376 -0.06184 0.10423 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX -0.01106 1.02284 3 1PY -0.05838 0.00965 1.02276 4 1PZ -0.00606 -0.03902 0.00812 1.11573 5 2 C 1S 0.30559 0.07369 0.49436 0.03034 1.11900 6 1PX 0.07428 0.66165 -0.05110 0.22474 -0.01116 7 1PY -0.49429 0.05250 -0.64641 0.02013 0.05837 8 1PZ 0.03026 0.22468 -0.02004 0.19352 -0.00607 9 3 C 1S -0.00427 -0.03244 0.00091 -0.01398 0.01374 10 1PX -0.00869 0.00863 0.02249 0.00303 -0.10899 11 1PY 0.00408 0.00736 0.01020 0.00281 -0.04833 12 1PZ -0.01254 -0.01816 0.01453 -0.00979 -0.06667 13 4 C 1S -0.00625 -0.01331 0.00012 -0.00549 -0.00181 14 1PX 0.03935 0.21620 -0.02922 0.08631 0.02101 15 1PY 0.00582 0.02336 -0.00579 0.01116 0.00430 16 1PZ 0.02949 0.17253 -0.02454 0.06741 0.02366 17 5 C 1S -0.00181 -0.00221 0.00068 0.00571 -0.00624 18 1PX 0.02102 -0.00767 -0.02388 0.00273 0.03933 19 1PY -0.00427 -0.00049 0.00597 -0.00784 -0.00577 20 1PZ 0.02366 -0.01320 -0.02096 0.00324 0.02949 21 6 C 1S 0.01375 0.13454 -0.01937 0.04807 -0.00427 22 1PX -0.10904 -0.39989 0.08561 -0.17388 -0.00868 23 1PY 0.04820 0.14885 -0.01722 0.05789 -0.00409 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0.30680 16 1PZ -0.01324 0.02095 0.00324 0.25178 0.62769 17 5 C 1S -0.01329 -0.00013 -0.00548 -0.00277 -0.00242 18 1PX 0.21616 0.02943 0.08626 -0.00708 0.00221 19 1PY -0.02307 -0.00577 -0.01104 -0.00749 -0.02566 20 1PZ 0.17254 0.02472 0.06739 -0.01580 -0.02079 21 6 C 1S -0.03245 -0.00093 -0.01398 -0.03375 0.04139 22 1PX 0.00868 -0.02250 0.00304 0.04140 -0.22932 23 1PY -0.00738 0.01016 -0.00281 -0.02943 0.07211 24 1PZ -0.01816 -0.01456 -0.00979 0.01850 -0.12795 25 7 H 1S -0.01904 0.01500 -0.01897 0.00897 -0.03440 26 8 H 1S 0.14408 0.39665 -0.69510 0.00666 -0.01388 27 9 H 1S -0.00255 0.00106 -0.00024 0.55286 -0.07332 28 10 H 1S 0.02532 0.00144 0.00861 -0.01270 -0.01419 29 11 H 1S 0.00329 0.00007 0.00160 0.03982 0.05912 30 12 H 1S -0.05383 -0.00737 -0.01924 0.00453 -0.00086 31 13 H 1S 0.02222 -0.00134 0.01233 0.55216 -0.24642 32 14 H 1S -0.38404 0.39835 0.59522 -0.00043 -0.02491 33 15 H 1S -0.01685 0.01201 0.00264 0.00882 -0.03339 34 16 H 1S -0.00542 -0.01367 -0.00214 0.01343 -0.01322 11 12 13 14 15 11 1PY 1.08813 12 1PZ -0.04795 1.07115 13 4 C 1S -0.25592 -0.27041 1.10056 14 1PX 0.34432 0.51664 0.05275 1.00952 15 1PY -0.06612 -0.18048 0.02902 0.02694 0.99311 16 1PZ -0.12736 0.07667 -0.03462 -0.00521 -0.02304 17 5 C 1S 0.01311 -0.00891 0.28490 0.01690 -0.48754 18 1PX 0.01874 -0.01477 0.01628 0.36982 -0.01295 19 1PY 0.01552 0.00069 0.48758 0.01424 -0.64805 20 1PZ 0.00111 -0.01487 0.03085 0.24248 -0.01630 21 6 C 1S 0.02949 0.01850 -0.00276 -0.00710 0.00747 22 1PX -0.07241 -0.12791 -0.00240 0.00220 0.02565 23 1PY 0.02697 0.04449 -0.01311 -0.01878 0.01552 24 1PZ -0.04467 -0.11505 -0.00890 -0.01476 -0.00069 25 7 H 1S -0.01420 -0.02079 0.00204 -0.00866 -0.00212 26 8 H 1S -0.00272 -0.01079 0.00072 0.02824 0.00431 27 9 H 1S 0.80668 -0.10566 -0.01343 0.01604 -0.00251 28 10 H 1S 0.00701 0.02012 0.56720 0.42521 0.38029 29 11 H 1S -0.02664 -0.02002 -0.01954 -0.00767 0.01994 30 12 H 1S -0.01641 0.00242 -0.01653 -0.03884 0.01706 31 13 H 1S -0.30660 0.70781 0.00167 0.02994 -0.00605 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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 1.02285 7 1PY 0.00000 1.02275 8 1PZ 0.00000 0.00000 1.11571 9 3 C 1S 0.00000 0.00000 0.00000 1.12397 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98518 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 1.08813 12 1PZ 0.00000 1.07115 13 4 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00952 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99311 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 1.05070 17 5 C 1S 0.00000 1.10056 18 1PX 0.00000 0.00000 1.00959 19 1PY 0.00000 0.00000 0.00000 0.99306 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 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 1.12397 22 1PX 0.00000 0.98519 23 1PY 0.00000 0.00000 1.08813 24 1PZ 0.00000 0.00000 0.00000 1.07115 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 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 0.85615 27 9 H 1S 0.00000 0.86534 28 10 H 1S 0.00000 0.00000 0.86250 29 11 H 1S 0.00000 0.00000 0.00000 0.86250 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 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 0.85080 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02284 3 1PY 1.02276 4 1PZ 1.11573 5 2 C 1S 1.11900 6 1PX 1.02285 7 1PY 1.02275 8 1PZ 1.11571 9 3 C 1S 1.12397 10 1PX 0.98518 11 1PY 1.08813 12 1PZ 1.07115 13 4 C 1S 1.10056 14 1PX 1.00952 15 1PY 0.99311 16 1PZ 1.05070 17 5 C 1S 1.10056 18 1PX 1.00959 19 1PY 0.99306 20 1PZ 1.05071 21 6 C 1S 1.12397 22 1PX 0.98519 23 1PY 1.08813 24 1PZ 1.07115 25 7 H 1S 0.86255 26 8 H 1S 0.85615 27 9 H 1S 0.86534 28 10 H 1S 0.86250 29 11 H 1S 0.86250 30 12 H 1S 0.85079 31 13 H 1S 0.85080 32 14 H 1S 0.86255 33 15 H 1S 0.85615 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280331 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280313 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153904 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153910 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268437 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 0.862550 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856146 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862498 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850794 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 0.850798 0.000000 0.000000 0.000000 14 H 0.000000 0.862551 0.000000 0.000000 15 H 0.000000 0.000000 0.856152 0.000000 16 H 0.000000 0.000000 0.000000 0.865341 Mulliken charges: 1 1 C -0.280331 2 C -0.280313 3 C -0.268437 4 C -0.153904 5 C -0.153910 6 C -0.268437 7 H 0.137450 8 H 0.143854 9 H 0.134659 10 H 0.137502 11 H 0.137503 12 H 0.149206 13 H 0.149202 14 H 0.137449 15 H 0.143848 16 H 0.134659 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000967 2 C 0.000990 3 C 0.015424 4 C -0.016401 5 C -0.016407 6 C 0.015428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0001 Z= 0.1477 Tot= 0.5518 N-N= 1.440469929660D+02 E-N=-2.461439789563D+02 KE=-2.102708396476D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075206 2 O -0.952674 -0.971440 3 O -0.926217 -0.941259 4 O -0.805961 -0.818324 5 O -0.751840 -0.777569 6 O -0.656493 -0.680203 7 O -0.619261 -0.613089 8 O -0.588250 -0.586487 9 O -0.530473 -0.499587 10 O -0.512349 -0.489810 11 O -0.501745 -0.505149 12 O -0.462298 -0.453830 13 O -0.461042 -0.480580 14 O -0.440211 -0.447704 15 O -0.429246 -0.457711 16 O -0.327550 -0.360863 17 O -0.325329 -0.354730 18 V 0.017325 -0.260070 19 V 0.030666 -0.254566 20 V 0.098263 -0.218328 21 V 0.184946 -0.168042 22 V 0.193661 -0.188142 23 V 0.209705 -0.151707 24 V 0.210096 -0.237066 25 V 0.216296 -0.211582 26 V 0.218231 -0.178879 27 V 0.224919 -0.243715 28 V 0.229016 -0.244549 29 V 0.234959 -0.245850 30 V 0.238253 -0.189014 31 V 0.239729 -0.207080 32 V 0.244455 -0.201752 33 V 0.244617 -0.228605 34 V 0.249278 -0.209637 Total kinetic energy from orbitals=-2.102708396476D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C6H10|XLT15|06-Feb-2018|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,-1.3177700151,0.9 260873968,0.2353016861|C,-1.5526695032,-0.4354928483,0.224941036|C,0.1 475360025,-1.4531912871,-0.5136588444|C,1.1209801274,-0.9121186146,0.3 008293248|C,1.3609699791,0.4784038799,0.3111891429|C,0.6270160478,1.32 61393841,-0.4927487863|H,-1.7297876768,1.5674217344,-0.5337093466|H,-1 .5014491743,-1.0117133911,1.1408951057|H,-0.1484558602,-2.48911702,-0. 4146018228|H,1.5971930752,-1.5249654287,1.0656930124|H,2.0132233731,0. 8850397997,1.0835833619|H,0.2703089801,1.0195029235,-1.4710960723|H,-0 .0831924123,-1.0306772234,-1.4866481056|H,-2.1535310297,-0.8902748806, -0.5526171206|H,-1.0786949124,1.4381869384,1.1595377528|H,0.695072999, 2.3997966369,-0.3779433239||Version=EM64W-G09RevD.01|State=1-A|HF=0.11 28602|RMSD=3.709e-009|RMSF=1.215e-005|Dipole=-0.2050921,0.0357703,-0.0 61554|PG=C01 [X(C6H10)]||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 09:42:51 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3177700151,0.9260873968,0.2353016861 C,0,-1.5526695032,-0.4354928483,0.224941036 C,0,0.1475360025,-1.4531912871,-0.5136588444 C,0,1.1209801274,-0.9121186146,0.3008293248 C,0,1.3609699791,0.4784038799,0.3111891429 C,0,0.6270160478,1.3261393841,-0.4927487863 H,0,-1.7297876768,1.5674217344,-0.5337093466 H,0,-1.5014491743,-1.0117133911,1.1408951057 H,0,-0.1484558602,-2.48911702,-0.4146018228 H,0,1.5971930752,-1.5249654287,1.0656930124 H,0,2.0132233731,0.8850397997,1.0835833619 H,0,0.2703089801,1.0195029235,-1.4710960723 H,0,-0.0831924123,-1.0306772234,-1.4866481056 H,0,-2.1535310297,-0.8902748806,-0.5526171206 H,0,-1.0786949124,1.4381869384,1.1595377528 H,0,0.695072999,2.3997966369,-0.3779433239 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1148 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0828 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.3329 calculate D2E/DX2 analytically ! ! R5 R(1,15) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(2,3) 2.1147 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0833 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.3331 calculate D2E/DX2 analytically ! ! R9 R(2,14) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.0856 calculate D2E/DX2 analytically ! ! R13 R(4,5) 1.4111 calculate D2E/DX2 analytically ! ! R14 R(4,10) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3797 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.0819 calculate D2E/DX2 analytically ! ! R19 R(7,12) 2.2758 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.8871 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9068 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 98.6095 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 120.6456 calculate D2E/DX2 analytically ! ! A5 A(6,1,7) 89.6207 calculate D2E/DX2 analytically ! ! A6 A(6,1,15) 90.0769 calculate D2E/DX2 analytically ! ! A7 A(7,1,15) 114.1985 calculate D2E/DX2 analytically ! ! A8 A(12,1,15) 117.0565 calculate D2E/DX2 analytically ! ! A9 A(1,2,3) 109.8871 calculate D2E/DX2 analytically ! ! A10 A(1,2,8) 120.6477 calculate D2E/DX2 analytically ! ! A11 A(1,2,13) 98.6161 calculate D2E/DX2 analytically ! ! A12 A(1,2,14) 120.904 calculate D2E/DX2 analytically ! ! A13 A(3,2,8) 90.0755 calculate D2E/DX2 analytically ! ! A14 A(3,2,14) 89.611 calculate D2E/DX2 analytically ! ! A15 A(8,2,13) 117.0523 calculate D2E/DX2 analytically ! ! A16 A(8,2,14) 114.2039 calculate D2E/DX2 analytically ! ! A17 A(13,2,14) 73.474 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 99.9234 calculate D2E/DX2 analytically ! ! A19 A(2,3,9) 102.0553 calculate D2E/DX2 analytically ! ! A20 A(4,3,9) 120.9603 calculate D2E/DX2 analytically ! ! A21 A(4,3,13) 121.7635 calculate D2E/DX2 analytically ! ! A22 A(9,3,13) 113.3643 calculate D2E/DX2 analytically ! ! A23 A(3,4,5) 120.7136 calculate D2E/DX2 analytically ! ! A24 A(3,4,10) 120.141 calculate D2E/DX2 analytically ! ! A25 A(5,4,10) 118.3417 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 120.7108 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 118.3419 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 120.1425 calculate D2E/DX2 analytically ! ! A29 A(1,6,5) 99.9255 calculate D2E/DX2 analytically ! ! A30 A(1,6,16) 102.0662 calculate D2E/DX2 analytically ! ! A31 A(5,6,12) 121.7608 calculate D2E/DX2 analytically ! ! A32 A(5,6,16) 120.9598 calculate D2E/DX2 analytically ! ! A33 A(12,6,16) 113.3668 calculate D2E/DX2 analytically ! ! A34 A(6,12,7) 81.3478 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0065 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 102.4789 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -26.1638 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,14) -102.0055 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 102.0321 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -155.4955 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,13) 75.8619 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,14) 0.0201 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,3) 26.1746 calculate D2E/DX2 analytically ! ! D10 D(12,1,2,8) 128.647 calculate D2E/DX2 analytically ! ! D11 D(12,1,2,13) 0.0043 calculate D2E/DX2 analytically ! ! D12 D(12,1,2,14) -75.8374 calculate D2E/DX2 analytically ! ! D13 D(15,1,2,3) -102.4665 calculate D2E/DX2 analytically ! ! D14 D(15,1,2,8) 0.0059 calculate D2E/DX2 analytically ! ! D15 D(15,1,2,13) -128.6368 calculate D2E/DX2 analytically ! ! D16 D(15,1,2,14) 155.5215 calculate D2E/DX2 analytically ! ! D17 D(2,1,6,5) -52.0778 calculate D2E/DX2 analytically ! ! D18 D(2,1,6,16) -176.9297 calculate D2E/DX2 analytically ! ! D19 D(7,1,6,5) -175.0228 calculate D2E/DX2 analytically ! ! D20 D(7,1,6,16) 60.1253 calculate D2E/DX2 analytically ! ! D21 D(15,1,6,5) 70.7787 calculate D2E/DX2 analytically ! ! D22 D(15,1,6,16) -54.0732 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,4) 52.068 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,9) 176.9157 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -70.7902 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,9) 54.0575 calculate D2E/DX2 analytically ! ! D27 D(14,2,3,4) 175.0058 calculate D2E/DX2 analytically ! ! D28 D(14,2,3,9) -60.1465 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -59.637 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 109.9273 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,5) -170.2595 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,10) -0.6952 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,5) 33.4826 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,10) -156.9531 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0138 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 169.7547 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,6) -169.7344 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,11) 0.0065 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) 59.6191 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,12) -33.487 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,16) 170.2564 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) -109.9376 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) 156.9562 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,16) 0.6997 calculate D2E/DX2 analytically ! ! D45 D(5,6,12,7) 122.7411 calculate D2E/DX2 analytically ! ! D46 D(7,6,12,1) -22.6723 calculate D2E/DX2 analytically ! ! D47 D(16,6,12,7) -79.3528 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317770 0.926087 0.235302 2 6 0 -1.552670 -0.435493 0.224941 3 6 0 0.147536 -1.453191 -0.513659 4 6 0 1.120980 -0.912119 0.300829 5 6 0 1.360970 0.478404 0.311189 6 6 0 0.627016 1.326139 -0.492749 7 1 0 -1.729788 1.567422 -0.533709 8 1 0 -1.501449 -1.011713 1.140895 9 1 0 -0.148456 -2.489117 -0.414602 10 1 0 1.597193 -1.524965 1.065693 11 1 0 2.013223 0.885040 1.083583 12 1 0 0.270309 1.019503 -1.471096 13 1 0 -0.083192 -1.030677 -1.486648 14 1 0 -2.153531 -0.890275 -0.552617 15 1 0 -1.078695 1.438187 1.159538 16 1 0 0.695073 2.399797 -0.377943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381733 0.000000 3 C 2.892928 2.114696 0.000000 4 C 3.054635 2.716861 1.379762 0.000000 5 C 2.716952 3.054823 2.425666 1.411118 0.000000 6 C 2.114779 2.893001 2.820464 2.425606 1.379732 7 H 1.082796 2.149090 3.556522 3.869296 3.384168 8 H 2.146837 1.083340 2.377310 2.755497 3.332012 9 H 3.667873 2.568697 1.081927 2.147145 3.407539 10 H 3.897976 3.437361 2.144996 1.089668 2.153733 11 H 3.437555 3.898290 3.391061 2.153736 1.089670 12 H 2.332920 2.883887 2.654426 2.755816 2.158442 13 H 2.884133 2.333055 1.085570 2.158509 2.755930 14 H 2.149066 1.082801 2.369241 3.383973 3.869258 15 H 1.083335 2.146811 3.558553 3.331649 2.755512 16 H 2.568935 3.668062 3.894064 3.407479 2.147108 6 7 8 9 10 6 C 0.000000 7 H 2.369476 0.000000 8 H 3.558751 3.083566 0.000000 9 H 3.894053 4.355491 2.536313 0.000000 10 H 3.390986 4.815573 3.141762 2.483576 0.000000 11 H 2.144985 4.134176 3.994231 4.278125 2.445716 12 H 1.085555 2.275807 3.753327 3.688083 3.830175 13 H 2.654584 3.220169 2.985933 1.811240 3.095555 14 H 3.556335 2.494031 1.818775 2.568204 4.133968 15 H 2.377405 1.818711 2.486178 4.332087 3.993677 16 H 1.081920 2.568474 4.332434 4.961286 4.278044 11 12 13 14 15 11 H 0.000000 12 H 3.095516 0.000000 13 H 3.830277 2.080491 0.000000 14 H 4.815676 3.219605 2.275616 0.000000 15 H 3.141926 2.985857 3.753480 3.083583 0.000000 16 H 2.483560 1.811248 3.688235 4.355413 2.536690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456087 -0.691630 -0.254041 2 6 0 -1.456867 0.690102 -0.253929 3 6 0 0.378865 1.410430 0.509717 4 6 0 1.259766 0.706214 -0.285165 5 6 0 1.260656 -0.704904 -0.285057 6 6 0 0.380445 -1.410034 0.509727 7 1 0 -1.983496 -1.248160 0.510525 8 1 0 -1.293600 1.242509 -1.171434 9 1 0 0.264474 2.480768 0.400827 10 1 0 1.845534 1.223822 -1.044333 11 1 0 1.847161 -1.221893 -1.044078 12 1 0 0.064816 -1.040149 1.480290 13 1 0 0.063834 1.040342 1.480414 14 1 0 -1.984654 1.245870 0.510938 15 1 0 -1.292099 -1.243668 -1.171634 16 1 0 0.267360 -2.480517 0.400970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992068 3.8661594 2.4556747 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.751605097616 -1.306992029150 -0.480067079754 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.753079889691 1.304104363138 -0.479855983116 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.715951015760 2.665326541026 0.963224659928 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.380613643558 1.334551891291 -0.538884105969 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.382293995868 -1.332074971293 -0.538678795571 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.718936509409 -2.664577200275 0.963244370007 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.748263763284 -2.358680335602 0.964752918415 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.444549710449 2.348002435124 -2.213689510363 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.499782883895 4.687972135204 0.757453383350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.487554002746 2.312688580172 -1.973502512000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.490628608111 -2.309043703256 -1.973021083440 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 0.122485235048 -1.965596089179 2.797343225577 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.120629541879 1.965962101963 2.797576147320 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.750452077288 2.354353874234 0.965532578360 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.441713486427 -2.350191961789 -2.214067343949 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.505237702035 -4.687498605294 0.757723803582 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469929660 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860194828 A.U. after 2 cycles NFock= 1 Conv=0.96D-09 -V/T= 1.0054 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=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.03D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.18D-09 Max=3.73D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46104 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27702 0.50617 -0.11949 -0.12802 -0.40899 2 1PX 0.04589 -0.04495 -0.03284 0.05742 0.03680 3 1PY 0.06288 0.14403 0.08509 -0.08306 0.27848 4 1PZ 0.01255 -0.00511 -0.01091 0.06219 0.00323 5 2 C 1S 0.27703 0.50623 0.11918 -0.12791 0.40903 6 1PX 0.04597 -0.04476 0.03280 0.05733 -0.03712 7 1PY -0.06283 -0.14403 0.08522 0.08320 0.27842 8 1PZ 0.01255 -0.00512 0.01093 0.06220 -0.00317 9 3 C 1S 0.34936 -0.08918 0.47062 0.36866 -0.04139 10 1PX 0.04153 -0.11783 0.05606 -0.05854 -0.16477 11 1PY -0.09843 0.03975 0.01115 0.08492 0.02299 12 1PZ -0.05785 0.03544 -0.05759 0.12104 0.05066 13 4 C 1S 0.42078 -0.30390 0.28794 -0.26967 -0.18314 14 1PX -0.08913 -0.01592 -0.08322 -0.15000 -0.01593 15 1PY -0.06857 0.06947 0.20460 0.20385 -0.12115 16 1PZ 0.05901 -0.01161 0.06470 0.17739 -0.00874 17 5 C 1S 0.42079 -0.30407 -0.28776 -0.26961 0.18320 18 1PX -0.08923 -0.01577 0.08300 -0.14977 0.01613 19 1PY 0.06846 -0.06937 0.20472 -0.20405 -0.12109 20 1PZ 0.05900 -0.01164 -0.06471 0.17741 0.00868 21 6 C 1S 0.34937 -0.08947 -0.47054 0.36868 0.04127 22 1PX 0.04144 -0.11782 -0.05602 -0.05841 0.16475 23 1PY 0.09849 -0.03988 0.01111 -0.08498 0.02317 24 1PZ -0.05785 0.03548 0.05755 0.12104 -0.05068 25 7 H 1S 0.11318 0.21066 -0.07937 -0.01908 -0.28972 26 8 H 1S 0.11892 0.19667 0.08201 -0.05936 0.27197 27 9 H 1S 0.12145 -0.01622 0.22681 0.21651 0.00734 28 10 H 1S 0.13872 -0.12357 0.13523 -0.18309 -0.11906 29 11 H 1S 0.13872 -0.12365 -0.13515 -0.18305 0.11912 30 12 H 1S 0.16153 -0.00783 -0.17523 0.23629 -0.03398 31 13 H 1S 0.16152 -0.00773 0.17524 0.23629 0.03390 32 14 H 1S 0.11320 0.21071 0.07925 -0.01899 0.28972 33 15 H 1S 0.11892 0.19662 -0.08212 -0.05944 -0.27196 34 16 H 1S 0.12145 -0.01637 -0.22679 0.21652 -0.00738 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S 0.14376 -0.01034 -0.00303 -0.02074 0.02208 2 1PX -0.03180 0.00557 -0.20023 0.10996 0.11542 3 1PY -0.09367 0.09574 -0.04481 -0.19060 0.56148 4 1PZ -0.04971 0.13620 0.42617 -0.22204 -0.02980 5 2 C 1S -0.14376 -0.01032 -0.00303 -0.02073 0.02209 6 1PX 0.03187 0.00567 -0.20025 0.10971 0.11600 7 1PY -0.09360 -0.09574 0.04451 0.19077 -0.56135 8 1PZ 0.04971 0.13622 0.42622 -0.22203 -0.02984 9 3 C 1S 0.23981 -0.06009 -0.00923 -0.00423 0.02880 10 1PX -0.14993 -0.01524 -0.08311 -0.24086 -0.00967 11 1PY 0.11911 -0.34623 0.09862 0.04809 0.04884 12 1PZ 0.25306 0.15538 0.15884 0.30690 0.14785 13 4 C 1S -0.28061 -0.00139 0.02508 -0.01989 -0.01975 14 1PX -0.07032 -0.13005 0.20764 0.18671 0.14014 15 1PY -0.16667 -0.29730 -0.03792 -0.28599 0.05544 16 1PZ 0.11743 0.23171 -0.13227 -0.16012 -0.07076 17 5 C 1S 0.28062 -0.00137 0.02504 -0.01989 -0.01979 18 1PX 0.07059 -0.13042 0.20760 0.18635 0.14035 19 1PY -0.16660 0.29716 0.03818 0.28620 -0.05528 20 1PZ -0.11740 0.23165 -0.13226 -0.16010 -0.07092 21 6 C 1S -0.23980 -0.06011 -0.00921 -0.00420 0.02874 22 1PX 0.14984 -0.01566 -0.08305 -0.24086 -0.00973 23 1PY 0.11923 0.34625 -0.09874 -0.04827 -0.04923 24 1PZ -0.25302 0.15532 0.15884 0.30688 0.14775 25 7 H 1S 0.07767 0.02110 0.28216 -0.07460 -0.25523 26 8 H 1S -0.12471 -0.11910 -0.24211 0.19871 -0.17014 27 9 H 1S 0.18743 -0.26313 0.05766 0.03529 0.03374 28 10 H 1S -0.25961 -0.24395 0.13827 0.04725 0.10218 29 11 H 1S 0.25963 -0.24393 0.13824 0.04722 0.10230 30 12 H 1S -0.24392 0.14804 0.10465 0.23690 0.10516 31 13 H 1S 0.24394 0.14804 0.10464 0.23687 0.10532 32 14 H 1S -0.07762 0.02115 0.28219 -0.07459 -0.25516 33 15 H 1S 0.12471 -0.11909 -0.24209 0.19870 -0.17008 34 16 H 1S -0.18741 -0.26315 0.05771 0.03526 0.03402 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46104 -0.44021 -0.42925 1 1 C 1S 0.02237 0.01001 0.00114 0.00356 0.00032 2 1PX -0.00020 -0.30394 0.11735 -0.16856 -0.15849 3 1PY -0.00329 -0.03427 -0.00196 0.10858 -0.00109 4 1PZ 0.04547 -0.18784 -0.27090 -0.04919 0.37587 5 2 C 1S -0.02237 0.01005 -0.00102 0.00357 -0.00033 6 1PX 0.00035 -0.30250 -0.12095 -0.16835 0.15862 7 1PY -0.00379 0.03401 -0.00169 -0.10876 -0.00085 8 1PZ -0.04538 -0.19126 0.26860 -0.04944 -0.37578 9 3 C 1S -0.05073 -0.00673 -0.05272 0.00572 -0.01050 10 1PX -0.08786 0.31364 -0.11185 0.07403 -0.10599 11 1PY 0.48464 -0.04607 -0.01183 0.32993 -0.05709 12 1PZ -0.11760 0.22445 0.29617 -0.03722 0.23671 13 4 C 1S -0.06367 0.02268 0.06571 0.04699 0.02025 14 1PX 0.14279 0.28305 0.25284 0.04277 0.14699 15 1PY 0.00416 0.18496 0.02673 -0.38699 -0.00519 16 1PZ -0.20146 0.27728 -0.20507 0.19841 -0.13773 17 5 C 1S 0.06364 0.02348 -0.06545 0.04695 -0.02030 18 1PX -0.14280 0.28617 -0.24951 0.04206 -0.14726 19 1PY 0.00397 -0.18487 0.02408 0.38708 -0.00558 20 1PZ 0.20129 0.27497 0.20830 0.19854 0.13733 21 6 C 1S 0.05075 -0.00733 0.05263 0.00575 0.01052 22 1PX 0.08721 0.31224 0.11570 0.07453 0.10586 23 1PY 0.48471 0.04670 -0.01108 -0.32988 -0.05670 24 1PZ 0.11760 0.22800 -0.29341 -0.03746 -0.23673 25 7 H 1S 0.03485 0.02631 -0.20524 -0.00876 0.28240 26 8 H 1S 0.02433 0.09298 -0.19917 -0.03122 0.27945 27 9 H 1S 0.34736 -0.08464 -0.05439 0.26965 -0.06266 28 10 H 1S 0.12702 0.05291 0.27298 -0.22235 0.16194 29 11 H 1S -0.12694 0.05608 -0.27226 -0.22258 -0.16178 30 12 H 1S 0.18669 0.09247 -0.19995 -0.15859 -0.18440 31 13 H 1S -0.18665 0.09008 0.20108 -0.15838 0.18455 32 14 H 1S -0.03505 0.02368 0.20555 -0.00895 -0.28243 33 15 H 1S -0.02455 0.09040 0.20031 -0.03140 -0.27951 34 16 H 1S -0.34732 -0.08534 0.05328 0.26971 0.06245 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03067 0.09826 1 1 C 1S 0.02571 0.07509 0.04539 -0.07013 0.05850 2 1PX -0.21681 0.47784 0.21425 -0.48710 0.34849 3 1PY -0.02304 -0.09973 -0.04206 0.07005 -0.05616 4 1PZ -0.10855 0.18611 0.09092 -0.19703 0.14651 5 2 C 1S -0.02538 0.07517 0.04534 0.07013 -0.05848 6 1PX 0.21911 0.47675 0.21397 0.48717 -0.34847 7 1PY -0.02236 0.10032 0.04225 0.07055 -0.05651 8 1PZ 0.10938 0.18546 0.09080 0.19699 -0.14646 9 3 C 1S 0.05743 -0.04461 -0.08129 -0.01822 0.04927 10 1PX -0.46787 0.03628 0.47978 -0.03012 -0.34794 11 1PY -0.16030 0.03863 0.14502 0.00643 -0.09846 12 1PZ -0.26436 -0.04185 0.28352 -0.02145 -0.17984 13 4 C 1S 0.00051 0.00637 -0.00425 0.01677 0.05368 14 1PX -0.20577 0.34234 -0.22898 0.34362 0.30371 15 1PY -0.03539 0.02216 -0.04752 0.00950 0.00308 16 1PZ -0.25341 0.29718 -0.20907 0.29242 0.29848 17 5 C 1S -0.00047 0.00638 -0.00425 -0.01679 -0.05369 18 1PX 0.20740 0.34129 -0.22884 -0.34368 -0.30367 19 1PY -0.03518 -0.02153 0.04719 0.00907 0.00268 20 1PZ 0.25484 0.29608 -0.20897 -0.29258 -0.29854 21 6 C 1S -0.05766 -0.04432 -0.08132 0.01820 -0.04926 22 1PX 0.46817 0.03417 0.47988 0.03037 0.34803 23 1PY -0.15992 -0.03786 -0.14443 0.00641 -0.09801 24 1PZ 0.26428 -0.04316 0.28363 0.02159 0.17990 25 7 H 1S 0.05222 0.00999 0.04853 0.04311 0.00075 26 8 H 1S -0.07563 0.02372 0.04276 -0.03129 0.00197 27 9 H 1S -0.04131 0.00880 0.00708 -0.00187 0.02130 28 10 H 1S 0.05374 -0.00674 -0.03357 -0.01100 -0.00101 29 11 H 1S -0.05376 -0.00656 -0.03355 0.01096 0.00099 30 12 H 1S -0.00686 -0.09706 0.01202 0.07276 0.01735 31 13 H 1S 0.00640 -0.09704 0.01206 -0.07275 -0.01735 32 14 H 1S -0.05216 0.01018 0.04856 -0.04304 -0.00081 33 15 H 1S 0.07572 0.02329 0.04272 0.03129 -0.00195 34 16 H 1S 0.04136 0.00863 0.00709 0.00184 -0.02129 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21630 1 1 C 1S 0.01087 0.00309 0.20531 -0.02362 -0.01613 2 1PX 0.00024 0.01142 0.06673 0.17265 -0.00049 3 1PY 0.02358 -0.00184 0.62735 0.02534 0.01622 4 1PZ 0.00049 -0.00453 0.02865 -0.39911 0.04760 5 2 C 1S -0.01087 0.00308 -0.20494 -0.02616 -0.01623 6 1PX -0.00026 0.01143 -0.06959 0.17170 -0.00040 7 1PY 0.02358 0.00188 0.62759 -0.01724 -0.01616 8 1PZ -0.00049 -0.00453 -0.02355 -0.39951 0.04755 9 3 C 1S -0.03953 -0.14402 0.02933 -0.01845 -0.14551 10 1PX -0.13016 -0.22023 0.00113 -0.00920 -0.10979 11 1PY 0.22583 0.08913 0.00168 0.03988 0.40405 12 1PZ 0.02699 0.31200 0.00561 -0.01824 -0.07980 13 4 C 1S -0.14345 0.07217 0.00608 0.02411 0.24230 14 1PX -0.05747 -0.29670 -0.00657 -0.00120 -0.07249 15 1PY 0.56921 0.06211 -0.03714 0.01693 0.15060 16 1PZ 0.04732 0.29525 -0.00638 0.00453 0.06981 17 5 C 1S 0.14345 0.07205 -0.00640 0.02393 0.24169 18 1PX 0.05679 -0.29663 0.00665 -0.00110 -0.07214 19 1PY 0.56927 -0.06237 -0.03690 -0.01744 -0.15079 20 1PZ -0.04742 0.29513 0.00631 0.00459 0.06968 21 6 C 1S 0.03953 -0.14394 -0.02906 -0.01876 -0.14516 22 1PX 0.12993 -0.22009 -0.00101 -0.00914 -0.10909 23 1PY 0.22594 -0.08930 0.00220 -0.03984 -0.40402 24 1PZ -0.02704 0.31188 -0.00538 -0.01828 -0.07994 25 7 H 1S 0.00909 0.00538 0.16287 0.41342 -0.02790 26 8 H 1S -0.00330 -0.00746 -0.16447 -0.36683 0.06320 27 9 H 1S -0.24694 0.04560 -0.02641 -0.02833 -0.29824 28 10 H 1S -0.11076 0.31074 0.01462 -0.02065 -0.16618 29 11 H 1S 0.11073 0.31079 -0.01437 -0.02078 -0.16593 30 12 H 1S -0.07515 -0.20592 0.01926 0.03861 0.28597 31 13 H 1S 0.07520 -0.20595 -0.01978 0.03843 0.28605 32 14 H 1S -0.00908 0.00537 -0.16807 0.41136 -0.02783 33 15 H 1S 0.00328 -0.00746 0.16898 -0.36473 0.06319 34 16 H 1S 0.24690 0.04558 0.02676 -0.02800 -0.29835 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.00712 0.08885 0.09904 -0.47070 0.02678 2 1PX 0.01919 -0.03851 -0.02245 0.13207 0.00496 3 1PY -0.00767 0.02376 -0.06794 -0.03111 0.04027 4 1PZ 0.00277 0.01454 -0.01957 -0.06238 -0.02913 5 2 C 1S 0.00715 -0.08893 0.09932 0.47089 -0.02675 6 1PX -0.01918 0.03847 -0.02257 -0.13202 -0.00499 7 1PY -0.00768 0.02375 0.06786 -0.03113 0.04027 8 1PZ -0.00276 -0.01449 -0.01955 0.06242 0.02912 9 3 C 1S 0.21329 -0.16705 0.39964 0.00812 -0.18658 10 1PX 0.23187 0.01923 -0.04594 0.01076 0.05103 11 1PY -0.03833 0.11563 0.14271 0.01534 -0.36975 12 1PZ -0.34150 -0.15117 0.14484 0.01114 0.00794 13 4 C 1S -0.35203 0.34028 -0.00599 0.07376 -0.15122 14 1PX 0.24860 0.13160 0.05839 0.04245 0.07849 15 1PY -0.03106 -0.05524 -0.03323 0.00478 0.28463 16 1PZ -0.17390 -0.15561 -0.08066 -0.07029 -0.10176 17 5 C 1S 0.35223 -0.34047 -0.00661 -0.07371 0.15158 18 1PX -0.24874 -0.13153 0.05826 -0.04253 -0.07878 19 1PY -0.03143 -0.05529 0.03316 0.00468 0.28428 20 1PZ 0.17402 0.15564 -0.08045 0.07036 0.10155 21 6 C 1S -0.21331 0.16675 0.39975 -0.00852 0.18661 22 1PX -0.23206 -0.01925 -0.04571 -0.01073 -0.05076 23 1PY -0.03905 0.11608 -0.14249 0.01542 -0.36978 24 1PZ 0.34148 0.15102 0.14483 -0.01127 -0.00760 25 7 H 1S 0.00308 -0.07159 -0.07814 0.40768 0.02324 26 8 H 1S -0.00441 0.03597 -0.10356 -0.25301 0.01881 27 9 H 1S -0.14874 -0.00109 -0.38444 0.00003 0.43425 28 10 H 1S 0.04814 -0.39974 -0.05206 -0.11414 -0.11052 29 11 H 1S -0.04815 0.39993 -0.05149 0.11415 0.11005 30 12 H 1S -0.20148 -0.31400 -0.32133 -0.00284 -0.02483 31 13 H 1S 0.20161 0.31415 -0.32119 0.00318 0.02456 32 14 H 1S -0.00311 0.07162 -0.07832 -0.40788 -0.02325 33 15 H 1S 0.00439 -0.03585 -0.10339 0.25285 -0.01885 34 16 H 1S 0.14829 0.00170 -0.38432 0.00032 -0.43424 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.04502 0.10434 -0.36035 0.06484 2 1PX 0.00376 0.16450 0.05068 0.01038 3 1PY 0.03318 0.00805 0.27293 -0.01623 4 1PZ 0.00743 -0.45068 0.05174 0.00107 5 2 C 1S -0.04497 -0.11106 -0.35807 -0.06468 6 1PX 0.00377 -0.16347 0.05391 -0.01038 7 1PY -0.03312 0.00267 -0.27295 -0.01611 8 1PZ 0.00747 0.45158 0.04324 -0.00112 9 3 C 1S 0.09226 -0.00023 0.10182 0.31160 10 1PX 0.12651 -0.00510 -0.04611 -0.02333 11 1PY 0.14308 0.02427 -0.01148 -0.08959 12 1PZ -0.22874 -0.00991 0.05700 0.17354 13 4 C 1S -0.29827 0.01280 0.01745 0.06272 14 1PX -0.06791 -0.00994 0.03867 0.19789 15 1PY -0.24335 -0.02356 0.01516 0.05215 16 1PZ 0.12822 0.01374 -0.02885 -0.26129 17 5 C 1S -0.29816 -0.01246 0.01759 -0.06273 18 1PX -0.06822 0.01070 0.03836 -0.19805 19 1PY 0.24357 -0.02384 -0.01468 0.05196 20 1PZ 0.12821 -0.01428 -0.02840 0.26133 21 6 C 1S 0.09254 0.00216 0.10158 -0.31178 22 1PX 0.12671 0.00419 -0.04621 0.02350 23 1PY -0.14334 0.02446 0.01099 -0.08966 24 1PZ -0.22875 0.01097 0.05671 -0.17365 25 7 H 1S 0.04081 0.27410 0.32903 -0.05596 26 8 H 1S 0.04552 0.42983 0.37015 0.05660 27 9 H 1S -0.19890 -0.02495 -0.06152 -0.10418 28 10 H 1S 0.39638 0.01047 -0.05147 -0.28370 29 11 H 1S 0.39644 -0.01145 -0.05104 0.28378 30 12 H 1S 0.17200 -0.01719 -0.12802 0.38449 31 13 H 1S 0.17203 0.01478 -0.12853 -0.38425 32 14 H 1S 0.04071 -0.26789 0.33384 0.05583 33 15 H 1S 0.04554 -0.42284 0.37829 -0.05679 34 16 H 1S -0.19941 0.02376 -0.06184 0.10423 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX -0.01106 1.02284 3 1PY -0.05838 0.00965 1.02276 4 1PZ -0.00606 -0.03902 0.00812 1.11573 5 2 C 1S 0.30559 0.07369 0.49436 0.03034 1.11900 6 1PX 0.07428 0.66165 -0.05110 0.22474 -0.01116 7 1PY -0.49429 0.05250 -0.64641 0.02013 0.05837 8 1PZ 0.03026 0.22468 -0.02004 0.19352 -0.00607 9 3 C 1S -0.00427 -0.03244 0.00091 -0.01398 0.01374 10 1PX -0.00869 0.00863 0.02249 0.00303 -0.10899 11 1PY 0.00408 0.00736 0.01020 0.00281 -0.04833 12 1PZ -0.01254 -0.01816 0.01453 -0.00979 -0.06667 13 4 C 1S -0.00625 -0.01331 0.00012 -0.00549 -0.00181 14 1PX 0.03935 0.21620 -0.02922 0.08631 0.02101 15 1PY 0.00582 0.02336 -0.00579 0.01116 0.00430 16 1PZ 0.02949 0.17253 -0.02454 0.06741 0.02366 17 5 C 1S -0.00181 -0.00221 0.00068 0.00571 -0.00624 18 1PX 0.02102 -0.00767 -0.02388 0.00273 0.03933 19 1PY -0.00427 -0.00049 0.00597 -0.00784 -0.00577 20 1PZ 0.02366 -0.01320 -0.02096 0.00324 0.02949 21 6 C 1S 0.01375 0.13454 -0.01937 0.04807 -0.00427 22 1PX -0.10904 -0.39989 0.08561 -0.17388 -0.00868 23 1PY 0.04820 0.14885 -0.01722 0.05789 -0.00409 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0.30680 16 1PZ -0.01324 0.02095 0.00324 0.25178 0.62769 17 5 C 1S -0.01329 -0.00013 -0.00548 -0.00277 -0.00242 18 1PX 0.21616 0.02943 0.08626 -0.00708 0.00221 19 1PY -0.02307 -0.00577 -0.01104 -0.00749 -0.02566 20 1PZ 0.17254 0.02472 0.06739 -0.01580 -0.02079 21 6 C 1S -0.03245 -0.00093 -0.01398 -0.03375 0.04139 22 1PX 0.00868 -0.02250 0.00304 0.04140 -0.22932 23 1PY -0.00738 0.01016 -0.00281 -0.02943 0.07211 24 1PZ -0.01816 -0.01456 -0.00979 0.01850 -0.12795 25 7 H 1S -0.01904 0.01500 -0.01897 0.00897 -0.03440 26 8 H 1S 0.14408 0.39665 -0.69510 0.00666 -0.01388 27 9 H 1S -0.00255 0.00106 -0.00024 0.55286 -0.07332 28 10 H 1S 0.02532 0.00144 0.00861 -0.01270 -0.01419 29 11 H 1S 0.00329 0.00007 0.00160 0.03982 0.05912 30 12 H 1S -0.05383 -0.00737 -0.01924 0.00453 -0.00086 31 13 H 1S 0.02222 -0.00134 0.01233 0.55216 -0.24642 32 14 H 1S -0.38404 0.39835 0.59522 -0.00043 -0.02491 33 15 H 1S -0.01685 0.01201 0.00264 0.00882 -0.03339 34 16 H 1S -0.00542 -0.01367 -0.00214 0.01343 -0.01322 11 12 13 14 15 11 1PY 1.08813 12 1PZ -0.04795 1.07115 13 4 C 1S -0.25592 -0.27041 1.10056 14 1PX 0.34432 0.51664 0.05275 1.00952 15 1PY -0.06612 -0.18048 0.02902 0.02694 0.99311 16 1PZ -0.12736 0.07667 -0.03462 -0.00521 -0.02304 17 5 C 1S 0.01311 -0.00891 0.28490 0.01690 -0.48754 18 1PX 0.01874 -0.01477 0.01628 0.36982 -0.01295 19 1PY 0.01552 0.00069 0.48758 0.01424 -0.64805 20 1PZ 0.00111 -0.01487 0.03085 0.24248 -0.01630 21 6 C 1S 0.02949 0.01850 -0.00276 -0.00710 0.00747 22 1PX -0.07241 -0.12791 -0.00240 0.00220 0.02565 23 1PY 0.02697 0.04449 -0.01311 -0.01878 0.01552 24 1PZ -0.04467 -0.11505 -0.00890 -0.01476 -0.00069 25 7 H 1S -0.01420 -0.02079 0.00204 -0.00866 -0.00212 26 8 H 1S -0.00272 -0.01079 0.00072 0.02824 0.00431 27 9 H 1S 0.80668 -0.10566 -0.01343 0.01604 -0.00251 28 10 H 1S 0.00701 0.02012 0.56720 0.42521 0.38029 29 11 H 1S -0.02664 -0.02002 -0.01954 -0.00767 0.01994 30 12 H 1S -0.01641 0.00242 -0.01653 -0.03884 0.01706 31 13 H 1S -0.30660 0.70781 0.00167 0.02994 -0.00605 32 14 H 1S -0.00042 -0.01252 0.00801 0.03161 0.00797 33 15 H 1S -0.01343 -0.01840 0.00161 -0.00248 0.00098 34 16 H 1S -0.00997 -0.00218 0.04892 0.00313 -0.06705 16 17 18 19 20 16 1PZ 1.05070 17 5 C 1S 0.03093 1.10056 18 1PX 0.24240 0.05281 1.00959 19 1PY 0.01674 -0.02896 -0.02691 0.99306 20 1PZ 0.31145 -0.03460 -0.00525 0.02304 1.05071 21 6 C 1S -0.01580 0.29854 -0.36398 -0.23903 0.25175 22 1PX -0.02080 0.33389 0.19676 -0.30643 0.62761 23 1PY -0.00115 0.25627 -0.34396 -0.06685 0.12805 24 1PZ -0.01488 -0.27037 0.51650 0.18108 0.07685 25 7 H 1S -0.00720 0.00802 0.03161 -0.00793 0.03353 26 8 H 1S 0.02078 0.00161 -0.00247 -0.00099 -0.00104 27 9 H 1S -0.00266 0.04892 0.00304 0.06705 0.00970 28 10 H 1S -0.56420 -0.01954 -0.00765 -0.01995 -0.01000 29 11 H 1S -0.01000 0.56720 0.42574 -0.37984 -0.56411 30 12 H 1S -0.03440 0.00168 0.02993 0.00608 0.00070 31 13 H 1S 0.00069 -0.01653 -0.03881 -0.01711 -0.03440 32 14 H 1S 0.03352 0.00203 -0.00865 0.00211 -0.00719 33 15 H 1S -0.00104 0.00072 0.02823 -0.00427 0.02078 34 16 H 1S 0.00972 -0.01343 0.01603 0.00252 -0.00266 21 22 23 24 25 21 6 C 1S 1.12397 22 1PX -0.03119 0.98519 23 1PY -0.03051 -0.00299 1.08813 24 1PZ 0.03544 -0.02441 0.04792 1.07115 25 7 H 1S -0.00044 -0.02488 0.00038 -0.01252 0.86255 26 8 H 1S 0.00882 -0.03342 0.01340 -0.01842 0.07692 27 9 H 1S 0.01343 -0.01322 0.00995 -0.00217 -0.00197 28 10 H 1S 0.03981 0.05911 0.02670 -0.02000 0.00247 29 11 H 1S -0.01269 -0.01419 -0.00702 0.02011 0.00014 30 12 H 1S 0.55216 -0.24691 0.30641 0.70772 0.00607 31 13 H 1S 0.00452 -0.00087 0.01640 0.00241 0.00585 32 14 H 1S 0.00897 -0.03440 0.01415 -0.02079 -0.02605 33 15 H 1S 0.00666 -0.01388 0.00270 -0.01079 -0.01057 34 16 H 1S 0.55287 -0.07235 -0.80678 -0.10556 0.00681 26 27 28 29 30 26 8 H 1S 0.85615 27 9 H 1S 0.00619 0.86534 28 10 H 1S 0.00670 -0.01991 0.86250 29 11 H 1S 0.00308 -0.01274 -0.01510 0.86250 30 12 H 1S 0.00253 0.00060 0.00759 0.07759 0.85079 31 13 H 1S 0.00106 -0.00634 0.07758 0.00759 0.04883 32 14 H 1S -0.01059 0.00681 0.00015 0.00247 0.00585 33 15 H 1S -0.02617 -0.00233 0.00308 0.00669 0.00105 34 16 H 1S -0.00233 0.00219 -0.01274 -0.01991 -0.00634 31 32 33 34 31 13 H 1S 0.85080 32 14 H 1S 0.00608 0.86255 33 15 H 1S 0.00253 0.07693 0.85615 34 16 H 1S 0.00060 -0.00197 0.00619 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX 0.00000 1.02284 3 1PY 0.00000 0.00000 1.02276 4 1PZ 0.00000 0.00000 0.00000 1.11573 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11900 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 1.02285 7 1PY 0.00000 1.02275 8 1PZ 0.00000 0.00000 1.11571 9 3 C 1S 0.00000 0.00000 0.00000 1.12397 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98518 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 1.08813 12 1PZ 0.00000 1.07115 13 4 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00952 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99311 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 1.05070 17 5 C 1S 0.00000 1.10056 18 1PX 0.00000 0.00000 1.00959 19 1PY 0.00000 0.00000 0.00000 0.99306 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 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 1.12397 22 1PX 0.00000 0.98519 23 1PY 0.00000 0.00000 1.08813 24 1PZ 0.00000 0.00000 0.00000 1.07115 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 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 0.85615 27 9 H 1S 0.00000 0.86534 28 10 H 1S 0.00000 0.00000 0.86250 29 11 H 1S 0.00000 0.00000 0.00000 0.86250 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 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 0.85080 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02284 3 1PY 1.02276 4 1PZ 1.11573 5 2 C 1S 1.11900 6 1PX 1.02285 7 1PY 1.02275 8 1PZ 1.11571 9 3 C 1S 1.12397 10 1PX 0.98518 11 1PY 1.08813 12 1PZ 1.07115 13 4 C 1S 1.10056 14 1PX 1.00952 15 1PY 0.99311 16 1PZ 1.05070 17 5 C 1S 1.10056 18 1PX 1.00959 19 1PY 0.99306 20 1PZ 1.05071 21 6 C 1S 1.12397 22 1PX 0.98519 23 1PY 1.08813 24 1PZ 1.07115 25 7 H 1S 0.86255 26 8 H 1S 0.85615 27 9 H 1S 0.86534 28 10 H 1S 0.86250 29 11 H 1S 0.86250 30 12 H 1S 0.85079 31 13 H 1S 0.85080 32 14 H 1S 0.86255 33 15 H 1S 0.85615 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280331 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280313 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153904 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153910 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268437 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 0.862550 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856146 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862498 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850794 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 0.850798 0.000000 0.000000 0.000000 14 H 0.000000 0.862551 0.000000 0.000000 15 H 0.000000 0.000000 0.856152 0.000000 16 H 0.000000 0.000000 0.000000 0.865341 Mulliken charges: 1 1 C -0.280331 2 C -0.280313 3 C -0.268437 4 C -0.153904 5 C -0.153910 6 C -0.268437 7 H 0.137450 8 H 0.143854 9 H 0.134659 10 H 0.137502 11 H 0.137503 12 H 0.149206 13 H 0.149202 14 H 0.137449 15 H 0.143848 16 H 0.134659 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000967 2 C 0.000990 3 C 0.015424 4 C -0.016401 5 C -0.016407 6 C 0.015428 APT charges: 1 1 C -0.303756 2 C -0.303738 3 C -0.219723 4 C -0.194389 5 C -0.194356 6 C -0.219737 7 H 0.150706 8 H 0.135698 9 H 0.154917 10 H 0.154268 11 H 0.154279 12 H 0.122221 13 H 0.122235 14 H 0.150696 15 H 0.135683 16 H 0.154924 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017368 2 C -0.017345 3 C 0.057428 4 C -0.040121 5 C -0.040078 6 C 0.057408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0001 Z= 0.1477 Tot= 0.5518 N-N= 1.440469929660D+02 E-N=-2.461439789558D+02 KE=-2.102708396498D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075206 2 O -0.952674 -0.971440 3 O -0.926217 -0.941259 4 O -0.805961 -0.818324 5 O -0.751840 -0.777569 6 O -0.656493 -0.680203 7 O -0.619261 -0.613089 8 O -0.588250 -0.586487 9 O -0.530473 -0.499587 10 O -0.512349 -0.489810 11 O -0.501745 -0.505149 12 O -0.462298 -0.453830 13 O -0.461042 -0.480580 14 O -0.440211 -0.447704 15 O -0.429246 -0.457711 16 O -0.327550 -0.360863 17 O -0.325329 -0.354730 18 V 0.017325 -0.260070 19 V 0.030666 -0.254566 20 V 0.098263 -0.218328 21 V 0.184946 -0.168042 22 V 0.193661 -0.188142 23 V 0.209705 -0.151707 24 V 0.210096 -0.237066 25 V 0.216296 -0.211582 26 V 0.218231 -0.178879 27 V 0.224919 -0.243715 28 V 0.229016 -0.244549 29 V 0.234959 -0.245850 30 V 0.238253 -0.189014 31 V 0.239729 -0.207080 32 V 0.244455 -0.201752 33 V 0.244617 -0.228605 34 V 0.249278 -0.209637 Total kinetic energy from orbitals=-2.102708396498D+01 Exact polarizability: 62.761 -0.004 67.154 -6.715 -0.004 33.560 Approx polarizability: 52.478 -0.006 60.147 -7.643 -0.004 24.972 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 --- -948.7261 -2.3652 -1.0766 -0.2885 -0.0062 2.0507 Low frequencies --- 3.0372 145.0192 200.5288 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5129199 4.9021415 3.6311115 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 -- -948.7261 145.0192 200.5288 Red. masses -- 6.8320 2.0453 4.7281 Frc consts -- 3.6231 0.0253 0.1120 IR Inten -- 15.7251 0.5774 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.02 0.21 0.09 3 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 4 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 5 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 6 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 7 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 8 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 9 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 10 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 11 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 12 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 13 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 14 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 15 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 16 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 4 5 6 A A A Frequencies -- 272.2949 355.0700 406.8408 Red. masses -- 2.6567 2.7482 2.0295 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4117 0.6350 1.2570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 0.02 2 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 3 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 4 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 5 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 6 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 7 1 -0.03 0.01 0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 8 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 9 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 10 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 11 1 0.33 0.04 0.21 -0.19 0.11 -0.10 -0.39 0.01 -0.36 12 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 0.28 0.02 0.13 13 1 -0.13 0.22 -0.14 0.02 0.47 0.07 -0.29 0.02 -0.13 14 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 15 1 -0.20 0.00 0.06 0.09 0.01 -0.01 0.18 0.06 0.01 16 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 7 8 9 A A A Frequencies -- 467.3877 592.4187 662.0030 Red. masses -- 3.6316 2.3567 1.0869 Frc consts -- 0.4674 0.4873 0.2807 IR Inten -- 3.5559 3.2339 5.9987 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 2 6 -0.27 0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 3 6 0.09 -0.02 0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 4 6 -0.08 -0.04 -0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 5 6 0.08 -0.04 0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 6 6 -0.09 -0.02 -0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 7 1 0.30 0.06 0.14 0.00 0.00 0.01 0.41 0.08 0.29 8 1 -0.29 0.05 -0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 9 1 0.09 -0.02 0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 10 1 -0.25 -0.07 -0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 11 1 0.25 -0.07 0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 12 1 -0.01 -0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 13 1 0.01 -0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 14 1 -0.30 0.06 -0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 15 1 0.29 0.05 0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 16 1 -0.09 -0.02 -0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 10 11 12 A A A Frequencies -- 712.9350 796.7763 863.1607 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7640 0.0022 9.0572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 2 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 3 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 4 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 5 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 6 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 7 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 8 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 9 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 10 1 -0.28 -0.02 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 11 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 12 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 13 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 14 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 15 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 16 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9410 924.2046 927.0227 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9298 26.7541 0.8800 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 2 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.01 0.00 0.05 3 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 4 6 0.01 0.04 0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 5 6 0.01 -0.04 0.04 0.04 0.02 0.04 -0.01 0.00 0.01 6 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 7 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 8 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 9 1 -0.32 -0.02 0.06 0.45 0.03 0.03 0.01 0.00 -0.02 10 1 -0.20 -0.06 -0.19 -0.33 -0.02 -0.27 0.00 -0.02 -0.03 11 1 -0.20 0.06 -0.19 -0.33 0.02 -0.27 0.00 -0.02 0.03 12 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 13 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 14 1 0.21 0.03 0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 15 1 0.23 0.01 0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 16 1 -0.32 0.02 0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 16 17 18 A A A Frequencies -- 954.7045 973.5282 1035.6206 Red. masses -- 1.3242 1.4212 1.1319 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4596 2.0777 0.7658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 2 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 3 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 4 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 5 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 6 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 7 1 -0.21 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 8 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 9 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 10 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 0.03 -0.07 0.00 11 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 12 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 13 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 14 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 15 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 16 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.19 0.08 -0.27 19 20 21 A A A Frequencies -- 1047.8511 1092.2899 1092.6714 Red. masses -- 1.4825 1.2135 1.3313 Frc consts -- 0.9590 0.8531 0.9365 IR Inten -- 10.1456 111.2320 2.1977 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.05 -0.01 0.02 -0.08 0.01 -0.02 2 6 -0.03 0.00 -0.01 0.04 0.01 0.02 0.09 0.01 0.02 3 6 -0.01 0.10 -0.04 0.06 0.02 0.05 0.06 0.03 0.04 4 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 -0.02 -0.01 5 6 0.01 -0.06 -0.07 0.00 -0.01 -0.02 0.01 -0.02 0.00 6 6 0.01 0.10 0.04 0.06 -0.02 0.05 -0.06 0.03 -0.03 7 1 -0.13 0.02 -0.08 -0.32 0.08 -0.16 0.25 -0.09 0.13 8 1 0.20 0.04 0.05 -0.35 -0.08 -0.10 -0.36 -0.01 -0.07 9 1 -0.39 0.05 0.28 -0.24 -0.04 -0.15 -0.33 -0.03 -0.10 10 1 -0.04 -0.20 -0.06 0.00 0.06 0.01 0.00 -0.07 -0.04 11 1 0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 -0.08 0.04 12 1 -0.15 -0.31 0.10 -0.34 0.06 -0.12 0.31 -0.13 0.14 13 1 0.15 -0.31 -0.10 -0.32 -0.05 -0.11 -0.34 -0.14 -0.15 14 1 0.13 0.02 0.08 -0.29 -0.07 -0.15 -0.28 -0.09 -0.14 15 1 -0.20 0.04 -0.05 -0.38 0.08 -0.11 0.33 -0.01 0.06 16 1 0.39 0.05 -0.28 -0.27 0.04 -0.15 0.31 -0.03 0.09 22 23 24 A A A Frequencies -- 1132.4164 1176.4494 1247.8546 Red. masses -- 1.4926 1.2990 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3239 3.2346 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 4 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 5 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 6 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 7 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 8 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 9 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 10 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 11 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 12 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 13 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 14 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 15 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 16 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 25 26 27 A A A Frequencies -- 1298.0896 1306.1447 1324.1682 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1913 0.3243 23.8990 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 2 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 3 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 8 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 9 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 10 1 -0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 11 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 12 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 13 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 14 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 15 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 16 1 0.16 0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 28 29 30 A A A Frequencies -- 1328.2403 1388.7236 1444.0304 Red. masses -- 1.1035 2.1701 3.9013 Frc consts -- 1.1471 2.4658 4.7931 IR Inten -- 9.6626 15.5370 1.3754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 2 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 3 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 4 6 0.02 -0.03 -0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 5 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 6 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 7 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 8 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 9 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 10 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 11 1 0.06 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 12 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 13 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 14 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 15 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 16 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 31 32 33 A A A Frequencies -- 1605.9682 1609.8073 2704.6592 Red. masses -- 8.9511 7.0494 1.0872 Frc consts -- 13.6019 10.7635 4.6857 IR Inten -- 1.6003 0.1671 0.7399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.05 2 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 3 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 4 6 0.14 -0.35 -0.13 -0.25 0.21 0.23 0.00 0.00 0.00 5 6 0.14 0.35 -0.12 0.25 0.21 -0.24 0.00 0.00 0.00 6 6 -0.12 -0.14 0.13 -0.20 -0.19 0.20 0.00 -0.01 -0.01 7 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 8 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 9 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 10 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 11 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 12 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 13 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 14 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 15 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 16 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 34 35 36 A A A Frequencies -- 2708.7031 2711.7403 2735.7855 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4476 10.0189 86.9587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 2 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 3 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 6 6 -0.01 0.04 0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 7 1 -0.03 -0.04 0.04 -0.06 -0.07 0.08 0.24 0.29 -0.34 8 1 0.00 -0.01 0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 9 1 -0.05 0.36 -0.01 -0.05 0.36 -0.01 -0.01 0.06 0.00 10 1 -0.09 -0.08 0.11 -0.11 -0.10 0.14 -0.02 -0.02 0.02 11 1 -0.09 0.08 0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 12 1 0.18 -0.16 -0.52 -0.17 0.16 0.49 0.01 -0.01 -0.03 13 1 0.18 0.17 -0.53 0.16 0.16 -0.48 0.01 0.01 -0.03 14 1 -0.03 0.03 0.04 0.06 -0.07 -0.09 0.24 -0.29 -0.34 15 1 0.00 0.02 0.02 -0.01 0.07 0.10 0.06 -0.27 -0.39 16 1 -0.05 -0.35 -0.01 0.05 0.37 0.01 -0.01 -0.06 0.00 37 38 39 A A A Frequencies -- 2752.0795 2758.4356 2762.5910 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8972 90.7868 28.1840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 3 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 4 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 5 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 7 1 0.01 0.01 -0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 8 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 9 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 10 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.02 0.02 11 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.01 -0.01 -0.02 12 1 -0.04 0.03 0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.32 13 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 14 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 15 1 -0.01 0.02 0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 16 1 0.02 0.16 0.01 0.04 0.28 0.03 0.06 0.50 0.05 40 41 42 A A A Frequencies -- 2763.7520 2771.6681 2774.1353 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0546 24.7741 140.8646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 3 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 4 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 7 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 8 1 0.03 0.10 -0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 9 1 0.01 -0.09 0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 10 1 0.33 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 11 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 -0.04 0.03 0.05 12 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 13 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.18 14 1 -0.07 0.07 0.11 -0.13 0.13 0.18 0.21 -0.22 -0.31 15 1 0.03 -0.10 -0.17 0.04 -0.11 -0.20 0.07 -0.22 -0.37 16 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 410.24241 466.80466 734.92681 X 0.99964 -0.00024 -0.02684 Y 0.00024 1.00000 -0.00001 Z 0.02684 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39921 3.86616 2.45567 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.1 (Joules/Mol) 81.09347 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.65 288.52 391.77 510.87 585.35 (Kelvin) 672.47 852.36 952.47 1025.75 1146.38 1241.89 1291.94 1329.72 1333.78 1373.61 1400.69 1490.03 1507.62 1571.56 1572.11 1629.29 1692.65 1795.38 1867.66 1879.25 1905.18 1911.04 1998.06 2077.64 2310.63 2316.15 3891.40 3897.21 3901.58 3936.18 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.935 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129117D-45 -45.889016 -105.663365 Total V=0 0.357143D+14 13.552843 31.206573 Vib (Bot) 0.328950D-58 -58.482870 -134.661785 Vib (Bot) 1 0.140020D+01 0.146190 0.336615 Vib (Bot) 2 0.994147D+00 -0.002550 -0.005870 Vib (Bot) 3 0.708918D+00 -0.149404 -0.344016 Vib (Bot) 4 0.517897D+00 -0.285757 -0.657980 Vib (Bot) 5 0.435894D+00 -0.360619 -0.830356 Vib (Bot) 6 0.361680D+00 -0.441675 -1.016995 Vib (Bot) 7 0.254014D+00 -0.595142 -1.370364 Vib (V=0) 0.909890D+01 0.958989 2.208154 Vib (V=0) 1 0.198680D+01 0.298153 0.686523 Vib (V=0) 2 0.161280D+01 0.207581 0.477973 Vib (V=0) 3 0.136750D+01 0.135929 0.312988 Vib (V=0) 4 0.121987D+01 0.086315 0.198747 Vib (V=0) 5 0.116333D+01 0.065702 0.151285 Vib (V=0) 6 0.111710D+01 0.048092 0.110736 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128056 11.807786 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002931 0.000033948 0.000010871 2 6 0.000001760 -0.000029806 -0.000008832 3 6 -0.000008404 -0.000006283 -0.000005276 4 6 0.000015450 0.000006001 0.000000367 5 6 0.000007726 -0.000032801 0.000031582 6 6 -0.000014983 0.000022938 -0.000027360 7 1 0.000013082 -0.000006635 -0.000010065 8 1 0.000002873 -0.000002111 -0.000004053 9 1 0.000004531 0.000000643 0.000000350 10 1 -0.000000255 0.000000518 0.000001244 11 1 -0.000000693 -0.000000789 0.000001487 12 1 -0.000012403 0.000003434 -0.000002027 13 1 -0.000008137 0.000003891 0.000009939 14 1 -0.000000592 0.000003044 0.000000813 15 1 0.000006428 0.000003338 -0.000000263 16 1 -0.000003451 0.000000672 0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033948 RMS 0.000012155 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041167 RMS 0.000005878 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09130 0.00170 0.00617 0.00756 0.01017 Eigenvalues --- 0.01265 0.01523 0.01646 0.01868 0.02075 Eigenvalues --- 0.02120 0.02504 0.02571 0.02888 0.03275 Eigenvalues --- 0.03912 0.04373 0.04589 0.05190 0.05637 Eigenvalues --- 0.06097 0.06207 0.07406 0.08460 0.09962 Eigenvalues --- 0.10826 0.10938 0.12413 0.21568 0.22382 Eigenvalues --- 0.24254 0.26003 0.26471 0.27012 0.27046 Eigenvalues --- 0.27211 0.27700 0.27803 0.39974 0.54378 Eigenvalues --- 0.55841 0.63943 Eigenvectors required to have negative eigenvalues: R6 R2 D33 D34 D40 1 -0.56889 -0.51715 0.21239 0.19255 -0.17263 A34 R13 D43 R1 R10 1 -0.16544 -0.15602 -0.15453 0.15393 0.13778 Angle between quadratic step and forces= 70.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012881 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61110 0.00003 0.00000 0.00005 0.00005 2.61114 R2 3.99635 -0.00001 0.00000 -0.00009 -0.00009 3.99626 R3 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R4 4.40858 0.00000 0.00000 -0.00019 -0.00019 4.40839 R5 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R6 3.99620 0.00000 0.00000 0.00007 0.00007 3.99626 R7 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 R8 4.40883 -0.00001 0.00000 -0.00045 -0.00045 4.40839 R9 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R10 2.60737 0.00001 0.00000 0.00001 0.00001 2.60738 R11 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R12 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R13 2.66663 -0.00001 0.00000 -0.00002 -0.00002 2.66661 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.60732 0.00004 0.00000 0.00006 0.00006 2.60738 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R17 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R18 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R19 4.30065 -0.00001 0.00000 -0.00078 -0.00078 4.29987 A1 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A2 2.11022 0.00000 0.00000 -0.00009 -0.00009 2.11013 A3 1.72106 0.00000 0.00000 0.00007 0.00007 1.72113 A4 2.10566 0.00000 0.00000 0.00008 0.00008 2.10574 A5 1.56418 0.00000 0.00000 -0.00017 -0.00017 1.56401 A6 1.57214 0.00000 0.00000 -0.00005 -0.00005 1.57209 A7 1.99314 0.00000 0.00000 0.00011 0.00011 1.99325 A8 2.04302 0.00000 0.00000 -0.00006 -0.00006 2.04296 A9 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A10 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A11 1.72118 0.00000 0.00000 -0.00005 -0.00005 1.72113 A12 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A13 1.57211 0.00000 0.00000 -0.00003 -0.00003 1.57209 A14 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A15 2.04295 0.00000 0.00000 0.00002 0.00002 2.04296 A16 1.99323 0.00000 0.00000 0.00001 0.00001 1.99325 A17 1.28236 0.00000 0.00000 -0.00001 -0.00001 1.28235 A18 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A19 1.78120 0.00000 0.00000 0.00014 0.00014 1.78134 A20 2.11115 0.00000 0.00000 -0.00003 -0.00003 2.11113 A21 2.12517 0.00000 0.00000 0.00003 0.00003 2.12521 A22 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A23 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A24 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A25 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A26 2.10680 0.00000 0.00000 0.00004 0.00004 2.10684 A27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A28 2.09688 0.00000 0.00000 -0.00003 -0.00003 2.09686 A29 1.74403 0.00000 0.00000 -0.00002 -0.00002 1.74401 A30 1.78139 0.00000 0.00000 -0.00005 -0.00005 1.78134 A31 2.12513 0.00000 0.00000 0.00008 0.00008 2.12521 A32 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A33 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 A34 1.41979 0.00000 0.00000 0.00016 0.00016 1.41994 D1 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D2 1.78859 0.00000 0.00000 -0.00013 -0.00013 1.78847 D3 -0.45664 0.00000 0.00000 -0.00013 -0.00013 -0.45678 D4 -1.78033 0.00000 0.00000 -0.00010 -0.00010 -1.78043 D5 1.78080 0.00000 0.00000 -0.00037 -0.00037 1.78043 D6 -2.71391 0.00000 0.00000 -0.00038 -0.00038 -2.71429 D7 1.32404 0.00000 0.00000 -0.00039 -0.00039 1.32365 D8 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D9 0.45683 0.00000 0.00000 -0.00005 -0.00005 0.45678 D10 2.24531 0.00000 0.00000 -0.00007 -0.00007 2.24525 D11 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D12 -1.32361 0.00000 0.00000 -0.00004 -0.00004 -1.32365 D13 -1.78838 0.00000 0.00000 -0.00009 -0.00009 -1.78847 D14 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D15 -2.24513 0.00000 0.00000 -0.00011 -0.00011 -2.24525 D16 2.71436 0.00000 0.00000 -0.00007 -0.00007 2.71429 D17 -0.90893 0.00000 0.00000 0.00011 0.00011 -0.90882 D18 -3.08801 0.00000 0.00000 0.00015 0.00015 -3.08785 D19 -3.05472 0.00000 0.00000 0.00028 0.00028 -3.05445 D20 1.04938 0.00000 0.00000 0.00032 0.00032 1.04971 D21 1.23532 0.00000 0.00000 0.00017 0.00017 1.23549 D22 -0.94376 0.00000 0.00000 0.00022 0.00022 -0.94354 D23 0.90876 0.00000 0.00000 0.00006 0.00006 0.90882 D24 3.08776 0.00000 0.00000 0.00009 0.00009 3.08785 D25 -1.23552 0.00000 0.00000 0.00003 0.00003 -1.23549 D26 0.94348 0.00000 0.00000 0.00006 0.00006 0.94354 D27 3.05443 0.00000 0.00000 0.00002 0.00002 3.05445 D28 -1.04975 0.00000 0.00000 0.00004 0.00004 -1.04971 D29 -1.04086 0.00000 0.00000 0.00017 0.00017 -1.04069 D30 1.91859 0.00000 0.00000 0.00012 0.00012 1.91871 D31 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97159 D32 -0.01213 0.00000 0.00000 -0.00006 -0.00006 -0.01219 D33 0.58438 0.00000 0.00000 -0.00013 -0.00013 0.58425 D34 -2.73935 0.00000 0.00000 -0.00018 -0.00018 -2.73953 D35 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D36 2.96278 0.00000 0.00000 -0.00016 -0.00016 2.96261 D37 -2.96242 0.00000 0.00000 -0.00019 -0.00019 -2.96261 D38 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D39 1.04055 0.00001 0.00000 0.00014 0.00014 1.04069 D40 -0.58446 0.00000 0.00000 0.00021 0.00021 -0.58425 D41 2.97154 0.00000 0.00000 0.00006 0.00006 2.97159 D42 -1.91877 0.00000 0.00000 0.00006 0.00006 -1.91871 D43 2.73940 0.00000 0.00000 0.00013 0.00013 2.73953 D44 0.01221 0.00000 0.00000 -0.00002 -0.00002 0.01219 D45 2.14224 0.00000 0.00000 -0.00010 -0.00010 2.14214 D46 -0.39571 0.00000 0.00000 0.00004 0.00004 -0.39566 D47 -1.38497 0.00000 0.00000 0.00004 0.00004 -1.38493 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000550 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.514801D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1148 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0828 -DE/DX = 0.0 ! ! R4 R(1,12) 2.3329 -DE/DX = 0.0 ! ! R5 R(1,15) 1.0833 -DE/DX = 0.0 ! ! R6 R(2,3) 2.1147 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0833 -DE/DX = 0.0 ! ! R8 R(2,13) 2.3331 -DE/DX = 0.0 ! ! R9 R(2,14) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R11 R(3,9) 1.0819 -DE/DX = 0.0 ! ! R12 R(3,13) 1.0856 -DE/DX = 0.0 ! ! R13 R(4,5) 1.4111 -DE/DX = 0.0 ! ! R14 R(4,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3797 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R17 R(6,12) 1.0856 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0819 -DE/DX = 0.0 ! ! R19 R(7,12) 2.2758 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8871 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9068 -DE/DX = 0.0 ! ! A3 A(2,1,12) 98.6095 -DE/DX = 0.0 ! ! A4 A(2,1,15) 120.6456 -DE/DX = 0.0 ! ! A5 A(6,1,7) 89.6207 -DE/DX = 0.0 ! ! A6 A(6,1,15) 90.0769 -DE/DX = 0.0 ! ! A7 A(7,1,15) 114.1985 -DE/DX = 0.0 ! ! A8 A(12,1,15) 117.0565 -DE/DX = 0.0 ! ! A9 A(1,2,3) 109.8871 -DE/DX = 0.0 ! ! A10 A(1,2,8) 120.6477 -DE/DX = 0.0 ! ! A11 A(1,2,13) 98.6161 -DE/DX = 0.0 ! ! A12 A(1,2,14) 120.904 -DE/DX = 0.0 ! ! A13 A(3,2,8) 90.0755 -DE/DX = 0.0 ! ! A14 A(3,2,14) 89.611 -DE/DX = 0.0 ! ! A15 A(8,2,13) 117.0523 -DE/DX = 0.0 ! ! A16 A(8,2,14) 114.2039 -DE/DX = 0.0 ! ! A17 A(13,2,14) 73.474 -DE/DX = 0.0 ! ! A18 A(2,3,4) 99.9234 -DE/DX = 0.0 ! ! A19 A(2,3,9) 102.0553 -DE/DX = 0.0 ! ! A20 A(4,3,9) 120.9603 -DE/DX = 0.0 ! ! A21 A(4,3,13) 121.7635 -DE/DX = 0.0 ! ! A22 A(9,3,13) 113.3643 -DE/DX = 0.0 ! ! A23 A(3,4,5) 120.7136 -DE/DX = 0.0 ! ! A24 A(3,4,10) 120.141 -DE/DX = 0.0 ! ! A25 A(5,4,10) 118.3417 -DE/DX = 0.0 ! ! A26 A(4,5,6) 120.7108 -DE/DX = 0.0 ! ! A27 A(4,5,11) 118.3419 -DE/DX = 0.0 ! ! A28 A(6,5,11) 120.1425 -DE/DX = 0.0 ! ! A29 A(1,6,5) 99.9255 -DE/DX = 0.0 ! ! A30 A(1,6,16) 102.0662 -DE/DX = 0.0 ! ! A31 A(5,6,12) 121.7608 -DE/DX = 0.0 ! ! A32 A(5,6,16) 120.9598 -DE/DX = 0.0 ! ! A33 A(12,6,16) 113.3668 -DE/DX = 0.0 ! ! A34 A(6,12,7) 81.3478 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0065 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 102.4789 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -26.1638 -DE/DX = 0.0 ! ! D4 D(6,1,2,14) -102.0055 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 102.0321 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -155.4955 -DE/DX = 0.0 ! ! D7 D(7,1,2,13) 75.8619 -DE/DX = 0.0 ! ! D8 D(7,1,2,14) 0.0201 -DE/DX = 0.0 ! ! D9 D(12,1,2,3) 26.1746 -DE/DX = 0.0 ! ! D10 D(12,1,2,8) 128.647 -DE/DX = 0.0 ! ! D11 D(12,1,2,13) 0.0043 -DE/DX = 0.0 ! ! D12 D(12,1,2,14) -75.8374 -DE/DX = 0.0 ! ! D13 D(15,1,2,3) -102.4665 -DE/DX = 0.0 ! ! D14 D(15,1,2,8) 0.0059 -DE/DX = 0.0 ! ! D15 D(15,1,2,13) -128.6368 -DE/DX = 0.0 ! ! D16 D(15,1,2,14) 155.5215 -DE/DX = 0.0 ! ! D17 D(2,1,6,5) -52.0778 -DE/DX = 0.0 ! ! D18 D(2,1,6,16) -176.9297 -DE/DX = 0.0 ! ! D19 D(7,1,6,5) -175.0228 -DE/DX = 0.0 ! ! D20 D(7,1,6,16) 60.1253 -DE/DX = 0.0 ! ! D21 D(15,1,6,5) 70.7787 -DE/DX = 0.0 ! ! D22 D(15,1,6,16) -54.0732 -DE/DX = 0.0 ! ! D23 D(1,2,3,4) 52.068 -DE/DX = 0.0 ! ! D24 D(1,2,3,9) 176.9157 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -70.7902 -DE/DX = 0.0 ! ! D26 D(8,2,3,9) 54.0575 -DE/DX = 0.0 ! ! D27 D(14,2,3,4) 175.0058 -DE/DX = 0.0 ! ! D28 D(14,2,3,9) -60.1465 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -59.637 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 109.9273 -DE/DX = 0.0 ! ! D31 D(9,3,4,5) -170.2595 -DE/DX = 0.0 ! ! D32 D(9,3,4,10) -0.6952 -DE/DX = 0.0 ! ! D33 D(13,3,4,5) 33.4826 -DE/DX = 0.0 ! ! D34 D(13,3,4,10) -156.9531 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0138 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 169.7547 -DE/DX = 0.0 ! ! D37 D(10,4,5,6) -169.7344 -DE/DX = 0.0 ! ! D38 D(10,4,5,11) 0.0065 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) 59.6191 -DE/DX = 0.0 ! ! D40 D(4,5,6,12) -33.487 -DE/DX = 0.0 ! ! D41 D(4,5,6,16) 170.2564 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -109.9376 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) 156.9562 -DE/DX = 0.0 ! ! D44 D(11,5,6,16) 0.6997 -DE/DX = 0.0 ! ! D45 D(5,6,12,7) 122.7411 -DE/DX = 0.0 ! ! D46 D(7,6,12,1) -22.6723 -DE/DX = 0.0 ! ! D47 D(16,6,12,7) -79.3528 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C6H10|XLT15|06-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.3177700151,0.9260873968,0.2353016861|C,-1.552 6695032,-0.4354928483,0.224941036|C,0.1475360025,-1.4531912871,-0.5136 588444|C,1.1209801274,-0.9121186146,0.3008293248|C,1.3609699791,0.4784 038799,0.3111891429|C,0.6270160478,1.3261393841,-0.4927487863|H,-1.729 7876768,1.5674217344,-0.5337093466|H,-1.5014491743,-1.0117133911,1.140 8951057|H,-0.1484558602,-2.48911702,-0.4146018228|H,1.5971930752,-1.52 49654287,1.0656930124|H,2.0132233731,0.8850397997,1.0835833619|H,0.270 3089801,1.0195029235,-1.4710960723|H,-0.0831924123,-1.0306772234,-1.48 66481056|H,-2.1535310297,-0.8902748806,-0.5526171206|H,-1.0786949124,1 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02294,0.00002736,-0.00001308,0.00000664,0.00001006,-0.00000287,0.00000 211,0.00000405,-0.00000453,-0.00000064,-0.00000035,0.00000026,-0.00000 052,-0.00000124,0.00000069,0.00000079,-0.00000149,0.00001240,-0.000003 43,0.00000203,0.00000814,-0.00000389,-0.00000994,0.00000059,-0.0000030 4,-0.00000081,-0.00000643,-0.00000334,0.00000026,0.00000345,-0.0000006 7,-0.00000122|||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 09:42:54 2018.