Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3588. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\TS PM6.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 1.48324 -0.71527 -0.25295 C 1.51698 0.64043 -0.25274 H 1.24862 -1.28236 -1.1451 H 1.31371 1.21783 -1.14626 H 1.98968 1.20447 0.5412 H 1.92293 -1.30279 0.54266 C -0.38434 1.43595 0.51677 C -0.46685 -1.41824 0.5147 C -1.27296 -0.68662 -0.2946 C -1.23209 0.75315 -0.2932 H -0.24345 2.50487 0.42598 H -0.38457 -2.49281 0.42053 H -1.85778 -1.1628 -1.08188 H -1.78898 1.26343 -1.07927 H -0.00318 1.03099 1.44847 H -0.06083 -1.0372 1.44576 Add virtual bond connecting atoms C7 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C8 and C1 Dist= 4.18D+00. Add virtual bond connecting atoms H15 and C2 Dist= 4.37D+00. Add virtual bond connecting atoms H15 and H5 Dist= 4.15D+00. Add virtual bond connecting atoms H16 and C1 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3561 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0824 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.2105 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.3181 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0831 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0826 calculate D2E/DX2 analytically ! ! R8 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R9 R(2,15) 2.3146 calculate D2E/DX2 analytically ! ! R10 R(5,15) 2.1965 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3568 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.082 calculate D2E/DX2 analytically ! ! R13 R(7,15) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3565 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0818 calculate D2E/DX2 analytically ! ! R16 R(8,16) 1.0849 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.4404 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.0902 calculate D2E/DX2 analytically ! ! R19 R(10,14) 1.0901 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.9418 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.169 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.8652 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 98.9338 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 114.165 calculate D2E/DX2 analytically ! ! A6 A(3,1,8) 85.8958 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 112.7497 calculate D2E/DX2 analytically ! ! A8 A(6,1,8) 86.0142 calculate D2E/DX2 analytically ! ! A9 A(6,1,16) 69.9122 calculate D2E/DX2 analytically ! ! A10 A(1,2,4) 121.8798 calculate D2E/DX2 analytically ! ! A11 A(1,2,5) 122.1305 calculate D2E/DX2 analytically ! ! A12 A(1,2,7) 109.8795 calculate D2E/DX2 analytically ! ! A13 A(1,2,15) 98.7694 calculate D2E/DX2 analytically ! ! A14 A(4,2,5) 114.1551 calculate D2E/DX2 analytically ! ! A15 A(4,2,7) 86.1924 calculate D2E/DX2 analytically ! ! A16 A(4,2,15) 113.1495 calculate D2E/DX2 analytically ! ! A17 A(5,2,7) 86.1265 calculate D2E/DX2 analytically ! ! A18 A(2,7,10) 98.581 calculate D2E/DX2 analytically ! ! A19 A(2,7,11) 102.436 calculate D2E/DX2 analytically ! ! A20 A(10,7,11) 121.9 calculate D2E/DX2 analytically ! ! A21 A(10,7,15) 122.9738 calculate D2E/DX2 analytically ! ! A22 A(11,7,15) 113.2672 calculate D2E/DX2 analytically ! ! A23 A(1,8,9) 98.3694 calculate D2E/DX2 analytically ! ! A24 A(1,8,12) 102.624 calculate D2E/DX2 analytically ! ! A25 A(9,8,12) 121.9375 calculate D2E/DX2 analytically ! ! A26 A(9,8,16) 123.0256 calculate D2E/DX2 analytically ! ! A27 A(12,8,16) 113.2733 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 121.4455 calculate D2E/DX2 analytically ! ! A29 A(8,9,13) 120.9335 calculate D2E/DX2 analytically ! ! A30 A(10,9,13) 116.9055 calculate D2E/DX2 analytically ! ! A31 A(7,10,9) 121.4227 calculate D2E/DX2 analytically ! ! A32 A(7,10,14) 120.9353 calculate D2E/DX2 analytically ! ! A33 A(9,10,14) 116.9168 calculate D2E/DX2 analytically ! ! A34 A(5,15,7) 86.2482 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.197 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -163.8697 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,7) 97.9513 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,15) 124.1628 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,4) 163.966 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,5) 0.2933 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,7) -97.8857 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,15) -71.6742 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,4) -97.9894 calculate D2E/DX2 analytically ! ! D10 D(8,1,2,5) 98.3379 calculate D2E/DX2 analytically ! ! D11 D(8,1,2,7) 0.1589 calculate D2E/DX2 analytically ! ! D12 D(8,1,2,15) 26.3704 calculate D2E/DX2 analytically ! ! D13 D(16,1,2,4) -124.2052 calculate D2E/DX2 analytically ! ! D14 D(16,1,2,5) 72.1221 calculate D2E/DX2 analytically ! ! D15 D(16,1,2,7) -26.0569 calculate D2E/DX2 analytically ! ! D16 D(16,1,2,15) 0.1546 calculate D2E/DX2 analytically ! ! D17 D(2,1,8,9) 51.9296 calculate D2E/DX2 analytically ! ! D18 D(2,1,8,12) 177.4424 calculate D2E/DX2 analytically ! ! D19 D(3,1,8,9) -70.6216 calculate D2E/DX2 analytically ! ! D20 D(3,1,8,12) 54.8912 calculate D2E/DX2 analytically ! ! D21 D(6,1,8,9) 174.7701 calculate D2E/DX2 analytically ! ! D22 D(6,1,8,12) -59.7172 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,10) -52.2366 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,11) -177.7249 calculate D2E/DX2 analytically ! ! D25 D(4,2,7,10) 70.3642 calculate D2E/DX2 analytically ! ! D26 D(4,2,7,11) -55.1241 calculate D2E/DX2 analytically ! ! D27 D(5,2,7,10) -175.0813 calculate D2E/DX2 analytically ! ! D28 D(5,2,7,11) 59.4304 calculate D2E/DX2 analytically ! ! D29 D(7,5,15,2) 52.8269 calculate D2E/DX2 analytically ! ! D30 D(2,7,10,9) 60.5345 calculate D2E/DX2 analytically ! ! D31 D(2,7,10,14) -109.4074 calculate D2E/DX2 analytically ! ! D32 D(11,7,10,9) 171.0497 calculate D2E/DX2 analytically ! ! D33 D(11,7,10,14) 1.1077 calculate D2E/DX2 analytically ! ! D34 D(15,7,10,9) -25.5252 calculate D2E/DX2 analytically ! ! D35 D(15,7,10,14) 164.5329 calculate D2E/DX2 analytically ! ! D36 D(10,7,15,5) 118.2062 calculate D2E/DX2 analytically ! ! D37 D(11,7,15,5) -77.079 calculate D2E/DX2 analytically ! ! D38 D(1,8,9,10) -60.2749 calculate D2E/DX2 analytically ! ! D39 D(1,8,9,13) 109.7327 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,10) -170.8857 calculate D2E/DX2 analytically ! ! D41 D(12,8,9,13) -0.878 calculate D2E/DX2 analytically ! ! D42 D(16,8,9,10) 25.2659 calculate D2E/DX2 analytically ! ! D43 D(16,8,9,13) -164.7265 calculate D2E/DX2 analytically ! ! D44 D(8,9,10,7) 0.0761 calculate D2E/DX2 analytically ! ! D45 D(8,9,10,14) 170.4044 calculate D2E/DX2 analytically ! ! D46 D(13,9,10,7) -170.316 calculate D2E/DX2 analytically ! ! D47 D(13,9,10,14) 0.0122 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 1.483235 -0.715274 -0.252951 2 6 0 1.516976 0.640427 -0.252737 3 1 0 1.248615 -1.282361 -1.145098 4 1 0 1.313713 1.217831 -1.146264 5 1 0 1.989681 1.204474 0.541199 6 1 0 1.922934 -1.302791 0.542660 7 6 0 -0.384343 1.435952 0.516767 8 6 0 -0.466846 -1.418235 0.514699 9 6 0 -1.272962 -0.686622 -0.294595 10 6 0 -1.232090 0.753149 -0.293196 11 1 0 -0.243451 2.504865 0.425981 12 1 0 -0.384566 -2.492805 0.420525 13 1 0 -1.857775 -1.162798 -1.081878 14 1 0 -1.788977 1.263428 -1.079274 15 1 0 -0.003180 1.030987 1.448468 16 1 0 -0.060825 -1.037203 1.445763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356121 0.000000 3 H 1.082848 2.136689 0.000000 4 H 2.136268 1.083098 2.501040 0.000000 5 H 2.138362 1.082559 3.094693 1.817868 0.000000 6 H 1.082362 2.138587 1.817595 3.094697 2.508154 7 C 2.950947 2.200002 3.580164 2.386764 2.385407 8 C 2.210488 2.960168 2.390856 3.588598 3.593582 9 C 2.756660 3.089752 2.727015 3.323126 3.862594 10 C 3.087212 2.751674 3.320081 2.724843 3.358529 11 H 3.716408 2.652525 4.363213 2.559916 2.586730 12 H 2.664933 3.726431 2.565859 4.371247 4.395621 13 H 3.471274 3.915104 3.109333 3.966091 4.800133 14 H 3.912217 3.464191 3.963879 3.103748 4.111893 15 H 2.855466 2.314630 3.693935 2.915776 2.196527 16 H 2.318057 2.861608 2.913296 3.700424 3.169846 6 7 8 9 10 6 H 0.000000 7 C 3.581188 0.000000 8 C 2.392730 2.855380 0.000000 9 C 3.360716 2.439933 1.356480 0.000000 10 C 3.857424 1.356811 2.439918 1.440352 0.000000 11 H 4.382360 1.081974 3.930457 3.429973 2.136149 12 H 2.599155 3.929936 1.081822 2.136104 3.429856 13 H 4.117339 3.388240 2.132836 1.090213 2.164337 14 H 4.795251 2.133098 3.388229 2.164414 1.090150 15 H 3.158627 1.085057 2.661879 2.756954 2.149606 16 H 2.195776 2.661615 1.084859 2.149658 2.757027 11 12 13 14 15 11 H 0.000000 12 H 4.999665 0.000000 13 H 4.281522 2.489273 0.000000 14 H 2.489098 4.281478 2.427203 0.000000 15 H 1.809841 3.690424 3.828167 3.103640 0.000000 16 H 3.690468 1.809613 3.103832 3.828214 2.068995 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 1.483236 -0.715273 -0.252951 2 6 0 1.516976 0.640429 -0.252737 3 1 0 1.248617 -1.282360 -1.145098 4 1 0 1.313712 1.217832 -1.146264 5 1 0 1.989680 1.204476 0.541199 6 1 0 1.922936 -1.302789 0.542660 7 6 0 -0.384344 1.435951 0.516767 8 6 0 -0.466844 -1.418236 0.514699 9 6 0 -1.272961 -0.686624 -0.294595 10 6 0 -1.232091 0.753147 -0.293196 11 1 0 -0.243454 2.504865 0.425981 12 1 0 -0.384563 -2.492806 0.420525 13 1 0 -1.857773 -1.162800 -1.081878 14 1 0 -1.788978 1.263426 -1.079274 15 1 0 -0.003181 1.030987 1.448468 16 1 0 -0.060824 -1.037203 1.445763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3371694 3.7681795 2.4011137 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.802909930841 -1.351669149914 -0.478008279364 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 2.866668264773 1.210234530726 -0.477603877971 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 H3 Shell 3 S 6 bf 9 - 9 2.359543605098 -2.423308777998 -2.163921779639 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 H4 Shell 4 S 6 bf 10 - 10 2.482555620082 2.301369521628 -2.166125200310 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 H5 Shell 5 S 6 bf 11 - 11 3.759950043400 2.276129903381 1.022717729068 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 3.633821885235 -2.461914432728 1.025478618948 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -0.726305647302 2.713554823686 0.976547940189 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 C8 Shell 8 SP 6 bf 17 - 20 -0.882207584340 -2.680077115781 0.972639986546 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 C9 Shell 9 SP 6 bf 21 - 24 -2.405547629055 -1.297530644124 -0.556704034441 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 C10 Shell 10 SP 6 bf 25 - 28 -2.328313838867 1.423242327843 -0.554060307582 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.460060651750 4.733507956563 0.804987263489 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 -0.726718607198 -4.710719949446 0.794676917708 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 -3.510683013960 -2.197374132853 -2.044453293518 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 -3.380678853217 2.387528691585 -2.039532446668 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 -0.006011094411 1.948282699997 2.737207667925 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 -0.114939909573 -1.960030114742 2.732095958735 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 143.6211477992 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) = 0.108283131620 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.53D-03 Max=3.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.41D-04 Max=4.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.53D-05 Max=6.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.26D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.41D-06 Max=2.20D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.77D-07 Max=3.76D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.29D-08 Max=8.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.50D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=9.67D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05871 -0.95787 -0.93341 -0.80524 -0.75247 Alpha occ. eigenvalues -- -0.66039 -0.62070 -0.58877 -0.53674 -0.51512 Alpha occ. eigenvalues -- -0.50760 -0.46085 -0.45526 -0.43928 -0.42896 Alpha occ. eigenvalues -- -0.33561 -0.33336 Alpha virt. eigenvalues -- 0.01644 0.03812 0.09246 0.17669 0.19505 Alpha virt. eigenvalues -- 0.20993 0.21532 0.21695 0.21984 0.22178 Alpha virt. eigenvalues -- 0.22883 0.23608 0.23717 0.23874 0.24636 Alpha virt. eigenvalues -- 0.24640 0.24902 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05871 -0.95787 -0.93341 -0.80524 -0.75247 1 1 C 1S 0.27544 0.51165 -0.10974 -0.11843 -0.40894 2 1PX -0.04205 0.03947 0.02964 -0.04774 -0.01616 3 1PY 0.06675 0.15269 0.07283 -0.07596 0.28902 4 1PZ 0.01228 -0.00239 -0.00883 0.05684 -0.00178 5 2 C 1S 0.27643 0.51419 0.09610 -0.11528 0.40907 6 1PX -0.04563 0.03153 -0.02746 -0.04402 0.03193 7 1PY -0.06389 -0.15266 0.07877 0.08051 0.28752 8 1PZ 0.01240 -0.00230 0.00935 0.05730 0.00120 9 3 H 1S 0.11886 0.19284 -0.07778 -0.05186 -0.27555 10 4 H 1S 0.11938 0.19471 0.07251 -0.05010 0.27549 11 5 H 1S 0.11430 0.20789 0.06943 -0.00796 0.29314 12 6 H 1S 0.11378 0.20602 -0.07485 -0.01012 -0.29328 13 7 C 1S 0.35296 -0.10137 0.47156 0.36105 -0.03116 14 1PX -0.04308 0.10948 -0.06006 0.07320 0.15509 15 1PY -0.09865 0.03923 0.00410 0.08438 0.02175 16 1PZ -0.06171 0.04067 -0.06649 0.12289 0.06017 17 8 C 1S 0.35115 -0.11336 -0.46981 0.36200 0.02862 18 1PX -0.03763 0.10737 0.05766 0.06775 -0.15317 19 1PY 0.10115 -0.04553 0.00094 -0.08842 0.02977 20 1PZ -0.06140 0.04251 0.06590 0.12210 -0.06206 21 9 C 1S 0.41800 -0.29768 -0.29794 -0.27857 0.17470 22 1PX 0.08952 0.00766 -0.07748 0.14205 -0.02316 23 1PY 0.05589 -0.05497 0.21051 -0.20910 -0.10963 24 1PZ 0.06368 -0.01777 -0.07028 0.18335 0.00513 25 10 C 1S 0.41865 -0.29061 0.30337 -0.27996 -0.17308 26 1PX 0.08668 0.01312 0.08889 0.15360 0.01538 27 1PY -0.06054 0.05931 0.20459 0.19942 -0.11157 28 1PZ 0.06370 -0.01597 0.07075 0.18351 -0.00774 29 11 H 1S 0.12172 -0.02133 0.22151 0.21498 0.01315 30 12 H 1S 0.12083 -0.02695 -0.22099 0.21529 -0.01376 31 13 H 1S 0.13871 -0.12066 -0.13545 -0.19353 0.11292 32 14 H 1S 0.13898 -0.11753 0.13782 -0.19428 -0.11095 33 15 H 1S 0.16399 -0.00784 0.17136 0.23421 0.04769 34 16 H 1S 0.16326 -0.01224 -0.17160 0.23427 -0.05046 6 7 8 9 10 O O O O O Eigenvalues -- -0.66039 -0.62070 -0.58877 -0.53674 -0.51512 1 1 C 1S -0.14488 0.01665 -0.00426 -0.02422 0.01121 2 1PX -0.02084 0.00203 0.18790 -0.12969 -0.07423 3 1PY 0.09980 -0.07453 -0.04874 -0.20753 0.56255 4 1PZ 0.04033 -0.13469 0.43574 -0.21033 -0.04645 5 2 C 1S 0.14543 0.01429 -0.00408 -0.02420 0.01200 6 1PX 0.02613 0.00532 0.19062 -0.11878 -0.10309 7 1PY 0.09799 0.07291 0.03934 0.21378 -0.55800 8 1PZ -0.04382 -0.13449 0.43588 -0.20957 -0.04389 9 3 H 1S -0.12191 0.11313 -0.24467 0.20146 -0.17451 10 4 H 1S 0.12381 0.11159 -0.24477 0.20087 -0.17587 11 5 H 1S 0.07723 -0.02878 0.28189 -0.05989 -0.26047 12 6 H 1S -0.07870 -0.02741 0.28153 -0.06022 -0.26202 13 7 C 1S -0.24289 0.06213 -0.00881 -0.00391 0.03589 14 1PX -0.16083 -0.01671 0.08567 0.25786 0.01316 15 1PY -0.11559 0.35284 0.09880 0.04216 0.04614 16 1PZ -0.25294 -0.15276 0.14781 0.28888 0.16666 17 8 C 1S 0.24323 0.06092 -0.00750 -0.00398 0.03276 18 1PX 0.15444 -0.03678 0.08028 0.25507 0.01432 19 1PY -0.12659 -0.34998 -0.10429 -0.05527 -0.07586 20 1PZ 0.25129 -0.15459 0.14813 0.28944 0.16028 21 9 C 1S -0.27856 -0.00354 0.02333 -0.01617 -0.01643 22 1PX 0.07473 -0.13363 -0.19254 -0.15227 -0.14568 23 1PY 0.15433 -0.30109 0.04459 0.28678 -0.00467 24 1PZ 0.12040 -0.23048 -0.14281 -0.18611 -0.06565 25 10 C 1S 0.27861 -0.00468 0.02482 -0.01695 -0.01316 26 1PX -0.06579 -0.11611 -0.19574 -0.16856 -0.13654 27 1PY 0.15977 0.30808 -0.03247 -0.27756 0.01210 28 1PZ -0.12117 -0.22917 -0.14376 -0.18676 -0.05276 29 11 H 1S -0.19223 0.26415 0.06183 0.04215 0.03757 30 12 H 1S 0.19352 0.26287 0.06275 0.04072 0.05751 31 13 H 1S -0.25490 0.23965 0.13905 0.06118 0.08714 32 14 H 1S 0.25578 0.23849 0.14080 0.06076 0.07864 33 15 H 1S -0.24386 -0.15186 0.09988 0.23121 0.11401 34 16 H 1S 0.24286 -0.15269 0.10071 0.23218 0.10316 11 12 13 14 15 O O O O O Eigenvalues -- -0.50760 -0.46085 -0.45526 -0.43928 -0.42896 1 1 C 1S 0.01512 0.00492 -0.02011 0.00636 -0.00395 2 1PX -0.00606 -0.09054 -0.30168 0.14700 -0.16913 3 1PY 0.01548 -0.00415 0.06434 0.06056 0.00791 4 1PZ 0.03266 -0.24584 0.18205 -0.03358 -0.39522 5 2 C 1S -0.01432 -0.00446 -0.02025 0.00571 0.00391 6 1PX 0.00197 0.09797 -0.30405 0.14536 0.16922 7 1PY -0.01827 -0.00640 -0.04947 -0.06806 -0.00112 8 1PZ -0.03536 0.24033 0.18844 -0.03065 0.39551 9 3 H 1S -0.02585 0.18478 -0.08480 -0.02496 0.29166 10 4 H 1S 0.01519 -0.18167 -0.09012 -0.02731 -0.29219 11 5 H 1S -0.03077 0.18000 -0.02300 0.00344 0.30128 12 6 H 1S 0.01565 -0.17945 -0.02602 0.00095 -0.30133 13 7 C 1S -0.05012 -0.04302 -0.00010 0.00694 0.00138 14 1PX 0.09299 0.12063 0.30773 -0.03856 -0.10783 15 1PY 0.48463 -0.06411 0.01116 0.32637 0.07340 16 1PZ -0.07786 0.31255 -0.23820 -0.05949 -0.20124 17 8 C 1S 0.05209 0.04290 0.00074 0.00680 -0.00142 18 1PX -0.06683 -0.13092 0.30143 -0.05410 0.11220 19 1PY 0.48588 -0.05647 -0.02808 -0.32241 0.07027 20 1PZ 0.08856 -0.30785 -0.24372 -0.05835 0.20140 21 9 C 1S 0.05562 -0.07471 -0.02306 0.05053 0.02040 22 1PX 0.15399 0.23992 0.33122 0.00517 -0.11185 23 1PY 0.00561 0.01118 0.11620 0.41728 0.01023 24 1PZ 0.22402 0.21727 -0.27772 0.16738 -0.12752 25 10 C 1S -0.05636 0.07549 -0.02182 0.05022 -0.02069 26 1PX -0.16254 -0.24577 0.31819 -0.01727 0.11313 27 1PY 0.01674 0.02719 -0.13392 -0.41718 0.00820 28 1PZ -0.22528 -0.21020 -0.28497 0.16917 0.12598 29 11 H 1S 0.34180 -0.08345 0.05671 0.27254 0.06227 30 12 H 1S -0.33950 0.08269 0.05789 0.27143 -0.06513 31 13 H 1S -0.15042 -0.27894 -0.03850 -0.22812 0.14194 32 14 H 1S 0.15493 0.27888 -0.03116 -0.23039 -0.13967 33 15 H 1S -0.16285 0.23077 -0.07082 -0.17457 -0.16704 34 16 H 1S 0.16870 -0.22995 -0.07479 -0.17258 0.16822 16 17 18 19 20 O O V V V Eigenvalues -- -0.33561 -0.33336 0.01644 0.03812 0.09246 1 1 C 1S -0.06906 0.02330 -0.02819 0.04552 -0.04092 2 1PX 0.47757 0.26469 0.14953 -0.53208 0.33747 3 1PY 0.07573 -0.01789 0.02405 -0.03451 0.02689 4 1PZ -0.17394 -0.13050 -0.06292 0.20980 -0.13837 5 2 C 1S -0.05150 -0.05325 -0.02666 -0.04797 0.04219 6 1PX 0.54006 -0.01405 0.12548 0.53386 -0.33777 7 1PY -0.08678 -0.05003 -0.02938 -0.06347 0.04475 8 1PZ -0.21495 0.03378 -0.05422 -0.21202 0.13968 9 3 H 1S -0.04341 0.05580 -0.03151 -0.02622 -0.00169 10 4 H 1S -0.01169 -0.06975 -0.03290 0.02550 0.00212 11 5 H 1S -0.00903 -0.03525 -0.03942 0.03432 0.00370 12 6 H 1S -0.02381 0.02642 -0.03733 -0.03481 -0.00332 13 7 C 1S 0.03905 0.05463 0.05510 0.01446 -0.03511 14 1PX -0.01534 0.46835 0.46896 -0.07040 -0.34248 15 1PY -0.02700 -0.15946 -0.13123 0.00710 0.09103 16 1PZ 0.07078 -0.27472 -0.30118 0.05370 0.19446 17 8 C 1S 0.05889 -0.02947 0.05454 -0.01261 0.03397 18 1PX 0.21049 -0.43035 0.47437 0.08920 0.34348 19 1PY 0.08725 -0.10599 0.10556 0.00725 0.07147 20 1PZ -0.06591 0.27715 -0.30006 -0.06588 -0.19261 21 9 C 1S -0.00550 -0.00095 0.00554 0.01559 0.05058 22 1PX 0.35228 -0.19029 -0.28371 -0.30975 -0.33102 23 1PY 0.00485 -0.02590 -0.03932 0.00557 0.00953 24 1PZ -0.30308 0.20424 0.23721 0.24517 0.29549 25 10 C 1S -0.00553 -0.00173 0.00586 -0.01548 -0.05086 26 1PX 0.22506 0.32878 -0.29001 0.29941 0.33153 27 1PY -0.00456 -0.04412 0.05533 -0.00959 -0.00910 28 1PZ -0.17463 -0.32080 0.24445 -0.23663 -0.29673 29 11 H 1S -0.00989 -0.03516 -0.00617 0.00036 -0.01808 30 12 H 1S -0.02591 0.02654 -0.00575 0.00033 0.01801 31 13 H 1S 0.02415 -0.03732 0.02485 -0.00720 -0.00465 32 14 H 1S 0.00407 0.04387 0.02459 0.00819 0.00426 33 15 H 1S 0.08236 0.03523 -0.01469 0.05745 0.01299 34 16 H 1S 0.08865 0.00630 -0.01230 -0.05713 -0.01303 21 22 23 24 25 V V V V V Eigenvalues -- 0.17669 0.19505 0.20993 0.21532 0.21695 1 1 C 1S 0.00522 0.00822 -0.02431 0.11410 0.01873 2 1PX 0.00074 -0.00527 -0.16407 -0.04507 -0.00953 3 1PY 0.00687 -0.00602 0.02629 0.60501 -0.01325 4 1PZ 0.00094 -0.00413 -0.39731 0.01265 -0.05465 5 2 C 1S -0.00505 0.00807 -0.02507 -0.11189 0.01763 6 1PX -0.00027 -0.00522 -0.16682 0.07672 -0.00782 7 1PY 0.00698 0.00591 -0.01658 0.60349 0.02035 8 1PZ -0.00072 -0.00432 -0.39950 -0.01179 -0.05547 9 3 H 1S -0.00001 -0.01426 -0.36496 0.22064 -0.07307 10 4 H 1S 0.00007 -0.01401 -0.36698 -0.22153 -0.07609 11 5 H 1S -0.00409 0.00198 0.41278 -0.23380 0.03569 12 6 H 1S 0.00366 0.00172 0.41107 0.23045 0.03800 13 7 C 1S -0.01384 -0.10179 -0.02923 0.04942 0.13913 14 1PX 0.09432 0.20254 0.01491 0.01420 -0.13360 15 1PY 0.18714 0.02633 0.05263 -0.00126 -0.42642 16 1PZ -0.00229 0.30707 -0.01132 0.04118 0.01028 17 8 C 1S 0.01372 -0.10110 -0.02903 -0.04924 0.13603 18 1PX -0.08304 0.19995 0.01116 -0.01310 -0.10684 19 1PY 0.19112 -0.03862 -0.05304 -0.00584 0.42959 20 1PZ 0.00347 0.30519 -0.01244 -0.04045 0.01318 21 9 C 1S 0.20949 0.02004 0.03514 0.02742 -0.24136 22 1PX -0.00369 0.26879 0.00974 -0.02660 -0.10338 23 1PY 0.58211 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0.10270 0.05903 -0.02851 -0.13782 8 1PZ 0.00182 -0.01604 -0.01717 -0.01963 0.07840 9 3 H 1S 0.00506 0.01144 -0.09512 -0.03001 0.21397 10 4 H 1S -0.00552 -0.01146 -0.09563 0.03258 -0.21927 11 5 H 1S -0.01237 0.01018 -0.06032 0.06636 -0.37346 12 6 H 1S 0.01287 -0.00978 -0.06032 -0.06437 0.37016 13 7 C 1S 0.19533 -0.14687 0.41940 0.19736 0.05883 14 1PX -0.25296 -0.01425 0.05597 0.04760 0.00339 15 1PY -0.07149 0.15047 0.10793 0.36610 0.04978 16 1PZ -0.34880 -0.11350 0.13256 -0.02345 0.01740 17 8 C 1S -0.19693 0.14541 0.41508 -0.20147 -0.06336 18 1PX 0.24976 0.02145 0.05049 -0.03129 -0.00279 19 1PY -0.09190 0.15210 -0.10428 0.36960 0.05003 20 1PZ 0.34886 0.11157 0.13177 0.01826 -0.01976 21 9 C 1S 0.32912 -0.35315 -0.02291 -0.09892 -0.05730 22 1PX 0.23929 0.11648 -0.07575 -0.08086 0.03309 23 1PY -0.10285 -0.03614 0.04206 -0.25335 -0.02089 24 1PZ 0.19764 0.16650 -0.10059 -0.10929 0.05349 25 10 C 1S -0.32754 0.35032 -0.01796 0.09238 0.05600 26 1PX -0.24242 -0.11830 -0.07902 0.06811 -0.03270 27 1PY -0.08796 -0.03092 -0.04210 -0.26235 -0.01977 28 1PZ -0.19459 -0.16600 -0.10220 0.11193 -0.05186 29 11 H 1S -0.09033 -0.03982 -0.37193 -0.44693 -0.06364 30 12 H 1S 0.08637 0.04338 -0.36355 0.45087 0.06700 31 13 H 1S -0.04218 0.42237 -0.06012 -0.13329 0.07605 32 14 H 1S 0.04407 -0.41945 -0.06308 0.14197 -0.07324 33 15 H 1S 0.21524 0.28582 -0.33537 -0.01463 -0.03085 34 16 H 1S -0.21306 -0.28413 -0.33471 0.02192 0.03595 31 32 33 34 V V V V Eigenvalues -- 0.23874 0.24636 0.24640 0.24902 1 1 C 1S -0.03458 -0.09265 -0.37161 0.08113 2 1PX -0.00016 -0.15634 0.06640 -0.00259 3 1PY 0.02621 0.17098 0.22812 -0.01740 4 1PZ -0.00063 -0.36483 0.26943 0.00670 5 2 C 1S -0.03564 -0.28861 -0.24404 -0.07443 6 1PX -0.00159 0.12183 -0.12252 0.00258 7 1PY -0.02544 -0.13371 -0.24787 -0.01225 8 1PZ 0.00031 0.40286 -0.20424 -0.00712 9 3 H 1S 0.03096 -0.16114 0.54497 -0.06211 10 4 H 1S 0.03184 0.55619 0.09677 0.05541 11 5 H 1S 0.03382 -0.05524 0.42796 0.07089 12 6 H 1S 0.03385 0.41224 0.14453 -0.07760 13 7 C 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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 1.06801 17 8 C 1S 0.00000 1.12339 18 1PX 0.00000 0.00000 0.99746 19 1PY 0.00000 0.00000 0.00000 1.09400 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06854 21 9 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 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 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 9 C 1S 1.10222 22 1PX 0.00000 1.00709 23 1PY 0.00000 0.00000 0.98702 24 1PZ 0.00000 0.00000 0.00000 1.04454 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.10229 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 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 1PX 1.00502 27 1PY 0.00000 0.98990 28 1PZ 0.00000 0.00000 1.04525 29 11 H 1S 0.00000 0.00000 0.00000 0.86194 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86180 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 0.86302 32 14 H 1S 0.00000 0.86291 33 15 H 1S 0.00000 0.00000 0.84720 34 16 H 1S 0.00000 0.00000 0.00000 0.84715 Gross orbital populations: 1 1 1 C 1S 1.11794 2 1PX 1.02481 3 1PY 1.02797 4 1PZ 1.11751 5 2 C 1S 1.11788 6 1PX 1.02448 7 1PY 1.02752 8 1PZ 1.11722 9 3 H 1S 0.85447 10 4 H 1S 0.85455 11 5 H 1S 0.86153 12 6 H 1S 0.86157 13 7 C 1S 1.12342 14 1PX 0.99522 15 1PY 1.09515 16 1PZ 1.06801 17 8 C 1S 1.12339 18 1PX 0.99746 19 1PY 1.09400 20 1PZ 1.06854 21 9 C 1S 1.10222 22 1PX 1.00709 23 1PY 0.98702 24 1PZ 1.04454 25 10 C 1S 1.10229 26 1PX 1.00502 27 1PY 0.98990 28 1PZ 1.04525 29 11 H 1S 0.86194 30 12 H 1S 0.86180 31 13 H 1S 0.86302 32 14 H 1S 0.86291 33 15 H 1S 0.84720 34 16 H 1S 0.84715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288229 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.287100 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854472 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854554 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861530 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861571 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.281793 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.283392 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140870 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.142466 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861802 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.863020 0.000000 0.000000 0.000000 14 H 0.000000 0.862912 0.000000 0.000000 15 H 0.000000 0.000000 0.847204 0.000000 16 H 0.000000 0.000000 0.000000 0.847151 Mulliken charges: 1 1 C -0.288229 2 C -0.287100 3 H 0.145528 4 H 0.145446 5 H 0.138470 6 H 0.138429 7 C -0.281793 8 C -0.283392 9 C -0.140870 10 C -0.142466 11 H 0.138065 12 H 0.138198 13 H 0.136980 14 H 0.137088 15 H 0.152796 16 H 0.152849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004272 2 C -0.003183 7 C 0.009068 8 C 0.007655 9 C -0.003890 10 C -0.005377 APT charges: 1 1 C -0.288229 2 C -0.287100 3 H 0.145528 4 H 0.145446 5 H 0.138470 6 H 0.138429 7 C -0.281793 8 C -0.283392 9 C -0.140870 10 C -0.142466 11 H 0.138065 12 H 0.138198 13 H 0.136980 14 H 0.137088 15 H 0.152796 16 H 0.152849 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004272 2 C -0.003183 7 C 0.009068 8 C 0.007655 9 C -0.003890 10 C -0.005377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3148 Y= -0.0013 Z= 0.1319 Tot= 0.3413 N-N= 1.436211477992D+02 E-N=-2.452208057787D+02 KE=-2.102422833309D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058712 -1.073701 2 O -0.957874 -0.974628 3 O -0.933410 -0.943637 4 O -0.805242 -0.816509 5 O -0.752475 -0.778588 6 O -0.660389 -0.681597 7 O -0.620705 -0.612277 8 O -0.588774 -0.586195 9 O -0.536738 -0.502242 10 O -0.515122 -0.490745 11 O -0.507595 -0.505143 12 O -0.460846 -0.479672 13 O -0.455261 -0.447378 14 O -0.439283 -0.447027 15 O -0.428960 -0.459650 16 O -0.335607 -0.355757 17 O -0.333355 -0.357368 18 V 0.016438 -0.262555 19 V 0.038123 -0.252238 20 V 0.092460 -0.219783 21 V 0.176694 -0.175754 22 V 0.195047 -0.201167 23 V 0.209926 -0.237614 24 V 0.215324 -0.161008 25 V 0.216954 -0.197159 26 V 0.219840 -0.165518 27 V 0.221783 -0.241947 28 V 0.228833 -0.244860 29 V 0.236084 -0.196200 30 V 0.237171 -0.235250 31 V 0.238743 -0.203314 32 V 0.246355 -0.207689 33 V 0.246403 -0.219799 34 V 0.249016 -0.209129 Total kinetic energy from orbitals=-2.102422833309D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.575 0.393 56.845 12.571 -0.364 25.995 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 0.017861077 0.006444901 -0.006996587 2 6 0.017978619 -0.007530896 -0.007299151 3 1 -0.000010480 0.000001313 -0.000008272 4 1 0.000005366 0.000005555 0.000004950 5 1 0.000002090 0.000000022 0.000002959 6 1 -0.000000359 0.000001508 -0.000011989 7 6 -0.017972074 0.007510785 0.007289675 8 6 -0.017845646 -0.006431200 0.007028581 9 6 0.000003211 0.000008271 -0.000000374 10 6 -0.000005207 -0.000011828 -0.000002357 11 1 0.000004548 0.000004540 -0.000009455 12 1 -0.000004457 -0.000003831 0.000004228 13 1 -0.000000586 -0.000004211 0.000000059 14 1 0.000000645 0.000003808 0.000000759 15 1 -0.000014807 0.000005012 0.000003592 16 1 -0.000001939 -0.000003751 -0.000006618 ------------------------------------------------------------------- Cartesian Forces: Max 0.017978619 RMS 0.005924009 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016556410 RMS 0.002546937 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 --- -0.01637 0.00170 0.00613 0.00850 0.01027 Eigenvalues --- 0.01169 0.01339 0.01505 0.01605 0.01878 Eigenvalues --- 0.02106 0.02328 0.02538 0.02647 0.03075 Eigenvalues --- 0.03387 0.04039 0.04329 0.04608 0.05429 Eigenvalues --- 0.05850 0.06004 0.06623 0.08117 0.09220 Eigenvalues --- 0.10757 0.10973 0.12146 0.21802 0.22665 Eigenvalues --- 0.25017 0.26086 0.26440 0.27086 0.27234 Eigenvalues --- 0.27342 0.27689 0.27918 0.40345 0.60446 Eigenvalues --- 0.61890 0.69601 Eigenvectors required to have negative eigenvalues: R4 R8 D42 D34 D43 1 0.52192 0.49049 -0.24505 0.21695 -0.19246 D2 D5 D35 A34 D36 1 -0.18319 0.17802 0.16814 0.15920 -0.14066 RFO step: Lambda0=1.413180592D-02 Lambda=-3.92613124D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.02609583 RMS(Int)= 0.00146677 Iteration 2 RMS(Cart)= 0.00115036 RMS(Int)= 0.00085280 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00085280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56270 -0.00105 0.00000 0.02730 0.02710 2.58980 R2 2.04629 0.00001 0.00000 0.00099 0.00099 2.04727 R3 2.04537 -0.00001 0.00000 0.00062 0.00062 2.04599 R4 4.17722 0.01656 0.00000 -0.15377 -0.15366 4.02355 R5 4.38049 0.00343 0.00000 -0.00517 -0.00543 4.37506 R6 2.04676 0.00000 0.00000 0.00116 0.00116 2.04792 R7 2.04574 -0.00115 0.00000 0.00024 0.00031 2.04605 R8 4.15740 0.01508 0.00000 -0.15516 -0.15532 4.00208 R9 4.37402 0.00392 0.00000 -0.00996 -0.01010 4.36391 R10 4.15083 0.00193 0.00000 0.07410 0.07392 4.22475 R11 2.56400 0.00067 0.00000 0.02353 0.02358 2.58758 R12 2.04463 0.00001 0.00000 0.00142 0.00142 2.04606 R13 2.05046 -0.00003 0.00000 -0.00002 0.00054 2.05100 R14 2.56338 0.00042 0.00000 0.02311 0.02326 2.58663 R15 2.04435 0.00000 0.00000 0.00125 0.00125 2.04560 R16 2.05009 -0.00075 0.00000 -0.00011 0.00034 2.05042 R17 2.72187 0.00104 0.00000 -0.03187 -0.03167 2.69020 R18 2.06020 0.00000 0.00000 -0.00106 -0.00106 2.05914 R19 2.06008 0.00000 0.00000 -0.00108 -0.00108 2.05900 A1 2.12829 -0.00066 0.00000 -0.01683 -0.01898 2.10931 A2 2.13225 0.00073 0.00000 -0.01270 -0.01418 2.11807 A3 1.91751 -0.00136 0.00000 0.00068 0.00032 1.91783 A4 1.72672 -0.00006 0.00000 -0.00329 -0.00215 1.72457 A5 1.99256 -0.00001 0.00000 0.00070 -0.00285 1.98970 A6 1.49917 0.00098 0.00000 0.06423 0.06527 1.56443 A7 1.96785 -0.00016 0.00000 0.06901 0.06879 2.03665 A8 1.50123 0.00022 0.00000 0.04826 0.04882 1.55005 A9 1.22020 0.00035 0.00000 0.04458 0.04441 1.26461 A10 2.12720 -0.00067 0.00000 -0.01706 -0.01918 2.10802 A11 2.13158 0.00088 0.00000 -0.01258 -0.01363 2.11795 A12 1.91776 -0.00062 0.00000 0.00263 0.00240 1.92016 A13 1.72385 0.00052 0.00000 -0.00008 0.00073 1.72458 A14 1.99238 -0.00004 0.00000 0.00056 -0.00312 1.98926 A15 1.50434 0.00075 0.00000 0.06183 0.06280 1.56714 A16 1.97483 -0.00020 0.00000 0.06656 0.06645 2.04128 A17 1.50319 -0.00075 0.00000 0.04621 0.04649 1.54968 A18 1.72056 0.00321 0.00000 0.03399 0.03434 1.75490 A19 1.78785 -0.00012 0.00000 -0.01155 -0.01178 1.77606 A20 2.12756 -0.00024 0.00000 -0.01351 -0.01397 2.11359 A21 2.14630 0.00093 0.00000 -0.00949 -0.01239 2.13391 A22 1.97689 -0.00031 0.00000 -0.00094 -0.00220 1.97469 A23 1.71687 0.00329 0.00000 0.03269 0.03300 1.74987 A24 1.79113 -0.00038 0.00000 -0.01618 -0.01632 1.77481 A25 2.12821 -0.00005 0.00000 -0.01193 -0.01229 2.11592 A26 2.14720 0.00086 0.00000 -0.00895 -0.01099 2.13621 A27 1.97699 -0.00020 0.00000 -0.00136 -0.00316 1.97384 A28 2.11962 -0.00006 0.00000 -0.01311 -0.01362 2.10600 A29 2.11069 0.00000 0.00000 -0.00746 -0.00735 2.10334 A30 2.04039 0.00012 0.00000 0.01685 0.01697 2.05736 A31 2.11923 0.00021 0.00000 -0.01304 -0.01364 2.10558 A32 2.11072 -0.00011 0.00000 -0.00753 -0.00736 2.10336 A33 2.04058 -0.00002 0.00000 0.01683 0.01699 2.05757 A34 1.50531 0.00525 0.00000 -0.06225 -0.06169 1.44362 D1 -0.00344 -0.00006 0.00000 0.00001 0.00003 -0.00341 D2 -2.86007 -0.00081 0.00000 0.12665 0.12606 -2.73400 D3 1.70957 0.00016 0.00000 0.07209 0.07192 1.78150 D4 2.16705 -0.00028 0.00000 0.07785 0.07711 2.24416 D5 2.86175 0.00025 0.00000 -0.12969 -0.12909 2.73266 D6 0.00512 -0.00050 0.00000 -0.00305 -0.00306 0.00206 D7 -1.70843 0.00047 0.00000 -0.05761 -0.05719 -1.76562 D8 -1.25095 0.00003 0.00000 -0.05185 -0.05201 -1.30296 D9 -1.71024 -0.00008 0.00000 -0.07390 -0.07368 -1.78392 D10 1.71632 -0.00083 0.00000 0.05274 0.05235 1.76867 D11 0.00277 0.00014 0.00000 -0.00182 -0.00179 0.00098 D12 0.46025 -0.00030 0.00000 0.00393 0.00340 0.46365 D13 -2.16779 0.00060 0.00000 -0.07848 -0.07781 -2.24559 D14 1.25877 -0.00015 0.00000 0.04816 0.04823 1.30700 D15 -0.45478 0.00082 0.00000 -0.00640 -0.00591 -0.46069 D16 0.00270 0.00038 0.00000 -0.00064 -0.00072 0.00198 D17 0.90634 -0.00156 0.00000 -0.00281 -0.00271 0.90364 D18 3.09695 -0.00049 0.00000 -0.00877 -0.00923 3.08772 D19 -1.23258 -0.00103 0.00000 -0.00943 -0.00868 -1.24126 D20 0.95803 0.00004 0.00000 -0.01539 -0.01521 0.94283 D21 3.05031 -0.00089 0.00000 0.00224 0.00166 3.05197 D22 -1.04226 0.00018 0.00000 -0.00372 -0.00487 -1.04713 D23 -0.91170 0.00142 0.00000 0.00663 0.00640 -0.90530 D24 -3.10189 0.00051 0.00000 0.01232 0.01264 -3.08924 D25 1.22809 0.00090 0.00000 0.01261 0.01181 1.23989 D26 -0.96210 -0.00001 0.00000 0.01830 0.01805 -0.94405 D27 -3.05575 0.00086 0.00000 0.00188 0.00190 -3.05384 D28 1.03726 -0.00005 0.00000 0.00757 0.00814 1.04540 D29 0.92200 0.00137 0.00000 -0.03991 -0.04129 0.88071 D30 1.05653 -0.00121 0.00000 -0.02360 -0.02309 1.03344 D31 -1.90952 -0.00179 0.00000 0.00046 0.00067 -1.90885 D32 2.98538 0.00087 0.00000 -0.01876 -0.01880 2.96658 D33 0.01933 0.00029 0.00000 0.00530 0.00495 0.02428 D34 -0.44550 0.00249 0.00000 -0.12338 -0.12299 -0.56849 D35 2.87164 0.00191 0.00000 -0.09931 -0.09924 2.77240 D36 2.06309 -0.00034 0.00000 0.08044 0.08004 2.14313 D37 -1.34528 0.00114 0.00000 -0.01781 -0.01825 -1.36354 D38 -1.05200 0.00146 0.00000 0.01959 0.01904 -1.03295 D39 1.91520 0.00197 0.00000 -0.00453 -0.00473 1.91047 D40 -2.98252 -0.00043 0.00000 0.02078 0.02060 -2.96192 D41 -0.01532 0.00008 0.00000 -0.00334 -0.00317 -0.01850 D42 0.44097 -0.00315 0.00000 0.12079 0.12040 0.56138 D43 -2.87502 -0.00264 0.00000 0.09667 0.09663 -2.77839 D44 0.00133 -0.00009 0.00000 0.00257 0.00256 0.00388 D45 2.97412 0.00046 0.00000 -0.02278 -0.02284 2.95128 D46 -2.97258 -0.00057 0.00000 0.02795 0.02795 -2.94463 D47 0.00021 -0.00003 0.00000 0.00260 0.00255 0.00277 Item Value Threshold Converged? Maximum Force 0.016556 0.000450 NO RMS Force 0.002547 0.000300 NO Maximum Displacement 0.082368 0.001800 NO RMS Displacement 0.026259 0.001200 NO Predicted change in Energy= 5.554731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442268 -0.722305 -0.236722 2 6 0 1.476427 0.647731 -0.235233 3 1 0 1.272735 -1.272869 -1.154235 4 1 0 1.337526 1.206959 -1.153057 5 1 0 1.993812 1.197462 0.540908 6 1 0 1.929919 -1.298869 0.539156 7 6 0 -0.353638 1.417711 0.501727 8 6 0 -0.436128 -1.400656 0.501412 9 6 0 -1.285389 -0.677603 -0.292018 10 6 0 -1.245564 0.745429 -0.290397 11 1 0 -0.203538 2.484559 0.394022 12 1 0 -0.340979 -2.473226 0.390453 13 1 0 -1.872547 -1.170000 -1.066700 14 1 0 -1.806245 1.271878 -1.062190 15 1 0 -0.034726 1.037397 1.466932 16 1 0 -0.093793 -1.040573 1.466012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370463 0.000000 3 H 1.083371 2.138869 0.000000 4 H 2.138387 1.083711 2.480675 0.000000 5 H 2.143458 1.082722 3.081558 1.816679 0.000000 6 H 1.082690 2.143499 1.816629 3.081184 2.497149 7 C 2.889680 2.117810 3.553381 2.375450 2.358085 8 C 2.129172 2.897655 2.382794 3.561288 3.557581 9 C 2.728583 3.063880 2.764372 3.342550 3.868176 10 C 3.062934 2.724303 3.340894 2.762163 3.374753 11 H 3.659302 2.567524 4.323742 2.529939 2.550792 12 H 2.576634 3.665354 2.535939 4.329384 4.352911 13 H 3.446344 3.900142 3.148180 3.995242 4.810198 14 H 3.900128 3.442289 3.995539 3.145754 4.125033 15 H 2.860157 2.309283 3.730590 2.962460 2.235644 16 H 2.315185 2.865344 2.964296 3.736254 3.197297 6 7 8 9 10 6 H 0.000000 7 C 3.549062 0.000000 8 C 2.368536 2.819574 0.000000 9 C 3.378613 2.426629 1.368788 0.000000 10 C 3.866654 1.369290 2.426486 1.423590 0.000000 11 H 4.345921 1.082726 3.893652 3.411791 2.139818 12 H 2.560899 3.892548 1.082484 2.140547 3.411975 13 H 4.129664 3.385749 2.139036 1.089652 2.159774 14 H 4.809571 2.139432 3.385928 2.159845 1.089576 15 H 3.190413 1.085340 2.652821 2.756681 2.153969 16 H 2.240801 2.653398 1.085037 2.154604 2.757055 11 12 13 14 15 11 H 0.000000 12 H 4.959691 0.000000 13 H 4.274939 2.483424 0.000000 14 H 2.481898 4.275860 2.442782 0.000000 15 H 1.809395 3.684708 3.830076 3.096727 0.000000 16 H 3.686158 1.808431 3.097636 3.830369 2.078810 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 1.448891 -0.713739 -0.253642 2 6 0 1.474934 0.656475 -0.252089 3 1 0 1.272788 -1.265070 -1.169456 4 1 0 1.322872 1.215099 -1.168193 5 1 0 1.997350 1.209072 0.518628 6 1 0 1.948256 -1.287594 0.516776 7 6 0 -0.351651 1.415391 0.504715 8 6 0 -0.417414 -1.403416 0.504398 9 6 0 -1.279419 -0.685218 -0.279643 10 6 0 -1.248024 0.738025 -0.278002 11 1 0 -0.209048 2.483139 0.395741 12 1 0 -0.317099 -2.475374 0.392086 13 1 0 -1.871927 -1.180898 -1.048134 14 1 0 -1.820072 1.261330 -1.043566 15 1 0 -0.020144 1.036735 1.466321 16 1 0 -0.066886 -1.041549 1.465381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4125929 3.8560779 2.4482171 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 144.1040147462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000074 -0.005493 -0.002872 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112957049404 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 0.006500515 -0.002895487 -0.002869456 2 6 0.006698417 0.002512374 -0.003159090 3 1 -0.000671641 -0.000385896 0.000009373 4 1 -0.000554021 0.000403268 -0.000029761 5 1 0.000131464 0.000142022 0.000399964 6 1 -0.000169699 -0.000161359 0.000378672 7 6 -0.003633719 0.005690549 0.005124675 8 6 -0.003226412 -0.005446356 0.004789190 9 6 -0.001637706 0.005917908 -0.003001770 10 6 -0.001991220 -0.005892651 -0.003158227 11 1 -0.000097395 0.000182194 0.000143226 12 1 -0.000259493 -0.000189935 0.000107714 13 1 -0.000365591 0.000123524 0.000167899 14 1 -0.000326112 -0.000106281 0.000132433 15 1 -0.000198733 -0.000231774 0.000503513 16 1 -0.000198655 0.000337902 0.000461644 ------------------------------------------------------------------- Cartesian Forces: Max 0.006698417 RMS 0.002711625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005296390 RMS 0.001230250 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 --- -0.03732 0.00170 0.00623 0.00850 0.01030 Eigenvalues --- 0.01191 0.01347 0.01507 0.01605 0.01878 Eigenvalues --- 0.02105 0.02321 0.02616 0.02667 0.03073 Eigenvalues --- 0.03385 0.04040 0.04387 0.04690 0.05424 Eigenvalues --- 0.05846 0.06087 0.06606 0.08093 0.09260 Eigenvalues --- 0.10752 0.10967 0.12141 0.21775 0.22646 Eigenvalues --- 0.25003 0.26086 0.26438 0.27083 0.27232 Eigenvalues --- 0.27337 0.27688 0.27917 0.40117 0.60436 Eigenvalues --- 0.61878 0.69213 Eigenvectors required to have negative eigenvalues: R4 R8 D42 D34 D43 1 0.53885 0.50205 -0.23565 0.20304 -0.19826 D35 D2 A34 D5 R9 1 0.16874 -0.16851 0.16668 0.16315 0.12912 RFO step: Lambda0=9.048656675D-04 Lambda=-5.56137553D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01202921 RMS(Int)= 0.00030578 Iteration 2 RMS(Cart)= 0.00021872 RMS(Int)= 0.00016947 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58980 0.00530 0.00000 0.02411 0.02409 2.61389 R2 2.04727 0.00029 0.00000 0.00012 0.00012 2.04740 R3 2.04599 0.00028 0.00000 0.00057 0.00057 2.04656 R4 4.02355 0.00507 0.00000 -0.06101 -0.06099 3.96257 R5 4.37506 0.00163 0.00000 0.02862 0.02846 4.40352 R6 2.04792 0.00030 0.00000 -0.00005 -0.00005 2.04786 R7 2.04605 0.00013 0.00000 0.00082 0.00080 2.04685 R8 4.00208 0.00467 0.00000 -0.05226 -0.05224 3.94984 R9 4.36391 0.00161 0.00000 0.03854 0.03829 4.40220 R10 4.22475 0.00091 0.00000 0.08637 0.08648 4.31123 R11 2.58758 0.00488 0.00000 0.02185 0.02188 2.60946 R12 2.04606 0.00015 0.00000 -0.00043 -0.00043 2.04562 R13 2.05100 0.00013 0.00000 0.00061 0.00090 2.05189 R14 2.58663 0.00475 0.00000 0.02190 0.02190 2.60854 R15 2.04560 0.00015 0.00000 -0.00042 -0.00042 2.04517 R16 2.05042 -0.00004 0.00000 0.00112 0.00139 2.05181 R17 2.69020 -0.00260 0.00000 -0.02913 -0.02912 2.66108 R18 2.05914 0.00002 0.00000 0.00012 0.00012 2.05927 R19 2.05900 0.00002 0.00000 0.00011 0.00011 2.05910 A1 2.10931 -0.00010 0.00000 -0.00573 -0.00602 2.10328 A2 2.11807 0.00036 0.00000 -0.01040 -0.01058 2.10749 A3 1.91783 -0.00056 0.00000 0.00173 0.00171 1.91954 A4 1.72457 -0.00016 0.00000 -0.00183 -0.00167 1.72290 A5 1.98970 -0.00009 0.00000 0.00127 0.00085 1.99056 A6 1.56443 0.00010 0.00000 0.01806 0.01831 1.58274 A7 2.03665 -0.00020 0.00000 0.01749 0.01736 2.05400 A8 1.55005 0.00004 0.00000 0.02048 0.02045 1.57050 A9 1.26461 0.00008 0.00000 0.02245 0.02263 1.28724 A10 2.10802 -0.00010 0.00000 -0.00540 -0.00567 2.10235 A11 2.11795 0.00041 0.00000 -0.01110 -0.01131 2.10664 A12 1.92016 -0.00043 0.00000 -0.00116 -0.00117 1.91899 A13 1.72458 -0.00001 0.00000 -0.00228 -0.00209 1.72249 A14 1.98926 -0.00009 0.00000 0.00083 0.00036 1.98962 A15 1.56714 0.00009 0.00000 0.01854 0.01877 1.58591 A16 2.04128 -0.00018 0.00000 0.01618 0.01604 2.05732 A17 1.54968 -0.00025 0.00000 0.02467 0.02466 1.57434 A18 1.75490 0.00043 0.00000 -0.00623 -0.00624 1.74866 A19 1.77606 0.00012 0.00000 0.00294 0.00288 1.77894 A20 2.11359 0.00019 0.00000 -0.00639 -0.00651 2.10708 A21 2.13391 0.00022 0.00000 -0.00987 -0.01016 2.12375 A22 1.97469 -0.00015 0.00000 0.00176 0.00123 1.97592 A23 1.74987 0.00043 0.00000 -0.00437 -0.00439 1.74548 A24 1.77481 0.00018 0.00000 0.00581 0.00580 1.78061 A25 2.11592 0.00020 0.00000 -0.00744 -0.00758 2.10834 A26 2.13621 0.00006 0.00000 -0.01102 -0.01143 2.12479 A27 1.97384 0.00002 0.00000 0.00317 0.00259 1.97643 A28 2.10600 0.00057 0.00000 -0.00125 -0.00130 2.10471 A29 2.10334 -0.00008 0.00000 -0.00744 -0.00744 2.09590 A30 2.05736 -0.00037 0.00000 0.01003 0.01005 2.06741 A31 2.10558 0.00058 0.00000 -0.00124 -0.00126 2.10432 A32 2.10336 -0.00008 0.00000 -0.00743 -0.00744 2.09592 A33 2.05757 -0.00038 0.00000 0.01006 0.01006 2.06763 A34 1.44362 0.00151 0.00000 -0.04033 -0.04028 1.40334 D1 -0.00341 -0.00003 0.00000 -0.00020 -0.00020 -0.00361 D2 -2.73400 -0.00067 0.00000 0.04487 0.04475 -2.68925 D3 1.78150 -0.00026 0.00000 0.01979 0.01992 1.80141 D4 2.24416 -0.00035 0.00000 0.01591 0.01568 2.25984 D5 2.73266 0.00044 0.00000 -0.04351 -0.04341 2.68925 D6 0.00206 -0.00019 0.00000 0.00155 0.00154 0.00361 D7 -1.76562 0.00021 0.00000 -0.02352 -0.02330 -1.78892 D8 -1.30296 0.00013 0.00000 -0.02741 -0.02753 -1.33049 D9 -1.78392 0.00027 0.00000 -0.02141 -0.02155 -1.80547 D10 1.76867 -0.00036 0.00000 0.02365 0.02341 1.79208 D11 0.00098 0.00004 0.00000 -0.00142 -0.00143 -0.00045 D12 0.46365 -0.00004 0.00000 -0.00530 -0.00567 0.45798 D13 -2.24559 0.00044 0.00000 -0.01824 -0.01800 -2.26359 D14 1.30700 -0.00019 0.00000 0.02682 0.02696 1.33395 D15 -0.46069 0.00021 0.00000 0.00175 0.00212 -0.45857 D16 0.00198 0.00013 0.00000 -0.00214 -0.00212 -0.00015 D17 0.90364 -0.00071 0.00000 0.00550 0.00555 0.90918 D18 3.08772 -0.00026 0.00000 -0.00210 -0.00223 3.08549 D19 -1.24126 -0.00053 0.00000 0.00364 0.00376 -1.23750 D20 0.94283 -0.00008 0.00000 -0.00396 -0.00402 0.93881 D21 3.05197 -0.00043 0.00000 0.00316 0.00313 3.05510 D22 -1.04713 0.00002 0.00000 -0.00444 -0.00465 -1.05178 D23 -0.90530 0.00066 0.00000 -0.00358 -0.00361 -0.90891 D24 -3.08924 0.00024 0.00000 0.00467 0.00480 -3.08445 D25 1.23989 0.00049 0.00000 -0.00173 -0.00188 1.23802 D26 -0.94405 0.00007 0.00000 0.00652 0.00652 -0.93752 D27 -3.05384 0.00041 0.00000 -0.00168 -0.00159 -3.05544 D28 1.04540 -0.00001 0.00000 0.00657 0.00681 1.05221 D29 0.88071 0.00033 0.00000 -0.02188 -0.02173 0.85898 D30 1.03344 0.00000 0.00000 0.00591 0.00595 1.03939 D31 -1.90885 -0.00063 0.00000 -0.00341 -0.00336 -1.91221 D32 2.96658 0.00054 0.00000 0.00238 0.00234 2.96892 D33 0.02428 -0.00009 0.00000 -0.00694 -0.00696 0.01732 D34 -0.56849 0.00132 0.00000 -0.04212 -0.04212 -0.61061 D35 2.77240 0.00069 0.00000 -0.05144 -0.05142 2.72098 D36 2.14313 -0.00062 0.00000 0.01577 0.01578 2.15891 D37 -1.36354 0.00017 0.00000 -0.02696 -0.02701 -1.39054 D38 -1.03295 0.00006 0.00000 -0.00324 -0.00325 -1.03621 D39 1.91047 0.00072 0.00000 0.00583 0.00580 1.91627 D40 -2.96192 -0.00056 0.00000 -0.00422 -0.00417 -2.96609 D41 -0.01850 0.00010 0.00000 0.00486 0.00488 -0.01361 D42 0.56138 -0.00146 0.00000 0.04423 0.04420 0.60557 D43 -2.77839 -0.00080 0.00000 0.05330 0.05325 -2.72514 D44 0.00388 -0.00001 0.00000 -0.00349 -0.00349 0.00039 D45 2.95128 0.00064 0.00000 0.00368 0.00373 2.95501 D46 -2.94463 -0.00068 0.00000 -0.01043 -0.01049 -2.95512 D47 0.00277 -0.00003 0.00000 -0.00326 -0.00326 -0.00049 Item Value Threshold Converged? Maximum Force 0.005296 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.049803 0.001800 NO RMS Displacement 0.012038 0.001200 NO Predicted change in Energy= 1.798881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424357 -0.728044 -0.236605 2 6 0 1.460719 0.654688 -0.234352 3 1 0 1.266646 -1.272618 -1.159861 4 1 0 1.335129 1.208974 -1.157045 5 1 0 2.005908 1.192314 0.531766 6 1 0 1.937346 -1.296702 0.529122 7 6 0 -0.341009 1.414275 0.504297 8 6 0 -0.420120 -1.397547 0.502760 9 6 0 -1.277760 -0.670514 -0.298065 10 6 0 -1.238567 0.737123 -0.297356 11 1 0 -0.196106 2.481290 0.393473 12 1 0 -0.332231 -2.470312 0.389903 13 1 0 -1.867797 -1.173099 -1.064060 14 1 0 -1.799207 1.272687 -1.062960 15 1 0 -0.061080 1.044047 1.485912 16 1 0 -0.116089 -1.043538 1.483139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383212 0.000000 3 H 1.083436 2.146798 0.000000 4 H 2.146441 1.083683 2.482538 0.000000 5 H 2.148574 1.083147 3.079610 1.817224 0.000000 6 H 1.082991 2.148951 1.817439 3.079649 2.489962 7 C 2.873148 2.090167 3.545894 2.368891 2.357549 8 C 2.096900 2.879681 2.371728 3.553843 3.548779 9 C 2.703427 3.042941 2.753039 3.331292 3.865387 10 C 3.039994 2.701279 3.325517 2.754200 3.379535 11 H 3.650031 2.544741 4.317907 2.523405 2.555279 12 H 2.552177 3.656500 2.528368 4.325538 4.347625 13 H 3.423599 3.886933 3.137486 3.992700 4.811177 14 H 3.882931 3.419888 3.985903 3.136395 4.126562 15 H 2.883383 2.329546 3.758977 2.993630 2.281407 16 H 2.330243 2.884453 2.991636 3.761704 3.225990 6 7 8 9 10 6 H 0.000000 7 C 3.541315 0.000000 8 C 2.359769 2.812935 0.000000 9 C 3.378351 2.422319 1.380378 0.000000 10 C 3.860820 1.380866 2.422160 1.408183 0.000000 11 H 4.340881 1.082498 3.886838 3.403244 2.146180 12 H 2.558852 3.886280 1.082259 2.146298 3.403147 13 H 4.127060 3.389001 2.145011 1.089718 2.152374 14 H 4.806071 2.145387 3.388733 2.152441 1.089631 15 H 3.223083 1.085816 2.656479 2.757282 2.158870 16 H 2.278340 2.655101 1.085772 2.159007 2.756968 11 12 13 14 15 11 H 0.000000 12 H 4.953474 0.000000 13 H 4.274753 2.480873 0.000000 14 H 2.480293 4.274677 2.446747 0.000000 15 H 1.810338 3.691271 3.831751 3.093559 0.000000 16 H 3.690283 1.810406 3.094106 3.831502 2.088312 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 1.427861 -0.722749 -0.255288 2 6 0 1.459066 0.660110 -0.253442 3 1 0 1.260327 -1.267915 -1.176461 4 1 0 1.319537 1.213916 -1.174419 5 1 0 2.012047 1.199780 0.505621 6 1 0 1.952788 -1.289476 0.503752 7 6 0 -0.335844 1.412940 0.508361 8 6 0 -0.404427 -1.399159 0.507720 9 6 0 -1.275019 -0.675350 -0.281972 10 6 0 -1.241097 0.732424 -0.281707 11 1 0 -0.196380 2.480491 0.395727 12 1 0 -0.313977 -2.471587 0.393695 13 1 0 -1.872976 -1.180147 -1.040334 14 1 0 -1.813546 1.265878 -1.040011 15 1 0 -0.041923 1.043770 1.486276 16 1 0 -0.089136 -1.044007 1.484121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4142929 3.9046051 2.4741570 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 144.2498603315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000097 -0.001119 0.000995 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112628714577 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 -0.004872858 -0.007341995 0.002025616 2 6 -0.004495195 0.007462456 0.001962165 3 1 0.000382479 0.000002562 -0.000357844 4 1 0.000354257 -0.000030725 -0.000339907 5 1 0.000569376 -0.000031334 -0.000020368 6 1 0.000616319 0.000012194 -0.000068246 7 6 0.007836665 0.000736432 0.000687648 8 6 0.008011602 -0.000998920 0.000748401 9 6 -0.003064806 0.005057136 -0.003106415 10 6 -0.003248419 -0.004852940 -0.003051161 11 1 -0.000165627 0.000143885 0.000167485 12 1 -0.000179275 -0.000149192 0.000152957 13 1 -0.000341810 -0.000028926 0.000229700 14 1 -0.000345399 0.000050515 0.000236437 15 1 -0.000477764 0.000015529 0.000365144 16 1 -0.000579544 -0.000046676 0.000368390 ------------------------------------------------------------------- Cartesian Forces: Max 0.008011602 RMS 0.002814637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005832825 RMS 0.001129093 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 --- -0.07798 0.00171 0.00768 0.00895 0.01032 Eigenvalues --- 0.01293 0.01418 0.01514 0.01669 0.01909 Eigenvalues --- 0.02104 0.02365 0.02634 0.02834 0.03203 Eigenvalues --- 0.03373 0.04059 0.04411 0.04782 0.05426 Eigenvalues --- 0.05838 0.06228 0.06600 0.08079 0.09262 Eigenvalues --- 0.10753 0.10970 0.12137 0.21734 0.22615 Eigenvalues --- 0.24984 0.26085 0.26435 0.27078 0.27228 Eigenvalues --- 0.27326 0.27687 0.27914 0.39577 0.60431 Eigenvalues --- 0.61848 0.68047 Eigenvectors required to have negative eigenvalues: R4 R8 D42 D43 D34 1 0.54893 0.49717 -0.22752 -0.21027 0.19072 A34 D35 D2 D5 R17 1 0.18092 0.17570 -0.15279 0.14490 0.13478 RFO step: Lambda0=7.148363987D-04 Lambda=-2.00402350D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00687732 RMS(Int)= 0.00007248 Iteration 2 RMS(Cart)= 0.00005646 RMS(Int)= 0.00004060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61389 0.00583 0.00000 -0.00353 -0.00354 2.61036 R2 2.04740 0.00025 0.00000 -0.00024 -0.00024 2.04716 R3 2.04656 0.00024 0.00000 -0.00036 -0.00036 2.04620 R4 3.96257 -0.00380 0.00000 0.04036 0.04037 4.00294 R5 4.40352 -0.00058 0.00000 0.00523 0.00519 4.40871 R6 2.04786 0.00023 0.00000 -0.00043 -0.00043 2.04743 R7 2.04685 0.00043 0.00000 -0.00029 -0.00031 2.04654 R8 3.94984 -0.00331 0.00000 0.04541 0.04543 3.99527 R9 4.40220 -0.00088 0.00000 0.00035 0.00032 4.40252 R10 4.31123 -0.00013 0.00000 -0.01816 -0.01817 4.29306 R11 2.60946 0.00512 0.00000 -0.00271 -0.00270 2.60676 R12 2.04562 0.00010 0.00000 -0.00089 -0.00089 2.04474 R13 2.05189 0.00027 0.00000 -0.00046 -0.00039 2.05151 R14 2.60854 0.00526 0.00000 -0.00223 -0.00224 2.60630 R15 2.04517 0.00012 0.00000 -0.00067 -0.00067 2.04450 R16 2.05181 0.00033 0.00000 -0.00050 -0.00047 2.05134 R17 2.66108 -0.00234 0.00000 0.00547 0.00548 2.66656 R18 2.05927 0.00004 0.00000 0.00012 0.00012 2.05939 R19 2.05910 0.00004 0.00000 0.00019 0.00019 2.05929 A1 2.10328 0.00001 0.00000 0.00322 0.00313 2.10642 A2 2.10749 -0.00019 0.00000 0.00308 0.00303 2.11051 A3 1.91954 0.00001 0.00000 -0.00198 -0.00198 1.91756 A4 1.72290 -0.00024 0.00000 -0.00148 -0.00144 1.72146 A5 1.99056 0.00006 0.00000 0.00263 0.00252 1.99308 A6 1.58274 0.00007 0.00000 -0.01215 -0.01211 1.57063 A7 2.05400 0.00028 0.00000 -0.01275 -0.01277 2.04123 A8 1.57050 0.00023 0.00000 -0.00700 -0.00699 1.56350 A9 1.28724 0.00023 0.00000 -0.00578 -0.00577 1.28147 A10 2.10235 0.00002 0.00000 0.00358 0.00348 2.10583 A11 2.10664 -0.00023 0.00000 0.00329 0.00323 2.10987 A12 1.91899 0.00000 0.00000 -0.00023 -0.00023 1.91875 A13 1.72249 -0.00025 0.00000 -0.00062 -0.00055 1.72194 A14 1.98962 0.00007 0.00000 0.00357 0.00339 1.99301 A15 1.58591 0.00004 0.00000 -0.01375 -0.01369 1.57222 A16 2.05732 0.00027 0.00000 -0.01367 -0.01372 2.04360 A17 1.57434 0.00031 0.00000 -0.01043 -0.01043 1.56391 A18 1.74866 -0.00046 0.00000 -0.00380 -0.00382 1.74484 A19 1.77894 0.00012 0.00000 0.00448 0.00448 1.78342 A20 2.10708 0.00010 0.00000 0.00393 0.00390 2.11097 A21 2.12375 -0.00043 0.00000 0.00202 0.00187 2.12562 A22 1.97592 0.00005 0.00000 0.00237 0.00230 1.97823 A23 1.74548 -0.00040 0.00000 -0.00239 -0.00241 1.74307 A24 1.78061 0.00011 0.00000 0.00197 0.00196 1.78257 A25 2.10834 0.00003 0.00000 0.00314 0.00312 2.11146 A26 2.12479 -0.00049 0.00000 0.00098 0.00091 2.12570 A27 1.97643 0.00002 0.00000 0.00246 0.00239 1.97882 A28 2.10471 0.00013 0.00000 0.00319 0.00317 2.10788 A29 2.09590 -0.00001 0.00000 0.00079 0.00079 2.09669 A30 2.06741 -0.00010 0.00000 -0.00270 -0.00270 2.06471 A31 2.10432 0.00009 0.00000 0.00328 0.00328 2.10760 A32 2.09592 0.00000 0.00000 0.00080 0.00078 2.09670 A33 2.06763 -0.00008 0.00000 -0.00268 -0.00269 2.06494 A34 1.40334 -0.00109 0.00000 0.01919 0.01924 1.42258 D1 -0.00361 0.00000 0.00000 0.00149 0.00150 -0.00211 D2 -2.68925 0.00034 0.00000 -0.02600 -0.02601 -2.71526 D3 1.80141 0.00007 0.00000 -0.01428 -0.01425 1.78716 D4 2.25984 0.00015 0.00000 -0.01503 -0.01508 2.24476 D5 2.68925 -0.00029 0.00000 0.02532 0.02534 2.71459 D6 0.00361 0.00005 0.00000 -0.00217 -0.00217 0.00144 D7 -1.78892 -0.00023 0.00000 0.00955 0.00959 -1.77933 D8 -1.33049 -0.00014 0.00000 0.00880 0.00877 -1.32172 D9 -1.80547 -0.00009 0.00000 0.01663 0.01662 -1.78885 D10 1.79208 0.00025 0.00000 -0.01086 -0.01089 1.78119 D11 -0.00045 -0.00003 0.00000 0.00086 0.00087 0.00042 D12 0.45798 0.00006 0.00000 0.00011 0.00005 0.45803 D13 -2.26359 -0.00017 0.00000 0.01778 0.01781 -2.24578 D14 1.33395 0.00017 0.00000 -0.00971 -0.00970 1.32426 D15 -0.45857 -0.00010 0.00000 0.00201 0.00206 -0.45651 D16 -0.00015 -0.00002 0.00000 0.00126 0.00124 0.00109 D17 0.90918 0.00014 0.00000 -0.00185 -0.00184 0.90735 D18 3.08549 0.00005 0.00000 0.00135 0.00134 3.08683 D19 -1.23750 0.00010 0.00000 0.00049 0.00050 -1.23700 D20 0.93881 0.00002 0.00000 0.00369 0.00368 0.94249 D21 3.05510 0.00003 0.00000 -0.00199 -0.00200 3.05310 D22 -1.05178 -0.00005 0.00000 0.00121 0.00118 -1.05060 D23 -0.90891 -0.00012 0.00000 0.00096 0.00092 -0.90799 D24 -3.08445 -0.00010 0.00000 -0.00349 -0.00348 -3.08793 D25 1.23802 -0.00008 0.00000 -0.00127 -0.00133 1.23669 D26 -0.93752 -0.00006 0.00000 -0.00572 -0.00573 -0.94325 D27 -3.05544 0.00000 0.00000 0.00196 0.00195 -3.05349 D28 1.05221 0.00002 0.00000 -0.00249 -0.00245 1.04976 D29 0.85898 -0.00035 0.00000 0.01233 0.01227 0.87124 D30 1.03939 0.00019 0.00000 0.00032 0.00035 1.03974 D31 -1.91221 0.00012 0.00000 -0.00800 -0.00798 -1.92019 D32 2.96892 0.00006 0.00000 0.00481 0.00482 2.97374 D33 0.01732 -0.00001 0.00000 -0.00351 -0.00351 0.01381 D34 -0.61061 -0.00067 0.00000 0.02804 0.02804 -0.58257 D35 2.72098 -0.00075 0.00000 0.01972 0.01971 2.74069 D36 2.15891 0.00034 0.00000 -0.01720 -0.01718 2.14173 D37 -1.39054 -0.00032 0.00000 0.00480 0.00481 -1.38574 D38 -1.03621 -0.00036 0.00000 -0.00383 -0.00386 -1.04007 D39 1.91627 -0.00027 0.00000 0.00384 0.00382 1.92010 D40 -2.96609 -0.00022 0.00000 -0.00587 -0.00588 -2.97197 D41 -0.01361 -0.00013 0.00000 0.00180 0.00181 -0.01181 D42 0.60557 0.00099 0.00000 -0.02476 -0.02476 0.58081 D43 -2.72514 0.00108 0.00000 -0.01709 -0.01707 -2.74221 D44 0.00039 0.00002 0.00000 0.00129 0.00129 0.00169 D45 2.95501 0.00011 0.00000 0.00983 0.00983 2.96485 D46 -2.95512 -0.00007 0.00000 -0.00662 -0.00661 -2.96173 D47 -0.00049 0.00001 0.00000 0.00193 0.00193 0.00143 Item Value Threshold Converged? Maximum Force 0.005833 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.026685 0.001800 NO RMS Displacement 0.006879 0.001200 NO Predicted change in Energy= 2.602373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438478 -0.728656 -0.238863 2 6 0 1.474350 0.652219 -0.237433 3 1 0 1.269790 -1.276401 -1.158143 4 1 0 1.336236 1.209367 -1.156337 5 1 0 2.007864 1.193694 0.533944 6 1 0 1.941708 -1.299158 0.531683 7 6 0 -0.349928 1.419985 0.505817 8 6 0 -0.427867 -1.401091 0.503857 9 6 0 -1.278850 -0.671286 -0.299502 10 6 0 -1.240705 0.739278 -0.297924 11 1 0 -0.208416 2.487484 0.399953 12 1 0 -0.342730 -2.474122 0.394902 13 1 0 -1.870802 -1.171249 -1.065824 14 1 0 -1.805722 1.272434 -1.062134 15 1 0 -0.052520 1.041010 1.478688 16 1 0 -0.110747 -1.040484 1.477387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381342 0.000000 3 H 1.083308 2.146888 0.000000 4 H 2.146659 1.083454 2.486657 0.000000 5 H 2.148688 1.082984 3.083712 1.818895 0.000000 6 H 1.082800 2.148915 1.818655 3.083619 2.493731 7 C 2.893026 2.114208 3.558476 2.377028 2.368794 8 C 2.118265 2.895518 2.379040 3.561291 3.559017 9 C 2.718609 3.055426 2.756628 3.333121 3.869790 10 C 3.055542 2.717124 3.332495 2.756534 3.384037 11 H 3.669319 2.570245 4.333542 2.538025 2.569776 12 H 2.573133 3.670918 2.539036 4.335131 4.358612 13 H 3.439635 3.898886 3.143708 3.995074 4.816251 14 H 3.899611 3.438556 3.995567 3.144002 4.134864 15 H 2.881800 2.329713 3.751237 2.983344 2.271792 16 H 2.332991 2.884161 2.984553 3.753943 3.220272 6 7 8 9 10 6 H 0.000000 7 C 3.556122 0.000000 8 C 2.371930 2.822153 0.000000 9 C 3.384831 2.425870 1.379192 0.000000 10 C 3.869267 1.379437 2.425848 1.411080 0.000000 11 H 4.356495 1.082029 3.896148 3.407770 2.146830 12 H 2.572529 3.895693 1.081904 2.146796 3.407683 13 H 4.135653 3.390812 2.144478 1.089781 2.153324 14 H 4.816282 2.144662 3.390951 2.153428 1.089732 15 H 3.217165 1.085611 2.656133 2.756411 2.158513 16 H 2.274607 2.656137 1.085525 2.158264 2.756100 11 12 13 14 15 11 H 0.000000 12 H 4.963427 0.000000 13 H 4.277658 2.483184 0.000000 14 H 2.483028 4.277848 2.444553 0.000000 15 H 1.811149 3.689847 3.830769 3.095650 0.000000 16 H 3.690117 1.811328 3.095613 3.830365 2.082309 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 1.453012 -0.700298 -0.254035 2 6 0 1.461603 0.681017 -0.253563 3 1 0 1.285186 -1.251844 -1.171198 4 1 0 1.302511 1.234753 -1.171136 5 1 0 1.992678 1.233409 0.511733 6 1 0 1.975776 -1.260265 0.511217 7 6 0 -0.369293 1.413058 0.509204 8 6 0 -0.391485 -1.409008 0.509251 9 6 0 -1.265418 -0.696660 -0.285087 10 6 0 -1.255141 0.714382 -0.284505 11 1 0 -0.250065 2.483078 0.401366 12 1 0 -0.286351 -2.480216 0.399815 13 1 0 -1.855681 -1.208700 -1.044710 14 1 0 -1.838867 1.235795 -1.042732 15 1 0 -0.053881 1.040641 1.478933 16 1 0 -0.070974 -1.041597 1.479120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3979699 3.8641797 2.4537869 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 144.0335126767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000234 0.001235 -0.007954 Ang= 0.92 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) = 0.112859878308 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 0.000421096 0.000219350 -0.000181111 2 6 0.000596165 -0.000240116 -0.000259600 3 1 -0.000072965 0.000013595 0.000040694 4 1 -0.000076247 -0.000007587 0.000062904 5 1 -0.000080961 -0.000004191 -0.000028671 6 1 -0.000112116 0.000001152 0.000018141 7 6 -0.000503536 0.000113021 0.000264760 8 6 -0.000333363 -0.000068733 0.000197657 9 6 -0.000044694 -0.000516664 -0.000024306 10 6 0.000050679 0.000534334 0.000020743 11 1 0.000081110 -0.000055491 -0.000047174 12 1 0.000059086 0.000026273 -0.000013415 13 1 0.000008424 -0.000012354 -0.000012231 14 1 0.000028650 0.000009633 -0.000028130 15 1 -0.000046288 -0.000004667 0.000010782 16 1 0.000024960 -0.000007557 -0.000021043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596165 RMS 0.000196166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469769 RMS 0.000073338 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08547 0.00171 0.00788 0.00927 0.01032 Eigenvalues --- 0.01313 0.01450 0.01520 0.01694 0.01898 Eigenvalues --- 0.02106 0.02432 0.02634 0.02865 0.03309 Eigenvalues --- 0.03425 0.04092 0.04406 0.04748 0.05434 Eigenvalues --- 0.05844 0.06198 0.06611 0.08083 0.09223 Eigenvalues --- 0.10754 0.10972 0.12139 0.21756 0.22629 Eigenvalues --- 0.24990 0.26085 0.26435 0.27081 0.27228 Eigenvalues --- 0.27323 0.27688 0.27914 0.39497 0.60435 Eigenvalues --- 0.61841 0.67858 Eigenvectors required to have negative eigenvalues: R4 R8 D42 D43 D34 1 0.54816 0.50267 -0.22228 -0.20821 0.18736 A34 D35 D2 R17 D5 1 0.18443 0.17506 -0.15097 0.14430 0.14248 RFO step: Lambda0=3.290889460D-06 Lambda=-2.76071693D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126119 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61036 -0.00012 0.00000 0.00080 0.00080 2.61115 R2 2.04716 -0.00003 0.00000 -0.00002 -0.00002 2.04714 R3 2.04620 -0.00004 0.00000 -0.00008 -0.00008 2.04611 R4 4.00294 0.00027 0.00000 -0.00481 -0.00481 3.99813 R5 4.40871 0.00005 0.00000 0.00005 0.00005 4.40876 R6 2.04743 -0.00005 0.00000 -0.00016 -0.00016 2.04727 R7 2.04654 -0.00009 0.00000 -0.00027 -0.00027 2.04627 R8 3.99527 0.00032 0.00000 -0.00093 -0.00093 3.99434 R9 4.40252 0.00013 0.00000 0.00493 0.00493 4.40745 R10 4.29306 0.00005 0.00000 0.00583 0.00583 4.29890 R11 2.60676 -0.00006 0.00000 0.00075 0.00075 2.60751 R12 2.04474 -0.00004 0.00000 -0.00017 -0.00017 2.04457 R13 2.05151 -0.00003 0.00000 -0.00003 -0.00003 2.05148 R14 2.60630 -0.00001 0.00000 0.00093 0.00093 2.60722 R15 2.04450 -0.00002 0.00000 -0.00003 -0.00003 2.04447 R16 2.05134 -0.00003 0.00000 0.00003 0.00004 2.05138 R17 2.66656 0.00047 0.00000 0.00019 0.00019 2.66675 R18 2.05939 0.00001 0.00000 -0.00021 -0.00021 2.05918 R19 2.05929 0.00001 0.00000 -0.00016 -0.00016 2.05914 A1 2.10642 0.00002 0.00000 -0.00054 -0.00054 2.10588 A2 2.11051 0.00000 0.00000 -0.00018 -0.00018 2.11033 A3 1.91756 0.00003 0.00000 0.00022 0.00021 1.91778 A4 1.72146 0.00002 0.00000 -0.00034 -0.00034 1.72112 A5 1.99308 0.00000 0.00000 0.00035 0.00035 1.99342 A6 1.57063 -0.00002 0.00000 0.00095 0.00096 1.57158 A7 2.04123 -0.00004 0.00000 0.00116 0.00116 2.04239 A8 1.56350 -0.00005 0.00000 -0.00015 -0.00015 1.56336 A9 1.28147 -0.00004 0.00000 0.00022 0.00022 1.28169 A10 2.10583 0.00002 0.00000 -0.00019 -0.00019 2.10564 A11 2.10987 0.00000 0.00000 0.00016 0.00016 2.11004 A12 1.91875 0.00000 0.00000 -0.00081 -0.00081 1.91794 A13 1.72194 0.00000 0.00000 -0.00102 -0.00102 1.72092 A14 1.99301 0.00000 0.00000 0.00025 0.00025 1.99326 A15 1.57222 -0.00002 0.00000 0.00041 0.00041 1.57263 A16 2.04360 -0.00004 0.00000 0.00008 0.00008 2.04368 A17 1.56391 -0.00004 0.00000 -0.00003 -0.00003 1.56388 A18 1.74484 0.00005 0.00000 -0.00041 -0.00041 1.74443 A19 1.78342 -0.00005 0.00000 -0.00246 -0.00246 1.78096 A20 2.11097 -0.00001 0.00000 0.00016 0.00015 2.11113 A21 2.12562 0.00004 0.00000 -0.00059 -0.00059 2.12503 A22 1.97823 0.00001 0.00000 0.00039 0.00039 1.97862 A23 1.74307 0.00005 0.00000 0.00067 0.00067 1.74374 A24 1.78257 -0.00004 0.00000 -0.00134 -0.00134 1.78124 A25 2.11146 -0.00001 0.00000 -0.00010 -0.00010 2.11136 A26 2.12570 0.00003 0.00000 -0.00037 -0.00037 2.12532 A27 1.97882 0.00001 0.00000 -0.00016 -0.00016 1.97867 A28 2.10788 -0.00007 0.00000 -0.00110 -0.00110 2.10678 A29 2.09669 0.00002 0.00000 0.00026 0.00026 2.09695 A30 2.06471 0.00005 0.00000 0.00070 0.00070 2.06541 A31 2.10760 -0.00004 0.00000 -0.00089 -0.00089 2.10672 A32 2.09670 0.00001 0.00000 0.00023 0.00023 2.09693 A33 2.06494 0.00003 0.00000 0.00054 0.00054 2.06547 A34 1.42258 0.00007 0.00000 -0.00318 -0.00318 1.41940 D1 -0.00211 0.00001 0.00000 0.00106 0.00106 -0.00106 D2 -2.71526 -0.00005 0.00000 0.00041 0.00041 -2.71485 D3 1.78716 0.00000 0.00000 0.00093 0.00093 1.78808 D4 2.24476 -0.00003 0.00000 0.00013 0.00013 2.24489 D5 2.71459 0.00006 0.00000 0.00010 0.00010 2.71469 D6 0.00144 0.00000 0.00000 -0.00054 -0.00054 0.00090 D7 -1.77933 0.00005 0.00000 -0.00003 -0.00003 -1.77936 D8 -1.32172 0.00002 0.00000 -0.00082 -0.00082 -1.32255 D9 -1.78885 0.00001 0.00000 -0.00003 -0.00003 -1.78888 D10 1.78119 -0.00005 0.00000 -0.00067 -0.00068 1.78052 D11 0.00042 0.00000 0.00000 -0.00016 -0.00016 0.00026 D12 0.45803 -0.00002 0.00000 -0.00095 -0.00095 0.45708 D13 -2.24578 0.00003 0.00000 0.00016 0.00016 -2.24562 D14 1.32426 -0.00003 0.00000 -0.00048 -0.00048 1.32377 D15 -0.45651 0.00002 0.00000 0.00003 0.00003 -0.45648 D16 0.00109 -0.00001 0.00000 -0.00076 -0.00076 0.00033 D17 0.90735 0.00003 0.00000 0.00129 0.00129 0.90863 D18 3.08683 0.00003 0.00000 0.00095 0.00095 3.08778 D19 -1.23700 0.00002 0.00000 0.00141 0.00141 -1.23559 D20 0.94249 0.00002 0.00000 0.00107 0.00107 0.94356 D21 3.05310 0.00002 0.00000 0.00107 0.00107 3.05417 D22 -1.05060 0.00002 0.00000 0.00073 0.00073 -1.04987 D23 -0.90799 -0.00004 0.00000 -0.00119 -0.00119 -0.90918 D24 -3.08793 -0.00002 0.00000 -0.00030 -0.00031 -3.08823 D25 1.23669 -0.00002 0.00000 -0.00142 -0.00142 1.23527 D26 -0.94325 0.00000 0.00000 -0.00053 -0.00053 -0.94378 D27 -3.05349 -0.00002 0.00000 -0.00117 -0.00117 -3.05466 D28 1.04976 0.00000 0.00000 -0.00028 -0.00029 1.04948 D29 0.87124 0.00004 0.00000 -0.00002 -0.00002 0.87122 D30 1.03974 -0.00001 0.00000 0.00145 0.00145 1.04119 D31 -1.92019 0.00000 0.00000 0.00218 0.00218 -1.91801 D32 2.97374 -0.00005 0.00000 -0.00182 -0.00182 2.97191 D33 0.01381 -0.00003 0.00000 -0.00110 -0.00110 0.01271 D34 -0.58257 0.00004 0.00000 -0.00187 -0.00187 -0.58444 D35 2.74069 0.00006 0.00000 -0.00114 -0.00114 2.73954 D36 2.14173 -0.00002 0.00000 0.00137 0.00137 2.14310 D37 -1.38574 0.00006 0.00000 0.00130 0.00130 -1.38444 D38 -1.04007 0.00003 0.00000 -0.00020 -0.00020 -1.04027 D39 1.92010 0.00001 0.00000 -0.00098 -0.00098 1.91911 D40 -2.97197 0.00005 0.00000 0.00102 0.00102 -2.97095 D41 -0.01181 0.00003 0.00000 0.00024 0.00024 -0.01157 D42 0.58081 -0.00005 0.00000 0.00290 0.00290 0.58371 D43 -2.74221 -0.00007 0.00000 0.00212 0.00212 -2.74009 D44 0.00169 -0.00001 0.00000 -0.00157 -0.00157 0.00012 D45 2.96485 -0.00003 0.00000 -0.00231 -0.00231 2.96254 D46 -2.96173 0.00001 0.00000 -0.00076 -0.00076 -2.96249 D47 0.00143 -0.00001 0.00000 -0.00150 -0.00150 -0.00007 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.005088 0.001800 NO RMS Displacement 0.001261 0.001200 NO Predicted change in Energy= 2.651285D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437242 -0.728941 -0.239123 2 6 0 1.473839 0.652337 -0.237704 3 1 0 1.268560 -1.276109 -1.158736 4 1 0 1.335353 1.209341 -1.156537 5 1 0 2.007564 1.193621 0.533460 6 1 0 1.940686 -1.299516 0.531169 7 6 0 -0.349775 1.419264 0.506640 8 6 0 -0.426530 -1.400047 0.504013 9 6 0 -1.278901 -0.671317 -0.299692 10 6 0 -1.240607 0.739345 -0.298385 11 1 0 -0.206031 2.486327 0.400316 12 1 0 -0.340094 -2.472977 0.395271 13 1 0 -1.870560 -1.171998 -1.065616 14 1 0 -1.804108 1.272849 -1.063350 15 1 0 -0.055212 1.040039 1.480263 16 1 0 -0.111284 -1.039192 1.478080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381764 0.000000 3 H 1.083298 2.146938 0.000000 4 H 2.146851 1.083368 2.486348 0.000000 5 H 2.149046 1.082841 3.083702 1.818847 0.000000 6 H 1.082757 2.149150 1.818813 3.083690 2.494035 7 C 2.892124 2.113716 3.557741 2.376948 2.368266 8 C 2.115722 2.893756 2.377693 3.559573 3.557076 9 C 2.717429 3.055075 2.755593 3.332474 3.869495 10 C 3.054546 2.716518 3.331393 2.755520 3.383629 11 H 3.667040 2.567597 4.331396 2.535814 2.566870 12 H 2.569638 3.668596 2.536769 4.332978 4.355977 13 H 3.438160 3.898543 3.142227 3.994611 4.815916 14 H 3.897802 3.436810 3.993441 3.141485 4.133391 15 H 2.883227 2.332321 3.752496 2.985808 2.274878 16 H 2.333018 2.884060 2.985448 3.753647 3.219825 6 7 8 9 10 6 H 0.000000 7 C 3.555079 0.000000 8 C 2.369506 2.820357 0.000000 9 C 3.383890 2.425691 1.379683 0.000000 10 C 3.868558 1.379832 2.425605 1.411182 0.000000 11 H 4.354094 1.081939 3.894005 3.407606 2.147203 12 H 2.568548 3.893846 1.081885 2.147163 3.407505 13 H 4.134197 3.391079 2.144986 1.089670 2.153768 14 H 4.814877 2.145085 3.390976 2.153787 1.089648 15 H 3.218370 1.085597 2.654234 2.755793 2.158511 16 H 2.274860 2.654163 1.085543 2.158503 2.755793 11 12 13 14 15 11 H 0.000000 12 H 4.961119 0.000000 13 H 4.278196 2.483760 0.000000 14 H 2.483687 4.278098 2.445751 0.000000 15 H 1.811293 3.687770 3.830156 3.095611 0.000000 16 H 3.687796 1.811235 3.095656 3.830151 2.079988 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 1.452972 -0.698221 -0.254204 2 6 0 1.459957 0.683525 -0.253932 3 1 0 1.286040 -1.249591 -1.171623 4 1 0 1.299544 1.236721 -1.171499 5 1 0 1.990334 1.236723 0.511064 6 1 0 1.976908 -1.257276 0.510852 7 6 0 -0.371454 1.411765 0.509872 8 6 0 -0.387764 -1.408545 0.509608 9 6 0 -1.264281 -0.698876 -0.285132 10 6 0 -1.256231 0.712283 -0.285007 11 1 0 -0.251791 2.481581 0.401407 12 1 0 -0.279534 -2.479460 0.400509 13 1 0 -1.853389 -1.212717 -1.044278 14 1 0 -1.839353 1.232993 -1.044060 15 1 0 -0.058224 1.039695 1.480424 16 1 0 -0.069720 -1.040261 1.479979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993264 3.8661452 2.4557169 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 144.0480354429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 -0.000059 -0.000850 Ang= 0.10 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) = 0.112860277361 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 -0.000018413 0.000040246 0.000005187 2 6 0.000037119 -0.000054676 -0.000007897 3 1 0.000012736 0.000000675 -0.000002952 4 1 0.000003746 -0.000004063 0.000006951 5 1 0.000019196 -0.000007335 -0.000017135 6 1 0.000018525 0.000002551 -0.000006585 7 6 -0.000066576 -0.000000825 -0.000014468 8 6 0.000008685 -0.000005551 0.000003109 9 6 0.000007746 0.000047778 -0.000008970 10 6 0.000028387 -0.000017522 0.000027465 11 1 -0.000014352 0.000000683 0.000001627 12 1 -0.000015833 -0.000007919 0.000001954 13 1 0.000000535 -0.000001084 0.000001544 14 1 -0.000003860 0.000002119 0.000005053 15 1 -0.000011185 0.000008655 0.000002148 16 1 -0.000006456 -0.000003733 0.000002970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066576 RMS 0.000019185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045046 RMS 0.000009697 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08413 0.00171 0.00757 0.00885 0.00979 Eigenvalues --- 0.01343 0.01447 0.01531 0.01706 0.01934 Eigenvalues --- 0.02104 0.02450 0.02628 0.02846 0.03337 Eigenvalues --- 0.03474 0.04124 0.04401 0.04685 0.05433 Eigenvalues --- 0.05845 0.06157 0.06590 0.08071 0.09156 Eigenvalues --- 0.10750 0.10972 0.12140 0.21753 0.22627 Eigenvalues --- 0.24989 0.26086 0.26438 0.27080 0.27227 Eigenvalues --- 0.27322 0.27688 0.27915 0.39579 0.60456 Eigenvalues --- 0.61837 0.67924 Eigenvectors required to have negative eigenvalues: R4 R8 D42 D43 D34 1 0.54781 0.50324 -0.21851 -0.20658 0.18590 A34 D35 D2 R17 D5 1 0.18143 0.17437 -0.15334 0.14733 0.14422 RFO step: Lambda0=1.005797971D-08 Lambda=-1.53321052D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029620 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61115 -0.00004 0.00000 0.00000 0.00000 2.61116 R2 2.04714 0.00000 0.00000 0.00003 0.00003 2.04717 R3 2.04611 0.00000 0.00000 0.00004 0.00004 2.04615 R4 3.99813 0.00001 0.00000 -0.00113 -0.00113 3.99701 R5 4.40876 0.00001 0.00000 -0.00019 -0.00019 4.40858 R6 2.04727 -0.00001 0.00000 -0.00004 -0.00004 2.04723 R7 2.04627 -0.00001 0.00000 -0.00006 -0.00006 2.04622 R8 3.99434 0.00004 0.00000 0.00124 0.00124 3.99558 R9 4.40745 0.00001 0.00000 0.00045 0.00045 4.40790 R10 4.29890 0.00001 0.00000 0.00069 0.00069 4.29959 R11 2.60751 -0.00005 0.00000 -0.00006 -0.00006 2.60745 R12 2.04457 0.00000 0.00000 -0.00001 -0.00001 2.04455 R13 2.05148 0.00000 0.00000 -0.00005 -0.00005 2.05143 R14 2.60722 0.00001 0.00000 0.00011 0.00011 2.60733 R15 2.04447 0.00001 0.00000 0.00005 0.00005 2.04451 R16 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R17 2.66675 -0.00003 0.00000 -0.00014 -0.00014 2.66661 R18 2.05918 0.00000 0.00000 0.00001 0.00001 2.05918 R19 2.05914 0.00000 0.00000 0.00003 0.00003 2.05916 A1 2.10588 -0.00001 0.00000 -0.00010 -0.00010 2.10578 A2 2.11033 0.00000 0.00000 -0.00013 -0.00013 2.11020 A3 1.91778 0.00000 0.00000 0.00004 0.00004 1.91781 A4 1.72112 0.00000 0.00000 -0.00001 -0.00001 1.72111 A5 1.99342 0.00000 0.00000 -0.00011 -0.00011 1.99331 A6 1.57158 0.00001 0.00000 0.00030 0.00030 1.57189 A7 2.04239 0.00000 0.00000 0.00034 0.00034 2.04273 A8 1.56336 0.00001 0.00000 0.00052 0.00052 1.56388 A9 1.28169 0.00000 0.00000 0.00052 0.00052 1.28221 A10 2.10564 0.00000 0.00000 0.00004 0.00004 2.10567 A11 2.11004 0.00000 0.00000 0.00005 0.00005 2.11009 A12 1.91794 0.00000 0.00000 0.00002 0.00002 1.91797 A13 1.72092 0.00000 0.00000 0.00020 0.00020 1.72112 A14 1.99326 0.00000 0.00000 0.00000 0.00000 1.99326 A15 1.57263 0.00000 0.00000 -0.00045 -0.00045 1.57218 A16 2.04368 0.00000 0.00000 -0.00054 -0.00054 2.04313 A17 1.56388 0.00000 0.00000 0.00020 0.00020 1.56408 A18 1.74443 0.00000 0.00000 -0.00025 -0.00025 1.74418 A19 1.78096 0.00001 0.00000 0.00043 0.00043 1.78139 A20 2.11113 -0.00001 0.00000 -0.00003 -0.00003 2.11110 A21 2.12503 0.00001 0.00000 0.00013 0.00013 2.12516 A22 1.97862 0.00000 0.00000 -0.00004 -0.00004 1.97858 A23 1.74374 0.00000 0.00000 0.00016 0.00016 1.74390 A24 1.78124 0.00001 0.00000 0.00005 0.00005 1.78129 A25 2.11136 0.00000 0.00000 -0.00017 -0.00017 2.11120 A26 2.12532 0.00000 0.00000 -0.00004 -0.00004 2.12528 A27 1.97867 0.00000 0.00000 -0.00004 -0.00004 1.97863 A28 2.10678 0.00001 0.00000 0.00008 0.00008 2.10686 A29 2.09695 0.00000 0.00000 -0.00010 -0.00010 2.09686 A30 2.06541 0.00000 0.00000 0.00002 0.00002 2.06543 A31 2.10672 0.00001 0.00000 0.00009 0.00009 2.10681 A32 2.09693 0.00000 0.00000 -0.00007 -0.00007 2.09686 A33 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 A34 1.41940 0.00001 0.00000 0.00043 0.00043 1.41983 D1 -0.00106 0.00000 0.00000 0.00072 0.00072 -0.00034 D2 -2.71485 0.00001 0.00000 0.00048 0.00048 -2.71437 D3 1.78808 0.00000 0.00000 0.00019 0.00018 1.78827 D4 2.24489 0.00000 0.00000 0.00019 0.00019 2.24509 D5 2.71469 -0.00001 0.00000 -0.00026 -0.00026 2.71443 D6 0.00090 0.00000 0.00000 -0.00050 -0.00050 0.00040 D7 -1.77936 -0.00001 0.00000 -0.00079 -0.00079 -1.78015 D8 -1.32255 -0.00001 0.00000 -0.00079 -0.00079 -1.32333 D9 -1.78888 0.00000 0.00000 0.00036 0.00036 -1.78851 D10 1.78052 0.00000 0.00000 0.00012 0.00012 1.78064 D11 0.00026 0.00000 0.00000 -0.00017 -0.00017 0.00009 D12 0.45708 0.00000 0.00000 -0.00017 -0.00017 0.45691 D13 -2.24562 0.00000 0.00000 0.00034 0.00034 -2.24528 D14 1.32377 0.00000 0.00000 0.00010 0.00010 1.32387 D15 -0.45648 0.00000 0.00000 -0.00019 -0.00019 -0.45668 D16 0.00033 0.00000 0.00000 -0.00019 -0.00019 0.00014 D17 0.90863 -0.00001 0.00000 0.00010 0.00010 0.90874 D18 3.08778 -0.00001 0.00000 0.00000 0.00000 3.08778 D19 -1.23559 -0.00001 0.00000 0.00007 0.00007 -1.23551 D20 0.94356 0.00000 0.00000 -0.00003 -0.00003 0.94353 D21 3.05417 -0.00001 0.00000 0.00019 0.00019 3.05436 D22 -1.04987 0.00000 0.00000 0.00009 0.00009 -1.04978 D23 -0.90918 0.00000 0.00000 0.00028 0.00028 -0.90890 D24 -3.08823 0.00000 0.00000 0.00025 0.00025 -3.08798 D25 1.23527 0.00000 0.00000 0.00013 0.00013 1.23540 D26 -0.94378 0.00000 0.00000 0.00010 0.00010 -0.94368 D27 -3.05466 0.00000 0.00000 0.00013 0.00013 -3.05453 D28 1.04948 0.00000 0.00000 0.00010 0.00010 1.04958 D29 0.87122 0.00000 0.00000 -0.00007 -0.00007 0.87115 D30 1.04119 -0.00001 0.00000 -0.00042 -0.00042 1.04077 D31 -1.91801 -0.00001 0.00000 -0.00055 -0.00055 -1.91856 D32 2.97191 0.00000 0.00000 -0.00008 -0.00008 2.97183 D33 0.01271 0.00000 0.00000 -0.00020 -0.00020 0.01251 D34 -0.58444 0.00000 0.00000 0.00011 0.00011 -0.58434 D35 2.73954 0.00000 0.00000 -0.00002 -0.00002 2.73953 D36 2.14310 -0.00001 0.00000 -0.00066 -0.00066 2.14244 D37 -1.38444 -0.00001 0.00000 -0.00049 -0.00049 -1.38493 D38 -1.04027 0.00000 0.00000 -0.00033 -0.00033 -1.04060 D39 1.91911 0.00000 0.00000 -0.00032 -0.00032 1.91879 D40 -2.97095 -0.00001 0.00000 -0.00043 -0.00043 -2.97138 D41 -0.01157 -0.00001 0.00000 -0.00042 -0.00042 -0.01199 D42 0.58371 0.00000 0.00000 0.00028 0.00028 0.58399 D43 -2.74009 0.00000 0.00000 0.00029 0.00029 -2.73980 D44 0.00012 0.00000 0.00000 0.00004 0.00004 0.00015 D45 2.96254 0.00001 0.00000 0.00015 0.00015 2.96269 D46 -2.96249 0.00000 0.00000 0.00004 0.00004 -2.96245 D47 -0.00007 0.00000 0.00000 0.00015 0.00015 0.00008 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-7.163168D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0828 -DE/DX = 0.0 ! ! R4 R(1,8) 2.1157 -DE/DX = 0.0 ! ! R5 R(1,16) 2.333 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0834 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(2,7) 2.1137 -DE/DX = 0.0 ! ! R9 R(2,15) 2.3323 -DE/DX = 0.0 ! ! R10 R(5,15) 2.2749 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,15) 1.0856 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3797 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0819 -DE/DX = 0.0 ! ! R16 R(8,16) 1.0855 -DE/DX = 0.0 ! ! R17 R(9,10) 1.4112 -DE/DX = 0.0 ! ! R18 R(9,13) 1.0897 -DE/DX = 0.0 ! ! R19 R(10,14) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.658 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.9129 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.8805 -DE/DX = 0.0 ! ! A4 A(2,1,16) 98.613 -DE/DX = 0.0 ! ! A5 A(3,1,6) 114.2146 -DE/DX = 0.0 ! ! A6 A(3,1,8) 90.0451 -DE/DX = 0.0 ! ! A7 A(3,1,16) 117.0204 -DE/DX = 0.0 ! ! A8 A(6,1,8) 89.5738 -DE/DX = 0.0 ! ! A9 A(6,1,16) 73.4356 -DE/DX = 0.0 ! ! A10 A(1,2,4) 120.6441 -DE/DX = 0.0 ! ! A11 A(1,2,5) 120.8962 -DE/DX = 0.0 ! ! A12 A(1,2,7) 109.8901 -DE/DX = 0.0 ! ! A13 A(1,2,15) 98.6017 -DE/DX = 0.0 ! ! A14 A(4,2,5) 114.2054 -DE/DX = 0.0 ! ! A15 A(4,2,7) 90.1051 -DE/DX = 0.0 ! ! A16 A(4,2,15) 117.0941 -DE/DX = 0.0 ! ! A17 A(5,2,7) 89.6037 -DE/DX = 0.0 ! ! A18 A(2,7,10) 99.9483 -DE/DX = 0.0 ! ! A19 A(2,7,11) 102.0412 -DE/DX = 0.0 ! ! A20 A(10,7,11) 120.9587 -DE/DX = 0.0 ! ! A21 A(10,7,15) 121.7552 -DE/DX = 0.0 ! ! A22 A(11,7,15) 113.3663 -DE/DX = 0.0 ! ! A23 A(1,8,9) 99.9088 -DE/DX = 0.0 ! ! A24 A(1,8,12) 102.0573 -DE/DX = 0.0 ! ! A25 A(9,8,12) 120.9722 -DE/DX = 0.0 ! ! A26 A(9,8,16) 121.7721 -DE/DX = 0.0 ! ! A27 A(12,8,16) 113.3693 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.7096 -DE/DX = 0.0 ! ! A29 A(8,9,13) 120.1466 -DE/DX = 0.0 ! ! A30 A(10,9,13) 118.3395 -DE/DX = 0.0 ! ! A31 A(7,10,9) 120.706 -DE/DX = 0.0 ! ! A32 A(7,10,14) 120.1451 -DE/DX = 0.0 ! ! A33 A(9,10,14) 118.3429 -DE/DX = 0.0 ! ! A34 A(5,15,7) 81.3258 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0606 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -155.5495 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 102.4495 -DE/DX = 0.0 ! ! D4 D(3,1,2,15) 128.623 -DE/DX = 0.0 ! ! D5 D(6,1,2,4) 155.5402 -DE/DX = 0.0 ! ! D6 D(6,1,2,5) 0.0513 -DE/DX = 0.0 ! ! D7 D(6,1,2,7) -101.9497 -DE/DX = 0.0 ! ! D8 D(6,1,2,15) -75.7762 -DE/DX = 0.0 ! ! D9 D(8,1,2,4) -102.4951 -DE/DX = 0.0 ! ! D10 D(8,1,2,5) 102.016 -DE/DX = 0.0 ! ! D11 D(8,1,2,7) 0.015 -DE/DX = 0.0 ! ! D12 D(8,1,2,15) 26.1885 -DE/DX = 0.0 ! ! D13 D(16,1,2,4) -128.6646 -DE/DX = 0.0 ! ! D14 D(16,1,2,5) 75.8465 -DE/DX = 0.0 ! ! D15 D(16,1,2,7) -26.1545 -DE/DX = 0.0 ! ! D16 D(16,1,2,15) 0.0189 -DE/DX = 0.0 ! ! D17 D(2,1,8,9) 52.0609 -DE/DX = 0.0 ! ! D18 D(2,1,8,12) 176.9168 -DE/DX = 0.0 ! ! D19 D(3,1,8,9) -70.7939 -DE/DX = 0.0 ! ! D20 D(3,1,8,12) 54.0619 -DE/DX = 0.0 ! ! D21 D(6,1,8,9) 174.9911 -DE/DX = 0.0 ! ! D22 D(6,1,8,12) -60.1531 -DE/DX = 0.0 ! ! D23 D(1,2,7,10) -52.0921 -DE/DX = 0.0 ! ! D24 D(1,2,7,11) -176.9426 -DE/DX = 0.0 ! ! D25 D(4,2,7,10) 70.7758 -DE/DX = 0.0 ! ! D26 D(4,2,7,11) -54.0747 -DE/DX = 0.0 ! ! D27 D(5,2,7,10) -175.019 -DE/DX = 0.0 ! ! D28 D(5,2,7,11) 60.1305 -DE/DX = 0.0 ! ! D29 D(7,5,15,2) 49.9174 -DE/DX = 0.0 ! ! D30 D(2,7,10,9) 59.656 -DE/DX = 0.0 ! ! D31 D(2,7,10,14) -109.8938 -DE/DX = 0.0 ! ! D32 D(11,7,10,9) 170.2782 -DE/DX = 0.0 ! ! D33 D(11,7,10,14) 0.7283 -DE/DX = 0.0 ! ! D34 D(15,7,10,9) -33.486 -DE/DX = 0.0 ! ! D35 D(15,7,10,14) 156.9641 -DE/DX = 0.0 ! ! D36 D(10,7,15,5) 122.7907 -DE/DX = 0.0 ! ! D37 D(11,7,15,5) -79.3224 -DE/DX = 0.0 ! ! D38 D(1,8,9,10) -59.6031 -DE/DX = 0.0 ! ! D39 D(1,8,9,13) 109.9571 -DE/DX = 0.0 ! ! D40 D(12,8,9,10) -170.2228 -DE/DX = 0.0 ! ! D41 D(12,8,9,13) -0.6626 -DE/DX = 0.0 ! ! D42 D(16,8,9,10) 33.4441 -DE/DX = 0.0 ! ! D43 D(16,8,9,13) -156.9958 -DE/DX = 0.0 ! ! D44 D(8,9,10,7) 0.0066 -DE/DX = 0.0 ! ! D45 D(8,9,10,14) 169.7409 -DE/DX = 0.0 ! ! D46 D(13,9,10,7) -169.7382 -DE/DX = 0.0 ! ! D47 D(13,9,10,14) -0.0039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437242 -0.728941 -0.239123 2 6 0 1.473839 0.652337 -0.237704 3 1 0 1.268560 -1.276109 -1.158736 4 1 0 1.335353 1.209341 -1.156537 5 1 0 2.007564 1.193621 0.533460 6 1 0 1.940686 -1.299516 0.531169 7 6 0 -0.349775 1.419264 0.506640 8 6 0 -0.426530 -1.400047 0.504013 9 6 0 -1.278901 -0.671317 -0.299692 10 6 0 -1.240607 0.739345 -0.298385 11 1 0 -0.206031 2.486327 0.400316 12 1 0 -0.340094 -2.472977 0.395271 13 1 0 -1.870560 -1.171998 -1.065616 14 1 0 -1.804108 1.272849 -1.063350 15 1 0 -0.055212 1.040039 1.480263 16 1 0 -0.111284 -1.039192 1.478080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381764 0.000000 3 H 1.083298 2.146938 0.000000 4 H 2.146851 1.083368 2.486348 0.000000 5 H 2.149046 1.082841 3.083702 1.818847 0.000000 6 H 1.082757 2.149150 1.818813 3.083690 2.494035 7 C 2.892124 2.113716 3.557741 2.376948 2.368266 8 C 2.115722 2.893756 2.377693 3.559573 3.557076 9 C 2.717429 3.055075 2.755593 3.332474 3.869495 10 C 3.054546 2.716518 3.331393 2.755520 3.383629 11 H 3.667040 2.567597 4.331396 2.535814 2.566870 12 H 2.569638 3.668596 2.536769 4.332978 4.355977 13 H 3.438160 3.898543 3.142227 3.994611 4.815916 14 H 3.897802 3.436810 3.993441 3.141485 4.133391 15 H 2.883227 2.332321 3.752496 2.985808 2.274878 16 H 2.333018 2.884060 2.985448 3.753647 3.219825 6 7 8 9 10 6 H 0.000000 7 C 3.555079 0.000000 8 C 2.369506 2.820357 0.000000 9 C 3.383890 2.425691 1.379683 0.000000 10 C 3.868558 1.379832 2.425605 1.411182 0.000000 11 H 4.354094 1.081939 3.894005 3.407606 2.147203 12 H 2.568548 3.893846 1.081885 2.147163 3.407505 13 H 4.134197 3.391079 2.144986 1.089670 2.153768 14 H 4.814877 2.145085 3.390976 2.153787 1.089648 15 H 3.218370 1.085597 2.654234 2.755793 2.158511 16 H 2.274860 2.654163 1.085543 2.158503 2.755793 11 12 13 14 15 11 H 0.000000 12 H 4.961119 0.000000 13 H 4.278196 2.483760 0.000000 14 H 2.483687 4.278098 2.445751 0.000000 15 H 1.811293 3.687770 3.830156 3.095611 0.000000 16 H 3.687796 1.811235 3.095656 3.830151 2.079988 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 1.452972 -0.698221 -0.254204 2 6 0 1.459957 0.683525 -0.253932 3 1 0 1.286040 -1.249591 -1.171623 4 1 0 1.299544 1.236721 -1.171499 5 1 0 1.990334 1.236723 0.511064 6 1 0 1.976908 -1.257276 0.510852 7 6 0 -0.371454 1.411765 0.509872 8 6 0 -0.387764 -1.408545 0.509608 9 6 0 -1.264281 -0.698876 -0.285132 10 6 0 -1.256231 0.712283 -0.285007 11 1 0 -0.251791 2.481581 0.401407 12 1 0 -0.279534 -2.479460 0.400509 13 1 0 -1.853389 -1.212717 -1.044278 14 1 0 -1.839353 1.232993 -1.044060 15 1 0 -0.058224 1.039695 1.480424 16 1 0 -0.069720 -1.040261 1.479979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993264 3.8661452 2.4557169 ********************************************************************** 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 -- -1.05767 -0.95266 -0.92621 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46106 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23495 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95266 -0.92621 -0.80596 -0.75185 1 1 C 1S 0.27697 0.50586 -0.12069 -0.12841 -0.40894 2 1PX -0.04559 0.04559 0.03306 -0.05777 -0.03535 3 1PY 0.06315 0.14397 0.08460 -0.08267 0.27865 4 1PZ 0.01258 -0.00507 -0.01087 0.06217 0.00315 5 2 C 1S 0.27716 0.50644 0.11808 -0.12775 0.40899 6 1PX -0.04629 0.04405 -0.03258 -0.05697 0.03848 7 1PY -0.06256 -0.14403 0.08577 0.08369 0.27817 8 1PZ 0.01258 -0.00509 0.01101 0.06228 -0.00318 9 3 H 1S 0.11889 0.19641 -0.08262 -0.05963 -0.27192 10 4 H 1S 0.11897 0.19681 0.08157 -0.05928 0.27193 11 5 H 1S 0.11328 0.21087 0.07882 -0.01881 0.28967 12 6 H 1S 0.11319 0.21046 -0.07992 -0.01923 -0.28971 13 7 C 1S 0.34952 -0.08814 0.47075 0.36853 -0.04161 14 1PX -0.04197 0.11806 -0.05621 0.05904 0.16501 15 1PY -0.09820 0.03917 0.01143 0.08459 0.02222 16 1PZ -0.05785 0.03532 -0.05762 0.12111 0.05053 17 8 C 1S 0.34925 -0.09053 -0.47040 0.36876 0.04109 18 1PX -0.04092 0.11766 0.05579 0.05799 -0.16464 19 1PY 0.09871 -0.04050 0.01085 -0.08526 0.02396 20 1PZ -0.05782 0.03566 0.05753 0.12098 -0.05090 21 9 C 1S 0.42068 -0.30475 -0.28724 -0.26948 0.18343 22 1PX 0.08956 0.01522 -0.08202 0.14874 -0.01687 23 1PY 0.06800 -0.06905 0.20525 -0.20488 -0.12099 24 1PZ 0.05900 -0.01178 -0.06467 0.17738 0.00848 25 10 C 1S 0.42074 -0.30340 0.28843 -0.26979 -0.18311 26 1PX 0.08884 0.01645 0.08423 0.15102 0.01517 27 1PY -0.06898 0.06983 0.20401 0.20292 -0.12136 28 1PZ 0.05900 -0.01146 0.06472 0.17738 -0.00894 29 11 H 1S 0.12153 -0.01571 0.22685 0.21646 0.00730 30 12 H 1S 0.12139 -0.01683 -0.22676 0.21655 -0.00747 31 13 H 1S 0.13868 -0.12396 -0.13492 -0.18300 0.11933 32 14 H 1S 0.13871 -0.12334 0.13544 -0.18316 -0.11897 33 15 H 1S 0.16162 -0.00731 0.17522 0.23627 0.03371 34 16 H 1S 0.16151 -0.00818 -0.17523 0.23631 -0.03426 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.14383 0.01055 -0.00308 -0.02077 0.02197 2 1PX -0.03131 0.00510 0.19983 -0.11089 -0.11269 3 1PY 0.09394 -0.09586 -0.04579 -0.19030 0.56194 4 1PZ 0.04943 -0.13635 0.42616 -0.22220 -0.03020 5 2 C 1S 0.14390 0.01014 -0.00304 -0.02077 0.02213 6 1PX 0.03235 0.00600 0.20034 -0.10881 -0.11851 7 1PY 0.09348 0.09561 0.04362 0.19151 -0.56073 8 1PZ -0.05003 -0.13630 0.42619 -0.22193 -0.02985 9 3 H 1S -0.12462 0.11930 -0.24207 0.19887 -0.16987 10 4 H 1S 0.12496 0.11904 -0.24204 0.19871 -0.17017 11 5 H 1S 0.07753 -0.02135 0.28218 -0.07448 -0.25503 12 6 H 1S -0.07781 -0.02108 0.28212 -0.07460 -0.25539 13 7 C 1S -0.23979 0.06024 -0.00937 -0.00423 0.02904 14 1PX -0.15048 -0.01351 0.08371 0.24117 0.00964 15 1PY -0.11814 0.34643 0.09821 0.04682 0.04689 16 1PZ -0.25313 -0.15522 0.15877 0.30670 0.14856 17 8 C 1S 0.23985 0.06003 -0.00914 -0.00425 0.02858 18 1PX 0.14930 -0.01741 0.08269 0.24068 0.00984 19 1PY -0.12017 -0.34605 -0.09931 -0.04933 -0.05122 20 1PZ 0.25284 -0.15554 0.15879 0.30681 0.14738 21 9 C 1S -0.28056 0.00147 0.02493 -0.01980 -0.02002 22 1PX 0.07142 -0.13187 -0.20737 -0.18481 -0.14126 23 1PY 0.16610 -0.29652 0.03926 0.28713 -0.05451 24 1PZ 0.11732 -0.23169 -0.13236 -0.16010 -0.07169 25 10 C 1S 0.28061 0.00127 0.02520 -0.01997 -0.01952 26 1PX -0.06950 -0.12843 -0.20797 -0.18806 -0.13943 27 1PY 0.16710 0.29794 -0.03672 -0.28505 0.05605 28 1PZ -0.11751 -0.23150 -0.13250 -0.16011 -0.06998 29 11 H 1S -0.18732 0.26326 0.05765 0.03535 0.03244 30 12 H 1S 0.18756 0.26305 0.05784 0.03515 0.03538 31 13 H 1S -0.25952 0.24397 0.13823 0.04729 0.10280 32 14 H 1S 0.25970 0.24376 0.13852 0.04713 0.10171 33 15 H 1S -0.24397 -0.14801 0.10454 0.23674 0.10623 34 16 H 1S 0.24381 -0.14817 0.10466 0.23691 0.10450 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46106 -0.44022 -0.42925 1 1 C 1S 0.02248 -0.01009 -0.00104 0.00366 -0.00033 2 1PX -0.00005 -0.30225 0.12078 0.16892 -0.15835 3 1PY -0.00110 0.03585 0.00103 0.10774 0.00187 4 1PZ 0.04527 0.19084 0.26890 -0.04919 -0.37573 5 2 C 1S -0.02226 -0.01006 0.00116 0.00352 0.00035 6 1PX -0.00062 -0.30435 -0.11741 0.16798 0.15853 7 1PY -0.00597 -0.03282 0.00265 -0.10947 0.00007 8 1PZ -0.04562 0.18804 -0.27088 -0.04930 0.37583 9 3 H 1S -0.02518 -0.09266 -0.19939 -0.03134 0.27936 10 4 H 1S 0.02371 -0.09076 0.20027 -0.03128 -0.27946 11 5 H 1S -0.03603 -0.02633 -0.20530 -0.00879 0.28242 12 6 H 1S 0.03391 -0.02383 0.20562 -0.00886 -0.28231 13 7 C 1S -0.05064 0.00732 0.05263 0.00574 0.01047 14 1PX 0.09007 0.31274 -0.11558 -0.07263 -0.10576 15 1PY 0.48435 0.04492 0.01191 0.33041 0.05751 16 1PZ -0.11672 -0.22823 -0.29334 -0.03717 -0.23685 17 8 C 1S 0.05087 0.00668 -0.05269 0.00575 -0.01048 18 1PX -0.08506 0.31302 0.11213 -0.07579 0.10617 19 1PY 0.48497 -0.04773 0.01117 -0.32939 0.05640 20 1PZ 0.11836 -0.22437 0.29602 -0.03738 0.23680 21 9 C 1S 0.06356 -0.02264 0.06570 0.04699 0.02031 22 1PX 0.14209 0.28428 -0.25296 -0.04022 -0.14718 23 1PY 0.00285 0.18309 -0.02506 0.38733 0.00605 24 1PZ 0.20133 -0.27711 -0.20510 0.19831 -0.13744 25 10 C 1S -0.06372 -0.02354 -0.06547 0.04698 -0.02026 26 1PX -0.14357 0.28496 0.24929 -0.04462 0.14718 27 1PY 0.00532 -0.18663 -0.02572 -0.38687 0.00472 28 1PZ -0.20146 -0.27516 0.20822 0.19859 0.13763 29 11 H 1S 0.34740 0.08542 0.05331 0.26974 0.06250 30 12 H 1S -0.34724 0.08448 -0.05438 0.26960 -0.06264 31 13 H 1S -0.12657 -0.05300 0.27295 -0.22236 0.16195 32 14 H 1S 0.12747 -0.05597 -0.27220 -0.22257 -0.16185 33 15 H 1S -0.18619 -0.09266 -0.19989 -0.15850 -0.18461 34 16 H 1S 0.18711 -0.08988 0.20106 -0.15845 0.18451 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32533 0.01732 0.03067 0.09825 1 1 C 1S -0.02962 -0.07346 -0.04584 0.06955 0.05826 2 1PX -0.19179 0.48918 0.21838 -0.48604 -0.34849 3 1PY 0.02915 0.09602 0.04152 -0.06734 -0.05439 4 1PZ 0.09873 -0.19140 -0.09245 0.19627 0.14629 5 2 C 1S 0.02148 -0.07647 -0.04482 -0.07054 -0.05861 6 1PX 0.24338 0.46421 0.20974 0.48838 0.34857 7 1PY 0.01600 -0.10341 -0.04265 -0.07311 -0.05815 8 1PZ -0.11862 -0.17952 -0.08915 -0.19756 -0.14656 9 3 H 1S -0.07673 -0.01940 -0.04244 -0.03151 -0.00196 10 4 H 1S 0.07428 -0.02752 -0.04302 0.03099 0.00189 11 5 H 1S 0.05165 -0.01290 -0.04896 0.04271 -0.00091 12 6 H 1S -0.05261 -0.00728 -0.04816 -0.04332 0.00076 13 7 C 1S -0.05510 0.04761 0.08120 0.01883 0.04939 14 1PX -0.46421 0.06023 0.47892 -0.02659 0.34786 15 1PY 0.16021 -0.04714 -0.14720 -0.00737 -0.10026 16 1PZ 0.26621 0.02809 -0.28369 0.01932 -0.18018 17 8 C 1S 0.05973 0.04123 0.08127 -0.01759 -0.04904 18 1PX 0.47034 0.01014 0.48057 0.03404 -0.34801 19 1PY 0.15956 0.02953 0.14227 -0.00546 -0.09624 20 1PZ -0.26192 0.05671 -0.28369 -0.02383 0.17973 21 9 C 1S 0.00011 -0.00637 0.00418 0.01681 -0.05367 22 1PX 0.22525 0.33000 -0.22688 -0.34534 0.30363 23 1PY 0.03506 0.01804 -0.04601 -0.00770 0.00114 24 1PZ -0.27003 -0.28232 0.20711 0.29404 -0.29839 25 10 C 1S -0.00085 -0.00637 0.00433 -0.01677 0.05373 26 1PX -0.18743 0.35247 -0.23100 0.34187 -0.30372 27 1PY 0.03522 -0.02574 0.04876 -0.01087 0.00462 28 1PZ 0.23751 -0.31001 0.21103 -0.29092 0.29863 29 11 H 1S 0.04076 -0.01082 -0.00713 0.00191 0.02132 30 12 H 1S -0.04177 -0.00655 -0.00700 -0.00181 -0.02133 31 13 H 1S 0.05407 0.00377 0.03362 -0.01071 0.00106 32 14 H 1S -0.05321 0.00951 0.03345 0.01126 -0.00099 33 15 H 1S -0.00128 0.09729 -0.01257 0.07270 -0.01730 34 16 H 1S 0.01198 0.09647 -0.01145 -0.07277 0.01733 21 22 23 24 25 V V V V V Eigenvalues -- 0.18493 0.19366 0.20969 0.21010 0.21629 1 1 C 1S 0.01089 0.00310 0.20546 -0.02377 0.01636 2 1PX -0.00013 -0.01139 -0.06387 -0.17218 -0.00073 3 1PY 0.02353 -0.00183 0.62757 0.02571 -0.01584 4 1PZ 0.00053 -0.00457 0.02825 -0.39883 -0.04777 5 2 C 1S -0.01083 0.00310 -0.20479 -0.02614 0.01613 6 1PX 0.00037 -0.01145 0.07234 -0.17196 -0.00035 7 1PY 0.02355 0.00189 0.62738 -0.01695 0.01662 8 1PZ -0.00047 -0.00453 -0.02372 -0.39981 -0.04793 9 3 H 1S 0.00328 -0.00753 0.16849 -0.36454 -0.06337 10 4 H 1S -0.00328 -0.00745 -0.16487 -0.36681 -0.06367 11 5 H 1S -0.00912 0.00538 -0.16796 0.41183 0.02801 12 6 H 1S 0.00901 0.00538 0.16304 0.41300 0.02816 13 7 C 1S -0.03965 -0.14404 0.02932 -0.01863 0.14611 14 1PX 0.13151 0.22078 -0.00103 0.00947 -0.11221 15 1PY 0.22530 0.08766 0.00202 0.04010 -0.40362 16 1PZ 0.02732 0.31222 0.00563 -0.01836 0.07916 17 8 C 1S 0.03939 -0.14381 -0.02910 -0.01894 0.14507 18 1PX -0.12855 0.21970 0.00107 0.00900 -0.10664 19 1PY 0.22629 -0.09059 0.00186 -0.04009 0.40422 20 1PZ -0.02662 0.31170 -0.00545 -0.01835 0.08061 21 9 C 1S 0.14368 0.07171 -0.00620 0.02414 -0.24097 22 1PX -0.05356 0.29615 -0.00678 0.00111 -0.07090 23 1PY 0.56951 -0.06448 -0.03691 -0.01751 0.15139 24 1PZ -0.04704 0.29511 0.00634 0.00465 -0.06935 25 10 C 1S -0.14341 0.07254 0.00621 0.02424 -0.24301 26 1PX 0.06069 0.29714 0.00646 0.00131 -0.07389 27 1PY 0.56904 0.06001 -0.03702 0.01708 -0.14999 28 1PZ 0.04769 0.29520 -0.00633 0.00459 -0.07027 29 11 H 1S -0.24696 0.04592 -0.02675 -0.02848 0.29781 30 12 H 1S 0.24679 0.04525 0.02643 -0.02810 0.29824 31 13 H 1S 0.11091 0.31071 -0.01447 -0.02088 0.16591 32 14 H 1S -0.11046 0.31074 0.01454 -0.02078 0.16606 33 15 H 1S 0.07506 -0.20623 -0.01966 0.03874 -0.28590 34 16 H 1S -0.07535 -0.20581 0.01947 0.03881 -0.28644 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22900 0.23495 0.23825 1 1 C 1S -0.00721 0.08895 0.09892 -0.47037 -0.02671 2 1PX -0.01923 0.03858 0.02198 -0.13184 0.00482 3 1PY -0.00755 0.02371 -0.06836 -0.03076 -0.04001 4 1PZ 0.00286 0.01468 -0.01953 -0.06254 0.02924 5 2 C 1S 0.00719 -0.08925 0.09952 0.47126 0.02606 6 1PX 0.01922 -0.03844 0.02296 0.13183 -0.00529 7 1PY -0.00779 0.02392 0.06749 -0.03150 -0.04044 8 1PZ -0.00261 -0.01445 -0.01968 0.06208 -0.02911 9 3 H 1S 0.00455 -0.03578 -0.10348 0.25248 0.01898 10 4 H 1S -0.00429 0.03621 -0.10366 -0.25366 -0.01827 11 5 H 1S -0.00327 0.07183 -0.07827 -0.40797 0.02382 12 6 H 1S 0.00308 -0.07168 -0.07812 0.40732 -0.02330 13 7 C 1S 0.21308 -0.16733 0.39975 0.00792 0.18641 14 1PX -0.23190 -0.01892 0.04672 -0.01076 0.05243 15 1PY -0.03631 0.11574 0.14328 0.01568 0.36949 16 1PZ -0.34140 -0.15168 0.14474 0.01103 -0.00858 17 8 C 1S -0.21372 0.16623 0.39947 -0.00895 -0.18689 18 1PX 0.23214 0.01990 0.04523 0.01063 -0.04951 19 1PY -0.04123 0.11608 -0.14234 0.01576 0.37000 20 1PZ 0.34133 0.15083 0.14470 -0.01137 0.00694 21 9 C 1S 0.35277 -0.34042 -0.00715 -0.07400 -0.15236 22 1PX 0.24884 0.13143 -0.05797 0.04263 -0.07997 23 1PY -0.03296 -0.05585 0.03288 0.00424 -0.28310 24 1PZ 0.17432 0.15586 -0.08022 0.07043 -0.10123 25 10 C 1S -0.35185 0.33984 -0.00512 0.07401 0.15016 26 1PX -0.24840 -0.13185 -0.05869 -0.04236 0.07730 27 1PY -0.02956 -0.05466 -0.03330 0.00479 -0.28567 28 1PZ -0.17345 -0.15551 -0.08086 -0.07025 0.10215 29 11 H 1S -0.14927 -0.00093 -0.38525 -0.00006 -0.43418 30 12 H 1S 0.14762 0.00216 -0.38389 0.00094 0.43443 31 13 H 1S -0.04832 0.40016 -0.05115 0.11435 -0.10890 32 14 H 1S 0.04842 -0.39934 -0.05271 -0.11418 0.11184 33 15 H 1S 0.20187 0.31481 -0.32080 0.00351 -0.02384 34 16 H 1S -0.20084 -0.31363 -0.32124 -0.00261 0.02563 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24445 0.24461 0.24928 1 1 C 1S -0.04504 0.09848 -0.36232 0.06526 2 1PX -0.00360 -0.16531 -0.04673 -0.01035 3 1PY 0.03329 0.01306 0.27322 -0.01652 4 1PZ 0.00734 -0.45014 0.05868 0.00117 5 2 C 1S -0.04499 -0.11654 -0.35587 -0.06430 6 1PX -0.00392 0.16241 -0.05763 0.01032 7 1PY -0.03303 -0.00249 -0.27245 -0.01587 8 1PZ 0.00754 0.45199 0.03623 -0.00131 9 3 H 1S 0.04556 -0.41704 0.38522 -0.05711 10 4 H 1S 0.04555 0.43529 0.36305 0.05611 11 5 H 1S 0.04065 -0.26242 0.33747 0.05558 12 6 H 1S 0.04092 0.27964 0.32512 -0.05651 13 7 C 1S 0.09182 0.00149 0.10225 0.31120 14 1PX -0.12583 0.00593 0.04600 0.02282 15 1PY 0.14274 0.02400 -0.01227 -0.08979 16 1PZ -0.22833 -0.00896 0.05735 0.17338 17 8 C 1S 0.09299 0.00369 0.10119 -0.31211 18 1PX -0.12737 -0.00337 0.04633 -0.02416 19 1PY -0.14378 0.02466 0.01024 -0.08957 20 1PZ -0.22901 0.01175 0.05636 -0.17373 21 9 C 1S -0.29766 -0.01227 0.01765 -0.06265 22 1PX 0.06956 -0.01135 -0.03793 0.19839 23 1PY 0.24404 -0.02394 -0.01399 0.05091 24 1PZ 0.12842 -0.01464 -0.02776 0.26139 25 10 C 1S -0.29875 0.01308 0.01741 0.06279 26 1PX 0.06663 0.00913 -0.03911 -0.19758 27 1PY -0.24284 -0.02336 0.01586 0.05333 28 1PZ 0.12808 0.01316 -0.02952 -0.26120 29 11 H 1S -0.19768 -0.02592 -0.06123 -0.10390 30 12 H 1S -0.20066 0.02282 -0.06216 0.10442 31 13 H 1S 0.39656 -0.01208 -0.05035 0.28378 32 14 H 1S 0.39631 0.00954 -0.05220 -0.28375 33 15 H 1S 0.17170 0.01261 -0.12926 -0.38389 34 16 H 1S 0.17224 -0.01909 -0.12735 0.38485 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11903 2 1PX 0.01085 1.02279 3 1PY -0.05844 -0.00964 1.02285 4 1PZ -0.00610 0.03903 0.00793 1.11574 5 2 C 1S 0.30557 -0.07156 0.49467 0.03040 1.11900 6 1PX -0.07628 0.66185 0.04505 -0.22457 0.01141 7 1PY -0.49399 -0.05847 -0.64637 0.02110 0.05832 8 1PZ 0.03008 -0.22476 -0.01904 0.19344 -0.00607 9 3 H 1S 0.55449 -0.14659 -0.39572 -0.69507 -0.00745 10 4 H 1S -0.00744 0.01681 -0.01210 0.00263 0.55443 11 5 H 1S -0.00970 0.01898 -0.01509 -0.01898 0.55470 12 6 H 1S 0.55478 0.38134 -0.40073 0.59531 -0.00971 13 7 C 1S -0.00427 0.03249 0.00075 -0.01399 0.01380 14 1PX 0.00870 0.00843 -0.02248 -0.00299 0.10893 15 1PY 0.00404 -0.00732 0.01035 0.00281 -0.04893 16 1PZ -0.01254 0.01829 0.01445 -0.00981 -0.06682 17 8 C 1S 0.01359 -0.13435 -0.01863 0.04789 -0.00427 18 1PX 0.10892 -0.40083 -0.08362 0.17392 0.00868 19 1PY 0.04757 -0.14698 -0.01610 0.05699 -0.00412 20 1PZ -0.06654 0.22217 0.04868 -0.09426 -0.01256 21 9 C 1S -0.00181 0.00220 0.00067 0.00571 -0.00624 22 1PX -0.02102 -0.00754 0.02394 -0.00276 -0.03936 23 1PY -0.00417 0.00058 0.00585 -0.00783 -0.00557 24 1PZ 0.02366 0.01307 -0.02102 0.00325 0.02948 25 10 C 1S -0.00624 0.01330 0.00005 -0.00548 -0.00181 26 1PX -0.03925 0.21652 0.02814 -0.08631 -0.02102 27 1PY 0.00601 -0.02452 -0.00582 0.01159 0.00442 28 1PZ 0.02945 -0.17294 -0.02371 0.06748 0.02370 29 11 H 1S 0.00905 0.00559 0.01367 -0.00217 -0.00498 30 12 H 1S -0.00497 0.00256 -0.00108 -0.00025 0.00901 31 13 H 1S 0.00419 -0.02531 -0.00129 0.00860 0.00346 32 14 H 1S 0.00346 -0.00330 -0.00005 0.00160 0.00421 33 15 H 1S -0.00850 0.05395 0.00705 -0.01926 0.00530 34 16 H 1S 0.00531 -0.02228 0.00146 0.01238 -0.00850 6 7 8 9 10 6 1PX 1.02292 7 1PY 0.00968 1.02266 8 1PZ 0.03899 -0.00838 1.11570 9 3 H 1S 0.01684 0.01196 0.00268 0.85613 10 4 H 1S -0.14201 0.39734 -0.69514 -0.02616 0.85614 11 5 H 1S 0.38591 0.39648 0.59527 0.07692 -0.01060 12 6 H 1S 0.01901 0.01494 -0.01893 -0.01060 0.07692 13 7 C 1S -0.13463 0.02016 0.04810 0.00881 0.00666 14 1PX -0.39852 0.08780 0.17346 0.03327 0.01386 15 1PY 0.15115 -0.01856 -0.05890 -0.01358 -0.00280 16 1PZ 0.22177 -0.05109 -0.09422 -0.01838 -0.01078 17 8 C 1S 0.03242 -0.00109 -0.01396 0.00668 0.00881 18 1PX 0.00891 0.02249 -0.00306 0.01393 0.03349 19 1PY 0.00743 0.01001 -0.00281 0.00265 0.01324 20 1PZ 0.01805 -0.01464 -0.00978 -0.01081 -0.01844 21 9 C 1S 0.01329 -0.00019 -0.00548 0.00072 0.00161 22 1PX 0.21583 -0.03043 -0.08616 -0.02818 0.00247 23 1PY 0.02193 -0.00572 -0.01059 -0.00412 -0.00100 24 1PZ -0.17215 0.02548 0.06725 0.02073 -0.00104 25 10 C 1S 0.00222 -0.00068 0.00572 0.00161 0.00071 26 1PX -0.00784 -0.02382 -0.00270 0.00247 -0.02826 27 1PY -0.00039 0.00613 0.00786 0.00097 0.00446 28 1PZ 0.01336 0.02091 0.00328 -0.00102 0.02082 29 11 H 1S 0.00252 0.00106 -0.00024 -0.00233 0.00617 30 12 H 1S 0.00532 -0.01366 -0.00212 0.00621 -0.00233 31 13 H 1S -0.00328 0.00008 0.00160 0.00669 0.00308 32 14 H 1S -0.02528 0.00155 0.00859 0.00308 0.00670 33 15 H 1S -0.02223 -0.00125 0.01233 0.00252 0.00108 34 16 H 1S 0.05372 -0.00761 -0.01920 0.00103 0.00253 11 12 13 14 15 11 5 H 1S 0.86254 12 6 H 1S -0.02605 0.86255 13 7 C 1S -0.00043 0.00896 1.12398 14 1PX 0.02496 0.03426 0.03134 0.98503 15 1PY -0.00054 -0.01435 0.03030 -0.00234 1.08817 16 1PZ -0.01254 -0.02078 0.03546 0.02416 -0.04806 17 8 C 1S 0.00896 -0.00043 -0.03375 -0.04113 0.02966 18 1PX 0.03450 0.02492 -0.04161 -0.22924 0.07366 19 1PY 0.01400 0.00027 -0.02926 -0.07086 0.02697 20 1PZ -0.02081 -0.01254 0.01853 0.12770 -0.04528 21 9 C 1S 0.00203 0.00799 -0.00277 0.00248 0.01310 22 1PX 0.00866 -0.03162 0.00704 0.00225 -0.01867 23 1PY 0.00207 -0.00775 -0.00752 0.02574 0.01548 24 1PZ -0.00719 0.03346 -0.01580 0.02077 0.00101 25 10 C 1S 0.00804 0.00203 0.29850 -0.33553 -0.25411 26 1PX -0.03163 0.00862 0.36554 0.19254 -0.34549 27 1PY 0.00815 -0.00217 0.23666 -0.30807 -0.06270 28 1PZ 0.03360 -0.00717 0.25169 -0.62841 -0.12413 29 11 H 1S 0.00681 -0.00196 0.55286 0.07729 0.80636 30 12 H 1S -0.00197 0.00683 0.01342 0.01314 -0.01002 31 13 H 1S 0.00248 0.00015 0.03980 -0.05927 -0.02633 32 14 H 1S 0.00015 0.00246 -0.01270 0.01424 0.00693 33 15 H 1S 0.00607 0.00585 0.55214 0.24489 -0.30809 34 16 H 1S 0.00585 0.00615 0.00452 0.00074 -0.01641 16 17 18 19 20 16 1PZ 1.07109 17 8 C 1S 0.01843 1.12398 18 1PX 0.12818 0.03102 0.98536 19 1PY 0.04389 -0.03067 0.00352 1.08811 20 1PZ -0.11512 0.03544 0.02460 0.04778 1.07121 21 9 C 1S -0.00890 0.29859 -0.33257 0.25799 -0.27035 22 1PX 0.01474 0.36264 0.20028 0.34278 -0.51573 23 1PY 0.00060 -0.24096 0.30516 -0.07014 0.18366 24 1PZ -0.01484 0.25188 -0.62700 0.13111 0.07704 25 10 C 1S -0.27038 -0.00277 0.00234 -0.01313 -0.00891 26 1PX -0.51767 0.00713 0.00216 0.01885 0.01478 27 1PY -0.17779 0.00745 -0.02558 0.01556 -0.00077 28 1PZ 0.07679 -0.01580 0.02080 -0.00125 -0.01491 29 11 H 1S -0.10534 0.01343 0.01329 0.00990 -0.00218 30 12 H 1S -0.00216 0.55290 0.06858 -0.80705 -0.10578 31 13 H 1S -0.02001 -0.01270 0.01416 -0.00710 0.02011 32 14 H 1S 0.02011 0.03982 -0.05895 0.02699 -0.02000 33 15 H 1S 0.70771 0.00453 0.00097 0.01641 0.00242 34 16 H 1S 0.00243 0.55217 0.24877 0.30516 0.70760 21 22 23 24 25 21 9 C 1S 1.10056 22 1PX -0.05294 1.00980 23 1PY -0.02867 0.02681 0.99274 24 1PZ -0.03464 0.00543 0.02302 1.05060 25 10 C 1S 0.28487 -0.01385 0.48764 0.03096 1.10059 26 1PX -0.01936 0.36967 -0.01939 -0.24245 -0.05264 27 1PY -0.48744 0.00783 -0.64804 -0.01523 0.02930 28 1PZ 0.03082 -0.24228 0.01782 0.31139 -0.03459 29 11 H 1S 0.04892 -0.00266 0.06707 0.00969 -0.01343 30 12 H 1S -0.01343 -0.01598 0.00262 -0.00270 0.04893 31 13 H 1S 0.56721 -0.42766 -0.37756 -0.56418 -0.01954 32 14 H 1S -0.01954 0.00756 -0.01999 -0.01002 0.56723 33 15 H 1S -0.01653 0.03871 -0.01731 -0.03438 0.00167 34 16 H 1S 0.00167 -0.02987 0.00624 0.00066 -0.01654 26 27 28 29 30 26 1PX 1.00931 27 1PY -0.02704 0.99341 28 1PZ 0.00503 -0.02306 1.05077 29 11 H 1S -0.01608 -0.00243 -0.00265 0.86535 30 12 H 1S -0.00350 -0.06704 0.00974 0.00219 0.86532 31 13 H 1S 0.00777 0.01992 -0.01000 -0.01274 -0.01991 32 14 H 1S -0.42329 0.38255 -0.56409 -0.01991 -0.01274 33 15 H 1S -0.02997 -0.00589 0.00069 -0.00636 0.00059 34 16 H 1S 0.03890 0.01687 -0.03438 0.00061 -0.00634 31 32 33 34 31 13 H 1S 0.86251 32 14 H 1S -0.01509 0.86248 33 15 H 1S 0.00759 0.07757 0.85080 34 16 H 1S 0.07760 0.00759 0.04887 0.85078 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11903 2 1PX 0.00000 1.02279 3 1PY 0.00000 0.00000 1.02285 4 1PZ 0.00000 0.00000 0.00000 1.11574 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 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 1.02292 7 1PY 0.00000 1.02266 8 1PZ 0.00000 0.00000 1.11570 9 3 H 1S 0.00000 0.00000 0.00000 0.85613 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85614 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 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 5 H 1S 0.86254 12 6 H 1S 0.00000 0.86255 13 7 C 1S 0.00000 0.00000 1.12398 14 1PX 0.00000 0.00000 0.00000 0.98503 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08817 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 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 1.07109 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98536 19 1PY 0.00000 0.00000 0.00000 1.08811 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07121 21 9 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 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 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 9 C 1S 1.10056 22 1PX 0.00000 1.00980 23 1PY 0.00000 0.00000 0.99274 24 1PZ 0.00000 0.00000 0.00000 1.05060 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.10059 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 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 1PX 1.00931 27 1PY 0.00000 0.99341 28 1PZ 0.00000 0.00000 1.05077 29 11 H 1S 0.00000 0.00000 0.00000 0.86535 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86532 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 0.86251 32 14 H 1S 0.00000 0.86248 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.85078 Gross orbital populations: 1 1 1 C 1S 1.11903 2 1PX 1.02279 3 1PY 1.02285 4 1PZ 1.11574 5 2 C 1S 1.11900 6 1PX 1.02292 7 1PY 1.02266 8 1PZ 1.11570 9 3 H 1S 0.85613 10 4 H 1S 0.85614 11 5 H 1S 0.86254 12 6 H 1S 0.86255 13 7 C 1S 1.12398 14 1PX 0.98503 15 1PY 1.08817 16 1PZ 1.07109 17 8 C 1S 1.12398 18 1PX 0.98536 19 1PY 1.08811 20 1PZ 1.07121 21 9 C 1S 1.10056 22 1PX 1.00980 23 1PY 0.99274 24 1PZ 1.05060 25 10 C 1S 1.10059 26 1PX 1.00931 27 1PY 0.99341 28 1PZ 1.05077 29 11 H 1S 0.86535 30 12 H 1S 0.86532 31 13 H 1S 0.86251 32 14 H 1S 0.86248 33 15 H 1S 0.85080 34 16 H 1S 0.85078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280417 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280266 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856131 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856142 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862540 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268277 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268661 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153708 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.154077 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865349 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865315 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862506 0.000000 0.000000 0.000000 14 H 0.000000 0.862483 0.000000 0.000000 15 H 0.000000 0.000000 0.850804 0.000000 16 H 0.000000 0.000000 0.000000 0.850777 Mulliken charges: 1 1 C -0.280417 2 C -0.280266 3 H 0.143869 4 H 0.143858 5 H 0.137460 6 H 0.137454 7 C -0.268277 8 C -0.268661 9 C -0.153708 10 C -0.154077 11 H 0.134651 12 H 0.134685 13 H 0.137494 14 H 0.137517 15 H 0.149196 16 H 0.149223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000905 2 C 0.001052 7 C 0.015570 8 C 0.015246 9 C -0.016213 10 C -0.016560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0015 Z= 0.1479 Tot= 0.5518 N-N= 1.440480354429D+02 E-N=-2.461459729728D+02 KE=-2.102705244572D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057671 -1.075218 2 O -0.952660 -0.971421 3 O -0.926215 -0.941258 4 O -0.805958 -0.818322 5 O -0.751852 -0.777570 6 O -0.656492 -0.680202 7 O -0.619270 -0.613096 8 O -0.588267 -0.586492 9 O -0.530479 -0.499588 10 O -0.512342 -0.489805 11 O -0.501749 -0.505143 12 O -0.462284 -0.453819 13 O -0.461061 -0.480602 14 O -0.440222 -0.447707 15 O -0.429253 -0.457704 16 O -0.327561 -0.360845 17 O -0.325326 -0.354734 18 V 0.017321 -0.260068 19 V 0.030666 -0.254560 20 V 0.098253 -0.218327 21 V 0.184933 -0.168046 22 V 0.193658 -0.188142 23 V 0.209695 -0.151711 24 V 0.210097 -0.237059 25 V 0.216290 -0.211591 26 V 0.218223 -0.178892 27 V 0.224912 -0.243699 28 V 0.229003 -0.244546 29 V 0.234946 -0.245869 30 V 0.238247 -0.189034 31 V 0.239724 -0.207088 32 V 0.244455 -0.201759 33 V 0.244612 -0.228595 34 V 0.249276 -0.209636 Total kinetic energy from orbitals=-2.102705244572D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C6H10|SSS14|25-Jan-2018|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,1.4372415229,-0.7 289412946,-0.2391228984|C,1.4738386676,0.6523367999,-0.2377043792|H,1. 2685601956,-1.2761091126,-1.1587357577|H,1.3353526303,1.2093410239,-1. 1565370239|H,2.0075637047,1.1936207817,0.5334602157|H,1.9406862874,-1. 2995163949,0.5311691515|C,-0.3497754718,1.4192640671,0.5066403725|C,-0 .4265303516,-1.4000468854,0.5040126155|C,-1.2789014797,-0.6713170912,- 0.2996917426|C,-1.2406070592,0.7393445455,-0.2983851431|H,-0.206031450 3,2.4863274424,0.4003161972|H,-0.3400940621,-2.4729771677,0.3952705044 |H,-1.8705602373,-1.1719979928,-1.0656162218|H,-1.8041080256,1.2728487 149,-1.0633503737|H,-0.0552122866,1.0400385817,1.4802631946|H,-0.11128 35842,-1.0391920178,1.478080289||Version=EM64W-G09RevD.01|State=1-A|HF =0.1128603|RMSD=3.648e-009|RMSF=1.919e-005|Dipole=0.2084511,-0.0051154 ,0.0604707|PG=C01 [X(C6H10)]||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 14:28:30 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4372415229,-0.7289412946,-0.2391228984 C,0,1.4738386676,0.6523367999,-0.2377043792 H,0,1.2685601956,-1.2761091126,-1.1587357577 H,0,1.3353526303,1.2093410239,-1.1565370239 H,0,2.0075637047,1.1936207817,0.5334602157 H,0,1.9406862874,-1.2995163949,0.5311691515 C,0,-0.3497754718,1.4192640671,0.5066403725 C,0,-0.4265303516,-1.4000468854,0.5040126155 C,0,-1.2789014797,-0.6713170912,-0.2996917426 C,0,-1.2406070592,0.7393445455,-0.2983851431 H,0,-0.2060314503,2.4863274424,0.4003161972 H,0,-0.3400940621,-2.4729771677,0.3952705044 H,0,-1.8705602373,-1.1719979928,-1.0656162218 H,0,-1.8041080256,1.2728487149,-1.0633503737 H,0,-0.0552122866,1.0400385817,1.4802631946 H,0,-0.1112835842,-1.0391920178,1.478080289 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0828 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.1157 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.333 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0834 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(2,7) 2.1137 calculate D2E/DX2 analytically ! ! R9 R(2,15) 2.3323 calculate D2E/DX2 analytically ! ! R10 R(5,15) 2.2749 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3798 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(7,15) 1.0856 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3797 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(8,16) 1.0855 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.4112 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(10,14) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.658 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.9129 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.8805 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 98.613 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 114.2146 calculate D2E/DX2 analytically ! ! A6 A(3,1,8) 90.0451 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 117.0204 calculate D2E/DX2 analytically ! ! A8 A(6,1,8) 89.5738 calculate D2E/DX2 analytically ! ! A9 A(6,1,16) 73.4356 calculate D2E/DX2 analytically ! ! A10 A(1,2,4) 120.6441 calculate D2E/DX2 analytically ! ! A11 A(1,2,5) 120.8962 calculate D2E/DX2 analytically ! ! A12 A(1,2,7) 109.8901 calculate D2E/DX2 analytically ! ! A13 A(1,2,15) 98.6017 calculate D2E/DX2 analytically ! ! A14 A(4,2,5) 114.2054 calculate D2E/DX2 analytically ! ! A15 A(4,2,7) 90.1051 calculate D2E/DX2 analytically ! ! A16 A(4,2,15) 117.0941 calculate D2E/DX2 analytically ! ! A17 A(5,2,7) 89.6037 calculate D2E/DX2 analytically ! ! A18 A(2,7,10) 99.9483 calculate D2E/DX2 analytically ! ! A19 A(2,7,11) 102.0412 calculate D2E/DX2 analytically ! ! A20 A(10,7,11) 120.9587 calculate D2E/DX2 analytically ! ! A21 A(10,7,15) 121.7552 calculate D2E/DX2 analytically ! ! A22 A(11,7,15) 113.3663 calculate D2E/DX2 analytically ! ! A23 A(1,8,9) 99.9088 calculate D2E/DX2 analytically ! ! A24 A(1,8,12) 102.0573 calculate D2E/DX2 analytically ! ! A25 A(9,8,12) 120.9722 calculate D2E/DX2 analytically ! ! A26 A(9,8,16) 121.7721 calculate D2E/DX2 analytically ! ! A27 A(12,8,16) 113.3693 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 120.7096 calculate D2E/DX2 analytically ! ! A29 A(8,9,13) 120.1466 calculate D2E/DX2 analytically ! ! A30 A(10,9,13) 118.3395 calculate D2E/DX2 analytically ! ! A31 A(7,10,9) 120.706 calculate D2E/DX2 analytically ! ! A32 A(7,10,14) 120.1451 calculate D2E/DX2 analytically ! ! A33 A(9,10,14) 118.3429 calculate D2E/DX2 analytically ! ! A34 A(5,15,7) 81.3258 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0606 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -155.5495 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,7) 102.4495 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,15) 128.623 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,4) 155.5402 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,5) 0.0513 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,7) -101.9497 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,15) -75.7762 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,4) -102.4951 calculate D2E/DX2 analytically ! ! D10 D(8,1,2,5) 102.016 calculate D2E/DX2 analytically ! ! D11 D(8,1,2,7) 0.015 calculate D2E/DX2 analytically ! ! D12 D(8,1,2,15) 26.1885 calculate D2E/DX2 analytically ! ! D13 D(16,1,2,4) -128.6646 calculate D2E/DX2 analytically ! ! D14 D(16,1,2,5) 75.8465 calculate D2E/DX2 analytically ! ! D15 D(16,1,2,7) -26.1545 calculate D2E/DX2 analytically ! ! D16 D(16,1,2,15) 0.0189 calculate D2E/DX2 analytically ! ! D17 D(2,1,8,9) 52.0609 calculate D2E/DX2 analytically ! ! D18 D(2,1,8,12) 176.9168 calculate D2E/DX2 analytically ! ! D19 D(3,1,8,9) -70.7939 calculate D2E/DX2 analytically ! ! D20 D(3,1,8,12) 54.0619 calculate D2E/DX2 analytically ! ! D21 D(6,1,8,9) 174.9911 calculate D2E/DX2 analytically ! ! D22 D(6,1,8,12) -60.1531 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,10) -52.0921 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,11) -176.9426 calculate D2E/DX2 analytically ! ! D25 D(4,2,7,10) 70.7758 calculate D2E/DX2 analytically ! ! D26 D(4,2,7,11) -54.0747 calculate D2E/DX2 analytically ! ! D27 D(5,2,7,10) -175.019 calculate D2E/DX2 analytically ! ! D28 D(5,2,7,11) 60.1305 calculate D2E/DX2 analytically ! ! D29 D(7,5,15,2) 49.9174 calculate D2E/DX2 analytically ! ! D30 D(2,7,10,9) 59.656 calculate D2E/DX2 analytically ! ! D31 D(2,7,10,14) -109.8938 calculate D2E/DX2 analytically ! ! D32 D(11,7,10,9) 170.2782 calculate D2E/DX2 analytically ! ! D33 D(11,7,10,14) 0.7283 calculate D2E/DX2 analytically ! ! D34 D(15,7,10,9) -33.486 calculate D2E/DX2 analytically ! ! D35 D(15,7,10,14) 156.9641 calculate D2E/DX2 analytically ! ! D36 D(10,7,15,5) 122.7907 calculate D2E/DX2 analytically ! ! D37 D(11,7,15,5) -79.3224 calculate D2E/DX2 analytically ! ! D38 D(1,8,9,10) -59.6031 calculate D2E/DX2 analytically ! ! D39 D(1,8,9,13) 109.9571 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,10) -170.2228 calculate D2E/DX2 analytically ! ! D41 D(12,8,9,13) -0.6626 calculate D2E/DX2 analytically ! ! D42 D(16,8,9,10) 33.4441 calculate D2E/DX2 analytically ! ! D43 D(16,8,9,13) -156.9958 calculate D2E/DX2 analytically ! ! D44 D(8,9,10,7) 0.0066 calculate D2E/DX2 analytically ! ! D45 D(8,9,10,14) 169.7409 calculate D2E/DX2 analytically ! ! D46 D(13,9,10,7) -169.7382 calculate D2E/DX2 analytically ! ! D47 D(13,9,10,14) -0.0039 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 1.437242 -0.728941 -0.239123 2 6 0 1.473839 0.652337 -0.237704 3 1 0 1.268560 -1.276109 -1.158736 4 1 0 1.335353 1.209341 -1.156537 5 1 0 2.007564 1.193621 0.533460 6 1 0 1.940686 -1.299516 0.531169 7 6 0 -0.349775 1.419264 0.506640 8 6 0 -0.426530 -1.400047 0.504013 9 6 0 -1.278901 -0.671317 -0.299692 10 6 0 -1.240607 0.739345 -0.298385 11 1 0 -0.206031 2.486327 0.400316 12 1 0 -0.340094 -2.472977 0.395271 13 1 0 -1.870560 -1.171998 -1.065616 14 1 0 -1.804108 1.272849 -1.063350 15 1 0 -0.055212 1.040039 1.480263 16 1 0 -0.111284 -1.039192 1.478080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381764 0.000000 3 H 1.083298 2.146938 0.000000 4 H 2.146851 1.083368 2.486348 0.000000 5 H 2.149046 1.082841 3.083702 1.818847 0.000000 6 H 1.082757 2.149150 1.818813 3.083690 2.494035 7 C 2.892124 2.113716 3.557741 2.376948 2.368266 8 C 2.115722 2.893756 2.377693 3.559573 3.557076 9 C 2.717429 3.055075 2.755593 3.332474 3.869495 10 C 3.054546 2.716518 3.331393 2.755520 3.383629 11 H 3.667040 2.567597 4.331396 2.535814 2.566870 12 H 2.569638 3.668596 2.536769 4.332978 4.355977 13 H 3.438160 3.898543 3.142227 3.994611 4.815916 14 H 3.897802 3.436810 3.993441 3.141485 4.133391 15 H 2.883227 2.332321 3.752496 2.985808 2.274878 16 H 2.333018 2.884060 2.985448 3.753647 3.219825 6 7 8 9 10 6 H 0.000000 7 C 3.555079 0.000000 8 C 2.369506 2.820357 0.000000 9 C 3.383890 2.425691 1.379683 0.000000 10 C 3.868558 1.379832 2.425605 1.411182 0.000000 11 H 4.354094 1.081939 3.894005 3.407606 2.147203 12 H 2.568548 3.893846 1.081885 2.147163 3.407505 13 H 4.134197 3.391079 2.144986 1.089670 2.153768 14 H 4.814877 2.145085 3.390976 2.153787 1.089648 15 H 3.218370 1.085597 2.654234 2.755793 2.158511 16 H 2.274860 2.654163 1.085543 2.158503 2.755793 11 12 13 14 15 11 H 0.000000 12 H 4.961119 0.000000 13 H 4.278196 2.483760 0.000000 14 H 2.483687 4.278098 2.445751 0.000000 15 H 1.811293 3.687770 3.830156 3.095611 0.000000 16 H 3.687796 1.811235 3.095656 3.830151 2.079988 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 1.452972 -0.698221 -0.254204 2 6 0 1.459957 0.683525 -0.253932 3 1 0 1.286040 -1.249591 -1.171623 4 1 0 1.299544 1.236721 -1.171499 5 1 0 1.990334 1.236723 0.511064 6 1 0 1.976908 -1.257276 0.510852 7 6 0 -0.371454 1.411765 0.509872 8 6 0 -0.387764 -1.408545 0.509608 9 6 0 -1.264281 -0.698876 -0.285132 10 6 0 -1.256231 0.712283 -0.285007 11 1 0 -0.251791 2.481581 0.401407 12 1 0 -0.279534 -2.479460 0.400509 13 1 0 -1.853389 -1.212717 -1.044278 14 1 0 -1.839353 1.232993 -1.044060 15 1 0 -0.058224 1.039695 1.480424 16 1 0 -0.069720 -1.040261 1.479979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993264 3.8661452 2.4557169 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.745718615020 -1.319445543037 -0.480375691371 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 2.758918401109 1.291675752871 -0.479862622418 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 H3 Shell 3 S 6 bf 9 - 9 2.430262691450 -2.361384293613 -2.214047110990 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 H4 Shell 4 S 6 bf 10 - 10 2.455782917409 2.337063969637 -2.213811715852 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 H5 Shell 5 S 6 bf 11 - 11 3.761185533723 2.337067072803 0.965770096106 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 3.735814328390 -2.375907826625 0.965369844071 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -0.701946363421 2.667848664417 0.963518536804 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 C8 Shell 8 SP 6 bf 17 - 20 -0.732768567877 -2.661764131325 0.963019370750 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 C9 Shell 9 SP 6 bf 21 - 24 -2.389145764982 -1.320683890401 -0.538821923727 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 C10 Shell 10 SP 6 bf 25 - 28 -2.373932419989 1.346020064349 -0.538585410082 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.475816317489 4.689509031808 0.758549157759 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 -0.528242518269 -4.685500208798 0.756851480118 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 -3.502397252439 -2.291703116171 -1.973398536726 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 -3.475873174412 2.330019755234 -1.972987793028 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 -0.110027121859 1.964738504690 2.797596524501 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 -0.131752485669 -1.965808390211 2.796754494303 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 144.0480354429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\TS\TS PM6.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) = 0.112860277362 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -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=3.91D+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=4.88D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.89D-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=2.50D-06 Max=1.23D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.87D-07 Max=4.39D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=1.01D-07 Max=1.27D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=2.07D-08 Max=1.45D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.64D-09 Max=1.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.05767 -0.95266 -0.92621 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46106 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23495 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95266 -0.92621 -0.80596 -0.75185 1 1 C 1S 0.27697 0.50586 -0.12069 -0.12841 -0.40894 2 1PX -0.04559 0.04559 0.03306 -0.05777 -0.03535 3 1PY 0.06315 0.14397 0.08460 -0.08267 0.27865 4 1PZ 0.01258 -0.00507 -0.01087 0.06217 0.00315 5 2 C 1S 0.27716 0.50644 0.11808 -0.12775 0.40899 6 1PX -0.04629 0.04405 -0.03258 -0.05697 0.03848 7 1PY -0.06256 -0.14403 0.08577 0.08369 0.27817 8 1PZ 0.01258 -0.00509 0.01101 0.06228 -0.00318 9 3 H 1S 0.11889 0.19641 -0.08262 -0.05963 -0.27192 10 4 H 1S 0.11897 0.19681 0.08157 -0.05928 0.27193 11 5 H 1S 0.11328 0.21087 0.07882 -0.01881 0.28967 12 6 H 1S 0.11319 0.21046 -0.07992 -0.01923 -0.28971 13 7 C 1S 0.34952 -0.08814 0.47075 0.36853 -0.04161 14 1PX -0.04197 0.11806 -0.05621 0.05904 0.16501 15 1PY -0.09820 0.03917 0.01143 0.08459 0.02222 16 1PZ -0.05785 0.03532 -0.05762 0.12111 0.05053 17 8 C 1S 0.34925 -0.09053 -0.47040 0.36876 0.04109 18 1PX -0.04092 0.11766 0.05579 0.05799 -0.16464 19 1PY 0.09871 -0.04050 0.01085 -0.08526 0.02396 20 1PZ -0.05782 0.03566 0.05753 0.12098 -0.05090 21 9 C 1S 0.42068 -0.30475 -0.28724 -0.26948 0.18343 22 1PX 0.08956 0.01522 -0.08202 0.14874 -0.01687 23 1PY 0.06800 -0.06905 0.20525 -0.20488 -0.12099 24 1PZ 0.05900 -0.01178 -0.06467 0.17738 0.00848 25 10 C 1S 0.42074 -0.30340 0.28843 -0.26979 -0.18311 26 1PX 0.08884 0.01645 0.08423 0.15102 0.01517 27 1PY -0.06898 0.06983 0.20401 0.20292 -0.12136 28 1PZ 0.05900 -0.01146 0.06472 0.17738 -0.00894 29 11 H 1S 0.12153 -0.01571 0.22685 0.21646 0.00730 30 12 H 1S 0.12139 -0.01683 -0.22676 0.21655 -0.00747 31 13 H 1S 0.13868 -0.12396 -0.13492 -0.18300 0.11933 32 14 H 1S 0.13871 -0.12334 0.13544 -0.18316 -0.11897 33 15 H 1S 0.16162 -0.00731 0.17522 0.23627 0.03371 34 16 H 1S 0.16151 -0.00818 -0.17523 0.23631 -0.03426 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.14383 0.01055 -0.00308 -0.02077 0.02197 2 1PX -0.03131 0.00510 0.19983 -0.11089 -0.11269 3 1PY 0.09394 -0.09586 -0.04579 -0.19030 0.56194 4 1PZ 0.04943 -0.13635 0.42616 -0.22220 -0.03020 5 2 C 1S 0.14390 0.01014 -0.00304 -0.02077 0.02213 6 1PX 0.03235 0.00600 0.20034 -0.10881 -0.11851 7 1PY 0.09348 0.09561 0.04362 0.19151 -0.56073 8 1PZ -0.05003 -0.13630 0.42619 -0.22193 -0.02985 9 3 H 1S -0.12462 0.11930 -0.24207 0.19887 -0.16987 10 4 H 1S 0.12496 0.11904 -0.24204 0.19871 -0.17017 11 5 H 1S 0.07753 -0.02135 0.28218 -0.07448 -0.25503 12 6 H 1S -0.07781 -0.02108 0.28212 -0.07460 -0.25539 13 7 C 1S -0.23979 0.06024 -0.00937 -0.00423 0.02904 14 1PX -0.15048 -0.01351 0.08371 0.24117 0.00964 15 1PY -0.11814 0.34643 0.09821 0.04682 0.04689 16 1PZ -0.25313 -0.15522 0.15877 0.30670 0.14856 17 8 C 1S 0.23985 0.06003 -0.00914 -0.00425 0.02858 18 1PX 0.14930 -0.01741 0.08269 0.24068 0.00984 19 1PY -0.12017 -0.34605 -0.09931 -0.04933 -0.05122 20 1PZ 0.25284 -0.15554 0.15879 0.30681 0.14738 21 9 C 1S -0.28056 0.00147 0.02493 -0.01980 -0.02002 22 1PX 0.07142 -0.13187 -0.20737 -0.18481 -0.14126 23 1PY 0.16610 -0.29652 0.03926 0.28713 -0.05451 24 1PZ 0.11732 -0.23169 -0.13236 -0.16010 -0.07169 25 10 C 1S 0.28061 0.00127 0.02520 -0.01997 -0.01952 26 1PX -0.06950 -0.12843 -0.20797 -0.18806 -0.13943 27 1PY 0.16710 0.29794 -0.03672 -0.28505 0.05605 28 1PZ -0.11751 -0.23150 -0.13250 -0.16011 -0.06998 29 11 H 1S -0.18732 0.26326 0.05765 0.03535 0.03244 30 12 H 1S 0.18756 0.26305 0.05784 0.03515 0.03538 31 13 H 1S -0.25952 0.24397 0.13823 0.04729 0.10280 32 14 H 1S 0.25970 0.24376 0.13852 0.04713 0.10171 33 15 H 1S -0.24397 -0.14801 0.10454 0.23674 0.10623 34 16 H 1S 0.24381 -0.14817 0.10466 0.23691 0.10450 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46106 -0.44022 -0.42925 1 1 C 1S 0.02248 -0.01009 -0.00104 0.00366 -0.00033 2 1PX -0.00005 -0.30225 0.12078 0.16892 -0.15835 3 1PY -0.00110 0.03585 0.00103 0.10774 0.00187 4 1PZ 0.04527 0.19084 0.26890 -0.04919 -0.37573 5 2 C 1S -0.02226 -0.01006 0.00116 0.00352 0.00035 6 1PX -0.00062 -0.30435 -0.11741 0.16798 0.15853 7 1PY -0.00597 -0.03282 0.00265 -0.10947 0.00007 8 1PZ -0.04562 0.18804 -0.27088 -0.04930 0.37583 9 3 H 1S -0.02518 -0.09266 -0.19939 -0.03134 0.27936 10 4 H 1S 0.02371 -0.09076 0.20027 -0.03128 -0.27946 11 5 H 1S -0.03603 -0.02633 -0.20530 -0.00879 0.28242 12 6 H 1S 0.03391 -0.02383 0.20562 -0.00886 -0.28231 13 7 C 1S -0.05064 0.00732 0.05263 0.00574 0.01047 14 1PX 0.09007 0.31274 -0.11558 -0.07263 -0.10576 15 1PY 0.48435 0.04492 0.01191 0.33041 0.05751 16 1PZ -0.11672 -0.22823 -0.29334 -0.03717 -0.23685 17 8 C 1S 0.05087 0.00668 -0.05269 0.00575 -0.01048 18 1PX -0.08506 0.31302 0.11213 -0.07579 0.10617 19 1PY 0.48497 -0.04773 0.01117 -0.32939 0.05640 20 1PZ 0.11836 -0.22437 0.29602 -0.03738 0.23680 21 9 C 1S 0.06356 -0.02264 0.06570 0.04699 0.02031 22 1PX 0.14209 0.28428 -0.25296 -0.04022 -0.14718 23 1PY 0.00285 0.18309 -0.02506 0.38733 0.00605 24 1PZ 0.20133 -0.27711 -0.20510 0.19831 -0.13744 25 10 C 1S -0.06372 -0.02354 -0.06547 0.04698 -0.02026 26 1PX -0.14357 0.28496 0.24929 -0.04462 0.14718 27 1PY 0.00532 -0.18663 -0.02572 -0.38687 0.00472 28 1PZ -0.20146 -0.27516 0.20822 0.19859 0.13763 29 11 H 1S 0.34740 0.08542 0.05331 0.26974 0.06250 30 12 H 1S -0.34724 0.08448 -0.05438 0.26960 -0.06264 31 13 H 1S -0.12657 -0.05300 0.27295 -0.22236 0.16195 32 14 H 1S 0.12747 -0.05597 -0.27220 -0.22257 -0.16185 33 15 H 1S -0.18619 -0.09266 -0.19989 -0.15850 -0.18461 34 16 H 1S 0.18711 -0.08988 0.20106 -0.15845 0.18451 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32533 0.01732 0.03067 0.09825 1 1 C 1S -0.02962 -0.07346 -0.04584 0.06955 0.05826 2 1PX -0.19179 0.48918 0.21838 -0.48604 -0.34849 3 1PY 0.02915 0.09602 0.04152 -0.06734 -0.05439 4 1PZ 0.09873 -0.19140 -0.09245 0.19627 0.14629 5 2 C 1S 0.02148 -0.07647 -0.04482 -0.07054 -0.05861 6 1PX 0.24338 0.46421 0.20974 0.48838 0.34857 7 1PY 0.01600 -0.10341 -0.04265 -0.07311 -0.05815 8 1PZ -0.11862 -0.17952 -0.08915 -0.19756 -0.14656 9 3 H 1S -0.07673 -0.01940 -0.04244 -0.03151 -0.00196 10 4 H 1S 0.07428 -0.02752 -0.04302 0.03099 0.00189 11 5 H 1S 0.05165 -0.01290 -0.04896 0.04271 -0.00091 12 6 H 1S -0.05261 -0.00728 -0.04816 -0.04332 0.00076 13 7 C 1S -0.05510 0.04761 0.08120 0.01883 0.04939 14 1PX -0.46421 0.06023 0.47892 -0.02659 0.34786 15 1PY 0.16021 -0.04714 -0.14720 -0.00737 -0.10026 16 1PZ 0.26621 0.02809 -0.28369 0.01932 -0.18018 17 8 C 1S 0.05973 0.04123 0.08127 -0.01759 -0.04904 18 1PX 0.47034 0.01014 0.48057 0.03404 -0.34801 19 1PY 0.15956 0.02953 0.14227 -0.00546 -0.09624 20 1PZ -0.26192 0.05671 -0.28369 -0.02383 0.17973 21 9 C 1S 0.00011 -0.00637 0.00418 0.01681 -0.05367 22 1PX 0.22525 0.33000 -0.22688 -0.34534 0.30363 23 1PY 0.03506 0.01804 -0.04601 -0.00770 0.00114 24 1PZ -0.27003 -0.28232 0.20711 0.29404 -0.29839 25 10 C 1S -0.00085 -0.00637 0.00433 -0.01677 0.05373 26 1PX -0.18743 0.35247 -0.23100 0.34187 -0.30372 27 1PY 0.03522 -0.02574 0.04876 -0.01087 0.00462 28 1PZ 0.23751 -0.31001 0.21103 -0.29092 0.29863 29 11 H 1S 0.04076 -0.01082 -0.00713 0.00191 0.02132 30 12 H 1S -0.04177 -0.00655 -0.00700 -0.00181 -0.02133 31 13 H 1S 0.05407 0.00377 0.03362 -0.01071 0.00106 32 14 H 1S -0.05321 0.00951 0.03345 0.01126 -0.00099 33 15 H 1S -0.00128 0.09729 -0.01257 0.07270 -0.01730 34 16 H 1S 0.01198 0.09647 -0.01145 -0.07277 0.01733 21 22 23 24 25 V V V V V Eigenvalues -- 0.18493 0.19366 0.20969 0.21010 0.21629 1 1 C 1S 0.01089 0.00310 0.20546 -0.02377 0.01636 2 1PX -0.00013 -0.01139 -0.06387 -0.17218 -0.00073 3 1PY 0.02353 -0.00183 0.62757 0.02571 -0.01584 4 1PZ 0.00053 -0.00457 0.02825 -0.39883 -0.04777 5 2 C 1S -0.01083 0.00310 -0.20479 -0.02614 0.01613 6 1PX 0.00037 -0.01145 0.07234 -0.17196 -0.00035 7 1PY 0.02355 0.00189 0.62738 -0.01695 0.01662 8 1PZ -0.00047 -0.00453 -0.02372 -0.39981 -0.04793 9 3 H 1S 0.00328 -0.00753 0.16849 -0.36454 -0.06337 10 4 H 1S -0.00328 -0.00745 -0.16487 -0.36681 -0.06367 11 5 H 1S -0.00912 0.00538 -0.16796 0.41183 0.02801 12 6 H 1S 0.00901 0.00538 0.16304 0.41300 0.02816 13 7 C 1S -0.03965 -0.14404 0.02932 -0.01863 0.14611 14 1PX 0.13151 0.22078 -0.00103 0.00947 -0.11221 15 1PY 0.22530 0.08766 0.00202 0.04010 -0.40362 16 1PZ 0.02732 0.31222 0.00563 -0.01836 0.07916 17 8 C 1S 0.03939 -0.14381 -0.02910 -0.01894 0.14507 18 1PX -0.12855 0.21970 0.00107 0.00900 -0.10664 19 1PY 0.22629 -0.09059 0.00186 -0.04009 0.40422 20 1PZ -0.02662 0.31170 -0.00545 -0.01835 0.08061 21 9 C 1S 0.14368 0.07171 -0.00620 0.02414 -0.24097 22 1PX -0.05356 0.29615 -0.00678 0.00111 -0.07090 23 1PY 0.56951 -0.06448 -0.03691 -0.01751 0.15139 24 1PZ -0.04704 0.29511 0.00634 0.00465 -0.06936 25 10 C 1S -0.14341 0.07254 0.00621 0.02424 -0.24301 26 1PX 0.06069 0.29714 0.00646 0.00131 -0.07389 27 1PY 0.56904 0.06001 -0.03702 0.01708 -0.14999 28 1PZ 0.04769 0.29520 -0.00633 0.00459 -0.07027 29 11 H 1S -0.24696 0.04592 -0.02675 -0.02848 0.29781 30 12 H 1S 0.24679 0.04525 0.02643 -0.02810 0.29824 31 13 H 1S 0.11091 0.31071 -0.01447 -0.02088 0.16591 32 14 H 1S -0.11046 0.31074 0.01454 -0.02078 0.16606 33 15 H 1S 0.07506 -0.20623 -0.01966 0.03874 -0.28590 34 16 H 1S -0.07535 -0.20581 0.01947 0.03881 -0.28644 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22900 0.23495 0.23825 1 1 C 1S -0.00721 0.08895 0.09892 -0.47037 -0.02671 2 1PX -0.01923 0.03858 0.02198 -0.13184 0.00482 3 1PY -0.00755 0.02371 -0.06836 -0.03076 -0.04001 4 1PZ 0.00286 0.01468 -0.01953 -0.06254 0.02924 5 2 C 1S 0.00719 -0.08925 0.09952 0.47126 0.02606 6 1PX 0.01922 -0.03844 0.02296 0.13183 -0.00529 7 1PY -0.00779 0.02392 0.06749 -0.03150 -0.04044 8 1PZ -0.00261 -0.01445 -0.01968 0.06208 -0.02911 9 3 H 1S 0.00455 -0.03578 -0.10348 0.25248 0.01898 10 4 H 1S -0.00429 0.03621 -0.10366 -0.25366 -0.01827 11 5 H 1S -0.00327 0.07183 -0.07827 -0.40797 0.02382 12 6 H 1S 0.00308 -0.07168 -0.07812 0.40732 -0.02330 13 7 C 1S 0.21308 -0.16733 0.39975 0.00792 0.18641 14 1PX -0.23190 -0.01892 0.04672 -0.01076 0.05243 15 1PY -0.03631 0.11574 0.14328 0.01568 0.36949 16 1PZ -0.34140 -0.15168 0.14474 0.01103 -0.00858 17 8 C 1S -0.21372 0.16623 0.39947 -0.00895 -0.18689 18 1PX 0.23214 0.01990 0.04523 0.01063 -0.04951 19 1PY -0.04123 0.11608 -0.14234 0.01576 0.37000 20 1PZ 0.34133 0.15083 0.14470 -0.01137 0.00694 21 9 C 1S 0.35277 -0.34042 -0.00715 -0.07400 -0.15236 22 1PX 0.24884 0.13143 -0.05797 0.04263 -0.07997 23 1PY -0.03296 -0.05585 0.03288 0.00424 -0.28310 24 1PZ 0.17432 0.15586 -0.08022 0.07043 -0.10123 25 10 C 1S -0.35185 0.33984 -0.00512 0.07401 0.15016 26 1PX -0.24840 -0.13185 -0.05869 -0.04236 0.07730 27 1PY -0.02956 -0.05466 -0.03330 0.00479 -0.28567 28 1PZ -0.17345 -0.15551 -0.08086 -0.07025 0.10215 29 11 H 1S -0.14927 -0.00093 -0.38525 -0.00006 -0.43418 30 12 H 1S 0.14762 0.00216 -0.38389 0.00094 0.43443 31 13 H 1S -0.04832 0.40016 -0.05115 0.11435 -0.10890 32 14 H 1S 0.04842 -0.39934 -0.05271 -0.11418 0.11184 33 15 H 1S 0.20187 0.31481 -0.32080 0.00351 -0.02384 34 16 H 1S -0.20084 -0.31363 -0.32124 -0.00261 0.02563 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24445 0.24461 0.24928 1 1 C 1S -0.04504 0.09848 -0.36232 0.06526 2 1PX -0.00360 -0.16531 -0.04673 -0.01035 3 1PY 0.03329 0.01306 0.27322 -0.01652 4 1PZ 0.00734 -0.45014 0.05868 0.00117 5 2 C 1S -0.04499 -0.11654 -0.35587 -0.06430 6 1PX -0.00392 0.16241 -0.05763 0.01032 7 1PY -0.03303 -0.00249 -0.27245 -0.01587 8 1PZ 0.00754 0.45199 0.03623 -0.00131 9 3 H 1S 0.04556 -0.41704 0.38522 -0.05711 10 4 H 1S 0.04555 0.43529 0.36305 0.05611 11 5 H 1S 0.04065 -0.26242 0.33747 0.05558 12 6 H 1S 0.04092 0.27964 0.32512 -0.05651 13 7 C 1S 0.09182 0.00149 0.10225 0.31120 14 1PX -0.12583 0.00593 0.04600 0.02282 15 1PY 0.14274 0.02400 -0.01227 -0.08979 16 1PZ -0.22833 -0.00896 0.05735 0.17338 17 8 C 1S 0.09299 0.00369 0.10119 -0.31211 18 1PX -0.12737 -0.00337 0.04633 -0.02416 19 1PY -0.14378 0.02466 0.01024 -0.08957 20 1PZ -0.22901 0.01175 0.05636 -0.17373 21 9 C 1S -0.29766 -0.01227 0.01765 -0.06265 22 1PX 0.06956 -0.01135 -0.03793 0.19839 23 1PY 0.24404 -0.02394 -0.01399 0.05091 24 1PZ 0.12842 -0.01464 -0.02776 0.26139 25 10 C 1S -0.29875 0.01308 0.01741 0.06279 26 1PX 0.06663 0.00913 -0.03911 -0.19758 27 1PY -0.24284 -0.02336 0.01586 0.05333 28 1PZ 0.12807 0.01316 -0.02952 -0.26120 29 11 H 1S -0.19768 -0.02592 -0.06123 -0.10390 30 12 H 1S -0.20066 0.02282 -0.06216 0.10442 31 13 H 1S 0.39656 -0.01208 -0.05035 0.28378 32 14 H 1S 0.39631 0.00954 -0.05220 -0.28375 33 15 H 1S 0.17170 0.01261 -0.12926 -0.38389 34 16 H 1S 0.17224 -0.01909 -0.12735 0.38485 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11903 2 1PX 0.01085 1.02279 3 1PY -0.05844 -0.00964 1.02285 4 1PZ -0.00610 0.03903 0.00793 1.11574 5 2 C 1S 0.30557 -0.07156 0.49467 0.03040 1.11900 6 1PX -0.07628 0.66185 0.04505 -0.22457 0.01141 7 1PY -0.49399 -0.05847 -0.64637 0.02110 0.05832 8 1PZ 0.03008 -0.22476 -0.01904 0.19344 -0.00607 9 3 H 1S 0.55449 -0.14659 -0.39572 -0.69507 -0.00745 10 4 H 1S -0.00744 0.01681 -0.01210 0.00263 0.55443 11 5 H 1S -0.00970 0.01898 -0.01509 -0.01898 0.55470 12 6 H 1S 0.55478 0.38134 -0.40073 0.59531 -0.00971 13 7 C 1S -0.00427 0.03249 0.00075 -0.01399 0.01380 14 1PX 0.00870 0.00843 -0.02248 -0.00299 0.10893 15 1PY 0.00404 -0.00732 0.01035 0.00281 -0.04893 16 1PZ -0.01254 0.01829 0.01445 -0.00981 -0.06682 17 8 C 1S 0.01359 -0.13435 -0.01863 0.04789 -0.00427 18 1PX 0.10892 -0.40083 -0.08362 0.17392 0.00868 19 1PY 0.04757 -0.14698 -0.01610 0.05699 -0.00412 20 1PZ -0.06654 0.22217 0.04868 -0.09426 -0.01256 21 9 C 1S -0.00181 0.00220 0.00067 0.00571 -0.00624 22 1PX -0.02102 -0.00754 0.02394 -0.00276 -0.03936 23 1PY -0.00417 0.00058 0.00585 -0.00783 -0.00557 24 1PZ 0.02366 0.01307 -0.02102 0.00325 0.02948 25 10 C 1S -0.00624 0.01330 0.00005 -0.00548 -0.00181 26 1PX -0.03925 0.21652 0.02814 -0.08631 -0.02102 27 1PY 0.00601 -0.02452 -0.00582 0.01159 0.00442 28 1PZ 0.02945 -0.17294 -0.02371 0.06748 0.02370 29 11 H 1S 0.00905 0.00559 0.01367 -0.00217 -0.00498 30 12 H 1S -0.00497 0.00256 -0.00108 -0.00025 0.00901 31 13 H 1S 0.00419 -0.02531 -0.00129 0.00860 0.00346 32 14 H 1S 0.00346 -0.00330 -0.00005 0.00160 0.00421 33 15 H 1S -0.00850 0.05395 0.00705 -0.01926 0.00530 34 16 H 1S 0.00531 -0.02228 0.00146 0.01238 -0.00850 6 7 8 9 10 6 1PX 1.02292 7 1PY 0.00968 1.02266 8 1PZ 0.03899 -0.00838 1.11570 9 3 H 1S 0.01684 0.01196 0.00268 0.85613 10 4 H 1S -0.14201 0.39734 -0.69514 -0.02616 0.85614 11 5 H 1S 0.38591 0.39648 0.59527 0.07692 -0.01060 12 6 H 1S 0.01901 0.01494 -0.01893 -0.01060 0.07692 13 7 C 1S -0.13463 0.02016 0.04810 0.00881 0.00666 14 1PX -0.39852 0.08780 0.17346 0.03327 0.01386 15 1PY 0.15115 -0.01856 -0.05890 -0.01358 -0.00280 16 1PZ 0.22177 -0.05109 -0.09422 -0.01838 -0.01078 17 8 C 1S 0.03242 -0.00109 -0.01396 0.00668 0.00881 18 1PX 0.00891 0.02249 -0.00306 0.01393 0.03349 19 1PY 0.00743 0.01001 -0.00281 0.00265 0.01324 20 1PZ 0.01805 -0.01464 -0.00978 -0.01081 -0.01844 21 9 C 1S 0.01329 -0.00019 -0.00548 0.00072 0.00161 22 1PX 0.21583 -0.03043 -0.08616 -0.02818 0.00247 23 1PY 0.02193 -0.00572 -0.01059 -0.00412 -0.00100 24 1PZ -0.17215 0.02548 0.06725 0.02073 -0.00104 25 10 C 1S 0.00222 -0.00068 0.00572 0.00161 0.00071 26 1PX -0.00784 -0.02382 -0.00270 0.00247 -0.02826 27 1PY -0.00039 0.00613 0.00786 0.00097 0.00446 28 1PZ 0.01336 0.02091 0.00328 -0.00102 0.02082 29 11 H 1S 0.00252 0.00106 -0.00024 -0.00233 0.00617 30 12 H 1S 0.00532 -0.01366 -0.00212 0.00621 -0.00233 31 13 H 1S -0.00328 0.00008 0.00160 0.00669 0.00308 32 14 H 1S -0.02528 0.00155 0.00859 0.00308 0.00670 33 15 H 1S -0.02223 -0.00125 0.01233 0.00252 0.00108 34 16 H 1S 0.05372 -0.00761 -0.01920 0.00103 0.00253 11 12 13 14 15 11 5 H 1S 0.86254 12 6 H 1S -0.02605 0.86255 13 7 C 1S -0.00043 0.00896 1.12398 14 1PX 0.02496 0.03426 0.03134 0.98503 15 1PY -0.00054 -0.01435 0.03030 -0.00234 1.08817 16 1PZ -0.01254 -0.02078 0.03546 0.02416 -0.04806 17 8 C 1S 0.00896 -0.00043 -0.03375 -0.04113 0.02966 18 1PX 0.03450 0.02492 -0.04161 -0.22924 0.07366 19 1PY 0.01400 0.00027 -0.02926 -0.07086 0.02697 20 1PZ -0.02081 -0.01254 0.01853 0.12770 -0.04528 21 9 C 1S 0.00203 0.00799 -0.00277 0.00248 0.01310 22 1PX 0.00866 -0.03162 0.00704 0.00225 -0.01867 23 1PY 0.00207 -0.00775 -0.00752 0.02574 0.01548 24 1PZ -0.00719 0.03346 -0.01580 0.02077 0.00101 25 10 C 1S 0.00804 0.00203 0.29850 -0.33553 -0.25411 26 1PX -0.03163 0.00862 0.36554 0.19254 -0.34549 27 1PY 0.00815 -0.00217 0.23666 -0.30807 -0.06270 28 1PZ 0.03360 -0.00717 0.25169 -0.62841 -0.12413 29 11 H 1S 0.00681 -0.00196 0.55286 0.07729 0.80636 30 12 H 1S -0.00197 0.00683 0.01342 0.01314 -0.01002 31 13 H 1S 0.00248 0.00015 0.03980 -0.05927 -0.02633 32 14 H 1S 0.00015 0.00246 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0.24877 0.30516 0.70760 21 22 23 24 25 21 9 C 1S 1.10056 22 1PX -0.05294 1.00980 23 1PY -0.02867 0.02681 0.99274 24 1PZ -0.03464 0.00543 0.02302 1.05060 25 10 C 1S 0.28487 -0.01385 0.48764 0.03096 1.10059 26 1PX -0.01936 0.36967 -0.01939 -0.24245 -0.05264 27 1PY -0.48744 0.00783 -0.64804 -0.01523 0.02930 28 1PZ 0.03082 -0.24228 0.01782 0.31139 -0.03459 29 11 H 1S 0.04892 -0.00266 0.06707 0.00969 -0.01343 30 12 H 1S -0.01343 -0.01598 0.00262 -0.00270 0.04893 31 13 H 1S 0.56721 -0.42766 -0.37756 -0.56418 -0.01954 32 14 H 1S -0.01954 0.00756 -0.01999 -0.01002 0.56723 33 15 H 1S -0.01653 0.03871 -0.01731 -0.03438 0.00167 34 16 H 1S 0.00167 -0.02987 0.00624 0.00066 -0.01654 26 27 28 29 30 26 1PX 1.00931 27 1PY -0.02704 0.99341 28 1PZ 0.00503 -0.02306 1.05077 29 11 H 1S -0.01608 -0.00243 -0.00265 0.86535 30 12 H 1S -0.00350 -0.06704 0.00974 0.00219 0.86532 31 13 H 1S 0.00777 0.01992 -0.01000 -0.01274 -0.01991 32 14 H 1S -0.42329 0.38255 -0.56409 -0.01991 -0.01274 33 15 H 1S -0.02997 -0.00589 0.00069 -0.00636 0.00059 34 16 H 1S 0.03890 0.01687 -0.03438 0.00061 -0.00634 31 32 33 34 31 13 H 1S 0.86251 32 14 H 1S -0.01509 0.86248 33 15 H 1S 0.00759 0.07757 0.85080 34 16 H 1S 0.07760 0.00759 0.04887 0.85078 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11903 2 1PX 0.00000 1.02279 3 1PY 0.00000 0.00000 1.02285 4 1PZ 0.00000 0.00000 0.00000 1.11574 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 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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 0.86251 32 14 H 1S 0.00000 0.86248 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.85078 Gross orbital populations: 1 1 1 C 1S 1.11903 2 1PX 1.02279 3 1PY 1.02285 4 1PZ 1.11574 5 2 C 1S 1.11900 6 1PX 1.02292 7 1PY 1.02266 8 1PZ 1.11570 9 3 H 1S 0.85613 10 4 H 1S 0.85614 11 5 H 1S 0.86254 12 6 H 1S 0.86255 13 7 C 1S 1.12398 14 1PX 0.98503 15 1PY 1.08817 16 1PZ 1.07109 17 8 C 1S 1.12398 18 1PX 0.98536 19 1PY 1.08811 20 1PZ 1.07121 21 9 C 1S 1.10056 22 1PX 1.00980 23 1PY 0.99274 24 1PZ 1.05060 25 10 C 1S 1.10059 26 1PX 1.00931 27 1PY 0.99341 28 1PZ 1.05077 29 11 H 1S 0.86535 30 12 H 1S 0.86532 31 13 H 1S 0.86251 32 14 H 1S 0.86248 33 15 H 1S 0.85080 34 16 H 1S 0.85078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280417 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280266 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856131 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856142 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862540 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268277 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268661 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153708 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.154077 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865349 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865315 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862506 0.000000 0.000000 0.000000 14 H 0.000000 0.862483 0.000000 0.000000 15 H 0.000000 0.000000 0.850804 0.000000 16 H 0.000000 0.000000 0.000000 0.850777 Mulliken charges: 1 1 C -0.280417 2 C -0.280266 3 H 0.143869 4 H 0.143858 5 H 0.137460 6 H 0.137454 7 C -0.268277 8 C -0.268661 9 C -0.153708 10 C -0.154077 11 H 0.134651 12 H 0.134685 13 H 0.137494 14 H 0.137517 15 H 0.149196 16 H 0.149223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000905 2 C 0.001052 7 C 0.015570 8 C 0.015246 9 C -0.016213 10 C -0.016560 APT charges: 1 1 C -0.303802 2 C -0.303767 3 H 0.135723 4 H 0.135729 5 H 0.150717 6 H 0.150691 7 C -0.219354 8 C -0.220195 9 C -0.193783 10 C -0.194949 11 H 0.154967 12 H 0.154920 13 H 0.154216 14 H 0.154348 15 H 0.122186 16 H 0.122275 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017388 2 C -0.017321 7 C 0.057800 8 C 0.057000 9 C -0.039566 10 C -0.040601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0015 Z= 0.1479 Tot= 0.5518 N-N= 1.440480354429D+02 E-N=-2.461459729747D+02 KE=-2.102705244524D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057671 -1.075218 2 O -0.952660 -0.971421 3 O -0.926215 -0.941258 4 O -0.805958 -0.818322 5 O -0.751852 -0.777570 6 O -0.656492 -0.680202 7 O -0.619270 -0.613096 8 O -0.588267 -0.586492 9 O -0.530479 -0.499588 10 O -0.512342 -0.489805 11 O -0.501749 -0.505143 12 O -0.462284 -0.453819 13 O -0.461061 -0.480602 14 O -0.440222 -0.447707 15 O -0.429253 -0.457704 16 O -0.327561 -0.360845 17 O -0.325326 -0.354734 18 V 0.017321 -0.260068 19 V 0.030666 -0.254560 20 V 0.098253 -0.218327 21 V 0.184933 -0.168046 22 V 0.193658 -0.188142 23 V 0.209695 -0.151711 24 V 0.210097 -0.237059 25 V 0.216290 -0.211591 26 V 0.218223 -0.178892 27 V 0.224912 -0.243699 28 V 0.229003 -0.244546 29 V 0.234946 -0.245869 30 V 0.238247 -0.189034 31 V 0.239724 -0.207088 32 V 0.244455 -0.201759 33 V 0.244612 -0.228595 34 V 0.249276 -0.209636 Total kinetic energy from orbitals=-2.102705244524D+01 Exact polarizability: 62.756 0.026 67.151 6.718 -0.044 33.560 Approx polarizability: 52.473 0.032 60.145 7.647 -0.047 24.974 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 --- -948.3377 -3.4658 -2.1351 -0.1029 -0.0054 1.2526 Low frequencies --- 5.8172 145.1519 200.6873 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5155957 4.8971538 3.6313823 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 -- -948.3377 145.1517 200.6872 Red. masses -- 6.8336 2.0451 4.7278 Frc consts -- 3.6210 0.0254 0.1122 IR Inten -- 15.7409 0.5770 2.1953 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 -0.01 0.21 0.09 3 1 -0.19 -0.05 0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 4 1 -0.19 0.05 0.08 -0.20 -0.21 -0.29 0.18 0.30 0.09 5 1 -0.19 0.05 0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 6 1 -0.19 -0.05 0.08 0.03 0.28 0.37 -0.09 0.09 -0.12 7 6 -0.33 0.09 0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 8 6 -0.33 -0.09 0.09 -0.07 -0.05 -0.05 -0.25 -0.14 0.10 9 6 0.03 -0.11 0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 10 6 0.03 0.11 0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 11 1 -0.10 0.06 0.07 0.06 -0.04 0.14 0.25 -0.14 -0.10 12 1 -0.10 -0.06 0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 13 1 0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 14 1 0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 15 1 0.25 -0.08 -0.17 0.10 -0.12 0.02 0.03 -0.11 -0.01 16 1 0.25 0.07 -0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 4 5 6 A A A Frequencies -- 272.3347 355.1026 406.8966 Red. masses -- 2.6569 2.7479 2.0294 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4123 0.6349 1.2552 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 1 0.20 0.00 0.06 -0.09 0.01 -0.01 0.18 -0.06 -0.01 4 1 0.20 0.00 0.06 -0.09 -0.01 -0.01 -0.18 -0.06 0.01 5 1 0.03 -0.01 0.13 -0.09 -0.01 -0.01 -0.17 0.03 0.01 6 1 0.03 0.01 0.13 -0.09 0.01 -0.01 0.17 0.03 -0.01 7 6 0.03 0.07 -0.16 -0.01 0.22 -0.01 -0.05 0.01 0.06 8 6 0.03 -0.07 -0.16 -0.02 -0.22 -0.01 0.05 0.01 -0.06 9 6 -0.14 0.00 0.09 0.13 0.00 0.04 -0.11 0.03 0.12 10 6 -0.14 0.00 0.09 0.13 0.00 0.04 0.11 0.03 -0.12 11 1 0.03 0.06 -0.35 -0.09 0.21 -0.26 0.06 0.00 0.09 12 1 0.03 -0.06 -0.35 -0.09 -0.21 -0.26 -0.06 0.00 -0.09 13 1 -0.33 0.04 0.21 0.19 0.10 -0.10 -0.39 -0.01 0.36 14 1 -0.33 -0.04 0.21 0.19 -0.11 -0.10 0.39 -0.01 -0.36 15 1 0.13 0.22 -0.14 -0.01 0.47 0.07 -0.28 -0.02 0.13 16 1 0.12 -0.22 -0.14 -0.02 -0.47 0.07 0.29 -0.02 -0.13 7 8 9 A A A Frequencies -- 467.5474 592.4386 662.0451 Red. masses -- 3.6328 2.3567 1.0869 Frc consts -- 0.4679 0.4873 0.2807 IR Inten -- 3.5610 3.2312 5.9871 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 -0.06 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 3 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 4 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 5 1 -0.29 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.07 0.29 6 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 7 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 8 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 9 6 0.08 0.04 -0.07 0.13 0.13 0.13 0.00 0.00 0.02 10 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 11 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 12 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 13 1 0.25 0.07 -0.22 0.22 0.04 0.08 0.03 0.00 -0.01 14 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 15 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 16 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 10 11 12 A A A Frequencies -- 712.9650 796.8366 863.1815 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4577 0.4528 IR Inten -- 23.7908 0.0041 9.0547 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 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 0.05 0.42 -0.26 4 1 -0.01 -0.02 -0.02 0.03 -0.02 -0.03 0.04 -0.42 -0.26 5 1 0.04 0.01 -0.04 0.06 0.02 -0.04 -0.21 0.42 -0.16 6 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 -0.22 -0.42 -0.16 7 6 -0.01 -0.04 0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 8 6 0.00 0.04 0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 9 6 -0.05 0.01 0.03 0.07 0.02 -0.03 0.01 0.00 0.00 10 6 -0.05 -0.01 0.03 -0.07 0.02 0.03 0.01 0.00 0.00 11 1 0.31 -0.10 -0.30 0.41 -0.11 -0.33 0.00 0.00 0.00 12 1 0.32 0.10 -0.31 -0.40 -0.11 0.33 0.00 0.00 0.01 13 1 0.28 0.02 -0.24 -0.05 0.01 0.06 -0.03 0.00 0.03 14 1 0.28 -0.03 -0.24 0.05 0.01 -0.06 -0.03 0.00 0.03 15 1 -0.29 0.16 0.18 -0.36 0.14 0.20 -0.02 -0.01 0.01 16 1 -0.29 -0.16 0.18 0.36 0.14 -0.20 -0.02 0.01 0.01 13 14 15 A A A Frequencies -- 898.0472 924.2229 927.1267 Red. masses -- 1.2698 1.1337 1.0662 Frc consts -- 0.6034 0.5706 0.5400 IR Inten -- 8.8778 26.7795 0.8813 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 1 0.24 -0.02 -0.07 -0.09 -0.02 0.03 0.46 0.02 -0.13 4 1 0.23 0.01 -0.07 -0.10 0.02 0.03 -0.46 0.03 0.13 5 1 0.21 -0.03 -0.10 -0.07 -0.02 0.04 0.45 -0.03 -0.25 6 1 0.21 0.03 -0.10 -0.07 0.02 0.05 -0.44 -0.02 0.25 7 6 -0.03 -0.01 0.06 -0.01 0.04 0.01 0.00 0.00 0.00 8 6 -0.03 0.01 0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 6 0.01 0.04 -0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 10 6 0.01 -0.04 -0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 11 1 -0.32 0.02 -0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 12 1 -0.32 -0.02 -0.06 0.45 0.02 -0.02 0.01 0.00 0.02 13 1 -0.20 -0.06 0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 14 1 -0.20 0.06 0.19 -0.33 0.03 0.27 0.01 -0.02 -0.03 15 1 -0.27 0.26 0.21 -0.27 -0.11 0.05 0.05 0.01 -0.02 16 1 -0.27 -0.26 0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 16 17 18 A A A Frequencies -- 954.7106 973.5397 1035.6401 Red. masses -- 1.3240 1.4214 1.1320 Frc consts -- 0.7110 0.7937 0.7153 IR Inten -- 5.4546 2.0756 0.7627 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 1 -0.21 -0.02 0.07 -0.04 0.01 0.00 -0.29 -0.10 0.10 4 1 -0.21 0.02 0.07 0.04 0.01 0.00 0.29 -0.10 -0.10 5 1 -0.21 0.02 0.10 0.00 -0.02 0.01 0.28 -0.05 -0.16 6 1 -0.21 -0.02 0.10 0.00 -0.02 -0.01 -0.28 -0.05 0.16 7 6 -0.01 -0.10 0.03 0.02 -0.02 -0.02 0.03 0.03 -0.02 8 6 -0.01 0.10 0.03 -0.02 -0.02 0.02 -0.03 0.03 0.02 9 6 0.04 0.02 -0.03 0.10 0.02 -0.08 0.01 -0.02 -0.02 10 6 0.04 -0.02 -0.03 -0.10 0.02 0.08 -0.01 -0.02 0.02 11 1 -0.04 -0.11 -0.42 -0.17 0.01 0.05 -0.19 0.08 0.27 12 1 -0.04 0.11 -0.42 0.17 0.01 -0.05 0.19 0.07 -0.27 13 1 -0.10 -0.11 0.17 -0.48 -0.03 0.42 0.03 -0.07 0.00 14 1 -0.10 0.11 0.17 0.48 -0.04 -0.42 -0.03 -0.07 0.00 15 1 0.31 0.22 0.01 0.20 0.00 -0.07 -0.39 0.02 0.12 16 1 0.31 -0.23 0.01 -0.20 0.00 0.07 0.39 0.01 -0.12 19 20 21 A A A Frequencies -- 1047.8504 1092.1860 1092.8387 Red. masses -- 1.4822 1.2371 1.3039 Frc consts -- 0.9588 0.8695 0.9175 IR Inten -- 10.1555 87.9212 25.6278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.08 -0.01 0.03 0.05 0.01 -0.01 2 6 0.03 0.00 -0.01 0.00 0.00 0.01 -0.10 0.01 0.03 3 1 0.20 0.04 -0.06 0.48 0.08 -0.13 -0.13 0.03 0.01 4 1 -0.20 0.04 0.05 0.17 -0.07 -0.06 0.48 -0.05 -0.11 5 1 -0.13 0.02 0.08 0.15 -0.03 -0.08 0.38 -0.12 -0.19 6 1 0.13 0.01 -0.08 0.39 0.10 -0.20 -0.08 -0.04 0.04 7 6 0.01 0.10 -0.04 -0.02 0.00 0.03 -0.08 0.04 0.05 8 6 -0.01 0.10 0.04 -0.08 -0.03 0.06 0.03 0.02 -0.01 9 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.02 -0.01 -0.02 -0.01 10 6 0.01 -0.06 0.07 -0.01 0.02 -0.02 0.01 -0.01 -0.02 11 1 0.39 0.05 0.28 0.08 -0.02 -0.09 0.40 -0.05 -0.16 12 1 -0.39 0.05 -0.28 0.37 0.05 -0.18 -0.16 -0.01 0.01 13 1 -0.04 -0.20 0.06 0.00 -0.02 -0.01 0.00 -0.10 0.03 14 1 0.04 -0.21 -0.06 0.00 0.09 0.02 0.00 -0.04 -0.03 15 1 -0.15 -0.31 -0.10 0.15 0.01 -0.03 0.44 -0.15 -0.18 16 1 0.15 -0.31 0.10 0.44 0.10 -0.17 -0.13 -0.09 0.08 22 23 24 A A A Frequencies -- 1132.4391 1176.4115 1247.8334 Red. masses -- 1.4926 1.2991 1.1551 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3248 3.2335 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 1 0.04 0.44 -0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 4 1 -0.03 0.44 0.17 0.04 0.00 -0.01 0.01 0.01 0.01 5 1 0.14 -0.46 0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 6 1 -0.14 -0.46 -0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 7 6 0.01 0.00 0.00 -0.04 -0.04 -0.02 -0.05 0.00 -0.05 8 6 -0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 9 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 10 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 11 1 -0.03 0.00 0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 12 1 0.03 0.00 -0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 13 1 0.01 0.01 -0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 14 1 -0.01 0.01 0.01 -0.21 -0.60 -0.13 0.26 0.55 0.22 15 1 -0.07 0.04 0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 16 1 0.07 0.04 -0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 25 26 27 A A A Frequencies -- 1298.0699 1306.1395 1324.1746 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1898 0.3210 23.8747 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 0.00 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 1 -0.02 0.01 0.00 0.10 -0.44 0.22 0.15 -0.41 0.26 4 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.40 -0.26 5 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 6 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.08 -0.39 -0.29 7 6 0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 8 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 9 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 11 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 12 1 0.16 -0.02 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 13 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 14 1 -0.19 -0.29 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 15 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 16 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 28 29 30 A A A Frequencies -- 1328.2386 1388.6770 1443.9160 Red. masses -- 1.1035 2.1696 3.9005 Frc consts -- 1.1470 2.4651 4.7913 IR Inten -- 9.6743 15.5485 1.3725 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 -0.25 0.03 3 1 0.00 0.02 -0.01 0.08 -0.03 0.02 0.30 -0.06 0.12 4 1 0.00 0.02 0.01 0.08 0.03 0.02 0.30 0.05 0.12 5 1 0.00 0.00 -0.01 0.05 0.02 -0.08 0.14 0.04 -0.31 6 1 0.00 0.00 0.01 0.05 -0.02 -0.08 0.14 -0.04 -0.31 7 6 0.03 0.02 0.03 -0.10 -0.07 -0.12 0.03 -0.08 -0.06 8 6 -0.03 0.02 -0.03 -0.10 0.07 -0.12 0.03 0.08 -0.06 9 6 -0.02 0.03 -0.03 0.07 0.12 0.06 0.05 -0.21 0.04 10 6 0.02 0.03 0.03 0.07 -0.12 0.06 0.05 0.21 0.04 11 1 -0.26 0.01 -0.42 0.25 -0.06 0.41 -0.24 -0.02 -0.05 12 1 0.26 0.00 0.42 0.25 0.06 0.41 -0.24 0.02 -0.05 13 1 0.05 -0.17 0.05 0.15 -0.18 0.18 -0.09 0.03 0.02 14 1 -0.06 -0.17 -0.05 0.15 0.18 0.18 -0.09 -0.03 0.01 15 1 -0.15 -0.43 -0.09 0.01 0.32 0.01 -0.25 0.08 0.09 16 1 0.14 -0.44 0.09 0.01 -0.32 0.01 -0.25 -0.08 0.09 31 32 33 A A A Frequencies -- 1605.7978 1609.7531 2704.6682 Red. masses -- 8.9466 7.0504 1.0872 Frc consts -- 13.5922 10.7642 4.6858 IR Inten -- 1.5995 0.1683 0.7455 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 0.00 0.01 0.02 -0.01 -0.02 0.00 -0.05 2 6 0.01 -0.39 -0.01 -0.01 0.00 0.01 0.02 0.00 0.05 3 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 4 1 0.08 0.00 0.19 0.01 -0.02 -0.01 -0.06 0.26 -0.39 5 1 -0.11 0.01 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 6 1 -0.11 0.00 -0.18 -0.06 -0.03 0.01 0.23 -0.27 0.33 7 6 0.13 0.15 0.14 -0.20 -0.18 -0.20 0.00 0.01 -0.01 8 6 0.11 -0.14 0.12 0.20 -0.19 0.21 0.00 0.01 0.01 9 6 -0.13 0.34 -0.11 -0.25 0.22 -0.24 0.00 0.00 0.00 10 6 -0.15 -0.35 -0.13 0.24 0.20 0.23 0.00 0.00 0.00 11 1 0.05 0.10 0.04 0.02 -0.16 0.09 -0.01 -0.09 0.00 12 1 0.05 -0.09 0.05 -0.02 -0.16 -0.09 0.01 -0.08 0.00 13 1 0.01 0.04 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 14 1 0.01 -0.01 -0.07 -0.08 -0.37 -0.01 -0.02 0.02 -0.03 15 1 0.12 -0.14 0.02 -0.09 0.16 -0.09 0.05 -0.05 0.14 16 1 0.11 0.13 0.01 0.10 0.17 0.09 -0.05 -0.04 -0.13 34 35 36 A A A Frequencies -- 2708.6760 2711.7335 2735.7946 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7089 4.7168 4.8808 IR Inten -- 26.4702 10.0008 86.9843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -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 1 0.00 0.02 0.02 0.02 0.07 0.10 -0.07 -0.27 -0.39 4 1 0.00 -0.01 0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 5 1 0.03 0.03 0.04 -0.06 -0.07 -0.09 -0.24 -0.28 -0.34 6 1 0.03 -0.04 0.05 0.06 -0.07 0.08 -0.24 0.29 -0.35 7 6 0.01 -0.04 0.04 0.01 -0.04 0.04 0.00 0.00 0.00 8 6 0.01 0.04 0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 9 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 11 1 0.06 0.36 -0.01 0.05 0.36 -0.01 0.01 0.06 0.00 12 1 0.05 -0.35 -0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 13 1 0.09 0.08 0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 14 1 0.09 -0.08 0.11 0.11 -0.10 0.13 0.02 -0.02 0.02 15 1 -0.18 0.17 -0.53 -0.16 0.16 -0.48 -0.01 0.01 -0.03 16 1 -0.18 -0.16 -0.52 0.17 0.16 0.49 -0.01 -0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0898 2758.4180 2762.5830 Red. masses -- 1.0730 1.0529 1.0517 Frc consts -- 4.7882 4.7200 4.7289 IR Inten -- 65.8256 90.5348 28.2179 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 1 0.01 0.02 0.04 0.07 0.21 0.35 -0.04 -0.13 -0.22 4 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 5 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 -0.11 -0.11 -0.16 6 1 -0.01 0.01 -0.02 -0.18 0.19 -0.28 0.11 -0.12 0.16 7 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 8 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 0.02 9 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 10 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 11 1 0.02 0.16 -0.01 0.04 0.29 -0.03 0.06 0.50 -0.05 12 1 -0.02 0.16 0.01 0.03 -0.28 -0.03 -0.05 0.50 0.05 13 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 -0.01 0.00 -0.01 14 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 0.03 -0.02 0.03 15 1 -0.04 0.03 -0.11 0.02 -0.04 0.07 0.11 -0.13 0.32 16 1 0.04 0.03 0.11 0.02 0.03 0.07 -0.10 -0.13 -0.31 40 41 42 A A A Frequencies -- 2763.7507 2771.6614 2774.1181 Red. masses -- 1.0706 1.0500 1.0525 Frc consts -- 4.8182 4.7523 4.7721 IR Inten -- 118.2428 24.7288 141.0248 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 1 -0.03 -0.10 -0.17 -0.03 -0.11 -0.19 0.07 0.23 0.38 4 1 -0.03 0.10 -0.16 -0.04 0.12 -0.21 -0.07 0.22 -0.36 5 1 0.07 0.07 0.10 0.13 0.13 0.19 0.21 0.22 0.30 6 1 0.07 -0.08 0.11 0.12 -0.12 0.17 -0.21 0.23 -0.31 7 6 0.01 0.00 0.02 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 8 6 0.01 0.00 0.02 -0.01 0.03 -0.02 0.01 -0.02 0.01 9 6 0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.01 -0.08 0.01 0.06 0.52 -0.05 0.03 0.25 -0.03 12 1 -0.01 0.11 0.02 0.06 -0.51 -0.05 -0.03 0.27 0.03 13 1 -0.34 -0.29 -0.42 -0.04 -0.03 -0.05 -0.04 -0.03 -0.05 14 1 -0.33 0.29 -0.42 -0.03 0.03 -0.04 0.04 -0.03 0.05 15 1 -0.06 0.07 -0.19 0.09 -0.12 0.30 0.06 -0.07 0.18 16 1 -0.07 -0.07 -0.21 0.09 0.11 0.29 -0.06 -0.08 -0.19 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 410.23126 466.80637 734.91419 X 0.99964 0.00227 0.02686 Y -0.00226 1.00000 -0.00016 Z -0.02686 0.00010 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11786 Rotational constants (GHZ): 4.39933 3.86615 2.45572 1 imaginary frequencies ignored. Zero-point vibrational energy 339298.6 (Joules/Mol) 81.09431 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.84 288.74 391.83 510.91 585.43 (Kelvin) 672.70 852.39 952.53 1025.80 1146.47 1241.92 1292.09 1329.75 1333.93 1373.61 1400.70 1490.05 1507.62 1571.41 1572.35 1629.33 1692.59 1795.35 1867.63 1879.24 1905.19 1911.04 1997.99 2077.47 2310.38 2316.07 3891.41 3897.18 3901.57 3936.19 3959.64 3968.74 3974.74 3976.42 3987.80 3991.33 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099769 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212629 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.775 77.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.930 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.127 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128755D-45 -45.890235 -105.666170 Total V=0 0.356643D+14 13.552234 31.205172 Vib (Bot) 0.328035D-58 -58.484080 -134.664570 Vib (Bot) 1 0.139887D+01 0.145777 0.335665 Vib (Bot) 2 0.993301D+00 -0.002919 -0.006721 Vib (Bot) 3 0.708800D+00 -0.149477 -0.344183 Vib (Bot) 4 0.517838D+00 -0.285806 -0.658093 Vib (Bot) 5 0.435816D+00 -0.360697 -0.830535 Vib (Bot) 6 0.361508D+00 -0.441882 -1.017470 Vib (Bot) 7 0.254001D+00 -0.595165 -1.370418 Vib (V=0) 0.908635D+01 0.958389 2.206773 Vib (V=0) 1 0.198554D+01 0.297879 0.685892 Vib (V=0) 2 0.161205D+01 0.207378 0.477504 Vib (V=0) 3 0.136741D+01 0.135898 0.312917 Vib (V=0) 4 0.121983D+01 0.086300 0.198712 Vib (V=0) 5 0.116328D+01 0.065683 0.151241 Vib (V=0) 6 0.111700D+01 0.048053 0.110646 Vib (V=0) 7 0.106082D+01 0.025641 0.059040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134291D+06 5.128047 11.807766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018412 0.000040246 0.000005187 2 6 0.000037119 -0.000054676 -0.000007896 3 1 0.000012736 0.000000675 -0.000002952 4 1 0.000003746 -0.000004063 0.000006951 5 1 0.000019196 -0.000007335 -0.000017135 6 1 0.000018524 0.000002551 -0.000006584 7 6 -0.000066576 -0.000000825 -0.000014468 8 6 0.000008685 -0.000005551 0.000003109 9 6 0.000007746 0.000047778 -0.000008970 10 6 0.000028387 -0.000017522 0.000027464 11 1 -0.000014352 0.000000683 0.000001626 12 1 -0.000015833 -0.000007919 0.000001954 13 1 0.000000535 -0.000001084 0.000001544 14 1 -0.000003860 0.000002118 0.000005053 15 1 -0.000011185 0.000008655 0.000002148 16 1 -0.000006456 -0.000003734 0.000002970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066576 RMS 0.000019185 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045046 RMS 0.000009697 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 --- -0.09066 0.00167 0.00613 0.00757 0.01017 Eigenvalues --- 0.01227 0.01519 0.01648 0.01865 0.02038 Eigenvalues --- 0.02118 0.02496 0.02571 0.02889 0.03174 Eigenvalues --- 0.03905 0.04339 0.04542 0.04731 0.05583 Eigenvalues --- 0.06034 0.06109 0.06927 0.08344 0.09932 Eigenvalues --- 0.10826 0.10935 0.12413 0.21565 0.22361 Eigenvalues --- 0.24863 0.26006 0.26486 0.26989 0.27079 Eigenvalues --- 0.27205 0.27700 0.27824 0.39965 0.54353 Eigenvalues --- 0.55797 0.63916 Eigenvectors required to have negative eigenvalues: R4 R8 D42 D43 A34 1 0.57031 0.51344 -0.21227 -0.19366 0.17086 D34 R17 R1 D35 R9 1 0.16628 0.15523 -0.15258 0.14913 0.13936 Angle between quadratic step and forces= 65.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039784 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61115 -0.00004 0.00000 -0.00001 -0.00001 2.61114 R2 2.04714 0.00000 0.00000 0.00006 0.00006 2.04720 R3 2.04611 0.00000 0.00000 0.00008 0.00008 2.04619 R4 3.99813 0.00001 0.00000 -0.00187 -0.00187 3.99626 R5 4.40876 0.00001 0.00000 -0.00038 -0.00038 4.40839 R6 2.04727 -0.00001 0.00000 -0.00007 -0.00007 2.04720 R7 2.04627 -0.00001 0.00000 -0.00008 -0.00008 2.04619 R8 3.99434 0.00004 0.00000 0.00191 0.00191 3.99626 R9 4.40745 0.00001 0.00000 0.00094 0.00094 4.40838 R10 4.29890 0.00001 0.00000 0.00097 0.00097 4.29987 R11 2.60751 -0.00005 0.00000 -0.00013 -0.00013 2.60738 R12 2.04457 0.00000 0.00000 -0.00003 -0.00003 2.04454 R13 2.05148 0.00000 0.00000 -0.00007 -0.00007 2.05141 R14 2.60722 0.00001 0.00000 0.00016 0.00016 2.60738 R15 2.04447 0.00001 0.00000 0.00007 0.00007 2.04454 R16 2.05138 0.00000 0.00000 0.00003 0.00003 2.05141 R17 2.66675 -0.00003 0.00000 -0.00014 -0.00014 2.66661 R18 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R19 2.05914 0.00000 0.00000 0.00004 0.00004 2.05918 A1 2.10588 -0.00001 0.00000 -0.00014 -0.00014 2.10574 A2 2.11033 0.00000 0.00000 -0.00020 -0.00020 2.11013 A3 1.91778 0.00000 0.00000 0.00012 0.00012 1.91790 A4 1.72112 0.00000 0.00000 0.00001 0.00001 1.72113 A5 1.99342 0.00000 0.00000 -0.00017 -0.00017 1.99325 A6 1.57158 0.00001 0.00000 0.00050 0.00050 1.57208 A7 2.04239 0.00000 0.00000 0.00057 0.00057 2.04296 A8 1.56336 0.00001 0.00000 0.00065 0.00065 1.56401 A9 1.28169 0.00000 0.00000 0.00066 0.00066 1.28235 A10 2.10564 0.00000 0.00000 0.00010 0.00010 2.10574 A11 2.11004 0.00000 0.00000 0.00009 0.00009 2.11013 A12 1.91794 0.00000 0.00000 -0.00005 -0.00005 1.91790 A13 1.72092 0.00000 0.00000 0.00021 0.00021 1.72113 A14 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 A15 1.57263 0.00000 0.00000 -0.00054 -0.00054 1.57209 A16 2.04368 0.00000 0.00000 -0.00071 -0.00071 2.04297 A17 1.56388 0.00000 0.00000 0.00013 0.00013 1.56401 A18 1.74443 0.00000 0.00000 -0.00042 -0.00042 1.74401 A19 1.78096 0.00001 0.00000 0.00039 0.00039 1.78134 A20 2.11113 -0.00001 0.00000 0.00000 0.00000 2.11113 A21 2.12503 0.00001 0.00000 0.00018 0.00018 2.12521 A22 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A23 1.74374 0.00000 0.00000 0.00027 0.00027 1.74401 A24 1.78124 0.00001 0.00000 0.00011 0.00011 1.78134 A25 2.11136 0.00000 0.00000 -0.00024 -0.00024 2.11113 A26 2.12532 0.00000 0.00000 -0.00012 -0.00012 2.12521 A27 1.97867 0.00000 0.00000 -0.00005 -0.00005 1.97862 A28 2.10678 0.00001 0.00000 0.00006 0.00006 2.10684 A29 2.09695 0.00000 0.00000 -0.00010 -0.00010 2.09686 A30 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A31 2.10672 0.00001 0.00000 0.00012 0.00012 2.10684 A32 2.09693 0.00000 0.00000 -0.00007 -0.00007 2.09686 A33 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A34 1.41940 0.00001 0.00000 0.00054 0.00054 1.41994 D1 -0.00106 0.00000 0.00000 0.00106 0.00106 0.00000 D2 -2.71485 0.00001 0.00000 0.00056 0.00056 -2.71429 D3 1.78808 0.00000 0.00000 0.00039 0.00039 1.78847 D4 2.24489 0.00000 0.00000 0.00035 0.00035 2.24525 D5 2.71469 -0.00001 0.00000 -0.00040 -0.00040 2.71429 D6 0.00090 0.00000 0.00000 -0.00089 -0.00089 0.00000 D7 -1.77936 -0.00001 0.00000 -0.00107 -0.00107 -1.78043 D8 -1.32255 -0.00001 0.00000 -0.00110 -0.00110 -1.32365 D9 -1.78888 0.00000 0.00000 0.00041 0.00041 -1.78847 D10 1.78052 0.00000 0.00000 -0.00009 -0.00009 1.78043 D11 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D12 0.45708 0.00000 0.00000 -0.00030 -0.00030 0.45678 D13 -2.24562 0.00000 0.00000 0.00037 0.00037 -2.24525 D14 1.32377 0.00000 0.00000 -0.00012 -0.00012 1.32365 D15 -0.45648 0.00000 0.00000 -0.00029 -0.00029 -0.45678 D16 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D17 0.90863 -0.00001 0.00000 0.00019 0.00019 0.90882 D18 3.08778 -0.00001 0.00000 0.00007 0.00007 3.08785 D19 -1.23559 -0.00001 0.00000 0.00009 0.00009 -1.23549 D20 0.94356 0.00000 0.00000 -0.00002 -0.00002 0.94354 D21 3.05417 -0.00001 0.00000 0.00027 0.00027 3.05444 D22 -1.04987 0.00000 0.00000 0.00016 0.00016 -1.04971 D23 -0.90918 0.00000 0.00000 0.00036 0.00036 -0.90882 D24 -3.08823 0.00000 0.00000 0.00038 0.00038 -3.08785 D25 1.23527 0.00000 0.00000 0.00022 0.00022 1.23549 D26 -0.94378 0.00000 0.00000 0.00024 0.00024 -0.94354 D27 -3.05466 0.00000 0.00000 0.00021 0.00021 -3.05445 D28 1.04948 0.00000 0.00000 0.00023 0.00023 1.04971 D29 0.87122 0.00000 0.00000 -0.00009 -0.00009 0.87113 D30 1.04119 -0.00001 0.00000 -0.00050 -0.00050 1.04069 D31 -1.91801 -0.00001 0.00000 -0.00070 -0.00070 -1.91871 D32 2.97191 0.00000 0.00000 -0.00032 -0.00032 2.97159 D33 0.01271 0.00000 0.00000 -0.00052 -0.00052 0.01219 D34 -0.58444 0.00000 0.00000 0.00019 0.00019 -0.58425 D35 2.73954 0.00000 0.00000 -0.00001 -0.00001 2.73953 D36 2.14310 -0.00001 0.00000 -0.00096 -0.00096 2.14214 D37 -1.38444 -0.00001 0.00000 -0.00049 -0.00049 -1.38493 D38 -1.04027 0.00000 0.00000 -0.00042 -0.00042 -1.04069 D39 1.91911 0.00000 0.00000 -0.00040 -0.00040 1.91872 D40 -2.97095 -0.00001 0.00000 -0.00065 -0.00065 -2.97159 D41 -0.01157 -0.00001 0.00000 -0.00062 -0.00062 -0.01219 D42 0.58371 0.00000 0.00000 0.00054 0.00054 0.58425 D43 -2.74009 0.00000 0.00000 0.00056 0.00056 -2.73953 D44 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D45 2.96254 0.00001 0.00000 0.00008 0.00008 2.96261 D46 -2.96249 0.00000 0.00000 -0.00012 -0.00012 -2.96261 D47 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001414 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-9.756873D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0828 -DE/DX = 0.0 ! ! R4 R(1,8) 2.1157 -DE/DX = 0.0 ! ! R5 R(1,16) 2.333 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0834 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(2,7) 2.1137 -DE/DX = 0.0 ! ! R9 R(2,15) 2.3323 -DE/DX = 0.0 ! ! R10 R(5,15) 2.2749 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,15) 1.0856 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3797 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0819 -DE/DX = 0.0 ! ! R16 R(8,16) 1.0855 -DE/DX = 0.0 ! ! R17 R(9,10) 1.4112 -DE/DX = 0.0 ! ! R18 R(9,13) 1.0897 -DE/DX = 0.0 ! ! R19 R(10,14) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.658 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.9129 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.8805 -DE/DX = 0.0 ! ! A4 A(2,1,16) 98.613 -DE/DX = 0.0 ! ! A5 A(3,1,6) 114.2146 -DE/DX = 0.0 ! ! A6 A(3,1,8) 90.0451 -DE/DX = 0.0 ! ! A7 A(3,1,16) 117.0204 -DE/DX = 0.0 ! ! A8 A(6,1,8) 89.5738 -DE/DX = 0.0 ! ! A9 A(6,1,16) 73.4356 -DE/DX = 0.0 ! ! A10 A(1,2,4) 120.6441 -DE/DX = 0.0 ! ! A11 A(1,2,5) 120.8962 -DE/DX = 0.0 ! ! A12 A(1,2,7) 109.8901 -DE/DX = 0.0 ! ! A13 A(1,2,15) 98.6017 -DE/DX = 0.0 ! ! A14 A(4,2,5) 114.2054 -DE/DX = 0.0 ! ! A15 A(4,2,7) 90.1051 -DE/DX = 0.0 ! ! A16 A(4,2,15) 117.0941 -DE/DX = 0.0 ! ! A17 A(5,2,7) 89.6037 -DE/DX = 0.0 ! ! A18 A(2,7,10) 99.9483 -DE/DX = 0.0 ! ! A19 A(2,7,11) 102.0412 -DE/DX = 0.0 ! ! A20 A(10,7,11) 120.9587 -DE/DX = 0.0 ! ! A21 A(10,7,15) 121.7552 -DE/DX = 0.0 ! ! A22 A(11,7,15) 113.3663 -DE/DX = 0.0 ! ! A23 A(1,8,9) 99.9088 -DE/DX = 0.0 ! ! A24 A(1,8,12) 102.0573 -DE/DX = 0.0 ! ! A25 A(9,8,12) 120.9722 -DE/DX = 0.0 ! ! A26 A(9,8,16) 121.7721 -DE/DX = 0.0 ! ! A27 A(12,8,16) 113.3693 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.7096 -DE/DX = 0.0 ! ! A29 A(8,9,13) 120.1466 -DE/DX = 0.0 ! ! A30 A(10,9,13) 118.3395 -DE/DX = 0.0 ! ! A31 A(7,10,9) 120.706 -DE/DX = 0.0 ! ! A32 A(7,10,14) 120.1451 -DE/DX = 0.0 ! ! A33 A(9,10,14) 118.3429 -DE/DX = 0.0 ! ! A34 A(5,15,7) 81.3258 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0606 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -155.5495 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 102.4495 -DE/DX = 0.0 ! ! D4 D(3,1,2,15) 128.623 -DE/DX = 0.0 ! ! D5 D(6,1,2,4) 155.5402 -DE/DX = 0.0 ! ! D6 D(6,1,2,5) 0.0513 -DE/DX = 0.0 ! ! D7 D(6,1,2,7) -101.9497 -DE/DX = 0.0 ! ! D8 D(6,1,2,15) -75.7762 -DE/DX = 0.0 ! ! D9 D(8,1,2,4) -102.4951 -DE/DX = 0.0 ! ! D10 D(8,1,2,5) 102.016 -DE/DX = 0.0 ! ! D11 D(8,1,2,7) 0.015 -DE/DX = 0.0 ! ! D12 D(8,1,2,15) 26.1885 -DE/DX = 0.0 ! ! D13 D(16,1,2,4) -128.6646 -DE/DX = 0.0 ! ! D14 D(16,1,2,5) 75.8465 -DE/DX = 0.0 ! ! D15 D(16,1,2,7) -26.1545 -DE/DX = 0.0 ! ! D16 D(16,1,2,15) 0.0189 -DE/DX = 0.0 ! ! D17 D(2,1,8,9) 52.0609 -DE/DX = 0.0 ! ! D18 D(2,1,8,12) 176.9168 -DE/DX = 0.0 ! ! D19 D(3,1,8,9) -70.7939 -DE/DX = 0.0 ! ! D20 D(3,1,8,12) 54.0619 -DE/DX = 0.0 ! ! D21 D(6,1,8,9) 174.9911 -DE/DX = 0.0 ! ! D22 D(6,1,8,12) -60.1531 -DE/DX = 0.0 ! ! D23 D(1,2,7,10) -52.0921 -DE/DX = 0.0 ! ! D24 D(1,2,7,11) -176.9426 -DE/DX = 0.0 ! ! D25 D(4,2,7,10) 70.7758 -DE/DX = 0.0 ! ! D26 D(4,2,7,11) -54.0747 -DE/DX = 0.0 ! ! D27 D(5,2,7,10) -175.019 -DE/DX = 0.0 ! ! D28 D(5,2,7,11) 60.1305 -DE/DX = 0.0 ! ! D29 D(7,5,15,2) 49.9174 -DE/DX = 0.0 ! ! D30 D(2,7,10,9) 59.656 -DE/DX = 0.0 ! ! D31 D(2,7,10,14) -109.8938 -DE/DX = 0.0 ! ! D32 D(11,7,10,9) 170.2782 -DE/DX = 0.0 ! ! D33 D(11,7,10,14) 0.7283 -DE/DX = 0.0 ! ! D34 D(15,7,10,9) -33.486 -DE/DX = 0.0 ! ! D35 D(15,7,10,14) 156.9641 -DE/DX = 0.0 ! ! D36 D(10,7,15,5) 122.7907 -DE/DX = 0.0 ! ! D37 D(11,7,15,5) -79.3224 -DE/DX = 0.0 ! ! D38 D(1,8,9,10) -59.6031 -DE/DX = 0.0 ! ! D39 D(1,8,9,13) 109.9571 -DE/DX = 0.0 ! ! D40 D(12,8,9,10) -170.2228 -DE/DX = 0.0 ! ! D41 D(12,8,9,13) -0.6626 -DE/DX = 0.0 ! ! D42 D(16,8,9,10) 33.4441 -DE/DX = 0.0 ! ! D43 D(16,8,9,13) -156.9958 -DE/DX = 0.0 ! ! D44 D(8,9,10,7) 0.0066 -DE/DX = 0.0 ! ! D45 D(8,9,10,14) 169.7409 -DE/DX = 0.0 ! ! D46 D(13,9,10,7) -169.7382 -DE/DX = 0.0 ! ! 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TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB 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 Thu Jan 25 14:28:33 2018.