Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15040. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\TSopt_s2_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 1.23881 0.74209 0.29111 H 1.80194 1.25031 1.07397 C 1.26732 -0.69508 0.29262 H 1.84898 -1.17867 1.07753 C 0.38917 1.43054 -0.51567 H 0.25603 2.50038 -0.42266 H 0.0123 1.03126 -1.45165 C 0.44751 -1.41843 -0.51397 H 0.05407 -1.03577 -1.45001 H 0.35486 -2.49212 -0.41849 C -1.50437 0.65296 0.25397 H -1.30231 1.22623 1.15041 H -1.98132 1.21893 -0.53618 C -1.48068 -0.70548 0.25328 H -1.934 -1.28724 -0.53908 H -1.25712 -1.27288 1.1482 Add virtual bond connecting atoms C11 and C5 Dist= 4.13D+00. Add virtual bond connecting atoms C11 and H7 Dist= 4.37D+00. Add virtual bond connecting atoms H13 and H7 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and H9 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4375 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3589 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0901 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3586 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0821 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0851 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1869 calculate D2E/DX2 analytically ! ! R9 R(7,11) 2.3136 calculate D2E/DX2 analytically ! ! R10 R(7,13) 2.2018 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0851 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.1943 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3164 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0831 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0827 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3586 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0825 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.083 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.073 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8745 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.3006 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 117.0569 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 121.3131 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 120.8811 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.7872 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 122.8748 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 98.7596 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.278 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 102.4012 calculate D2E/DX2 analytically ! ! A12 A(5,7,13) 85.6679 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 122.8987 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 121.8467 calculate D2E/DX2 analytically ! ! A15 A(3,8,14) 98.6073 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.27 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 102.4939 calculate D2E/DX2 analytically ! ! A18 A(5,11,12) 86.649 calculate D2E/DX2 analytically ! ! A19 A(5,11,13) 86.4865 calculate D2E/DX2 analytically ! ! A20 A(5,11,14) 109.8912 calculate D2E/DX2 analytically ! ! A21 A(7,11,12) 113.6616 calculate D2E/DX2 analytically ! ! A22 A(7,11,14) 98.7245 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1764 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.7611 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.0055 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.8991 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 86.413 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 86.4064 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.8872 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 70.2815 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 113.3388 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.0335 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 121.8052 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1895 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0893 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 170.2575 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -170.0593 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.1088 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 1.1264 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 163.7004 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) -109.4296 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 170.9023 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -26.5236 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) 60.3463 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) 26.3186 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) -170.794 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,14) -60.209 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) -163.8874 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) -1.0001 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,14) 109.585 calculate D2E/DX2 analytically ! ! D17 D(1,5,7,13) 118.8002 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,13) -77.2878 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,12) 70.4003 calculate D2E/DX2 analytically ! ! D20 D(1,5,11,13) -175.1046 calculate D2E/DX2 analytically ! ! D21 D(1,5,11,14) -52.2525 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,12) -55.0219 calculate D2E/DX2 analytically ! ! D23 D(6,5,11,13) 59.4732 calculate D2E/DX2 analytically ! ! D24 D(6,5,11,14) -177.6748 calculate D2E/DX2 analytically ! ! D25 D(5,7,11,13) 122.4232 calculate D2E/DX2 analytically ! ! D26 D(3,8,14,11) 51.9482 calculate D2E/DX2 analytically ! ! D27 D(3,8,14,15) 174.8029 calculate D2E/DX2 analytically ! ! D28 D(3,8,14,16) -70.6585 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) 177.4088 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) -59.7365 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) 54.8021 calculate D2E/DX2 analytically ! ! D32 D(5,11,14,8) 0.1707 calculate D2E/DX2 analytically ! ! D33 D(5,11,14,9) -26.0982 calculate D2E/DX2 analytically ! ! D34 D(5,11,14,15) -98.3401 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,16) 98.5685 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,8) 26.4205 calculate D2E/DX2 analytically ! ! D37 D(7,11,14,9) 0.1516 calculate D2E/DX2 analytically ! ! D38 D(7,11,14,15) -72.0903 calculate D2E/DX2 analytically ! ! D39 D(7,11,14,16) 124.8182 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) -98.5077 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) -124.7766 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 162.9815 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.11 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) 98.7561 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) 72.4873 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.2453 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -162.8461 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 1.238809 0.742094 0.291105 2 1 0 1.801941 1.250306 1.073966 3 6 0 1.267315 -0.695080 0.292615 4 1 0 1.848982 -1.178667 1.077528 5 6 0 0.389171 1.430541 -0.515665 6 1 0 0.256031 2.500377 -0.422657 7 1 0 0.012304 1.031259 -1.451654 8 6 0 0.447510 -1.418431 -0.513970 9 1 0 0.054073 -1.035766 -1.450009 10 1 0 0.354860 -2.492121 -0.418490 11 6 0 -1.504370 0.652955 0.253966 12 1 0 -1.302307 1.226228 1.150412 13 1 0 -1.981315 1.218929 -0.536180 14 6 0 -1.480675 -0.705484 0.253277 15 1 0 -1.933996 -1.287240 -0.539076 16 1 0 -1.257123 -1.272881 1.148201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090077 0.000000 3 C 1.437457 2.163530 0.000000 4 H 2.163353 2.429431 1.090083 0.000000 5 C 1.358941 2.134322 2.437769 3.387813 0.000000 6 H 2.137023 2.488452 3.427135 4.280586 1.082093 7 H 2.150614 3.103150 2.756406 3.828044 1.085141 8 C 2.437656 3.387946 1.358638 2.134122 2.849570 9 H 2.756059 3.827743 2.150526 3.103315 2.658563 10 H 3.427103 4.281031 2.137195 2.489103 3.924015 11 C 2.744878 3.458456 3.082358 3.908716 2.186886 12 H 2.725815 3.105282 3.321174 3.964777 2.382993 13 H 3.358716 4.111761 3.860561 4.798301 2.380001 14 C 3.080991 3.908224 2.748291 3.462645 2.941122 15 H 3.856694 4.795651 3.360172 4.115352 3.575470 16 H 3.320303 3.966088 2.727392 3.108337 3.575923 6 7 8 9 10 6 H 0.000000 7 H 1.810123 0.000000 8 C 3.924546 2.658879 0.000000 9 H 3.687892 2.067448 1.085078 0.000000 10 H 4.993478 3.687679 1.081901 1.809827 0.000000 11 C 2.640038 2.313559 2.947915 2.860779 3.714894 12 H 2.554686 2.921808 3.581375 3.703859 4.362772 13 H 2.580836 2.201779 3.585436 3.171993 4.386736 14 C 3.708177 2.855180 2.194279 2.316403 2.648118 15 H 4.376736 3.161696 2.385249 2.201240 2.589429 16 H 4.358292 3.698615 2.385324 2.919958 2.557256 11 12 13 14 15 11 C 0.000000 12 H 1.083091 0.000000 13 H 1.082651 1.818158 0.000000 14 C 1.358646 2.137330 2.139450 0.000000 15 H 2.139591 3.093691 2.506617 1.082480 0.000000 16 H 2.137670 2.499518 3.093656 1.082961 1.818039 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 -1.238809 0.742093 -0.291105 2 1 0 -1.801942 1.250305 -1.073966 3 6 0 -1.267314 -0.695081 -0.292615 4 1 0 -1.848981 -1.178668 -1.077528 5 6 0 -0.389172 1.430541 0.515665 6 1 0 -0.256033 2.500377 0.422657 7 1 0 -0.012305 1.031259 1.451654 8 6 0 -0.447509 -1.418431 0.513970 9 1 0 -0.054072 -1.035766 1.450009 10 1 0 -0.354858 -2.492121 0.418490 11 6 0 1.504370 0.652956 -0.253966 12 1 0 1.302306 1.226229 -1.150412 13 1 0 1.981314 1.218931 0.536180 14 6 0 1.480676 -0.705483 -0.253277 15 1 0 1.933997 -1.287238 0.539076 16 1 0 1.257124 -1.272880 -1.148201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3475884 3.7887922 2.4118264 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.341010533727 1.402352662150 -0.550108356185 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.405176614647 2.362733246266 -2.029501246302 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 C3 Shell 3 SP 6 bf 6 - 9 -2.394876735954 -1.313512649386 -0.552961842645 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 H4 Shell 4 S 6 bf 10 - 10 -3.494067282173 -2.227360584201 -2.036232450787 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 C5 Shell 5 SP 6 bf 11 - 14 -0.735428518210 2.703330327163 0.974465996044 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 H6 Shell 6 S 6 bf 15 - 15 -0.483832116018 4.725027590200 0.798706347876 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 H7 Shell 7 S 6 bf 16 - 16 -0.023252452103 1.948797308604 2.743228869437 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 C8 Shell 8 SP 6 bf 17 - 20 -0.845668630399 -2.680446607713 0.971262910248 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 H9 Shell 9 S 6 bf 21 - 21 -0.102181070490 -1.957313918967 2.740120269948 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.670583762796 -4.709426509064 0.790831859080 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.842846654326 1.233908813485 -0.479925817335 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.461001992960 2.317237455141 -2.173963250256 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 28 - 28 3.744141166836 2.303445445363 1.013233727660 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 C14 Shell 14 SP 6 bf 29 - 32 2.798071796826 -1.333168903176 -0.478623796030 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 H15 Shell 15 S 6 bf 33 - 33 3.654725280647 -2.432527684108 1.018706374540 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 2.375620660615 -2.405394204370 -2.169785065776 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 143.7265122012 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) = 0.109385557153 A.U. after 15 cycles NFock= 14 Conv=0.89D-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=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.61D-03 Max=3.14D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.60D-04 Max=4.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.21D-05 Max=7.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.36D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.51D-06 Max=2.29D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.09D-07 Max=4.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=8.39D-08 Max=9.74D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.68D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.10D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05905 -0.95717 -0.93278 -0.80524 -0.75245 Alpha occ. eigenvalues -- -0.65980 -0.62065 -0.58884 -0.53598 -0.51477 Alpha occ. eigenvalues -- -0.50689 -0.46095 -0.45618 -0.43938 -0.42889 Alpha occ. eigenvalues -- -0.33393 -0.33254 Alpha virt. eigenvalues -- 0.01653 0.03710 0.09333 0.17766 0.19506 Alpha virt. eigenvalues -- 0.20996 0.21487 0.21685 0.21975 0.22215 Alpha virt. eigenvalues -- 0.22877 0.23627 0.23691 0.23890 0.24619 Alpha virt. eigenvalues -- 0.24622 0.24907 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05905 -0.95717 -0.93278 -0.80524 -0.75245 1 1 C 1S 0.41782 -0.29380 0.30118 -0.27874 0.17558 2 1PX 0.08770 0.01280 0.08755 0.15221 -0.01623 3 1PY -0.06080 0.06024 0.20493 0.20060 0.11305 4 1PZ 0.06305 -0.01570 0.06991 0.18271 0.00766 5 2 H 1S 0.13845 -0.11891 0.13725 -0.19303 0.11277 6 3 C 1S 0.41742 -0.29894 -0.29705 -0.27790 -0.17652 7 1PX 0.08970 0.00886 -0.07954 0.14406 0.02158 8 1PY 0.05745 -0.05707 0.20919 -0.20743 0.11183 9 1PZ 0.06315 -0.01706 -0.06955 0.18257 -0.00588 10 4 H 1S 0.13831 -0.12119 -0.13544 -0.19263 -0.11395 11 5 C 1S 0.35248 -0.10150 0.47128 0.36164 0.03206 12 1PX -0.04217 0.11093 -0.05945 0.07124 -0.15709 13 1PY -0.09884 0.03997 0.00471 0.08483 -0.02277 14 1PZ -0.06107 0.04033 -0.06535 0.12282 -0.05956 15 6 H 1S 0.12164 -0.02132 0.22206 0.21500 -0.01280 16 7 H 1S 0.16386 -0.00819 0.17176 0.23441 -0.04680 17 8 C 1S 0.35126 -0.11030 -0.46996 0.36231 -0.03056 18 1PX -0.03833 0.10943 0.05763 0.06749 0.15565 19 1PY 0.10063 -0.04451 0.00250 -0.08772 -0.02851 20 1PZ -0.06087 0.04168 0.06494 0.12232 0.06093 21 9 H 1S 0.16335 -0.01148 -0.17189 0.23448 0.04857 22 10 H 1S 0.12104 -0.02540 -0.22167 0.21530 0.01316 23 11 C 1S 0.27741 0.51246 0.10041 -0.11778 -0.40846 24 1PX -0.04561 0.03402 -0.02844 -0.04596 -0.03101 25 1PY -0.06424 -0.15159 0.07948 0.08089 -0.28646 26 1PZ 0.01262 -0.00252 0.00956 0.05826 -0.00070 27 12 H 1S 0.11966 0.19441 0.07441 -0.05172 -0.27465 28 13 H 1S 0.11455 0.20781 0.07144 -0.00937 -0.29247 29 14 C 1S 0.27671 0.51055 -0.11030 -0.11973 0.40850 30 1PX -0.04310 0.03957 0.02998 -0.04862 0.02005 31 1PY 0.06627 0.15166 0.07521 -0.07778 -0.28750 32 1PZ 0.01244 -0.00277 -0.00918 0.05798 0.00145 33 15 H 1S 0.11420 0.20641 -0.07536 -0.01070 0.29260 34 16 H 1S 0.11930 0.19301 -0.07831 -0.05273 0.27473 6 7 8 9 10 O O O O O Eigenvalues -- -0.65980 -0.62065 -0.58884 -0.53598 -0.51477 1 1 C 1S 0.27836 -0.00404 0.02507 -0.01713 -0.01430 2 1PX -0.06719 -0.11846 -0.19791 -0.16831 -0.13885 3 1PY 0.15970 0.30629 -0.03386 -0.27963 0.01660 4 1PZ -0.12075 -0.22884 -0.14338 -0.18339 -0.05641 5 2 H 1S 0.25587 0.23848 0.14149 0.05871 0.08277 6 3 C 1S -0.27829 -0.00307 0.02399 -0.01660 -0.01659 7 1PX 0.07321 -0.13061 -0.19554 -0.15703 -0.14509 8 1PY 0.15579 -0.30134 0.04256 0.28627 -0.01128 9 1PZ 0.12046 -0.23017 -0.14266 -0.18321 -0.06510 10 4 H 1S -0.25521 0.23948 0.14013 0.05931 0.08830 11 5 C 1S -0.24272 0.06199 -0.00890 -0.00402 0.03495 12 1PX -0.15896 -0.01837 0.08565 0.25644 0.01335 13 1PY -0.11675 0.35175 0.10007 0.04278 0.05018 14 1PZ -0.25268 -0.15364 0.14907 0.28963 0.16502 15 6 H 1S -0.19176 0.26394 0.06202 0.04065 0.03970 16 7 H 1S -0.24376 -0.15177 0.10048 0.23150 0.11270 17 8 C 1S 0.24295 0.06106 -0.00782 -0.00426 0.03286 18 1PX 0.15426 -0.03228 0.08162 0.25443 0.01394 19 1PY -0.12466 -0.34976 -0.10403 -0.05262 -0.07058 20 1PZ 0.25157 -0.15520 0.14942 0.29006 0.16038 21 9 H 1S 0.24293 -0.15249 0.10113 0.23190 0.10512 22 10 H 1S 0.19283 0.26299 0.06278 0.04010 0.05340 23 11 C 1S 0.14609 0.01412 -0.00395 -0.02399 0.01296 24 1PX 0.02635 0.00471 0.19161 -0.11969 -0.10233 25 1PY 0.09834 0.07631 0.04158 0.21204 -0.55838 26 1PZ -0.04470 -0.13585 0.43375 -0.21147 -0.04310 27 12 H 1S 0.12464 0.11357 -0.24373 0.20138 -0.17434 28 13 H 1S 0.07778 -0.02802 0.28162 -0.06150 -0.26041 29 14 C 1S -0.14563 0.01578 -0.00415 -0.02401 0.01235 30 1PX -0.02266 0.00229 0.18954 -0.12724 -0.08212 31 1PY 0.09958 -0.07760 -0.04763 -0.20797 0.56167 32 1PZ 0.04178 -0.13601 0.43377 -0.21184 -0.04567 33 15 H 1S -0.07888 -0.02716 0.28133 -0.06176 -0.26155 34 16 H 1S -0.12305 0.11477 -0.24372 0.20183 -0.17338 11 12 13 14 15 O O O O O Eigenvalues -- -0.50689 -0.46095 -0.45618 -0.43938 -0.42889 1 1 C 1S -0.05705 0.07491 -0.02186 0.04981 -0.02073 2 1PX -0.16076 -0.24936 0.31240 -0.01636 0.11710 3 1PY 0.01450 0.02702 -0.13530 -0.41548 0.00859 4 1PZ -0.22269 -0.20680 -0.28667 0.17096 0.12682 5 2 H 1S 0.15205 0.27839 -0.03018 -0.23002 -0.14198 6 3 C 1S 0.05649 -0.07380 -0.02420 0.05019 0.02037 7 1PX 0.15383 0.23874 0.32712 -0.00159 -0.11584 8 1PY 0.00655 0.01335 0.12380 0.41549 0.00909 9 1PZ 0.22227 0.21789 -0.27658 0.16944 -0.12867 10 4 H 1S -0.14878 -0.27792 -0.04114 -0.22768 0.14424 11 5 C 1S -0.05058 -0.04404 0.00013 0.00705 0.00207 12 1PX 0.09060 0.11774 0.30864 -0.04192 -0.10814 13 1PY 0.48490 -0.05852 0.01446 0.32664 0.07157 14 1PZ -0.08247 0.31261 -0.23501 -0.05806 -0.20539 15 6 H 1S 0.34221 -0.08119 0.05793 0.27273 0.06250 16 7 H 1S -0.16545 0.22826 -0.07112 -0.17314 -0.16928 17 8 C 1S 0.05190 0.04391 0.00181 0.00684 -0.00209 18 1PX -0.07259 -0.13053 0.30181 -0.05239 0.11121 19 1PY 0.48572 -0.05288 -0.02643 -0.32366 0.07042 20 1PZ 0.09063 -0.30488 -0.24446 -0.05660 0.20589 21 9 H 1S 0.16985 -0.22640 -0.07798 -0.17119 0.17076 22 10 H 1S -0.34061 0.07959 0.05980 0.27171 -0.06536 23 11 C 1S -0.01545 -0.00379 -0.01925 0.00548 0.00352 24 1PX 0.00259 0.10284 -0.30442 0.14660 0.16869 25 1PY -0.01310 -0.00493 -0.04890 -0.07213 0.00027 26 1PZ -0.03639 0.24250 0.19175 -0.03158 0.39300 27 12 H 1S 0.01741 -0.18322 -0.09207 -0.02849 -0.29060 28 13 H 1S -0.02961 0.18331 -0.02172 0.00203 0.29929 29 14 C 1S 0.01612 0.00446 -0.01910 0.00595 -0.00359 30 1PX -0.00524 -0.09139 -0.30490 0.14754 -0.16839 31 1PY 0.00957 -0.00477 0.05955 0.06681 0.00606 32 1PZ 0.03391 -0.25019 0.18211 -0.03463 -0.39290 33 15 H 1S 0.01928 -0.18240 -0.02750 -0.00047 -0.29934 34 16 H 1S -0.02416 0.18727 -0.08461 -0.02611 0.29021 16 17 18 19 20 O O V V V Eigenvalues -- -0.33393 -0.33254 0.01653 0.03710 0.09333 1 1 C 1S -0.00556 -0.00210 0.00579 -0.01592 -0.05165 2 1PX 0.21519 0.33574 -0.28357 0.30584 0.32700 3 1PY -0.00258 -0.04227 0.05329 -0.00814 -0.00649 4 1PZ -0.16453 -0.33055 0.24143 -0.24417 -0.29655 5 2 H 1S 0.00079 0.04526 0.02563 0.00840 0.00400 6 3 C 1S -0.00576 -0.00125 0.00560 0.01606 0.05149 7 1PX 0.36537 -0.16439 -0.27837 -0.31412 -0.32708 8 1PY 0.01146 -0.02736 -0.04252 0.00227 0.00611 9 1PZ -0.31843 0.18611 0.23511 0.25045 0.29524 10 4 H 1S 0.02552 -0.03775 0.02590 -0.00778 -0.00454 11 5 C 1S 0.03550 0.05826 0.05830 0.01452 -0.03667 12 1PX -0.04440 0.46683 0.47055 -0.06849 -0.34301 13 1PY -0.01617 -0.15960 -0.13101 0.00602 0.09034 14 1PZ 0.08782 -0.26843 -0.30006 0.05157 0.19296 15 6 H 1S -0.00669 -0.03645 -0.00640 0.00056 -0.01855 16 7 H 1S 0.08178 0.03917 -0.01453 0.05970 0.01328 17 8 C 1S 0.06099 -0.02846 0.05783 -0.01289 0.03590 18 1PX 0.22484 -0.42026 0.47471 0.08313 0.34380 19 1PY 0.09339 -0.10882 0.11318 0.00685 0.07681 20 1PZ -0.07528 0.27258 -0.29868 -0.06100 -0.19141 21 9 H 1S 0.08923 0.01177 -0.01259 -0.05947 -0.01328 22 10 H 1S -0.02616 0.02661 -0.00607 -0.00016 0.01846 23 11 C 1S -0.05082 -0.05537 -0.02854 -0.05056 0.04417 24 1PX 0.53825 0.00380 0.13672 0.52848 -0.34041 25 1PY -0.08261 -0.05431 -0.03022 -0.06188 0.04470 26 1PZ -0.21608 0.02600 -0.05885 -0.21060 0.14122 27 12 H 1S -0.00761 -0.07148 -0.03419 0.02654 0.00170 28 13 H 1S -0.00621 -0.03786 -0.04075 0.03580 0.00333 29 14 C 1S -0.07202 0.01834 -0.02987 0.04868 -0.04322 30 1PX 0.45571 0.29458 0.15524 -0.52681 0.34028 31 1PY 0.08236 -0.01088 0.02633 -0.04138 0.03190 32 1PZ -0.16513 -0.14110 -0.06549 0.20857 -0.14008 33 15 H 1S -0.02538 0.02775 -0.03905 -0.03620 -0.00314 34 16 H 1S -0.04644 0.05511 -0.03316 -0.02730 -0.00130 21 22 23 24 25 V V V V V Eigenvalues -- 0.17766 0.19506 0.20996 0.21487 0.21685 1 1 C 1S -0.20321 0.02652 0.03499 -0.01886 -0.24848 2 1PX 0.03602 0.27471 0.01021 0.02313 -0.11160 3 1PY 0.58044 0.02701 0.02361 -0.01631 -0.14420 4 1PZ 0.02872 0.29509 0.01130 0.01125 -0.11008 5 2 H 1S -0.08536 0.34761 -0.02167 0.04504 0.11689 6 3 C 1S 0.20366 0.02519 0.03454 0.02092 -0.24069 7 1PX -0.01204 0.27192 0.00877 -0.02269 -0.10210 8 1PY 0.58119 -0.03968 -0.02373 -0.01649 0.14959 9 1PZ -0.02675 0.29548 0.01083 -0.01044 -0.10736 10 4 H 1S 0.08591 0.34763 -0.02176 -0.04586 0.11458 11 5 C 1S -0.01589 -0.10509 -0.02822 0.04653 0.14163 12 1PX 0.09705 0.20431 0.01409 0.01141 -0.13047 13 1PY 0.19158 0.03270 0.05199 0.00104 -0.42543 14 1PZ -0.00018 0.30832 -0.01260 0.03549 0.01630 15 6 H 1S -0.24313 0.06623 -0.03251 -0.03179 0.31516 16 7 H 1S 0.08460 -0.24990 0.04097 -0.06323 -0.23644 17 8 C 1S 0.01575 -0.10461 -0.02805 -0.04676 0.13800 18 1PX -0.08877 0.20237 0.01147 -0.01035 -0.10998 19 1PY 0.19438 -0.04157 -0.05226 -0.00270 0.42657 20 1PZ 0.00137 0.30728 -0.01350 -0.03508 0.02087 21 9 H 1S -0.08515 -0.24918 0.04153 0.06451 -0.23723 22 10 H 1S 0.24259 0.06537 -0.03235 0.02785 0.31505 23 11 C 1S -0.00543 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0.07506 27 12 H 1S -0.00390 -0.00372 -0.09621 0.04544 -0.22021 28 13 H 1S -0.01046 0.01948 -0.06247 0.09100 -0.37161 29 14 C 1S 0.00365 0.07375 0.08787 0.07375 -0.49757 30 1PX -0.01634 0.01873 0.00878 0.01935 -0.10005 31 1PY 0.01641 0.08837 -0.06401 -0.02094 -0.12767 32 1PZ -0.00174 0.01563 -0.01649 0.02614 -0.07642 33 15 H 1S 0.01065 -0.01909 -0.06240 -0.08923 0.36965 34 16 H 1S 0.00406 0.00358 -0.09608 -0.04311 0.21650 31 32 33 34 V V V V Eigenvalues -- 0.23890 0.24619 0.24622 0.24907 1 1 C 1S -0.30724 0.01147 0.00350 0.03863 2 1PX 0.04971 -0.00426 -0.03696 -0.19248 3 1PY -0.24521 -0.00699 0.01097 0.05244 4 1PZ 0.11660 0.00222 -0.02994 -0.25944 5 2 H 1S 0.38341 -0.00849 -0.03937 -0.26279 6 3 C 1S -0.30579 -0.00718 0.00897 -0.03829 7 1PX 0.05925 -0.01860 -0.02897 0.19501 8 1PY 0.24636 -0.01124 -0.00245 0.04392 9 1PZ 0.11745 -0.01891 -0.01856 0.26057 10 4 H 1S 0.38384 -0.01598 -0.03218 0.26327 11 5 C 1S 0.10290 0.02127 0.09027 0.32021 12 1PX -0.14107 0.01642 0.03296 0.03280 13 1PY 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0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84756 17 8 C 1S 0.00000 1.12346 18 1PX 0.00000 0.00000 0.99531 19 1PY 0.00000 0.00000 0.00000 1.09351 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06877 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84754 22 10 H 1S 0.00000 0.86225 23 11 C 1S 0.00000 0.00000 1.11797 24 1PX 0.00000 0.00000 0.00000 1.02457 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02712 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11707 27 12 H 1S 0.00000 0.85465 28 13 H 1S 0.00000 0.00000 0.86156 29 14 C 1S 0.00000 0.00000 0.00000 1.11803 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02477 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02749 32 1PZ 0.00000 1.11727 33 15 H 1S 0.00000 0.00000 0.86161 34 16 H 1S 0.00000 0.00000 0.00000 0.85458 Gross orbital populations: 1 1 1 C 1S 1.10208 2 1PX 1.00580 3 1PY 0.99003 4 1PZ 1.04611 5 2 H 1S 0.86286 6 3 C 1S 1.10201 7 1PX 1.00728 8 1PY 0.98793 9 1PZ 1.04561 10 4 H 1S 0.86293 11 5 C 1S 1.12349 12 1PX 0.99388 13 1PY 1.09427 14 1PZ 1.06826 15 6 H 1S 0.86235 16 7 H 1S 0.84756 17 8 C 1S 1.12346 18 1PX 0.99531 19 1PY 1.09351 20 1PZ 1.06877 21 9 H 1S 0.84754 22 10 H 1S 0.86225 23 11 C 1S 1.11797 24 1PX 1.02457 25 1PY 1.02712 26 1PZ 1.11707 27 12 H 1S 0.85465 28 13 H 1S 0.86156 29 14 C 1S 1.11803 30 1PX 1.02477 31 1PY 1.02749 32 1PZ 1.11727 33 15 H 1S 0.86161 34 16 H 1S 0.85458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.144016 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862862 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142822 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862935 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.279903 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862354 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847565 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.281057 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847541 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862248 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.286735 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854649 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861565 0.000000 0.000000 0.000000 14 C 0.000000 4.287565 0.000000 0.000000 15 H 0.000000 0.000000 0.861607 0.000000 16 H 0.000000 0.000000 0.000000 0.854578 Mulliken charges: 1 1 C -0.144016 2 H 0.137138 3 C -0.142822 4 H 0.137065 5 C -0.279903 6 H 0.137646 7 H 0.152435 8 C -0.281057 9 H 0.152459 10 H 0.137752 11 C -0.286735 12 H 0.145351 13 H 0.138435 14 C -0.287565 15 H 0.138393 16 H 0.145422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006878 3 C -0.005756 5 C 0.010178 8 C 0.009154 11 C -0.002949 14 C -0.003750 APT charges: 1 1 C -0.144016 2 H 0.137138 3 C -0.142822 4 H 0.137065 5 C -0.279903 6 H 0.137646 7 H 0.152435 8 C -0.281057 9 H 0.152459 10 H 0.137752 11 C -0.286735 12 H 0.145351 13 H 0.138435 14 C -0.287565 15 H 0.138393 16 H 0.145422 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006878 3 C -0.005756 5 C 0.010178 8 C 0.009154 11 C -0.002949 14 C -0.003750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3437 Y= -0.0012 Z= 0.1369 Tot= 0.3700 N-N= 1.437265122012D+02 E-N=-2.454369869220D+02 KE=-2.102628889884D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059051 -1.074430 2 O -0.957166 -0.974181 3 O -0.932777 -0.943593 4 O -0.805241 -0.816687 5 O -0.752448 -0.778464 6 O -0.659801 -0.681387 7 O -0.620646 -0.612547 8 O -0.588841 -0.586323 9 O -0.535978 -0.501892 10 O -0.514770 -0.490676 11 O -0.506893 -0.505065 12 O -0.460951 -0.479969 13 O -0.456183 -0.448292 14 O -0.439382 -0.447148 15 O -0.428887 -0.459366 16 O -0.333934 -0.355487 17 O -0.332540 -0.357636 18 V 0.016534 -0.262221 19 V 0.037104 -0.252591 20 V 0.093335 -0.219524 21 V 0.177661 -0.175041 22 V 0.195056 -0.199905 23 V 0.209957 -0.237601 24 V 0.214870 -0.159288 25 V 0.216848 -0.198511 26 V 0.219755 -0.166568 27 V 0.222151 -0.242875 28 V 0.228765 -0.244916 29 V 0.236270 -0.196748 30 V 0.236909 -0.235594 31 V 0.238902 -0.203774 32 V 0.246193 -0.203208 33 V 0.246217 -0.224649 34 V 0.249065 -0.209073 Total kinetic energy from orbitals=-2.102628889884D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.178 0.251 57.285 12.145 -0.254 25.837 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 0.000004890 -0.000016671 -0.000011441 2 1 -0.000016905 -0.000006251 0.000002835 3 6 -0.000002851 0.000047801 0.000014799 4 1 0.000019676 -0.000015798 -0.000004164 5 6 0.016863750 0.006948240 -0.006811688 6 1 -0.000021502 -0.000022826 -0.000001035 7 1 0.000012696 -0.000008465 -0.000018744 8 6 0.016713892 -0.006205969 -0.006703737 9 1 0.000008707 0.000001195 0.000010294 10 1 0.000004284 -0.000005281 0.000016900 11 6 -0.016850290 -0.006936050 0.006820188 12 1 0.000006345 0.000019162 0.000017573 13 1 0.000011184 -0.000004919 0.000004259 14 6 -0.016768651 0.006205987 0.006644859 15 1 -0.000004390 0.000001382 0.000015215 16 1 0.000019165 -0.000001538 0.000003885 ------------------------------------------------------------------- Cartesian Forces: Max 0.016863750 RMS 0.005560821 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015576426 RMS 0.002394538 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 --- -0.02280 0.00172 0.00634 0.00875 0.01006 Eigenvalues --- 0.01207 0.01331 0.01512 0.01634 0.01881 Eigenvalues --- 0.02114 0.02377 0.02540 0.02677 0.03125 Eigenvalues --- 0.03441 0.04072 0.04285 0.04508 0.05458 Eigenvalues --- 0.05870 0.06016 0.06650 0.08101 0.09236 Eigenvalues --- 0.10758 0.10965 0.12178 0.21776 0.22632 Eigenvalues --- 0.25005 0.26075 0.26447 0.27067 0.27223 Eigenvalues --- 0.27318 0.27689 0.27905 0.40326 0.59825 Eigenvalues --- 0.61279 0.68836 Eigenvectors required to have negative eigenvalues: R13 R8 D11 D9 D14 1 -0.53373 -0.49887 0.24313 -0.21277 0.19522 D47 D42 D6 A12 R9 1 0.17467 -0.16917 -0.16887 -0.15962 -0.13558 RFO step: Lambda0=1.150538043D-02 Lambda=-3.19460978D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.02534149 RMS(Int)= 0.00144513 Iteration 2 RMS(Cart)= 0.00112279 RMS(Int)= 0.00085542 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00085542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05995 -0.00001 0.00000 -0.00102 -0.00102 2.05892 R2 2.71640 0.00103 0.00000 -0.03548 -0.03528 2.68112 R3 2.56803 0.00064 0.00000 0.02635 0.02642 2.59445 R4 2.05996 0.00001 0.00000 -0.00099 -0.00099 2.05897 R5 2.56745 0.00045 0.00000 0.02618 0.02632 2.59377 R6 2.04486 -0.00002 0.00000 0.00107 0.00107 2.04593 R7 2.05062 -0.00009 0.00000 -0.00010 0.00054 2.05116 R8 4.13262 0.01423 0.00000 -0.15201 -0.15229 3.98032 R9 4.37199 0.00353 0.00000 -0.00422 -0.00439 4.36761 R10 4.16076 0.00182 0.00000 0.08133 0.08125 4.24201 R11 2.05050 -0.00078 0.00000 -0.00008 0.00047 2.05097 R12 2.04450 0.00001 0.00000 0.00116 0.00116 2.04565 R13 4.14659 0.01558 0.00000 -0.15452 -0.15439 3.99220 R14 4.37737 0.00323 0.00000 0.00182 0.00148 4.37885 R15 2.04675 0.00003 0.00000 0.00114 0.00114 2.04788 R16 2.04591 -0.00115 0.00000 0.00008 0.00020 2.04611 R17 2.56747 -0.00105 0.00000 0.03025 0.03005 2.59752 R18 2.04559 -0.00001 0.00000 0.00069 0.00069 2.04628 R19 2.04650 0.00001 0.00000 0.00096 0.00096 2.04746 A1 2.04331 -0.00002 0.00000 0.01789 0.01804 2.06135 A2 2.10966 -0.00010 0.00000 -0.00853 -0.00836 2.10129 A3 2.11709 0.00020 0.00000 -0.01256 -0.01306 2.10403 A4 2.04303 0.00012 0.00000 0.01804 0.01817 2.06120 A5 2.11731 -0.00004 0.00000 -0.01278 -0.01321 2.10410 A6 2.10977 -0.00001 0.00000 -0.00849 -0.00837 2.10140 A7 2.12559 -0.00022 0.00000 -0.01391 -0.01441 2.11118 A8 2.14457 0.00043 0.00000 -0.01131 -0.01425 2.13032 A9 1.72368 0.00297 0.00000 0.02997 0.03026 1.75394 A10 1.97707 0.00018 0.00000 -0.00001 -0.00123 1.97584 A11 1.78724 -0.00001 0.00000 -0.00869 -0.00889 1.77835 A12 1.49519 0.00470 0.00000 -0.06338 -0.06308 1.43211 A13 2.14499 0.00086 0.00000 -0.01054 -0.01267 2.13232 A14 2.12663 -0.00004 0.00000 -0.01293 -0.01339 2.11324 A15 1.72102 0.00311 0.00000 0.02974 0.03000 1.75102 A16 1.97693 -0.00021 0.00000 -0.00111 -0.00309 1.97385 A17 1.78886 -0.00038 0.00000 -0.01333 -0.01343 1.77542 A18 1.51231 0.00068 0.00000 0.05919 0.06016 1.57247 A19 1.50947 -0.00092 0.00000 0.04685 0.04699 1.55646 A20 1.91796 -0.00047 0.00000 0.00268 0.00253 1.92049 A21 1.98377 -0.00013 0.00000 0.06320 0.06308 2.04685 A22 1.72307 0.00038 0.00000 0.00014 0.00092 1.72398 A23 1.99275 -0.00027 0.00000 0.00070 -0.00291 1.98984 A24 2.12513 -0.00068 0.00000 -0.01736 -0.01939 2.10575 A25 2.12940 0.00114 0.00000 -0.01351 -0.01445 2.11494 A26 1.91810 -0.00136 0.00000 -0.00002 -0.00040 1.91771 A27 1.50819 0.00024 0.00000 0.04903 0.04955 1.55774 A28 1.50808 0.00095 0.00000 0.06336 0.06445 1.57253 A29 1.72591 -0.00009 0.00000 -0.00452 -0.00338 1.72252 A30 1.22664 0.00033 0.00000 0.04633 0.04624 1.27288 A31 1.97814 -0.00011 0.00000 0.06754 0.06729 2.04542 A32 2.12989 0.00073 0.00000 -0.01412 -0.01556 2.11432 A33 2.12590 -0.00064 0.00000 -0.01728 -0.01936 2.10654 A34 1.99298 -0.00002 0.00000 0.00091 -0.00262 1.99036 D1 0.00156 -0.00002 0.00000 0.00137 0.00133 0.00289 D2 2.97155 0.00047 0.00000 -0.02031 -0.02037 2.95118 D3 -2.96809 -0.00055 0.00000 0.02286 0.02286 -2.94523 D4 0.00190 -0.00006 0.00000 0.00118 0.00116 0.00306 D5 0.01966 0.00028 0.00000 0.00437 0.00400 0.02366 D6 2.85711 0.00192 0.00000 -0.09984 -0.09974 2.75738 D7 -1.90991 -0.00175 0.00000 -0.00088 -0.00069 -1.91060 D8 2.98281 0.00084 0.00000 -0.01538 -0.01546 2.96735 D9 -0.46292 0.00248 0.00000 -0.11959 -0.11920 -0.58213 D10 1.05324 -0.00120 0.00000 -0.02063 -0.02015 1.03309 D11 0.45935 -0.00297 0.00000 0.12051 0.12013 0.57947 D12 -2.98092 -0.00042 0.00000 0.01677 0.01665 -2.96427 D13 -1.05085 0.00134 0.00000 0.01652 0.01601 -1.03484 D14 -2.86038 -0.00246 0.00000 0.10056 0.10050 -2.75988 D15 -0.01745 0.00009 0.00000 -0.00318 -0.00298 -0.02043 D16 1.91262 0.00185 0.00000 -0.00343 -0.00362 1.90899 D17 2.07345 -0.00019 0.00000 0.07595 0.07560 2.14905 D18 -1.34893 0.00126 0.00000 -0.02228 -0.02272 -1.37165 D19 1.22872 0.00078 0.00000 0.01130 0.01049 1.23921 D20 -3.05615 0.00053 0.00000 0.00211 0.00204 -3.05412 D21 -0.91198 0.00131 0.00000 0.00633 0.00609 -0.90589 D22 -0.96031 -0.00011 0.00000 0.01797 0.01771 -0.94260 D23 1.03800 -0.00036 0.00000 0.00877 0.00926 1.04726 D24 -3.10101 0.00043 0.00000 0.01299 0.01331 -3.08770 D25 2.13669 0.00016 0.00000 0.01397 0.01549 2.15218 D26 0.90667 -0.00152 0.00000 0.00010 0.00023 0.90690 D27 3.05089 -0.00086 0.00000 0.00406 0.00349 3.05438 D28 -1.23322 -0.00099 0.00000 -0.00599 -0.00521 -1.23843 D29 3.09637 -0.00051 0.00000 -0.00715 -0.00763 3.08874 D30 -1.04260 0.00015 0.00000 -0.00319 -0.00437 -1.04697 D31 0.95648 0.00002 0.00000 -0.01325 -0.01307 0.94340 D32 0.00298 0.00018 0.00000 -0.00333 -0.00331 -0.00033 D33 -0.45550 0.00079 0.00000 -0.00646 -0.00584 -0.46134 D34 -1.71636 0.00048 0.00000 -0.05890 -0.05840 -1.77476 D35 1.72034 0.00017 0.00000 0.06874 0.06863 1.78897 D36 0.46112 -0.00031 0.00000 0.00145 0.00081 0.46193 D37 0.00265 0.00030 0.00000 -0.00168 -0.00173 0.00092 D38 -1.25821 -0.00001 0.00000 -0.05412 -0.05429 -1.31250 D39 2.17849 -0.00032 0.00000 0.07352 0.07274 2.25123 D40 -1.71928 -0.00004 0.00000 -0.07193 -0.07178 -1.79107 D41 -2.17776 0.00057 0.00000 -0.07506 -0.07432 -2.25208 D42 2.84456 0.00025 0.00000 -0.12750 -0.12688 2.71768 D43 -0.00192 -0.00006 0.00000 0.00014 0.00015 -0.00177 D44 1.72362 -0.00079 0.00000 0.05160 0.05110 1.77472 D45 1.26514 -0.00017 0.00000 0.04847 0.04857 1.31371 D46 0.00428 -0.00049 0.00000 -0.00398 -0.00400 0.00029 D47 -2.84220 -0.00080 0.00000 0.12367 0.12304 -2.71917 Item Value Threshold Converged? Maximum Force 0.015576 0.000450 NO RMS Force 0.002395 0.000300 NO Maximum Displacement 0.077970 0.001800 NO RMS Displacement 0.025494 0.001200 NO Predicted change in Energy= 4.708222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249814 0.733361 0.290380 2 1 0 1.816357 1.258322 1.058841 3 6 0 1.277221 -0.685161 0.291537 4 1 0 1.861428 -1.186501 1.062576 5 6 0 0.358553 1.413514 -0.502060 6 1 0 0.219041 2.481633 -0.393384 7 1 0 0.046032 1.037757 -1.471228 8 6 0 0.415612 -1.400375 -0.502209 9 1 0 0.088724 -1.039267 -1.472095 10 1 0 0.313600 -2.472405 -0.391840 11 6 0 -1.464319 0.660283 0.237039 12 1 0 -1.323461 1.216449 1.156403 13 1 0 -1.986919 1.210687 -0.535167 14 6 0 -1.439918 -0.714046 0.238704 15 1 0 -1.942642 -1.283998 -0.532645 16 1 0 -1.277911 -1.263235 1.158516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089535 0.000000 3 C 1.418787 2.157903 0.000000 4 H 2.157830 2.445241 1.089560 0.000000 5 C 1.372923 2.141422 2.424496 3.386266 0.000000 6 H 2.141607 2.481304 3.408437 4.274630 1.082659 7 H 2.155229 3.095795 2.755288 3.829249 1.085426 8 C 2.424236 3.386390 1.372565 2.141186 2.814467 9 H 2.756204 3.830048 2.155995 3.096565 2.651398 10 H 3.408644 4.275637 2.142384 2.482870 3.887741 11 C 2.715641 3.434508 3.054378 3.892649 2.106296 12 H 2.757737 3.141613 3.335814 3.990800 2.370338 13 H 3.374287 4.124081 3.864232 4.807190 2.354458 14 C 3.054885 3.894379 2.717806 3.435239 2.882662 15 H 3.865085 4.808980 3.377188 4.126158 3.545843 16 H 3.336084 3.992829 2.759442 3.141742 3.549720 6 7 8 9 10 6 H 0.000000 7 H 1.810098 0.000000 8 C 3.888504 2.649542 0.000000 9 H 3.684743 2.077463 1.085326 0.000000 10 H 4.954940 3.682106 1.082514 1.808702 0.000000 11 C 2.558994 2.311238 2.885643 2.867325 3.656531 12 H 2.526231 2.968481 3.552905 3.740524 4.322576 13 H 2.549836 2.244773 3.548364 3.201316 4.344893 14 C 3.655686 2.863691 2.112579 2.317185 2.562077 15 H 4.344219 3.197860 2.361319 2.251423 2.553970 16 H 4.321261 3.736702 2.375887 2.972873 2.529546 11 12 13 14 15 11 C 0.000000 12 H 1.083693 0.000000 13 H 1.082755 1.817035 0.000000 14 C 1.374547 2.140688 2.145387 0.000000 15 H 2.145096 3.080341 2.495080 1.082846 0.000000 16 H 2.140979 2.480103 3.080835 1.083471 1.817230 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 -1.256783 0.719023 -0.278191 2 1 0 -1.837241 1.237469 -1.040666 3 6 0 -1.268059 -0.699719 -0.279165 4 1 0 -1.854531 -1.207709 -1.044108 5 6 0 -0.365105 1.409308 0.504965 6 1 0 -0.238894 2.478940 0.394919 7 1 0 -0.038244 1.037176 1.470796 8 6 0 -0.390142 -1.405048 0.505506 9 1 0 -0.057292 -1.040199 1.471958 10 1 0 -0.277097 -2.475852 0.394002 11 6 0 1.458415 0.676831 -0.253149 12 1 0 1.301663 1.231315 -1.170954 13 1 0 1.982741 1.233181 0.513608 14 6 0 1.449635 -0.697687 -0.254658 15 1 0 1.966824 -1.261847 0.511367 16 1 0 1.284308 -1.248726 -1.172772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4188022 3.8786785 2.4604548 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 144.2038781323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\TSopt_s2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000085 -0.005320 -0.005593 Ang= 0.88 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) = 0.113074452608 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 0.002625884 -0.006480816 0.003451996 2 1 0.000386261 -0.000073553 -0.000207679 3 6 0.002341242 0.006579165 0.003359974 4 1 0.000429475 0.000077951 -0.000239869 5 6 -0.000503209 0.004211360 -0.003818183 6 1 0.000098225 0.000179935 -0.000185106 7 1 0.000455801 -0.000050330 -0.000690986 8 6 -0.000896788 -0.004384173 -0.003701504 9 1 0.000417216 0.000233122 -0.000553383 10 1 0.000277699 -0.000215542 -0.000108558 11 6 -0.002709455 0.004925388 0.001537762 12 1 0.000097041 0.000291659 0.000210624 13 1 -0.000493546 0.000069235 -0.000233766 14 6 -0.002500024 -0.004932773 0.001213452 15 1 -0.000230929 -0.000125250 -0.000193891 16 1 0.000205109 -0.000305378 0.000159117 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579165 RMS 0.002308370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006155052 RMS 0.001112513 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 --- -0.04734 0.00172 0.00649 0.00876 0.01006 Eigenvalues --- 0.01238 0.01337 0.01516 0.01636 0.01881 Eigenvalues --- 0.02113 0.02371 0.02631 0.02702 0.03125 Eigenvalues --- 0.03437 0.04081 0.04296 0.04640 0.05453 Eigenvalues --- 0.05864 0.06111 0.06640 0.08080 0.09285 Eigenvalues --- 0.10754 0.10961 0.12174 0.21748 0.22611 Eigenvalues --- 0.24990 0.26075 0.26445 0.27063 0.27220 Eigenvalues --- 0.27313 0.27688 0.27904 0.40060 0.59816 Eigenvalues --- 0.61267 0.68402 Eigenvectors required to have negative eigenvalues: R13 R8 D11 D9 D14 1 -0.54604 -0.50803 0.23287 -0.20065 0.19935 D6 A12 D47 D42 R9 1 -0.17018 -0.16628 0.16101 -0.15582 -0.12512 RFO step: Lambda0=2.721160348D-05 Lambda=-4.08695023D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00703439 RMS(Int)= 0.00006075 Iteration 2 RMS(Cart)= 0.00004770 RMS(Int)= 0.00002881 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05892 0.00002 0.00000 0.00035 0.00035 2.05927 R2 2.68112 -0.00308 0.00000 -0.01654 -0.01652 2.66460 R3 2.59445 0.00550 0.00000 0.01299 0.01300 2.60745 R4 2.05897 0.00002 0.00000 0.00038 0.00038 2.05935 R5 2.59377 0.00546 0.00000 0.01320 0.01320 2.60698 R6 2.04593 0.00015 0.00000 -0.00093 -0.00093 2.04500 R7 2.05116 0.00018 0.00000 0.00030 0.00033 2.05149 R8 3.98032 0.00194 0.00000 0.00299 0.00300 3.98332 R9 4.36761 0.00087 0.00000 0.04069 0.04063 4.40824 R10 4.24201 0.00069 0.00000 0.06390 0.06395 4.30595 R11 2.05097 0.00009 0.00000 0.00050 0.00054 2.05151 R12 2.04565 0.00018 0.00000 -0.00087 -0.00087 2.04478 R13 3.99220 0.00211 0.00000 -0.00232 -0.00233 3.98987 R14 4.37885 0.00101 0.00000 0.02941 0.02938 4.40823 R15 2.04788 0.00034 0.00000 -0.00038 -0.00038 2.04751 R16 2.04611 0.00029 0.00000 0.00038 0.00037 2.04648 R17 2.59752 0.00616 0.00000 0.01383 0.01382 2.61133 R18 2.04628 0.00031 0.00000 0.00008 0.00008 2.04636 R19 2.04746 0.00032 0.00000 -0.00019 -0.00019 2.04728 A1 2.06135 -0.00035 0.00000 0.00445 0.00442 2.06577 A2 2.10129 -0.00007 0.00000 -0.00489 -0.00492 2.09637 A3 2.10403 0.00052 0.00000 0.00268 0.00267 2.10670 A4 2.06120 -0.00035 0.00000 0.00451 0.00449 2.06569 A5 2.10410 0.00053 0.00000 0.00275 0.00273 2.10683 A6 2.10140 -0.00009 0.00000 -0.00497 -0.00500 2.09640 A7 2.11118 0.00021 0.00000 -0.00140 -0.00141 2.10977 A8 2.13032 0.00000 0.00000 -0.00520 -0.00519 2.12513 A9 1.75394 0.00008 0.00000 -0.00941 -0.00941 1.74452 A10 1.97584 -0.00012 0.00000 0.00182 0.00172 1.97756 A11 1.77835 0.00011 0.00000 0.00303 0.00302 1.78136 A12 1.43211 0.00057 0.00000 -0.01728 -0.01729 1.41482 A13 2.13232 -0.00015 0.00000 -0.00686 -0.00691 2.12541 A14 2.11324 0.00018 0.00000 -0.00289 -0.00289 2.11035 A15 1.75102 0.00007 0.00000 -0.00810 -0.00811 1.74292 A16 1.97385 0.00003 0.00000 0.00417 0.00408 1.97792 A17 1.77542 0.00022 0.00000 0.00759 0.00758 1.78300 A18 1.57247 0.00014 0.00000 0.00375 0.00378 1.57624 A19 1.55646 -0.00004 0.00000 0.01129 0.01128 1.56775 A20 1.92049 -0.00034 0.00000 -0.00246 -0.00246 1.91804 A21 2.04685 0.00004 0.00000 0.00018 0.00016 2.04702 A22 1.72398 -0.00012 0.00000 -0.00233 -0.00230 1.72168 A23 1.98984 -0.00008 0.00000 0.00202 0.00199 1.99183 A24 2.10575 -0.00008 0.00000 -0.00078 -0.00081 2.10493 A25 2.11494 0.00026 0.00000 -0.00586 -0.00588 2.10906 A26 1.91771 -0.00038 0.00000 0.00108 0.00108 1.91879 A27 1.55774 0.00014 0.00000 0.00797 0.00795 1.56570 A28 1.57253 0.00012 0.00000 0.00183 0.00185 1.57438 A29 1.72252 -0.00018 0.00000 -0.00045 -0.00044 1.72208 A30 1.27288 0.00016 0.00000 0.01080 0.01085 1.28373 A31 2.04542 -0.00001 0.00000 -0.00019 -0.00021 2.04521 A32 2.11432 0.00020 0.00000 -0.00487 -0.00488 2.10945 A33 2.10654 -0.00008 0.00000 -0.00117 -0.00120 2.10534 A34 1.99036 -0.00006 0.00000 0.00197 0.00194 1.99230 D1 0.00289 -0.00002 0.00000 -0.00378 -0.00378 -0.00089 D2 2.95118 0.00052 0.00000 0.00898 0.00904 2.96022 D3 -2.94523 -0.00054 0.00000 -0.01623 -0.01629 -2.96152 D4 0.00306 0.00001 0.00000 -0.00346 -0.00346 -0.00040 D5 0.02366 -0.00009 0.00000 -0.00886 -0.00884 0.01483 D6 2.75738 0.00016 0.00000 -0.02262 -0.02260 2.73477 D7 -1.91060 -0.00038 0.00000 -0.00533 -0.00531 -1.91591 D8 2.96735 0.00040 0.00000 0.00493 0.00494 2.97229 D9 -0.58213 0.00066 0.00000 -0.00883 -0.00883 -0.59095 D10 1.03309 0.00012 0.00000 0.00846 0.00847 1.04155 D11 0.57947 -0.00066 0.00000 0.00929 0.00929 0.58877 D12 -2.96427 -0.00049 0.00000 -0.00664 -0.00664 -2.97090 D13 -1.03484 -0.00010 0.00000 -0.00419 -0.00420 -1.03904 D14 -2.75988 -0.00013 0.00000 0.02343 0.02341 -2.73646 D15 -0.02043 0.00004 0.00000 0.00750 0.00748 -0.01295 D16 1.90899 0.00043 0.00000 0.00994 0.00992 1.91891 D17 2.14905 -0.00031 0.00000 -0.00300 -0.00296 2.14609 D18 -1.37165 0.00000 0.00000 -0.01633 -0.01630 -1.38795 D19 1.23921 0.00035 0.00000 -0.00258 -0.00259 1.23662 D20 -3.05412 0.00027 0.00000 -0.00067 -0.00063 -3.05474 D21 -0.90589 0.00045 0.00000 -0.00278 -0.00275 -0.90865 D22 -0.94260 0.00004 0.00000 0.00145 0.00146 -0.94114 D23 1.04726 -0.00004 0.00000 0.00336 0.00341 1.05068 D24 -3.08770 0.00015 0.00000 0.00125 0.00129 -3.08641 D25 2.15218 0.00017 0.00000 0.00310 0.00305 2.15522 D26 0.90690 -0.00051 0.00000 0.00210 0.00210 0.90900 D27 3.05438 -0.00031 0.00000 0.00042 0.00043 3.05481 D28 -1.23843 -0.00038 0.00000 0.00233 0.00235 -1.23609 D29 3.08874 -0.00021 0.00000 -0.00132 -0.00137 3.08737 D30 -1.04697 -0.00001 0.00000 -0.00301 -0.00304 -1.05001 D31 0.94340 -0.00008 0.00000 -0.00110 -0.00112 0.94228 D32 -0.00033 0.00003 0.00000 -0.00010 -0.00010 -0.00043 D33 -0.46134 0.00010 0.00000 0.00382 0.00387 -0.45747 D34 -1.77476 0.00002 0.00000 -0.00854 -0.00851 -1.78327 D35 1.78897 -0.00012 0.00000 0.00237 0.00239 1.79136 D36 0.46193 0.00002 0.00000 -0.00511 -0.00515 0.45678 D37 0.00092 0.00009 0.00000 -0.00120 -0.00119 -0.00027 D38 -1.31250 0.00001 0.00000 -0.01356 -0.01357 -1.32607 D39 2.25123 -0.00014 0.00000 -0.00264 -0.00266 2.24857 D40 -1.79107 0.00013 0.00000 -0.00276 -0.00278 -1.79385 D41 -2.25208 0.00020 0.00000 0.00115 0.00118 -2.25090 D42 2.71768 0.00012 0.00000 -0.01121 -0.01120 2.70649 D43 -0.00177 -0.00003 0.00000 -0.00029 -0.00029 -0.00206 D44 1.77472 -0.00013 0.00000 0.00962 0.00959 1.78431 D45 1.31371 -0.00006 0.00000 0.01354 0.01356 1.32726 D46 0.00029 -0.00014 0.00000 0.00118 0.00118 0.00146 D47 -2.71917 -0.00028 0.00000 0.01210 0.01208 -2.70709 Item Value Threshold Converged? Maximum Force 0.006155 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.030754 0.001800 NO RMS Displacement 0.007037 0.001200 NO Predicted change in Energy=-1.930185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245063 0.728371 0.295923 2 1 0 1.812962 1.257394 1.060850 3 6 0 1.272655 -0.681404 0.296267 4 1 0 1.861540 -1.187357 1.060990 5 6 0 0.357515 1.415492 -0.506555 6 1 0 0.223309 2.483841 -0.398369 7 1 0 0.062306 1.042151 -1.482260 8 6 0 0.412585 -1.403148 -0.505314 9 1 0 0.100833 -1.041555 -1.480309 10 1 0 0.319076 -2.475602 -0.396078 11 6 0 -1.465162 0.664658 0.239951 12 1 0 -1.324121 1.220000 1.159548 13 1 0 -2.000228 1.209058 -0.528235 14 6 0 -1.439247 -0.716957 0.241446 15 1 0 -1.952211 -1.283008 -0.526085 16 1 0 -1.275667 -1.264914 1.161598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089719 0.000000 3 C 1.410044 2.153011 0.000000 4 H 2.152994 2.445234 1.089760 0.000000 5 C 1.379801 2.144779 2.424660 3.390297 0.000000 6 H 2.146555 2.482032 3.406232 4.276824 1.082167 7 H 2.158543 3.094920 2.756581 3.830936 1.085602 8 C 2.424536 3.390045 1.379553 2.144608 2.819178 9 H 2.756248 3.830671 2.158494 3.095085 2.655403 10 H 3.406135 4.276633 2.146578 2.482301 3.892852 11 C 2.711552 3.430934 3.051343 3.894999 2.107884 12 H 2.754679 3.138858 3.332242 3.994186 2.375294 13 H 3.382634 4.131337 3.868516 4.814738 2.366863 14 C 3.049174 3.891831 2.712688 3.433384 2.887074 15 H 3.865734 4.811292 3.382003 4.131907 3.552059 16 H 3.328161 3.988962 2.753766 3.139778 3.554518 6 7 8 9 10 6 H 0.000000 7 H 1.810860 0.000000 8 C 3.893064 2.656427 0.000000 9 H 3.689717 2.084063 1.085613 0.000000 10 H 4.960368 3.690570 1.082051 1.810988 0.000000 11 C 2.562775 2.332738 2.890877 2.884926 3.667324 12 H 2.533563 2.988806 3.559328 3.756857 4.333306 13 H 2.566331 2.278611 3.556096 3.222758 4.355842 14 C 3.663135 2.884490 2.111348 2.332735 2.567288 15 H 4.351821 3.221632 2.367937 2.276804 2.568643 16 H 4.328232 3.755357 2.376531 2.987360 2.536794 11 12 13 14 15 11 C 0.000000 12 H 1.083493 0.000000 13 H 1.082949 1.818200 0.000000 14 C 1.381858 2.146618 2.148638 0.000000 15 H 2.148820 3.082354 2.492530 1.082889 0.000000 16 H 2.146762 2.485387 3.082380 1.083373 1.818327 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 -1.248895 0.721465 -0.284605 2 1 0 -1.826637 1.247261 -1.044368 3 6 0 -1.268761 -0.688439 -0.284567 4 1 0 -1.861816 -1.197721 -1.043840 5 6 0 -0.357844 1.413554 0.509682 6 1 0 -0.230487 2.482607 0.400177 7 1 0 -0.051707 1.041974 1.482687 8 6 0 -0.397474 -1.405346 0.509202 9 1 0 -0.078830 -1.041912 1.481281 10 1 0 -0.299089 -2.477287 0.399217 11 6 0 1.462036 0.672612 -0.253349 12 1 0 1.309573 1.227043 -1.171672 13 1 0 2.001095 1.220046 0.509875 14 6 0 1.443681 -0.709124 -0.254480 15 1 0 1.966719 -1.272247 0.508392 16 1 0 1.274722 -1.258100 -1.173052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4019238 3.8775012 2.4609417 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 144.1024383902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\TSopt_s2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000020 0.000732 0.002838 Ang= 0.34 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) = 0.112849338143 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 0.000993455 -0.000913420 0.000880963 2 1 0.000094713 0.000020764 -0.000051998 3 6 0.000997073 0.000977623 0.000937775 4 1 0.000079426 -0.000015050 -0.000037815 5 6 -0.001972717 0.000394971 -0.000330235 6 1 -0.000014324 0.000006750 -0.000027961 7 1 0.000068516 -0.000038397 -0.000073144 8 6 -0.002049935 -0.000362934 -0.000407772 9 1 0.000112396 -0.000008982 -0.000072695 10 1 -0.000032513 -0.000005362 -0.000017747 11 6 0.000955561 0.002016853 -0.000438732 12 1 -0.000029025 -0.000010963 0.000056197 13 1 -0.000065579 0.000007156 -0.000024473 14 6 0.000996780 -0.002070343 -0.000464632 15 1 -0.000078467 -0.000001432 0.000002350 16 1 -0.000055361 0.000002765 0.000069919 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070343 RMS 0.000719199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001686003 RMS 0.000307936 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06022 0.00173 0.00808 0.00919 0.01004 Eigenvalues --- 0.01301 0.01393 0.01528 0.01677 0.01889 Eigenvalues --- 0.02113 0.02435 0.02663 0.02809 0.03253 Eigenvalues --- 0.03466 0.04117 0.04292 0.04675 0.05461 Eigenvalues --- 0.05855 0.06189 0.06639 0.08077 0.09278 Eigenvalues --- 0.10753 0.10965 0.12173 0.21734 0.22600 Eigenvalues --- 0.24983 0.26074 0.26445 0.27062 0.27219 Eigenvalues --- 0.27303 0.27688 0.27902 0.39791 0.59816 Eigenvalues --- 0.61247 0.67673 Eigenvectors required to have negative eigenvalues: R13 R8 D11 D14 D9 1 -0.53776 -0.48524 0.23524 0.22245 -0.20340 D6 A12 D47 D42 R2 1 -0.19331 -0.18732 0.16216 -0.15235 -0.12556 RFO step: Lambda0=4.812800920D-05 Lambda=-1.96956940D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239476 RMS(Int)= 0.00000885 Iteration 2 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00002 0.00000 -0.00005 -0.00005 2.05922 R2 2.66460 -0.00020 0.00000 0.00229 0.00229 2.66689 R3 2.60745 0.00152 0.00000 -0.00053 -0.00053 2.60692 R4 2.05935 0.00002 0.00000 -0.00009 -0.00009 2.05926 R5 2.60698 0.00160 0.00000 -0.00026 -0.00026 2.60671 R6 2.04500 0.00001 0.00000 -0.00037 -0.00037 2.04462 R7 2.05149 0.00009 0.00000 -0.00008 -0.00007 2.05142 R8 3.98332 -0.00071 0.00000 0.01280 0.01280 3.99613 R9 4.40824 -0.00021 0.00000 -0.00498 -0.00499 4.40325 R10 4.30595 -0.00007 0.00000 -0.01392 -0.01392 4.29203 R11 2.05151 0.00008 0.00000 -0.00015 -0.00015 2.05136 R12 2.04478 0.00001 0.00000 -0.00026 -0.00026 2.04452 R13 3.98987 -0.00087 0.00000 0.00975 0.00975 3.99961 R14 4.40823 -0.00017 0.00000 0.00005 0.00004 4.40827 R15 2.04751 0.00004 0.00000 -0.00021 -0.00021 2.04729 R16 2.04648 0.00009 0.00000 -0.00011 -0.00011 2.04636 R17 2.61133 0.00169 0.00000 -0.00072 -0.00072 2.61061 R18 2.04636 0.00004 0.00000 -0.00018 -0.00018 2.04619 R19 2.04728 0.00005 0.00000 -0.00010 -0.00010 2.04718 A1 2.06577 0.00001 0.00000 -0.00065 -0.00065 2.06512 A2 2.09637 0.00003 0.00000 0.00049 0.00049 2.09687 A3 2.10670 -0.00004 0.00000 0.00044 0.00044 2.10714 A4 2.06569 0.00000 0.00000 -0.00068 -0.00068 2.06501 A5 2.10683 -0.00003 0.00000 0.00042 0.00042 2.10725 A6 2.09640 0.00003 0.00000 0.00047 0.00047 2.09687 A7 2.10977 0.00002 0.00000 0.00136 0.00135 2.11112 A8 2.12513 -0.00009 0.00000 0.00049 0.00047 2.12560 A9 1.74452 -0.00005 0.00000 0.00048 0.00047 1.74500 A10 1.97756 0.00001 0.00000 0.00091 0.00090 1.97846 A11 1.78136 0.00000 0.00000 0.00092 0.00092 1.78229 A12 1.41482 -0.00022 0.00000 0.00790 0.00790 1.42272 A13 2.12541 -0.00010 0.00000 0.00016 0.00015 2.12556 A14 2.11035 0.00001 0.00000 0.00107 0.00107 2.11141 A15 1.74292 -0.00003 0.00000 0.00097 0.00097 1.74388 A16 1.97792 0.00001 0.00000 0.00073 0.00072 1.97864 A17 1.78300 -0.00005 0.00000 -0.00167 -0.00167 1.78133 A18 1.57624 -0.00002 0.00000 -0.00407 -0.00406 1.57218 A19 1.56775 0.00007 0.00000 -0.00458 -0.00458 1.56317 A20 1.91804 0.00003 0.00000 0.00043 0.00043 1.91847 A21 2.04702 0.00004 0.00000 -0.00359 -0.00359 2.04342 A22 1.72168 -0.00005 0.00000 0.00020 0.00021 1.72189 A23 1.99183 0.00004 0.00000 0.00140 0.00138 1.99321 A24 2.10493 0.00003 0.00000 0.00092 0.00091 2.10584 A25 2.10906 -0.00010 0.00000 0.00105 0.00105 2.11011 A26 1.91879 0.00000 0.00000 -0.00127 -0.00127 1.91752 A27 1.56570 0.00004 0.00000 -0.00247 -0.00247 1.56322 A28 1.57438 0.00000 0.00000 -0.00238 -0.00238 1.57201 A29 1.72208 -0.00007 0.00000 -0.00116 -0.00116 1.72092 A30 1.28373 0.00004 0.00000 -0.00222 -0.00221 1.28152 A31 2.04521 0.00006 0.00000 -0.00242 -0.00242 2.04279 A32 2.10945 -0.00005 0.00000 0.00101 0.00100 2.11045 A33 2.10534 0.00002 0.00000 0.00072 0.00071 2.10605 A34 1.99230 0.00001 0.00000 0.00080 0.00080 1.99310 D1 -0.00089 0.00001 0.00000 0.00218 0.00218 0.00129 D2 2.96022 0.00000 0.00000 0.00352 0.00352 2.96374 D3 -2.96152 0.00001 0.00000 0.00035 0.00035 -2.96117 D4 -0.00040 0.00001 0.00000 0.00168 0.00168 0.00128 D5 0.01483 -0.00001 0.00000 -0.00182 -0.00182 0.01301 D6 2.73477 -0.00018 0.00000 0.00625 0.00624 2.74101 D7 -1.91591 0.00001 0.00000 -0.00385 -0.00385 -1.91976 D8 2.97229 -0.00002 0.00000 -0.00007 -0.00007 2.97222 D9 -0.59095 -0.00019 0.00000 0.00799 0.00799 -0.58296 D10 1.04155 0.00000 0.00000 -0.00211 -0.00210 1.03945 D11 0.58877 0.00026 0.00000 -0.00641 -0.00641 0.58236 D12 -2.97090 0.00000 0.00000 -0.00063 -0.00063 -2.97153 D13 -1.03904 -0.00007 0.00000 -0.00157 -0.00157 -1.04061 D14 -2.73646 0.00025 0.00000 -0.00517 -0.00517 -2.74164 D15 -0.01295 0.00000 0.00000 0.00061 0.00061 -0.01234 D16 1.91891 -0.00008 0.00000 -0.00033 -0.00033 1.91858 D17 2.14609 0.00011 0.00000 -0.00428 -0.00428 2.14181 D18 -1.38795 -0.00004 0.00000 0.00333 0.00333 -1.38462 D19 1.23662 -0.00003 0.00000 0.00039 0.00038 1.23700 D20 -3.05474 0.00001 0.00000 0.00177 0.00177 -3.05297 D21 -0.90865 -0.00006 0.00000 0.00105 0.00105 -0.90760 D22 -0.94114 -0.00003 0.00000 -0.00160 -0.00160 -0.94275 D23 1.05068 0.00001 0.00000 -0.00022 -0.00021 1.05046 D24 -3.08641 -0.00006 0.00000 -0.00094 -0.00094 -3.08735 D25 2.15522 -0.00003 0.00000 -0.00128 -0.00127 2.15395 D26 0.90900 0.00006 0.00000 -0.00040 -0.00040 0.90860 D27 3.05481 0.00003 0.00000 -0.00065 -0.00065 3.05416 D28 -1.23609 0.00004 0.00000 0.00016 0.00016 -1.23593 D29 3.08737 0.00004 0.00000 0.00053 0.00053 3.08789 D30 -1.05001 0.00000 0.00000 0.00027 0.00027 -1.04974 D31 0.94228 0.00002 0.00000 0.00108 0.00108 0.94336 D32 -0.00043 -0.00001 0.00000 -0.00005 -0.00005 -0.00047 D33 -0.45747 -0.00003 0.00000 0.00021 0.00022 -0.45725 D34 -1.78327 -0.00003 0.00000 0.00346 0.00346 -1.77981 D35 1.79136 0.00000 0.00000 -0.00357 -0.00357 1.78779 D36 0.45678 0.00002 0.00000 0.00033 0.00032 0.45709 D37 -0.00027 0.00000 0.00000 0.00059 0.00058 0.00031 D38 -1.32607 -0.00001 0.00000 0.00383 0.00383 -1.32224 D39 2.24857 0.00003 0.00000 -0.00320 -0.00321 2.24536 D40 -1.79385 -0.00002 0.00000 0.00435 0.00435 -1.78950 D41 -2.25090 -0.00003 0.00000 0.00461 0.00462 -2.24628 D42 2.70649 -0.00004 0.00000 0.00786 0.00786 2.71435 D43 -0.00206 0.00000 0.00000 0.00083 0.00083 -0.00124 D44 1.78431 0.00005 0.00000 -0.00504 -0.00504 1.77927 D45 1.32726 0.00003 0.00000 -0.00477 -0.00477 1.32249 D46 0.00146 0.00002 0.00000 -0.00153 -0.00153 -0.00007 D47 -2.70709 0.00006 0.00000 -0.00856 -0.00856 -2.71565 Item Value Threshold Converged? Maximum Force 0.001686 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.008751 0.001800 NO RMS Displacement 0.002394 0.001200 NO Predicted change in Energy= 1.423505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247214 0.729489 0.295664 2 1 0 1.817592 1.257854 1.059164 3 6 0 1.273777 -0.681516 0.296672 4 1 0 1.862677 -1.186865 1.061720 5 6 0 0.360071 1.417272 -0.506215 6 1 0 0.226069 2.485563 -0.399198 7 1 0 0.057928 1.040875 -1.478576 8 6 0 0.414324 -1.403397 -0.505208 9 1 0 0.099073 -1.039818 -1.478251 10 1 0 0.319892 -2.475690 -0.396542 11 6 0 -1.469157 0.663441 0.240410 12 1 0 -1.325126 1.219514 1.158969 13 1 0 -1.999069 1.209050 -0.530402 14 6 0 -1.443514 -0.717798 0.241775 15 1 0 -1.952676 -1.284491 -0.527680 16 1 0 -1.277865 -1.266467 1.161069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089694 0.000000 3 C 1.411255 2.153668 0.000000 4 H 2.153613 2.445136 1.089715 0.000000 5 C 1.379521 2.144806 2.425777 3.390837 0.000000 6 H 2.146944 2.483352 3.407685 4.277791 1.081969 7 H 2.158539 3.095744 2.756162 3.830542 1.085565 8 C 2.425759 3.390970 1.379414 2.144732 2.821190 9 H 2.755984 3.830284 2.158393 3.095702 2.655233 10 H 3.407675 4.278030 2.146975 2.483502 3.894713 11 C 2.717736 3.438955 3.055448 3.898629 2.114660 12 H 2.757237 3.144537 3.333432 3.995273 2.377360 13 H 3.383891 4.134732 3.869084 4.815428 2.368435 14 C 3.055743 3.899505 2.718088 3.438493 2.893256 15 H 3.869536 4.816276 3.384248 4.134325 3.556512 16 H 3.332985 3.995552 2.756851 3.143121 3.558809 6 7 8 9 10 6 H 0.000000 7 H 1.811202 0.000000 8 C 3.894957 2.654982 0.000000 9 H 3.689010 2.081099 1.085534 0.000000 10 H 4.962141 3.688584 1.081914 1.811238 0.000000 11 C 2.569634 2.330098 2.894006 2.883441 3.668862 12 H 2.537119 2.983521 3.560173 3.753378 4.333616 13 H 2.568645 2.271245 3.556681 3.218388 4.355779 14 C 3.668770 2.882163 2.116505 2.332758 2.570454 15 H 4.356230 3.217772 2.370092 2.274450 2.569186 16 H 4.332895 3.751785 2.378809 2.985521 2.537951 11 12 13 14 15 11 C 0.000000 12 H 1.083380 0.000000 13 H 1.082888 1.818869 0.000000 14 C 1.381478 2.146727 2.148870 0.000000 15 H 2.148998 3.083608 2.493974 1.082796 0.000000 16 H 2.146800 2.486431 3.083731 1.083319 1.818672 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 -1.259252 0.708088 -0.284598 2 1 0 -1.845281 1.226345 -1.043157 3 6 0 -1.261946 -0.703165 -0.284873 4 1 0 -1.849018 -1.218788 -1.044451 5 6 0 -0.376750 1.411181 0.509082 6 1 0 -0.261802 2.481533 0.400497 7 1 0 -0.059613 1.040437 1.478837 8 6 0 -0.383279 -1.410002 0.509551 9 1 0 -0.065551 -1.040653 1.479610 10 1 0 -0.271691 -2.480599 0.400422 11 6 0 1.458233 0.688025 -0.253590 12 1 0 1.296621 1.241120 -1.171021 13 1 0 1.985697 1.242907 0.512265 14 6 0 1.455952 -0.693450 -0.254241 15 1 0 1.981477 -1.251063 0.510834 16 1 0 1.291410 -1.245305 -1.171825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990844 3.8644408 2.4543696 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 144.0392361695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\TSopt_s2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000159 0.000171 -0.005671 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860117529 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 -0.000079421 0.000212160 0.000004285 2 1 -0.000007398 0.000005342 0.000007088 3 6 -0.000037096 -0.000204379 0.000014420 4 1 0.000012791 -0.000006717 -0.000009040 5 6 0.000336918 0.000085537 -0.000153148 6 1 -0.000028087 -0.000021823 0.000018867 7 1 0.000064133 0.000003744 -0.000036740 8 6 0.000236119 -0.000087938 -0.000100423 9 1 -0.000003942 0.000003845 0.000004752 10 1 -0.000007132 0.000006792 0.000004392 11 6 -0.000377290 -0.000168353 0.000172969 12 1 0.000053952 0.000000099 -0.000034495 13 1 0.000007841 -0.000006554 0.000027989 14 6 -0.000279990 0.000173171 0.000119143 15 1 0.000048659 0.000003430 -0.000012587 16 1 0.000059946 0.000001645 -0.000027470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377290 RMS 0.000116842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197753 RMS 0.000040367 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 --- -0.07200 0.00176 0.00868 0.00924 0.01012 Eigenvalues --- 0.01328 0.01438 0.01539 0.01662 0.01865 Eigenvalues --- 0.02115 0.02437 0.02660 0.02851 0.03310 Eigenvalues --- 0.03474 0.04129 0.04292 0.04679 0.05460 Eigenvalues --- 0.05861 0.06205 0.06635 0.08071 0.09266 Eigenvalues --- 0.10750 0.10965 0.12174 0.21741 0.22604 Eigenvalues --- 0.24983 0.26075 0.26444 0.27063 0.27216 Eigenvalues --- 0.27302 0.27688 0.27903 0.39816 0.59817 Eigenvalues --- 0.61245 0.67788 Eigenvectors required to have negative eigenvalues: R13 R8 D11 D14 D9 1 -0.53226 -0.50032 0.22744 0.20999 -0.20206 A12 D6 D47 D42 R2 1 -0.18744 -0.18540 0.16496 -0.15401 -0.13468 RFO step: Lambda0=1.497597001D-06 Lambda=-1.31733668D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081981 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 0.00000 0.00000 -0.00007 -0.00007 2.05916 R2 2.66689 0.00019 0.00000 -0.00019 -0.00019 2.66670 R3 2.60692 -0.00005 0.00000 0.00052 0.00052 2.60744 R4 2.05926 0.00000 0.00000 -0.00009 -0.00009 2.05917 R5 2.60671 -0.00003 0.00000 0.00061 0.00061 2.60733 R6 2.04462 -0.00002 0.00000 -0.00008 -0.00008 2.04454 R7 2.05142 -0.00001 0.00000 0.00001 0.00001 2.05143 R8 3.99613 0.00020 0.00000 -0.00057 -0.00057 3.99555 R9 4.40325 0.00010 0.00000 0.00424 0.00424 4.40749 R10 4.29203 0.00006 0.00000 0.00650 0.00650 4.29853 R11 2.05136 -0.00001 0.00000 0.00003 0.00003 2.05140 R12 2.04452 -0.00001 0.00000 -0.00002 -0.00002 2.04450 R13 3.99961 0.00018 0.00000 -0.00259 -0.00259 3.99702 R14 4.40827 0.00005 0.00000 0.00014 0.00014 4.40841 R15 2.04729 -0.00002 0.00000 -0.00008 -0.00008 2.04722 R16 2.04636 -0.00004 0.00000 -0.00014 -0.00014 2.04622 R17 2.61061 -0.00008 0.00000 0.00055 0.00055 2.61116 R18 2.04619 -0.00002 0.00000 -0.00003 -0.00003 2.04616 R19 2.04718 -0.00001 0.00000 -0.00001 -0.00001 2.04717 A1 2.06512 0.00001 0.00000 0.00034 0.00034 2.06546 A2 2.09687 0.00000 0.00000 0.00002 0.00002 2.09689 A3 2.10714 0.00000 0.00000 -0.00034 -0.00034 2.10680 A4 2.06501 0.00002 0.00000 0.00043 0.00043 2.06543 A5 2.10725 -0.00002 0.00000 -0.00043 -0.00043 2.10681 A6 2.09687 0.00000 0.00000 0.00003 0.00003 2.09691 A7 2.11112 0.00000 0.00000 0.00001 0.00001 2.11114 A8 2.12560 0.00002 0.00000 -0.00043 -0.00043 2.12517 A9 1.74500 0.00001 0.00000 -0.00072 -0.00072 1.74427 A10 1.97846 0.00000 0.00000 0.00016 0.00016 1.97863 A11 1.78229 -0.00002 0.00000 -0.00105 -0.00105 1.78124 A12 1.42272 0.00004 0.00000 -0.00263 -0.00263 1.42009 A13 2.12556 0.00001 0.00000 -0.00032 -0.00032 2.12524 A14 2.11141 0.00000 0.00000 -0.00018 -0.00018 2.11124 A15 1.74388 0.00001 0.00000 0.00007 0.00007 1.74395 A16 1.97864 0.00001 0.00000 0.00001 0.00001 1.97866 A17 1.78133 0.00001 0.00000 -0.00009 -0.00009 1.78125 A18 1.57218 -0.00001 0.00000 -0.00002 -0.00002 1.57216 A19 1.56317 -0.00002 0.00000 0.00069 0.00069 1.56385 A20 1.91847 -0.00001 0.00000 -0.00048 -0.00048 1.91799 A21 2.04342 -0.00003 0.00000 -0.00029 -0.00029 2.04313 A22 1.72189 0.00000 0.00000 -0.00070 -0.00070 1.72119 A23 1.99321 0.00000 0.00000 0.00012 0.00012 1.99333 A24 2.10584 0.00001 0.00000 -0.00012 -0.00012 2.10573 A25 2.11011 0.00001 0.00000 -0.00005 -0.00005 2.11006 A26 1.91752 0.00002 0.00000 0.00026 0.00026 1.91778 A27 1.56322 -0.00002 0.00000 0.00054 0.00053 1.56376 A28 1.57201 -0.00002 0.00000 -0.00016 -0.00016 1.57185 A29 1.72092 0.00002 0.00000 0.00007 0.00007 1.72099 A30 1.28152 -0.00002 0.00000 0.00064 0.00064 1.28216 A31 2.04279 -0.00003 0.00000 -0.00006 -0.00006 2.04274 A32 2.11045 0.00000 0.00000 -0.00024 -0.00024 2.11021 A33 2.10605 0.00001 0.00000 -0.00024 -0.00024 2.10581 A34 1.99310 0.00000 0.00000 0.00024 0.00024 1.99334 D1 0.00129 -0.00001 0.00000 -0.00120 -0.00120 0.00009 D2 2.96374 0.00000 0.00000 -0.00102 -0.00102 2.96272 D3 -2.96117 -0.00002 0.00000 -0.00136 -0.00136 -2.96253 D4 0.00128 -0.00001 0.00000 -0.00119 -0.00119 0.00010 D5 0.01301 -0.00002 0.00000 -0.00073 -0.00073 0.01228 D6 2.74101 0.00003 0.00000 -0.00143 -0.00143 2.73958 D7 -1.91976 -0.00001 0.00000 0.00107 0.00107 -1.91868 D8 2.97222 -0.00001 0.00000 -0.00053 -0.00053 2.97169 D9 -0.58296 0.00004 0.00000 -0.00123 -0.00123 -0.58419 D10 1.03945 0.00000 0.00000 0.00127 0.00128 1.04073 D11 0.58236 -0.00005 0.00000 0.00159 0.00159 0.58395 D12 -2.97153 0.00001 0.00000 0.00019 0.00019 -2.97135 D13 -1.04061 0.00002 0.00000 0.00006 0.00006 -1.04055 D14 -2.74164 -0.00004 0.00000 0.00181 0.00181 -2.73983 D15 -0.01234 0.00002 0.00000 0.00040 0.00040 -0.01193 D16 1.91858 0.00002 0.00000 0.00027 0.00027 1.91886 D17 2.14181 -0.00003 0.00000 0.00061 0.00061 2.14242 D18 -1.38462 0.00002 0.00000 -0.00006 -0.00006 -1.38468 D19 1.23700 -0.00001 0.00000 -0.00136 -0.00136 1.23564 D20 -3.05297 -0.00001 0.00000 -0.00124 -0.00124 -3.05422 D21 -0.90760 -0.00001 0.00000 -0.00111 -0.00111 -0.90871 D22 -0.94275 0.00000 0.00000 -0.00071 -0.00072 -0.94346 D23 1.05046 0.00000 0.00000 -0.00060 -0.00060 1.04986 D24 -3.08735 0.00000 0.00000 -0.00046 -0.00047 -3.08782 D25 2.15395 0.00000 0.00000 -0.00083 -0.00083 2.15312 D26 0.90860 0.00000 0.00000 0.00030 0.00030 0.90890 D27 3.05416 0.00000 0.00000 0.00032 0.00032 3.05448 D28 -1.23593 0.00000 0.00000 0.00056 0.00056 -1.23537 D29 3.08789 0.00001 0.00000 0.00010 0.00010 3.08799 D30 -1.04974 0.00000 0.00000 0.00012 0.00012 -1.04961 D31 0.94336 0.00001 0.00000 0.00037 0.00037 0.94373 D32 -0.00047 0.00000 0.00000 0.00036 0.00036 -0.00012 D33 -0.45725 0.00001 0.00000 0.00040 0.00040 -0.45685 D34 -1.77981 0.00002 0.00000 -0.00038 -0.00038 -1.78019 D35 1.78779 -0.00001 0.00000 0.00022 0.00022 1.78802 D36 0.45709 -0.00001 0.00000 -0.00031 -0.00031 0.45678 D37 0.00031 0.00000 0.00000 -0.00027 -0.00027 0.00004 D38 -1.32224 0.00000 0.00000 -0.00105 -0.00105 -1.32330 D39 2.24536 -0.00002 0.00000 -0.00045 -0.00045 2.24491 D40 -1.78950 0.00002 0.00000 0.00077 0.00077 -1.78873 D41 -2.24628 0.00002 0.00000 0.00082 0.00082 -2.24547 D42 2.71435 0.00003 0.00000 0.00003 0.00003 2.71438 D43 -0.00124 0.00000 0.00000 0.00064 0.00064 -0.00060 D44 1.77927 -0.00002 0.00000 0.00088 0.00088 1.78015 D45 1.32249 -0.00001 0.00000 0.00092 0.00092 1.32341 D46 -0.00007 0.00000 0.00000 0.00014 0.00014 0.00007 D47 -2.71565 -0.00003 0.00000 0.00074 0.00074 -2.71491 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003990 0.001800 NO RMS Displacement 0.000820 0.001200 YES Predicted change in Energy= 9.013965D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246703 0.729444 0.296137 2 1 0 1.816225 1.258116 1.060014 3 6 0 1.273494 -0.681458 0.296995 4 1 0 1.862599 -1.187178 1.061572 5 6 0 0.359910 1.416916 -0.506867 6 1 0 0.224998 2.485043 -0.399782 7 1 0 0.060039 1.040473 -1.479918 8 6 0 0.413576 -1.403055 -0.505199 9 1 0 0.099531 -1.039425 -1.478631 10 1 0 0.318999 -2.475340 -0.396685 11 6 0 -1.468818 0.663618 0.240661 12 1 0 -1.323998 1.219419 1.159213 13 1 0 -1.999653 1.209179 -0.529447 14 6 0 -1.442882 -0.717907 0.241744 15 1 0 -1.952724 -1.284329 -0.527437 16 1 0 -1.276789 -1.266498 1.161000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089659 0.000000 3 C 1.411156 2.153764 0.000000 4 H 2.153754 2.445734 1.089668 0.000000 5 C 1.379796 2.145038 2.425697 3.391074 0.000000 6 H 2.147164 2.483618 3.407575 4.278142 1.081925 7 H 2.158537 3.095612 2.755892 3.830251 1.085569 8 C 2.425653 3.391039 1.379737 2.145004 2.820482 9 H 2.755849 3.830203 2.158513 3.095622 2.654381 10 H 3.407532 4.278124 2.147153 2.483662 3.894030 11 C 2.716885 3.437481 3.054943 3.898420 2.114356 12 H 2.755627 3.142028 3.332224 3.994452 2.377051 13 H 3.383868 4.133970 3.869238 4.815689 2.368798 14 C 3.054775 3.898206 2.717182 3.437810 2.892740 15 H 3.869094 4.815496 3.384025 4.134136 3.556040 16 H 3.331634 3.993821 2.755489 3.141964 3.558268 6 7 8 9 10 6 H 0.000000 7 H 1.811267 0.000000 8 C 3.894095 2.654411 0.000000 9 H 3.688026 2.080274 1.085552 0.000000 10 H 4.961274 3.688007 1.081903 1.811250 0.000000 11 C 2.568418 2.332341 2.893242 2.883754 3.668181 12 H 2.536072 2.985397 3.559045 3.753270 4.332609 13 H 2.567823 2.274685 3.556407 3.219277 4.355393 14 C 3.667733 2.883538 2.115133 2.332831 2.569122 15 H 4.355104 3.219183 2.369381 2.275191 2.568332 16 H 4.331912 3.752822 2.377436 2.985543 2.536577 11 12 13 14 15 11 C 0.000000 12 H 1.083340 0.000000 13 H 1.082815 1.818842 0.000000 14 C 1.381768 2.146885 2.149043 0.000000 15 H 2.149101 3.083641 2.493950 1.082780 0.000000 16 H 2.146915 2.486365 3.083685 1.083314 1.818798 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 -1.258971 0.707783 -0.285025 2 1 0 -1.844289 1.226191 -1.043981 3 6 0 -1.261629 -0.703371 -0.285035 4 1 0 -1.848837 -1.219538 -1.044069 5 6 0 -0.376894 1.410790 0.509681 6 1 0 -0.261242 2.481005 0.400929 7 1 0 -0.061903 1.040098 1.480160 8 6 0 -0.382325 -1.409687 0.509708 9 1 0 -0.065818 -1.040172 1.480122 10 1 0 -0.270396 -2.480261 0.400810 11 6 0 1.457667 0.688441 -0.253927 12 1 0 1.295119 1.241148 -1.171380 13 1 0 1.985985 1.243450 0.511144 14 6 0 1.455360 -0.693325 -0.254183 15 1 0 1.981703 -1.250496 0.510629 16 1 0 1.290430 -1.245213 -1.171673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992511 3.8660452 2.4555760 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 144.0469010851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\TSopt_s2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000027 -0.000104 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860208964 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 -0.000022720 -0.000005008 -0.000024275 2 1 -0.000001450 0.000000300 0.000000011 3 6 -0.000016149 0.000019027 -0.000007340 4 1 -0.000000408 -0.000000354 -0.000001105 5 6 0.000047946 -0.000010606 0.000010097 6 1 0.000006973 0.000000614 -0.000000516 7 1 0.000014141 0.000004632 -0.000007088 8 6 0.000013699 0.000003792 0.000004443 9 1 0.000004562 -0.000002752 -0.000002988 10 1 0.000008393 -0.000004323 -0.000001189 11 6 -0.000024527 -0.000050253 0.000009855 12 1 -0.000004411 -0.000001854 -0.000002117 13 1 -0.000015577 -0.000001668 0.000013566 14 6 0.000004962 0.000046813 0.000002862 15 1 -0.000005049 0.000000647 0.000002630 16 1 -0.000010386 0.000000994 0.000003155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050253 RMS 0.000015174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041251 RMS 0.000007573 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 --- -0.07035 0.00171 0.00798 0.00888 0.01021 Eigenvalues --- 0.01335 0.01410 0.01556 0.01650 0.01882 Eigenvalues --- 0.02114 0.02438 0.02652 0.02859 0.03341 Eigenvalues --- 0.03451 0.04138 0.04296 0.04684 0.05459 Eigenvalues --- 0.05867 0.06215 0.06634 0.08062 0.09246 Eigenvalues --- 0.10749 0.10964 0.12174 0.21739 0.22603 Eigenvalues --- 0.24983 0.26075 0.26446 0.27062 0.27216 Eigenvalues --- 0.27305 0.27688 0.27904 0.40020 0.59815 Eigenvalues --- 0.61247 0.68044 Eigenvectors required to have negative eigenvalues: R13 R8 D11 D9 D14 1 -0.52388 -0.50929 0.22257 -0.20315 0.20148 A12 D6 D47 D42 R2 1 -0.18506 -0.18129 0.16956 -0.16051 -0.13305 RFO step: Lambda0=8.966960889D-09 Lambda=-5.66827255D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016853 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00000 0.00000 0.00002 0.00002 2.05917 R2 2.66670 -0.00002 0.00000 -0.00010 -0.00010 2.66659 R3 2.60744 -0.00004 0.00000 -0.00003 -0.00003 2.60740 R4 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R5 2.60733 -0.00002 0.00000 0.00005 0.00005 2.60738 R6 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R7 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R8 3.99555 0.00002 0.00000 0.00056 0.00056 3.99612 R9 4.40749 0.00001 0.00000 0.00064 0.00064 4.40813 R10 4.29853 0.00001 0.00000 0.00101 0.00101 4.29954 R11 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R12 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 R13 3.99702 0.00001 0.00000 -0.00055 -0.00055 3.99647 R14 4.40841 0.00001 0.00000 0.00004 0.00004 4.40845 R15 2.04722 0.00000 0.00000 -0.00001 -0.00001 2.04720 R16 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 R17 2.61116 -0.00004 0.00000 -0.00001 -0.00001 2.61115 R18 2.04616 0.00000 0.00000 0.00002 0.00002 2.04618 R19 2.04717 0.00000 0.00000 0.00002 0.00002 2.04719 A1 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A2 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09685 A3 2.10680 0.00000 0.00000 0.00003 0.00003 2.10684 A4 2.06543 0.00000 0.00000 0.00001 0.00001 2.06545 A5 2.10681 0.00000 0.00000 0.00004 0.00004 2.10686 A6 2.09691 0.00000 0.00000 -0.00006 -0.00006 2.09685 A7 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11112 A8 2.12517 0.00000 0.00000 0.00003 0.00003 2.12521 A9 1.74427 0.00000 0.00000 -0.00023 -0.00023 1.74404 A10 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97860 A11 1.78124 0.00000 0.00000 0.00017 0.00017 1.78141 A12 1.42009 0.00001 0.00000 -0.00011 -0.00011 1.41998 A13 2.12524 0.00000 0.00000 -0.00002 -0.00002 2.12522 A14 2.11124 0.00000 0.00000 -0.00009 -0.00009 2.11114 A15 1.74395 0.00000 0.00000 0.00001 0.00001 1.74397 A16 1.97866 0.00000 0.00000 -0.00003 -0.00003 1.97863 A17 1.78125 0.00001 0.00000 0.00008 0.00008 1.78133 A18 1.57216 0.00000 0.00000 -0.00006 -0.00006 1.57210 A19 1.56385 0.00000 0.00000 0.00010 0.00010 1.56396 A20 1.91799 0.00000 0.00000 -0.00007 -0.00007 1.91792 A21 2.04313 0.00000 0.00000 -0.00012 -0.00012 2.04301 A22 1.72119 0.00000 0.00000 -0.00007 -0.00007 1.72111 A23 1.99333 0.00000 0.00000 -0.00005 -0.00005 1.99328 A24 2.10573 0.00000 0.00000 -0.00001 -0.00001 2.10572 A25 2.11006 0.00000 0.00000 0.00006 0.00006 2.11013 A26 1.91778 0.00000 0.00000 0.00009 0.00009 1.91787 A27 1.56376 0.00000 0.00000 0.00021 0.00021 1.56397 A28 1.57185 0.00000 0.00000 0.00015 0.00015 1.57200 A29 1.72099 0.00000 0.00000 0.00014 0.00014 1.72113 A30 1.28216 0.00000 0.00000 0.00015 0.00015 1.28230 A31 2.04274 0.00000 0.00000 0.00013 0.00013 2.04287 A32 2.11021 0.00000 0.00000 -0.00006 -0.00006 2.11015 A33 2.10581 0.00000 0.00000 -0.00006 -0.00006 2.10575 A34 1.99334 0.00000 0.00000 -0.00006 -0.00006 1.99328 D1 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D2 2.96272 0.00000 0.00000 0.00001 0.00001 2.96273 D3 -2.96253 0.00000 0.00000 0.00000 0.00000 -2.96253 D4 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D5 0.01228 0.00000 0.00000 -0.00002 -0.00002 0.01226 D6 2.73958 0.00000 0.00000 -0.00002 -0.00002 2.73956 D7 -1.91868 0.00000 0.00000 -0.00006 -0.00006 -1.91875 D8 2.97169 0.00000 0.00000 0.00000 0.00000 2.97169 D9 -0.58419 0.00000 0.00000 -0.00001 -0.00001 -0.58420 D10 1.04073 0.00000 0.00000 -0.00005 -0.00005 1.04068 D11 0.58395 0.00000 0.00000 0.00019 0.00019 0.58414 D12 -2.97135 -0.00001 0.00000 -0.00023 -0.00023 -2.97157 D13 -1.04055 0.00000 0.00000 -0.00015 -0.00015 -1.04070 D14 -2.73983 0.00000 0.00000 0.00020 0.00020 -2.73963 D15 -0.01193 0.00000 0.00000 -0.00022 -0.00022 -0.01215 D16 1.91886 0.00000 0.00000 -0.00014 -0.00014 1.91872 D17 2.14242 -0.00001 0.00000 -0.00025 -0.00025 2.14218 D18 -1.38468 0.00000 0.00000 -0.00025 -0.00025 -1.38493 D19 1.23564 0.00000 0.00000 -0.00020 -0.00020 1.23544 D20 -3.05422 0.00000 0.00000 -0.00025 -0.00025 -3.05447 D21 -0.90871 0.00000 0.00000 -0.00016 -0.00016 -0.90887 D22 -0.94346 0.00000 0.00000 -0.00017 -0.00017 -0.94363 D23 1.04986 0.00000 0.00000 -0.00022 -0.00022 1.04965 D24 -3.08782 0.00000 0.00000 -0.00012 -0.00012 -3.08793 D25 2.15312 0.00000 0.00000 -0.00015 -0.00015 2.15298 D26 0.90890 -0.00001 0.00000 -0.00013 -0.00013 0.90877 D27 3.05448 0.00000 0.00000 -0.00008 -0.00008 3.05439 D28 -1.23537 0.00000 0.00000 -0.00014 -0.00014 -1.23551 D29 3.08799 0.00000 0.00000 -0.00019 -0.00019 3.08780 D30 -1.04961 0.00000 0.00000 -0.00015 -0.00015 -1.04976 D31 0.94373 0.00000 0.00000 -0.00021 -0.00021 0.94352 D32 -0.00012 0.00000 0.00000 0.00017 0.00017 0.00006 D33 -0.45685 0.00000 0.00000 0.00013 0.00013 -0.45672 D34 -1.78019 0.00000 0.00000 -0.00012 -0.00012 -1.78031 D35 1.78802 0.00000 0.00000 0.00039 0.00039 1.78841 D36 0.45678 0.00000 0.00000 0.00007 0.00007 0.45685 D37 0.00004 0.00000 0.00000 0.00003 0.00003 0.00008 D38 -1.32330 0.00000 0.00000 -0.00022 -0.00022 -1.32352 D39 2.24491 0.00000 0.00000 0.00029 0.00029 2.24520 D40 -1.78873 0.00000 0.00000 0.00030 0.00030 -1.78843 D41 -2.24547 0.00000 0.00000 0.00026 0.00026 -2.24521 D42 2.71438 0.00000 0.00000 0.00001 0.00001 2.71439 D43 -0.00060 0.00000 0.00000 0.00052 0.00052 -0.00008 D44 1.78015 0.00000 0.00000 0.00029 0.00029 1.78044 D45 1.32341 0.00000 0.00000 0.00025 0.00025 1.32366 D46 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D47 -2.71491 0.00001 0.00000 0.00051 0.00051 -2.71440 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000648 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-2.385796D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4112 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3798 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3797 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0856 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1144 -DE/DX = 0.0 ! ! R9 R(7,11) 2.3323 -DE/DX = 0.0 ! ! R10 R(7,13) 2.2747 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1151 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3328 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3421 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1428 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.711 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3406 -DE/DX = 0.0 ! ! A5 A(1,3,8) 120.7115 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.1439 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.9592 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.7633 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.9395 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.367 -DE/DX = 0.0 ! ! A11 A(6,5,11) 102.0574 -DE/DX = 0.0 ! ! A12 A(5,7,13) 81.3654 -DE/DX = 0.0 ! ! A13 A(3,8,9) 121.7676 -DE/DX = 0.0 ! ! A14 A(3,8,10) 120.965 -DE/DX = 0.0 ! ! A15 A(3,8,14) 99.9212 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3686 -DE/DX = 0.0 ! ! A17 A(10,8,14) 102.0579 -DE/DX = 0.0 ! ! A18 A(5,11,12) 90.0781 -DE/DX = 0.0 ! ! A19 A(5,11,13) 89.6022 -DE/DX = 0.0 ! ! A20 A(5,11,14) 109.8926 -DE/DX = 0.0 ! ! A21 A(7,11,12) 117.0629 -DE/DX = 0.0 ! ! A22 A(7,11,14) 98.6167 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2093 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6492 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.8976 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.881 -DE/DX = 0.0 ! ! A27 A(8,14,15) 89.5968 -DE/DX = 0.0 ! ! A28 A(8,14,16) 90.0605 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6056 -DE/DX = 0.0 ! ! A30 A(9,14,15) 73.4621 -DE/DX = 0.0 ! ! A31 A(9,14,16) 117.0402 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.906 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6541 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2099 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0053 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 169.7514 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.7405 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.0056 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.7037 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 156.9666 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) -109.9324 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 170.2654 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -33.4717 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) 59.6293 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 33.4576 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -170.2456 -DE/DX = 0.0 ! ! D13 D(1,3,8,14) -59.6194 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) -156.9806 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) -0.6838 -DE/DX = 0.0 ! ! D16 D(4,3,8,14) 109.9424 -DE/DX = 0.0 ! ! D17 D(1,5,7,13) 122.7519 -DE/DX = 0.0 ! ! D18 D(6,5,7,13) -79.3363 -DE/DX = 0.0 ! ! D19 D(1,5,11,12) 70.797 -DE/DX = 0.0 ! ! D20 D(1,5,11,13) -174.9937 -DE/DX = 0.0 ! ! D21 D(1,5,11,14) -52.0653 -DE/DX = 0.0 ! ! D22 D(6,5,11,12) -54.0565 -DE/DX = 0.0 ! ! D23 D(6,5,11,13) 60.1528 -DE/DX = 0.0 ! ! D24 D(6,5,11,14) -176.9188 -DE/DX = 0.0 ! ! D25 D(5,7,11,13) 123.3649 -DE/DX = 0.0 ! ! D26 D(3,8,14,11) 52.0761 -DE/DX = 0.0 ! ! D27 D(3,8,14,15) 175.0087 -DE/DX = 0.0 ! ! D28 D(3,8,14,16) -70.7812 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) 176.929 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) -60.1384 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) 54.0717 -DE/DX = 0.0 ! ! D32 D(5,11,14,8) -0.0066 -DE/DX = 0.0 ! ! D33 D(5,11,14,9) -26.1756 -DE/DX = 0.0 ! ! D34 D(5,11,14,15) -101.9974 -DE/DX = 0.0 ! ! D35 D(5,11,14,16) 102.4458 -DE/DX = 0.0 ! ! D36 D(7,11,14,8) 26.1716 -DE/DX = 0.0 ! ! D37 D(7,11,14,9) 0.0026 -DE/DX = 0.0 ! ! D38 D(7,11,14,15) -75.8192 -DE/DX = 0.0 ! ! D39 D(7,11,14,16) 128.624 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) -102.4868 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) -128.6558 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.5224 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0344 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) 101.9949 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) 75.8259 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0041 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5527 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246703 0.729444 0.296137 2 1 0 1.816225 1.258116 1.060014 3 6 0 1.273494 -0.681458 0.296995 4 1 0 1.862599 -1.187178 1.061572 5 6 0 0.359910 1.416916 -0.506867 6 1 0 0.224998 2.485043 -0.399782 7 1 0 0.060039 1.040473 -1.479918 8 6 0 0.413576 -1.403055 -0.505199 9 1 0 0.099531 -1.039425 -1.478631 10 1 0 0.318999 -2.475340 -0.396685 11 6 0 -1.468818 0.663618 0.240661 12 1 0 -1.323998 1.219419 1.159213 13 1 0 -1.999653 1.209179 -0.529447 14 6 0 -1.442882 -0.717907 0.241744 15 1 0 -1.952724 -1.284329 -0.527437 16 1 0 -1.276789 -1.266498 1.161000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089659 0.000000 3 C 1.411156 2.153764 0.000000 4 H 2.153754 2.445734 1.089668 0.000000 5 C 1.379796 2.145038 2.425697 3.391074 0.000000 6 H 2.147164 2.483618 3.407575 4.278142 1.081925 7 H 2.158537 3.095612 2.755892 3.830251 1.085569 8 C 2.425653 3.391039 1.379737 2.145004 2.820482 9 H 2.755849 3.830203 2.158513 3.095622 2.654381 10 H 3.407532 4.278124 2.147153 2.483662 3.894030 11 C 2.716885 3.437481 3.054943 3.898420 2.114356 12 H 2.755627 3.142028 3.332224 3.994452 2.377051 13 H 3.383868 4.133970 3.869238 4.815689 2.368798 14 C 3.054775 3.898206 2.717182 3.437810 2.892740 15 H 3.869094 4.815496 3.384025 4.134136 3.556040 16 H 3.331634 3.993821 2.755489 3.141964 3.558268 6 7 8 9 10 6 H 0.000000 7 H 1.811267 0.000000 8 C 3.894095 2.654411 0.000000 9 H 3.688026 2.080274 1.085552 0.000000 10 H 4.961274 3.688007 1.081903 1.811250 0.000000 11 C 2.568418 2.332341 2.893242 2.883754 3.668181 12 H 2.536072 2.985397 3.559045 3.753270 4.332609 13 H 2.567823 2.274685 3.556407 3.219277 4.355393 14 C 3.667733 2.883538 2.115133 2.332831 2.569122 15 H 4.355104 3.219183 2.369381 2.275191 2.568332 16 H 4.331912 3.752822 2.377436 2.985543 2.536577 11 12 13 14 15 11 C 0.000000 12 H 1.083340 0.000000 13 H 1.082815 1.818842 0.000000 14 C 1.381768 2.146885 2.149043 0.000000 15 H 2.149101 3.083641 2.493950 1.082780 0.000000 16 H 2.146915 2.486365 3.083685 1.083314 1.818798 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 -1.258971 0.707783 -0.285025 2 1 0 -1.844289 1.226191 -1.043981 3 6 0 -1.261629 -0.703371 -0.285035 4 1 0 -1.848837 -1.219538 -1.044069 5 6 0 -0.376894 1.410790 0.509681 6 1 0 -0.261242 2.481005 0.400929 7 1 0 -0.061903 1.040098 1.480160 8 6 0 -0.382325 -1.409687 0.509708 9 1 0 -0.065818 -1.040172 1.480122 10 1 0 -0.270396 -2.480261 0.400810 11 6 0 1.457667 0.688441 -0.253927 12 1 0 1.295119 1.241148 -1.171380 13 1 0 1.985985 1.243450 0.511144 14 6 0 1.455360 -0.693325 -0.254183 15 1 0 1.981703 -1.250496 0.510629 16 1 0 1.290430 -1.245213 -1.171673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992511 3.8660452 2.4555760 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95266 -0.92622 -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 -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09825 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95266 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.42074 -0.30381 0.28806 -0.26971 -0.18316 2 1PX 0.08908 0.01605 0.08349 0.15028 0.01571 3 1PY -0.06866 0.06960 0.20443 0.20358 -0.12128 4 1PZ 0.05900 -0.01155 0.06469 0.17735 -0.00882 5 2 H 1S 0.13871 -0.12353 0.13528 -0.18311 -0.11905 6 3 C 1S 0.42072 -0.30433 -0.28761 -0.26954 0.18334 7 1PX 0.08931 0.01562 -0.08276 0.14952 -0.01634 8 1PY 0.06834 -0.06929 0.20485 -0.20427 -0.12106 9 1PZ 0.05899 -0.01168 -0.06469 0.17738 0.00860 10 4 H 1S 0.13870 -0.12377 -0.13508 -0.18302 0.11923 11 5 C 1S 0.34943 -0.08885 0.47065 0.36860 -0.04150 12 1PX -0.04162 0.11792 -0.05610 0.05871 0.16489 13 1PY -0.09837 0.03961 0.01122 0.08483 0.02277 14 1PZ -0.05783 0.03542 -0.05757 0.12105 0.05064 15 6 H 1S 0.12148 -0.01606 0.22683 0.21649 0.00729 16 7 H 1S 0.16158 -0.00755 0.17525 0.23627 0.03388 17 8 C 1S 0.34932 -0.08979 -0.47051 0.36872 0.04118 18 1PX -0.04129 0.11779 0.05593 0.05831 -0.16474 19 1PY 0.09854 -0.04005 0.01104 -0.08504 0.02340 20 1PZ -0.05783 0.03555 0.05755 0.12100 -0.05078 21 9 H 1S 0.16153 -0.00791 -0.17523 0.23629 -0.03411 22 10 H 1S 0.12143 -0.01650 -0.22678 0.21653 -0.00745 23 11 C 1S 0.27711 0.50627 0.11885 -0.12789 0.40900 24 1PX -0.04605 0.04457 -0.03275 -0.05725 0.03745 25 1PY -0.06275 -0.14400 0.08540 0.08338 0.27833 26 1PZ 0.01257 -0.00510 0.01096 0.06224 -0.00315 27 12 H 1S 0.11895 0.19670 0.08188 -0.05933 0.27194 28 13 H 1S 0.11325 0.21075 0.07913 -0.01892 0.28968 29 14 C 1S 0.27702 0.50604 -0.11988 -0.12825 -0.40896 30 1PX -0.04581 0.04508 0.03289 -0.05751 -0.03639 31 1PY 0.06296 0.14401 0.08495 -0.08296 0.27851 32 1PZ 0.01258 -0.00506 -0.01090 0.06218 0.00320 33 15 H 1S 0.11321 0.21059 -0.07956 -0.01917 -0.28970 34 16 H 1S 0.11892 0.19653 -0.08229 -0.05954 -0.27193 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 0.28060 0.00134 0.02511 -0.01991 -0.01971 2 1PX -0.07017 -0.12965 -0.20779 -0.18699 -0.14004 3 1PY 0.16675 0.29747 -0.03755 -0.28577 0.05549 4 1PZ -0.11742 -0.23158 -0.13238 -0.16011 -0.07054 5 2 H 1S 0.25963 0.24386 0.13841 0.04719 0.10205 6 3 C 1S -0.28058 0.00139 0.02501 -0.01986 -0.01984 7 1PX 0.07078 -0.13077 -0.20757 -0.18590 -0.14064 8 1PY 0.16647 -0.29700 0.03838 0.28646 -0.05499 9 1PZ 0.11738 -0.23162 -0.13235 -0.16011 -0.07111 10 4 H 1S -0.25958 0.24391 0.13831 0.04723 0.10243 11 5 C 1S -0.23981 0.06013 -0.00927 -0.00424 0.02888 12 1PX -0.15011 -0.01487 0.08332 0.24108 0.00975 13 1PY -0.11886 0.34628 0.09858 0.04772 0.04840 14 1PZ -0.25301 -0.15535 0.15880 0.30669 0.14814 15 6 H 1S -0.18741 0.26316 0.05770 0.03528 0.03346 16 7 H 1S -0.24392 -0.14807 0.10461 0.23678 0.10562 17 8 C 1S 0.23981 0.06010 -0.00920 -0.00424 0.02871 18 1PX 0.14972 -0.01614 0.08299 0.24089 0.00982 19 1PY -0.11947 -0.34618 -0.09896 -0.04852 -0.04970 20 1PZ 0.25296 -0.15540 0.15876 0.30676 0.14777 21 9 H 1S 0.24389 -0.14809 0.10461 0.23685 0.10509 22 10 H 1S 0.18745 0.26312 0.05779 0.03522 0.03434 23 11 C 1S 0.14388 0.01031 -0.00307 -0.02078 0.02207 24 1PX 0.03203 0.00573 0.20021 -0.10953 -0.11662 25 1PY 0.09359 0.09570 0.04426 0.19115 -0.56115 26 1PZ -0.04980 -0.13634 0.42620 -0.22192 -0.03000 27 12 H 1S 0.12482 0.11916 -0.24208 0.19872 -0.17010 28 13 H 1S 0.07763 -0.02126 0.28217 -0.07451 -0.25515 29 14 C 1S -0.14383 0.01040 -0.00306 -0.02075 0.02204 30 1PX -0.03165 0.00541 0.20009 -0.11024 -0.11471 31 1PY 0.09381 -0.09571 -0.04509 -0.19071 0.56155 32 1PZ 0.04964 -0.13633 0.42613 -0.22208 -0.03001 33 15 H 1S -0.07773 -0.02117 0.28214 -0.07454 -0.25529 34 16 H 1S -0.12474 0.11918 -0.24206 0.19882 -0.16994 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 -0.06368 -0.02308 0.06558 0.04700 0.02025 2 1PX -0.14311 0.28417 -0.25122 -0.04323 -0.14713 3 1PY 0.00447 -0.18536 0.02604 -0.38701 -0.00499 4 1PZ -0.20130 -0.27634 -0.20656 0.19839 -0.13774 5 2 H 1S 0.12711 -0.05437 0.27265 -0.22236 0.16202 6 3 C 1S 0.06364 -0.02307 -0.06557 0.04695 -0.02033 7 1PX 0.14254 0.28510 0.25112 -0.04152 0.14727 8 1PY 0.00366 0.18430 0.02477 0.38718 -0.00577 9 1PZ 0.20138 -0.27602 0.20674 0.19850 0.13736 10 4 H 1S -0.12684 -0.05461 -0.27254 -0.22258 -0.16182 11 5 C 1S -0.05071 0.00698 -0.05269 0.00573 -0.01048 12 1PX 0.08827 0.31304 0.11373 -0.07365 0.10609 13 1PY 0.48459 0.04595 -0.01173 0.33001 -0.05731 14 1PZ -0.11732 -0.22640 0.29473 -0.03702 0.23679 15 6 H 1S 0.34736 0.08506 -0.05389 0.26963 -0.06270 16 7 H 1S -0.18652 -0.09136 0.20049 -0.15831 0.18465 17 8 C 1S 0.05078 0.00703 0.05266 0.00576 0.01050 18 1PX -0.08672 0.31265 -0.11399 -0.07484 -0.10598 19 1PY 0.48478 -0.04678 -0.01115 -0.32979 -0.05659 20 1PZ 0.11787 -0.22632 -0.29461 -0.03752 -0.23678 21 9 H 1S 0.18682 -0.09122 -0.20042 -0.15863 -0.18444 22 10 H 1S -0.34731 0.08488 0.05372 0.26971 0.06247 23 11 C 1S -0.02232 -0.01006 -0.00110 0.00357 -0.00036 24 1PX -0.00030 -0.30329 0.11916 0.16827 -0.15865 25 1PY -0.00428 -0.03383 -0.00204 -0.10889 -0.00061 26 1PZ -0.04554 0.18970 0.26979 -0.04945 -0.37573 27 12 H 1S 0.02426 -0.09191 -0.19975 -0.03118 0.27940 28 13 H 1S -0.03529 -0.02494 0.20546 -0.00891 -0.28242 29 14 C 1S 0.02240 -0.01006 0.00110 0.00361 0.00034 30 1PX 0.00025 -0.30316 -0.11911 0.16867 0.15837 31 1PY -0.00278 0.03478 -0.00166 0.10833 -0.00132 32 1PZ 0.04541 0.18933 -0.26997 -0.04912 0.37577 33 15 H 1S 0.03467 -0.02513 -0.20547 -0.00874 0.28234 34 16 H 1S -0.02471 -0.09153 0.19991 -0.03143 -0.27939 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09825 1 1 C 1S -0.00063 -0.00637 0.00427 -0.01676 0.05369 2 1PX -0.19955 0.34580 -0.22971 0.34290 -0.30367 3 1PY 0.03525 -0.02318 0.04782 -0.00979 0.00345 4 1PZ 0.24809 -0.30175 0.20985 -0.29195 0.29863 5 2 H 1S -0.05354 0.00774 0.03351 0.01107 -0.00098 6 3 C 1S 0.00035 -0.00638 0.00422 0.01678 -0.05367 7 1PX 0.21359 0.33749 -0.22814 -0.34423 0.30366 8 1PY 0.03528 0.02048 -0.04689 -0.00877 0.00230 9 1PZ -0.26015 -0.29143 0.20835 0.29310 -0.29850 10 4 H 1S 0.05387 0.00558 0.03358 -0.01088 0.00103 11 5 C 1S -0.05663 0.04565 0.08124 0.01845 0.04929 12 1PX -0.46675 0.04459 0.47947 -0.02887 0.34792 13 1PY 0.16006 -0.04155 -0.14551 -0.00678 -0.09889 14 1PZ 0.26526 0.03719 -0.28374 0.02073 -0.18006 15 6 H 1S 0.04111 -0.00952 -0.00710 0.00186 0.02130 16 7 H 1S -0.00464 0.09720 -0.01222 0.07275 -0.01730 17 8 C 1S 0.05835 0.04329 0.08126 -0.01797 -0.04917 18 1PX 0.46896 0.02596 0.48004 0.03168 -0.34793 19 1PY 0.16002 0.03502 0.14389 -0.00603 -0.09756 20 1PZ -0.26363 0.04777 -0.28372 -0.02242 0.17989 21 9 H 1S 0.00862 0.09687 -0.01180 -0.07275 0.01732 22 10 H 1S -0.04149 -0.00792 -0.00705 -0.00185 -0.02131 23 11 C 1S 0.02407 -0.07563 -0.04515 -0.07025 -0.05851 24 1PX 0.22745 0.47268 0.21246 0.48769 0.34854 25 1PY 0.02034 -0.10117 -0.04227 -0.07119 -0.05689 26 1PZ -0.11257 -0.18348 -0.09017 -0.19720 -0.14646 27 12 H 1S 0.07520 -0.02503 -0.04286 0.03118 0.00193 28 13 H 1S 0.05198 -0.01112 -0.04869 0.04289 -0.00086 29 14 C 1S -0.02709 -0.07452 -0.04552 0.06988 0.05838 30 1PX -0.20828 0.48186 0.21567 -0.48673 -0.34845 31 1PY 0.02508 0.09867 0.04197 -0.06929 -0.05567 32 1PZ 0.10520 -0.18802 -0.09146 0.19678 0.14644 33 15 H 1S -0.05235 -0.00908 -0.04840 -0.04316 0.00077 34 16 H 1S -0.07607 -0.02196 -0.04262 -0.03134 -0.00193 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.14345 0.07229 0.00614 0.02420 -0.24245 2 1PX 0.05831 0.29689 0.00656 0.00125 -0.07288 3 1PY 0.56919 0.06151 -0.03708 0.01701 -0.15046 4 1PZ 0.04747 0.29514 -0.00637 0.00456 -0.06992 5 2 H 1S -0.11063 0.31074 0.01459 -0.02073 0.16613 6 3 C 1S 0.14355 0.07198 -0.00634 0.02408 -0.24154 7 1PX -0.05594 0.29651 -0.00671 0.00114 -0.07180 8 1PY 0.56934 -0.06302 -0.03689 -0.01752 0.15096 9 1PZ -0.04726 0.29515 0.00629 0.00463 -0.06957 10 4 H 1S 0.11080 0.31073 -0.01443 -0.02088 0.16600 11 5 C 1S -0.03958 -0.14402 0.02936 -0.01855 0.14573 12 1PX 0.13051 0.22045 -0.00108 0.00928 -0.11033 13 1PY 0.22570 0.08873 0.00180 0.04006 -0.40389 14 1PZ 0.02709 0.31199 0.00568 -0.01833 0.07963 15 6 H 1S -0.24692 0.04569 -0.02654 -0.02844 0.29802 16 7 H 1S 0.07515 -0.20601 -0.01981 0.03863 -0.28603 17 8 C 1S 0.03948 -0.14393 -0.02904 -0.01890 0.14526 18 1PX -0.12952 0.22008 0.00100 0.00914 -0.10841 19 1PY 0.22599 -0.08968 0.00208 -0.04002 0.40402 20 1PZ -0.02686 0.31182 -0.00544 -0.01833 0.08018 21 9 H 1S -0.07525 -0.20586 0.01936 0.03878 -0.28622 22 10 H 1S 0.24685 0.04545 0.02662 -0.02808 0.29819 23 11 C 1S -0.01086 0.00311 -0.20489 -0.02627 0.01624 24 1PX 0.00028 -0.01143 0.07029 -0.17174 -0.00043 25 1PY 0.02356 0.00190 0.62757 -0.01706 0.01635 26 1PZ -0.00049 -0.00453 -0.02338 -0.39963 -0.04779 27 12 H 1S -0.00329 -0.00748 -0.16447 -0.36679 -0.06351 28 13 H 1S -0.00908 0.00536 -0.16815 0.41153 0.02796 29 14 C 1S 0.01088 0.00310 0.20539 -0.02365 0.01623 30 1PX -0.00021 -0.01141 -0.06595 -0.17253 -0.00062 31 1PY 0.02356 -0.00183 0.62740 0.02558 -0.01610 32 1PZ 0.00050 -0.00455 0.02856 -0.39898 -0.04776 33 15 H 1S 0.00906 0.00538 0.16284 0.41333 0.02809 34 16 H 1S 0.00328 -0.00749 0.16884 -0.36456 -0.06338 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22901 0.23495 0.23825 1 1 C 1S -0.35217 0.33998 -0.00577 0.07396 0.15087 2 1PX -0.24853 -0.13179 -0.05848 -0.04250 0.07821 3 1PY -0.03064 -0.05512 -0.03321 0.00476 -0.28487 4 1PZ -0.17369 -0.15561 -0.08067 -0.07034 0.10182 5 2 H 1S 0.04839 -0.39958 -0.05222 -0.11431 0.11089 6 3 C 1S 0.35256 -0.34025 -0.00660 -0.07384 -0.15169 7 1PX 0.24871 0.13163 -0.05816 0.04259 -0.07908 8 1PY -0.03180 -0.05547 0.03303 0.00448 -0.28395 9 1PZ 0.17404 0.15576 -0.08038 0.07040 -0.10148 10 4 H 1S -0.04839 0.39993 -0.05151 0.11424 -0.10981 11 5 C 1S 0.21328 -0.16697 0.39966 0.00811 0.18658 12 1PX -0.23200 -0.01932 0.04619 -0.01074 0.05136 13 1PY -0.03793 0.11576 0.14295 0.01553 0.36965 14 1PZ -0.34134 -0.15146 0.14474 0.01111 -0.00811 15 6 H 1S -0.14879 -0.00126 -0.38475 -0.00012 -0.43424 16 7 H 1S 0.20154 0.31444 -0.32099 0.00329 -0.02440 17 8 C 1S -0.21355 0.16653 0.39958 -0.00867 -0.18674 18 1PX 0.23211 0.01958 0.04571 0.01072 -0.05045 19 1PY -0.03971 0.11602 -0.14255 0.01560 0.36984 20 1PZ 0.34130 0.15113 0.14477 -0.01124 0.00748 21 9 H 1S -0.20108 -0.31401 -0.32121 -0.00284 0.02503 22 10 H 1S 0.14811 0.00184 -0.38426 0.00059 0.43435 23 11 C 1S 0.00713 -0.08915 0.09943 0.47100 0.02645 24 1PX 0.01921 -0.03847 0.02265 0.13188 -0.00510 25 1PY -0.00767 0.02383 0.06773 -0.03121 -0.04032 26 1PZ -0.00269 -0.01448 -0.01961 0.06222 -0.02914 27 12 H 1S -0.00435 0.03612 -0.10364 -0.25332 -0.01860 28 13 H 1S -0.00318 0.07175 -0.07828 -0.40781 0.02351 29 14 C 1S -0.00717 0.08899 0.09904 -0.47061 -0.02669 30 1PX -0.01921 0.03852 0.02231 -0.13188 0.00494 31 1PY -0.00757 0.02380 -0.06815 -0.03101 -0.04017 32 1PZ 0.00280 0.01459 -0.01957 -0.06237 0.02919 33 15 H 1S 0.00312 -0.07168 -0.07817 0.40752 -0.02333 34 16 H 1S 0.00449 -0.03588 -0.10351 0.25283 0.01887 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S -0.29838 0.01287 0.01750 0.06277 2 1PX 0.06762 0.00973 -0.03877 -0.19788 3 1PY -0.24321 -0.02351 0.01542 0.05250 4 1PZ 0.12814 0.01358 -0.02900 -0.26122 5 2 H 1S 0.39634 0.01023 -0.05171 -0.28375 6 3 C 1S -0.29800 -0.01243 0.01772 -0.06271 7 1PX 0.06857 -0.01086 -0.03832 0.19814 8 1PY 0.24367 -0.02385 -0.01457 0.05170 9 1PZ 0.12828 -0.01436 -0.02834 0.26129 10 4 H 1S 0.39645 -0.01158 -0.05105 0.28375 11 5 C 1S 0.09221 0.00023 0.10188 0.31150 12 1PX -0.12639 0.00531 0.04616 0.02331 13 1PY 0.14303 0.02421 -0.01175 -0.08969 14 1PZ -0.22854 -0.00965 0.05717 0.17352 15 6 H 1S -0.19866 -0.02521 -0.06136 -0.10409 16 7 H 1S 0.17186 0.01421 -0.12879 -0.38422 17 8 C 1S 0.09264 0.00255 0.10158 -0.31182 18 1PX -0.12687 -0.00399 0.04630 -0.02373 19 1PY -0.14348 0.02452 0.01085 -0.08963 20 1PZ -0.22880 0.01115 0.05674 -0.17363 21 9 H 1S 0.17207 -0.01766 -0.12804 0.38454 22 10 H 1S -0.19975 0.02352 -0.06195 0.10426 23 11 C 1S -0.04504 -0.11232 -0.35747 -0.06468 24 1PX -0.00381 0.16320 -0.05482 0.01034 25 1PY -0.03319 0.00123 -0.27278 -0.01613 26 1PZ 0.00750 0.45169 0.04146 -0.00117 27 12 H 1S 0.04562 0.43116 0.36834 0.05657 28 13 H 1S 0.04076 -0.26656 0.33468 0.05588 29 14 C 1S -0.04520 0.10272 -0.36085 0.06491 30 1PX -0.00374 -0.16476 -0.04959 -0.01037 31 1PY 0.03330 0.00925 0.27302 -0.01627 32 1PZ 0.00743 -0.45059 0.05351 0.00112 33 15 H 1S 0.04099 0.27562 0.32801 -0.05609 34 16 H 1S 0.04573 -0.42136 0.38009 -0.05682 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10058 2 1PX -0.05273 1.00947 3 1PY 0.02909 -0.02697 0.99318 4 1PZ -0.03460 0.00517 -0.02304 1.05072 5 2 H 1S 0.56722 -0.42487 0.38087 -0.56405 0.86249 6 3 C 1S 0.28488 -0.01749 -0.48752 0.03088 -0.01954 7 1PX -0.01567 0.36965 0.01169 -0.24237 0.00762 8 1PY 0.48759 -0.01551 -0.64806 0.01698 -0.01997 9 1PZ 0.03090 -0.24239 -0.01609 0.31146 -0.01001 10 4 H 1S -0.01954 0.00770 0.01994 -0.01001 -0.01510 11 5 C 1S 0.29853 0.36460 0.23813 0.25169 -0.01270 12 1PX -0.33453 0.19502 -0.30712 -0.62795 0.01421 13 1PY -0.25546 -0.34461 -0.06527 -0.12649 0.00699 14 1PZ -0.27033 -0.51700 -0.17974 0.07703 0.02011 15 6 H 1S -0.01343 -0.01605 -0.00249 -0.00266 -0.01991 16 7 H 1S 0.00167 -0.02994 -0.00601 0.00069 0.07758 17 8 C 1S -0.00277 0.00710 0.00747 -0.01581 0.03982 18 1PX 0.00239 0.00220 -0.02563 0.02079 -0.05905 19 1PY -0.01312 0.01879 0.01554 -0.00117 0.02678 20 1PZ -0.00891 0.01477 -0.00072 -0.01489 -0.02000 21 9 H 1S -0.01653 0.03883 0.01702 -0.03439 0.00759 22 10 H 1S 0.04892 -0.00322 -0.06705 0.00972 -0.01274 23 11 C 1S -0.00181 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0.00970 -0.01274 16 7 H 1S -0.01653 0.03878 -0.01716 -0.03439 0.00759 17 8 C 1S 0.29856 0.36363 -0.23953 0.25179 -0.01270 18 1PX -0.33355 0.19765 0.30613 -0.62749 0.01419 19 1PY 0.25672 0.34370 -0.06769 0.12880 -0.00704 20 1PZ -0.27035 -0.51638 0.18170 0.07703 0.02011 21 9 H 1S 0.00167 -0.02991 0.00613 0.00068 0.07759 22 10 H 1S -0.01343 -0.01602 0.00255 -0.00268 -0.01991 23 11 C 1S -0.00624 -0.03933 -0.00572 0.02948 0.00346 24 1PX 0.01330 0.21603 0.02278 -0.17242 -0.00329 25 1PY -0.00014 -0.02966 -0.00576 0.02489 0.00007 26 1PZ -0.00548 -0.08621 -0.01092 0.06734 0.00160 27 12 H 1S 0.00161 0.00247 -0.00099 -0.00104 0.00308 28 13 H 1S 0.00203 0.00864 0.00210 -0.00718 0.00247 29 14 C 1S -0.00181 -0.02102 -0.00425 0.02367 0.00420 30 1PX 0.00221 -0.00763 0.00052 0.01316 -0.02530 31 1PY 0.00068 0.02390 0.00594 -0.02098 -0.00138 32 1PZ 0.00571 -0.00273 -0.00784 0.00324 0.00860 33 15 H 1S 0.00800 -0.03161 -0.00788 0.03351 0.00015 34 16 H 1S 0.00072 -0.02820 -0.00423 0.02076 0.00670 11 12 13 14 15 11 5 C 1S 1.12398 12 1PX 0.03123 0.98515 13 1PY 0.03043 -0.00274 1.08814 14 1PZ 0.03545 0.02431 -0.04797 1.07115 15 6 H 1S 0.55287 0.07426 0.80660 -0.10555 0.86534 16 7 H 1S 0.55215 0.24629 -0.30703 0.70766 -0.00635 17 8 C 1S -0.03375 -0.04128 0.02952 0.01848 0.01343 18 1PX -0.04145 -0.22925 0.07271 0.12805 0.01324 19 1PY -0.02939 -0.07178 0.02696 0.04436 0.00994 20 1PZ 0.01851 0.12787 -0.04482 -0.11513 -0.00218 21 9 H 1S 0.00452 0.00082 -0.01641 0.00243 0.00060 22 10 H 1S 0.01342 0.01319 -0.00998 -0.00217 0.00219 23 11 C 1S 0.01374 0.10895 -0.04847 -0.06674 -0.00498 24 1PX -0.13455 -0.39931 0.14976 0.22192 0.00255 25 1PY 0.01966 0.08642 -0.01772 -0.05029 0.00106 26 1PZ 0.04803 0.17361 -0.05825 -0.09424 -0.00024 27 12 H 1S 0.00667 0.01390 -0.00275 -0.01081 0.00619 28 13 H 1S -0.00044 0.02492 -0.00044 -0.01254 0.00681 29 14 C 1S -0.00427 0.00869 0.00407 -0.01254 0.00904 30 1PX 0.03247 0.00860 -0.00737 0.01823 0.00548 31 1PY 0.00087 -0.02249 0.01023 0.01452 0.01367 32 1PZ -0.01399 -0.00302 0.00282 -0.00981 -0.00215 33 15 H 1S 0.00897 0.03435 -0.01423 -0.02079 -0.00197 34 16 H 1S 0.00881 0.03334 -0.01346 -0.01840 -0.00233 16 17 18 19 20 16 7 H 1S 0.85079 17 8 C 1S 0.00452 1.12398 18 1PX 0.00089 0.03113 0.98525 19 1PY 0.01641 -0.03055 0.00313 1.08813 20 1PZ 0.00242 0.03544 0.02446 0.04788 1.07117 21 9 H 1S 0.04885 0.55217 0.24753 0.30612 0.70762 22 10 H 1S 0.00059 0.55289 0.07142 -0.80684 -0.10564 23 11 C 1S 0.00532 -0.00427 0.00869 -0.00409 -0.01256 24 1PX -0.02227 0.03244 0.00874 0.00739 0.01813 25 1PY -0.00132 -0.00097 0.02249 0.01012 -0.01458 26 1PZ 0.01237 -0.01397 -0.00305 -0.00281 -0.00978 27 12 H 1S 0.00105 0.00882 0.03344 0.01336 -0.01843 28 13 H 1S 0.00611 0.00896 0.03441 0.01411 -0.02080 29 14 C 1S -0.00850 0.01367 0.10892 0.04801 -0.06663 30 1PX 0.05389 -0.13442 -0.40004 -0.14834 0.22204 31 1PY 0.00725 -0.01916 -0.08505 -0.01692 0.04950 32 1PZ -0.01926 0.04798 0.17384 0.05764 -0.09429 33 15 H 1S 0.00585 -0.00044 0.02491 0.00035 -0.01254 34 16 H 1S 0.00253 0.00667 0.01391 0.00270 -0.01081 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86533 23 11 C 1S -0.00851 0.00902 1.11901 24 1PX 0.05379 0.00540 0.01122 1.02286 25 1PY -0.00743 -0.01366 0.05836 0.00966 1.02273 26 1PZ -0.01922 -0.00214 -0.00607 0.03900 -0.00824 27 12 H 1S 0.00253 -0.00233 0.55445 -0.14353 0.39690 28 13 H 1S 0.00585 -0.00197 0.55472 0.38445 0.39781 29 14 C 1S 0.00532 -0.00497 0.30557 -0.07472 -0.49423 30 1PX -0.02226 0.00255 -0.07316 0.66181 -0.05396 31 1PY 0.00139 -0.00107 0.49443 0.04956 -0.64641 32 1PZ 0.01237 -0.00024 0.03037 -0.22474 0.02033 33 15 H 1S 0.00611 0.00682 -0.00971 0.01902 0.01499 34 16 H 1S 0.00104 0.00620 -0.00745 0.01683 0.01201 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S -0.69506 0.85613 28 13 H 1S 0.59532 -0.01060 0.86255 29 14 C 1S 0.03013 -0.00745 -0.00970 1.11902 30 1PX -0.22472 0.01684 0.01899 0.01103 1.02283 31 1PY -0.01985 -0.01205 -0.01503 -0.05840 -0.00965 32 1PZ 0.19350 0.00264 -0.01896 -0.00609 0.03902 33 15 H 1S -0.01894 0.07691 -0.02605 0.55476 0.38301 34 16 H 1S 0.00267 -0.02616 0.07692 0.55447 -0.14519 31 32 33 34 31 1PY 1.02279 32 1PZ 0.00807 1.11573 33 15 H 1S -0.39938 0.59517 0.86255 34 16 H 1S -0.39619 -0.69512 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10058 2 1PX 0.00000 1.00947 3 1PY 0.00000 0.00000 0.99318 4 1PZ 0.00000 0.00000 0.00000 1.05072 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10057 7 1PX 0.00000 1.00964 8 1PY 0.00000 0.00000 0.99297 9 1PZ 0.00000 0.00000 0.00000 1.05066 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12398 12 1PX 0.00000 0.98515 13 1PY 0.00000 0.00000 1.08814 14 1PZ 0.00000 0.00000 0.00000 1.07115 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85079 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98525 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07117 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.00000 0.86533 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02273 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.85613 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11902 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02283 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02279 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.10058 2 1PX 1.00947 3 1PY 0.99318 4 1PZ 1.05072 5 2 H 1S 0.86249 6 3 C 1S 1.10057 7 1PX 1.00964 8 1PY 0.99297 9 1PZ 1.05066 10 4 H 1S 0.86250 11 5 C 1S 1.12398 12 1PX 0.98515 13 1PY 1.08814 14 1PZ 1.07115 15 6 H 1S 0.86534 16 7 H 1S 0.85079 17 8 C 1S 1.12398 18 1PX 0.98525 19 1PY 1.08813 20 1PZ 1.07117 21 9 H 1S 0.85079 22 10 H 1S 0.86533 23 11 C 1S 1.11901 24 1PX 1.02286 25 1PY 1.02273 26 1PZ 1.11571 27 12 H 1S 0.85613 28 13 H 1S 0.86255 29 14 C 1S 1.11902 30 1PX 1.02283 31 1PY 1.02279 32 1PZ 1.11573 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153953 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862492 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153833 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268409 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865340 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850790 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268528 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850786 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865329 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280306 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856134 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862549 0.000000 0.000000 0.000000 14 C 0.000000 4.280371 0.000000 0.000000 15 H 0.000000 0.000000 0.862546 0.000000 16 H 0.000000 0.000000 0.000000 0.856136 Mulliken charges: 1 1 C -0.153953 2 H 0.137508 3 C -0.153833 4 H 0.137501 5 C -0.268409 6 H 0.134660 7 H 0.149210 8 C -0.268528 9 H 0.149214 10 H 0.134671 11 C -0.280306 12 H 0.143866 13 H 0.137451 14 C -0.280371 15 H 0.137454 16 H 0.143864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016445 3 C -0.016332 5 C 0.015461 8 C 0.015357 11 C 0.001011 14 C 0.000947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0004 Z= 0.1479 Tot= 0.5517 N-N= 1.440469010851D+02 E-N=-2.461437596881D+02 KE=-2.102702994603D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075207 2 O -0.952664 -0.971426 3 O -0.926217 -0.941260 4 O -0.805958 -0.818320 5 O -0.751852 -0.777571 6 O -0.656491 -0.680201 7 O -0.619266 -0.613092 8 O -0.588267 -0.586495 9 O -0.530480 -0.499584 10 O -0.512341 -0.489804 11 O -0.501751 -0.505151 12 O -0.462277 -0.453812 13 O -0.461061 -0.480601 14 O -0.440223 -0.447708 15 O -0.429254 -0.457704 16 O -0.327551 -0.360852 17 O -0.325333 -0.354729 18 V 0.017318 -0.260069 19 V 0.030663 -0.254562 20 V 0.098254 -0.218327 21 V 0.184938 -0.168043 22 V 0.193657 -0.188135 23 V 0.209693 -0.151711 24 V 0.210099 -0.237057 25 V 0.216291 -0.211597 26 V 0.218223 -0.178898 27 V 0.224913 -0.243692 28 V 0.229008 -0.244547 29 V 0.234949 -0.245866 30 V 0.238249 -0.189030 31 V 0.239725 -0.207087 32 V 0.244455 -0.201746 33 V 0.244613 -0.228603 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102702994603D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RPM6|ZDO|C6H10|LEM215|23-Jan-2018|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.2467032212,0.729444058 5,0.296136829|H,1.8162248374,1.258115718,1.0600143413|C,1.2734940028,- 0.6814577327,0.2969948333|H,1.862599395,-1.187177829,1.0615717727|C,0. 3599095457,1.4169164209,-0.506866785|H,0.2249980857,2.4850428833,-0.39 97821215|H,0.0600390743,1.0404732059,-1.4799182622|C,0.4135764901,-1.4 030548749,-0.505198804|H,0.0995305972,-1.0394252793,-1.4786312674|H,0. 3189992975,-2.4753398286,-0.3966848394|C,-1.4688179298,0.6636178052,0. 2406608803|H,-1.32399801,1.2194190228,1.1592133021|H,-1.9996534145,1.2 091785951,-0.5294467852|C,-1.4428819204,-0.7179067127,0.2417436934|H,- 1.9527239479,-1.284328897,-0.5274374483|H,-1.2767893245,-1.2664975555, 1.160999661||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=7.78 9e-009|RMSF=1.517e-005|Dipole=-0.2085672,-0.003779,-0.0600447|PG=C01 [ X(C6H10)]||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:33:45 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\TSopt_s2_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2467032212,0.7294440585,0.296136829 H,0,1.8162248374,1.258115718,1.0600143413 C,0,1.2734940028,-0.6814577327,0.2969948333 H,0,1.862599395,-1.187177829,1.0615717727 C,0,0.3599095457,1.4169164209,-0.506866785 H,0,0.2249980857,2.4850428833,-0.3997821215 H,0,0.0600390743,1.0404732059,-1.4799182622 C,0,0.4135764901,-1.4030548749,-0.505198804 H,0,0.0995305972,-1.0394252793,-1.4786312674 H,0,0.3189992975,-2.4753398286,-0.3966848394 C,0,-1.4688179298,0.6636178052,0.2406608803 H,0,-1.32399801,1.2194190228,1.1592133021 H,0,-1.9996534145,1.2091785951,-0.5294467852 C,0,-1.4428819204,-0.7179067127,0.2417436934 H,0,-1.9527239479,-1.284328897,-0.5274374483 H,0,-1.2767893245,-1.2664975555,1.160999661 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4112 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3797 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1144 calculate D2E/DX2 analytically ! ! R9 R(7,11) 2.3323 calculate D2E/DX2 analytically ! ! R10 R(7,13) 2.2747 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.1151 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3328 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3421 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1428 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.711 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3406 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 120.7115 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 120.1439 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.9592 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.7633 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 99.9395 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.367 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 102.0574 calculate D2E/DX2 analytically ! ! A12 A(5,7,13) 81.3654 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 121.7676 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 120.965 calculate D2E/DX2 analytically ! ! A15 A(3,8,14) 99.9212 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3686 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 102.0579 calculate D2E/DX2 analytically ! ! A18 A(5,11,12) 90.0781 calculate D2E/DX2 analytically ! ! A19 A(5,11,13) 89.6022 calculate D2E/DX2 analytically ! ! A20 A(5,11,14) 109.8926 calculate D2E/DX2 analytically ! ! A21 A(7,11,12) 117.0629 calculate D2E/DX2 analytically ! ! A22 A(7,11,14) 98.6167 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2093 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.6492 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.8976 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.881 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 89.5968 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 90.0605 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.6056 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 73.4621 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 117.0402 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.906 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.6541 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2099 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0053 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 169.7514 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -169.7405 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.0056 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 0.7037 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 156.9666 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) -109.9324 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 170.2654 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -33.4717 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) 59.6293 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) 33.4576 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) -170.2456 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,14) -59.6194 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) -156.9806 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) -0.6838 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,14) 109.9424 calculate D2E/DX2 analytically ! ! D17 D(1,5,7,13) 122.7519 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,13) -79.3363 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,12) 70.797 calculate D2E/DX2 analytically ! ! D20 D(1,5,11,13) -174.9937 calculate D2E/DX2 analytically ! ! D21 D(1,5,11,14) -52.0653 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,12) -54.0565 calculate D2E/DX2 analytically ! ! D23 D(6,5,11,13) 60.1528 calculate D2E/DX2 analytically ! ! D24 D(6,5,11,14) -176.9188 calculate D2E/DX2 analytically ! ! D25 D(5,7,11,13) 123.3649 calculate D2E/DX2 analytically ! ! D26 D(3,8,14,11) 52.0761 calculate D2E/DX2 analytically ! ! D27 D(3,8,14,15) 175.0087 calculate D2E/DX2 analytically ! ! D28 D(3,8,14,16) -70.7812 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) 176.929 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) -60.1384 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) 54.0717 calculate D2E/DX2 analytically ! ! D32 D(5,11,14,8) -0.0066 calculate D2E/DX2 analytically ! ! D33 D(5,11,14,9) -26.1756 calculate D2E/DX2 analytically ! ! D34 D(5,11,14,15) -101.9974 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,16) 102.4458 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,8) 26.1716 calculate D2E/DX2 analytically ! ! D37 D(7,11,14,9) 0.0026 calculate D2E/DX2 analytically ! ! D38 D(7,11,14,15) -75.8192 calculate D2E/DX2 analytically ! ! D39 D(7,11,14,16) 128.624 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) -102.4868 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) -128.6558 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 155.5224 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0344 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) 101.9949 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) 75.8259 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0041 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -155.5527 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 1.246703 0.729444 0.296137 2 1 0 1.816225 1.258116 1.060014 3 6 0 1.273494 -0.681458 0.296995 4 1 0 1.862599 -1.187178 1.061572 5 6 0 0.359910 1.416916 -0.506867 6 1 0 0.224998 2.485043 -0.399782 7 1 0 0.060039 1.040473 -1.479918 8 6 0 0.413576 -1.403055 -0.505199 9 1 0 0.099531 -1.039425 -1.478631 10 1 0 0.318999 -2.475340 -0.396685 11 6 0 -1.468818 0.663618 0.240661 12 1 0 -1.323998 1.219419 1.159213 13 1 0 -1.999653 1.209179 -0.529447 14 6 0 -1.442882 -0.717907 0.241744 15 1 0 -1.952724 -1.284329 -0.527437 16 1 0 -1.276789 -1.266498 1.161000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089659 0.000000 3 C 1.411156 2.153764 0.000000 4 H 2.153754 2.445734 1.089668 0.000000 5 C 1.379796 2.145038 2.425697 3.391074 0.000000 6 H 2.147164 2.483618 3.407575 4.278142 1.081925 7 H 2.158537 3.095612 2.755892 3.830251 1.085569 8 C 2.425653 3.391039 1.379737 2.145004 2.820482 9 H 2.755849 3.830203 2.158513 3.095622 2.654381 10 H 3.407532 4.278124 2.147153 2.483662 3.894030 11 C 2.716885 3.437481 3.054943 3.898420 2.114356 12 H 2.755627 3.142028 3.332224 3.994452 2.377051 13 H 3.383868 4.133970 3.869238 4.815689 2.368798 14 C 3.054775 3.898206 2.717182 3.437810 2.892740 15 H 3.869094 4.815496 3.384025 4.134136 3.556040 16 H 3.331634 3.993821 2.755489 3.141964 3.558268 6 7 8 9 10 6 H 0.000000 7 H 1.811267 0.000000 8 C 3.894095 2.654411 0.000000 9 H 3.688026 2.080274 1.085552 0.000000 10 H 4.961274 3.688007 1.081903 1.811250 0.000000 11 C 2.568418 2.332341 2.893242 2.883754 3.668181 12 H 2.536072 2.985397 3.559045 3.753270 4.332609 13 H 2.567823 2.274685 3.556407 3.219277 4.355393 14 C 3.667733 2.883538 2.115133 2.332831 2.569122 15 H 4.355104 3.219183 2.369381 2.275191 2.568332 16 H 4.331912 3.752822 2.377436 2.985543 2.536577 11 12 13 14 15 11 C 0.000000 12 H 1.083340 0.000000 13 H 1.082815 1.818842 0.000000 14 C 1.381768 2.146885 2.149043 0.000000 15 H 2.149101 3.083641 2.493950 1.082780 0.000000 16 H 2.146915 2.486365 3.083685 1.083314 1.818798 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 -1.258971 0.707783 -0.285025 2 1 0 -1.844289 1.226191 -1.043981 3 6 0 -1.261629 -0.703371 -0.285035 4 1 0 -1.848837 -1.219538 -1.044069 5 6 0 -0.376894 1.410790 0.509681 6 1 0 -0.261242 2.481005 0.400929 7 1 0 -0.061903 1.040098 1.480160 8 6 0 -0.382325 -1.409687 0.509708 9 1 0 -0.065818 -1.040172 1.480122 10 1 0 -0.270396 -2.480261 0.400810 11 6 0 1.457667 0.688441 -0.253927 12 1 0 1.295119 1.241148 -1.171380 13 1 0 1.985985 1.243450 0.511144 14 6 0 1.455360 -0.693325 -0.254183 15 1 0 1.981703 -1.250496 0.510629 16 1 0 1.290430 -1.245213 -1.171673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992511 3.8660452 2.4555760 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.379111013271 1.337516629235 -0.538619032098 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.485201085849 2.317166063983 -1.972837353984 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 C3 Shell 3 SP 6 bf 6 - 9 -2.384132534679 -1.329177743455 -0.538638646215 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 H4 Shell 4 S 6 bf 10 - 10 -3.493796314238 -2.304592914384 -1.973005336026 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 C5 Shell 5 SP 6 bf 11 - 14 -0.712226513354 2.666006839897 0.963157225911 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 H6 Shell 6 S 6 bf 15 - 15 -0.493675040831 4.688419822056 0.757645388542 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 H7 Shell 7 S 6 bf 16 - 16 -0.116980311565 1.965501292107 2.797096836815 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 C8 Shell 8 SP 6 bf 17 - 20 -0.722489291119 -2.663922599309 0.963208713886 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 H9 Shell 9 S 6 bf 21 - 21 -0.124378611490 -1.965639446631 2.797026011936 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.510974564423 -4.687013871948 0.757420637454 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.754591711778 1.300964897235 -0.479853327117 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.447420386641 2.345429491329 -2.213587827640 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 28 - 28 3.752967767696 2.349779930244 0.965921718657 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 C14 Shell 14 SP 6 bf 29 - 32 2.750231668370 -1.310195226023 -0.480336144393 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 H15 Shell 15 S 6 bf 33 - 33 3.744875074611 -2.363095291482 0.964948403945 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 2.438558533102 -2.353111860750 -2.214141219541 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 144.0469010851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 1\TSopt_s2_2.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) = 0.112860208965 A.U. after 2 cycles NFock= 1 Conv=0.12D-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=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.52D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.38D-08 Max=5.88D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-08 Max=1.62D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=1.48D-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 -- -1.05766 -0.95266 -0.92622 -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 -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09825 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95266 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.42074 -0.30381 0.28806 -0.26971 -0.18316 2 1PX 0.08908 0.01605 0.08349 0.15028 0.01571 3 1PY -0.06866 0.06960 0.20443 0.20358 -0.12128 4 1PZ 0.05900 -0.01155 0.06469 0.17735 -0.00882 5 2 H 1S 0.13871 -0.12353 0.13528 -0.18311 -0.11905 6 3 C 1S 0.42072 -0.30433 -0.28761 -0.26954 0.18334 7 1PX 0.08931 0.01562 -0.08276 0.14952 -0.01634 8 1PY 0.06834 -0.06929 0.20485 -0.20427 -0.12106 9 1PZ 0.05899 -0.01168 -0.06469 0.17738 0.00860 10 4 H 1S 0.13870 -0.12377 -0.13508 -0.18302 0.11923 11 5 C 1S 0.34943 -0.08885 0.47065 0.36860 -0.04150 12 1PX -0.04162 0.11792 -0.05610 0.05871 0.16489 13 1PY -0.09837 0.03961 0.01122 0.08483 0.02277 14 1PZ -0.05783 0.03542 -0.05757 0.12105 0.05064 15 6 H 1S 0.12148 -0.01606 0.22683 0.21649 0.00729 16 7 H 1S 0.16158 -0.00755 0.17525 0.23627 0.03388 17 8 C 1S 0.34932 -0.08979 -0.47051 0.36872 0.04118 18 1PX -0.04129 0.11779 0.05593 0.05831 -0.16474 19 1PY 0.09854 -0.04005 0.01104 -0.08504 0.02340 20 1PZ -0.05783 0.03555 0.05755 0.12100 -0.05078 21 9 H 1S 0.16153 -0.00791 -0.17523 0.23629 -0.03411 22 10 H 1S 0.12143 -0.01650 -0.22678 0.21653 -0.00745 23 11 C 1S 0.27711 0.50627 0.11885 -0.12789 0.40900 24 1PX -0.04605 0.04457 -0.03275 -0.05725 0.03745 25 1PY -0.06275 -0.14400 0.08540 0.08338 0.27833 26 1PZ 0.01257 -0.00510 0.01096 0.06224 -0.00315 27 12 H 1S 0.11895 0.19670 0.08188 -0.05933 0.27194 28 13 H 1S 0.11325 0.21075 0.07913 -0.01892 0.28968 29 14 C 1S 0.27702 0.50604 -0.11988 -0.12825 -0.40896 30 1PX -0.04581 0.04508 0.03289 -0.05751 -0.03639 31 1PY 0.06296 0.14401 0.08495 -0.08296 0.27851 32 1PZ 0.01258 -0.00506 -0.01090 0.06218 0.00320 33 15 H 1S 0.11321 0.21059 -0.07956 -0.01917 -0.28970 34 16 H 1S 0.11892 0.19653 -0.08229 -0.05954 -0.27193 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 0.28060 0.00134 0.02511 -0.01991 -0.01971 2 1PX -0.07017 -0.12965 -0.20779 -0.18699 -0.14004 3 1PY 0.16675 0.29747 -0.03755 -0.28577 0.05549 4 1PZ -0.11742 -0.23158 -0.13238 -0.16011 -0.07054 5 2 H 1S 0.25963 0.24386 0.13841 0.04719 0.10205 6 3 C 1S -0.28058 0.00139 0.02501 -0.01986 -0.01984 7 1PX 0.07078 -0.13077 -0.20757 -0.18590 -0.14064 8 1PY 0.16647 -0.29700 0.03838 0.28646 -0.05499 9 1PZ 0.11738 -0.23162 -0.13235 -0.16011 -0.07111 10 4 H 1S -0.25958 0.24391 0.13831 0.04723 0.10243 11 5 C 1S -0.23981 0.06013 -0.00927 -0.00424 0.02888 12 1PX -0.15011 -0.01487 0.08332 0.24108 0.00975 13 1PY -0.11886 0.34628 0.09858 0.04772 0.04839 14 1PZ -0.25301 -0.15535 0.15880 0.30669 0.14814 15 6 H 1S -0.18741 0.26316 0.05770 0.03528 0.03346 16 7 H 1S -0.24392 -0.14807 0.10461 0.23678 0.10562 17 8 C 1S 0.23981 0.06010 -0.00920 -0.00424 0.02871 18 1PX 0.14972 -0.01614 0.08299 0.24089 0.00982 19 1PY -0.11947 -0.34618 -0.09896 -0.04852 -0.04970 20 1PZ 0.25296 -0.15540 0.15876 0.30676 0.14777 21 9 H 1S 0.24389 -0.14809 0.10461 0.23685 0.10509 22 10 H 1S 0.18745 0.26312 0.05779 0.03522 0.03434 23 11 C 1S 0.14388 0.01031 -0.00307 -0.02078 0.02207 24 1PX 0.03203 0.00573 0.20021 -0.10953 -0.11662 25 1PY 0.09359 0.09570 0.04426 0.19115 -0.56115 26 1PZ -0.04980 -0.13634 0.42620 -0.22192 -0.03000 27 12 H 1S 0.12482 0.11916 -0.24208 0.19872 -0.17010 28 13 H 1S 0.07763 -0.02126 0.28217 -0.07451 -0.25515 29 14 C 1S -0.14383 0.01040 -0.00306 -0.02075 0.02204 30 1PX -0.03165 0.00541 0.20009 -0.11024 -0.11471 31 1PY 0.09381 -0.09571 -0.04509 -0.19071 0.56155 32 1PZ 0.04964 -0.13633 0.42613 -0.22208 -0.03001 33 15 H 1S -0.07773 -0.02117 0.28214 -0.07454 -0.25529 34 16 H 1S -0.12474 0.11918 -0.24206 0.19882 -0.16994 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 -0.06368 -0.02308 0.06558 0.04700 0.02025 2 1PX -0.14311 0.28417 -0.25122 -0.04323 -0.14713 3 1PY 0.00447 -0.18536 0.02604 -0.38701 -0.00499 4 1PZ -0.20130 -0.27634 -0.20655 0.19839 -0.13774 5 2 H 1S 0.12711 -0.05437 0.27265 -0.22236 0.16202 6 3 C 1S 0.06364 -0.02307 -0.06557 0.04695 -0.02033 7 1PX 0.14254 0.28510 0.25112 -0.04152 0.14727 8 1PY 0.00366 0.18430 0.02477 0.38718 -0.00577 9 1PZ 0.20138 -0.27602 0.20674 0.19850 0.13736 10 4 H 1S -0.12684 -0.05461 -0.27254 -0.22258 -0.16182 11 5 C 1S -0.05071 0.00698 -0.05269 0.00573 -0.01048 12 1PX 0.08827 0.31304 0.11373 -0.07365 0.10609 13 1PY 0.48459 0.04595 -0.01173 0.33001 -0.05731 14 1PZ -0.11732 -0.22640 0.29473 -0.03702 0.23679 15 6 H 1S 0.34736 0.08506 -0.05389 0.26963 -0.06270 16 7 H 1S -0.18652 -0.09136 0.20049 -0.15831 0.18465 17 8 C 1S 0.05078 0.00703 0.05266 0.00576 0.01050 18 1PX -0.08672 0.31265 -0.11399 -0.07484 -0.10598 19 1PY 0.48478 -0.04678 -0.01115 -0.32979 -0.05659 20 1PZ 0.11787 -0.22632 -0.29461 -0.03752 -0.23678 21 9 H 1S 0.18682 -0.09122 -0.20042 -0.15863 -0.18444 22 10 H 1S -0.34731 0.08488 0.05372 0.26971 0.06247 23 11 C 1S -0.02232 -0.01006 -0.00110 0.00357 -0.00036 24 1PX -0.00030 -0.30329 0.11916 0.16827 -0.15865 25 1PY -0.00428 -0.03383 -0.00204 -0.10889 -0.00061 26 1PZ -0.04554 0.18970 0.26979 -0.04945 -0.37573 27 12 H 1S 0.02426 -0.09191 -0.19975 -0.03118 0.27940 28 13 H 1S -0.03529 -0.02494 0.20546 -0.00891 -0.28242 29 14 C 1S 0.02240 -0.01006 0.00110 0.00361 0.00034 30 1PX 0.00025 -0.30316 -0.11911 0.16867 0.15837 31 1PY -0.00278 0.03478 -0.00166 0.10833 -0.00132 32 1PZ 0.04541 0.18933 -0.26997 -0.04912 0.37577 33 15 H 1S 0.03467 -0.02513 -0.20547 -0.00874 0.28234 34 16 H 1S -0.02471 -0.09153 0.19991 -0.03143 -0.27939 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09825 1 1 C 1S -0.00063 -0.00637 0.00427 -0.01676 0.05369 2 1PX -0.19955 0.34580 -0.22971 0.34290 -0.30367 3 1PY 0.03525 -0.02318 0.04782 -0.00979 0.00345 4 1PZ 0.24809 -0.30175 0.20985 -0.29195 0.29863 5 2 H 1S -0.05354 0.00774 0.03351 0.01107 -0.00098 6 3 C 1S 0.00035 -0.00638 0.00422 0.01678 -0.05367 7 1PX 0.21359 0.33749 -0.22814 -0.34423 0.30366 8 1PY 0.03528 0.02048 -0.04689 -0.00877 0.00230 9 1PZ -0.26015 -0.29143 0.20835 0.29310 -0.29850 10 4 H 1S 0.05387 0.00558 0.03358 -0.01088 0.00103 11 5 C 1S -0.05663 0.04565 0.08124 0.01845 0.04929 12 1PX -0.46675 0.04459 0.47947 -0.02887 0.34792 13 1PY 0.16006 -0.04155 -0.14551 -0.00678 -0.09889 14 1PZ 0.26526 0.03719 -0.28374 0.02073 -0.18006 15 6 H 1S 0.04111 -0.00952 -0.00710 0.00186 0.02130 16 7 H 1S -0.00464 0.09720 -0.01222 0.07275 -0.01730 17 8 C 1S 0.05835 0.04329 0.08126 -0.01797 -0.04917 18 1PX 0.46896 0.02596 0.48004 0.03168 -0.34793 19 1PY 0.16002 0.03502 0.14389 -0.00603 -0.09756 20 1PZ -0.26363 0.04778 -0.28372 -0.02242 0.17989 21 9 H 1S 0.00862 0.09687 -0.01180 -0.07275 0.01732 22 10 H 1S -0.04149 -0.00792 -0.00705 -0.00185 -0.02131 23 11 C 1S 0.02407 -0.07563 -0.04515 -0.07025 -0.05851 24 1PX 0.22745 0.47268 0.21246 0.48769 0.34854 25 1PY 0.02034 -0.10117 -0.04227 -0.07119 -0.05689 26 1PZ -0.11257 -0.18348 -0.09017 -0.19720 -0.14646 27 12 H 1S 0.07520 -0.02503 -0.04286 0.03118 0.00193 28 13 H 1S 0.05198 -0.01112 -0.04869 0.04289 -0.00086 29 14 C 1S -0.02709 -0.07452 -0.04552 0.06988 0.05838 30 1PX -0.20828 0.48186 0.21567 -0.48673 -0.34845 31 1PY 0.02508 0.09867 0.04197 -0.06929 -0.05567 32 1PZ 0.10520 -0.18802 -0.09146 0.19678 0.14644 33 15 H 1S -0.05235 -0.00908 -0.04840 -0.04316 0.00077 34 16 H 1S -0.07607 -0.02196 -0.04262 -0.03134 -0.00193 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.14345 0.07229 0.00614 0.02420 -0.24245 2 1PX 0.05831 0.29689 0.00656 0.00125 -0.07288 3 1PY 0.56919 0.06151 -0.03708 0.01701 -0.15046 4 1PZ 0.04747 0.29514 -0.00637 0.00456 -0.06992 5 2 H 1S -0.11063 0.31074 0.01459 -0.02073 0.16613 6 3 C 1S 0.14355 0.07198 -0.00634 0.02408 -0.24154 7 1PX -0.05594 0.29651 -0.00671 0.00114 -0.07180 8 1PY 0.56934 -0.06302 -0.03689 -0.01752 0.15096 9 1PZ -0.04726 0.29515 0.00629 0.00463 -0.06957 10 4 H 1S 0.11080 0.31073 -0.01443 -0.02088 0.16600 11 5 C 1S -0.03958 -0.14402 0.02936 -0.01855 0.14573 12 1PX 0.13051 0.22045 -0.00108 0.00928 -0.11033 13 1PY 0.22570 0.08873 0.00180 0.04006 -0.40389 14 1PZ 0.02709 0.31199 0.00568 -0.01833 0.07963 15 6 H 1S -0.24692 0.04569 -0.02654 -0.02844 0.29802 16 7 H 1S 0.07515 -0.20601 -0.01981 0.03863 -0.28603 17 8 C 1S 0.03948 -0.14393 -0.02904 -0.01890 0.14526 18 1PX -0.12952 0.22008 0.00100 0.00914 -0.10841 19 1PY 0.22599 -0.08968 0.00208 -0.04002 0.40402 20 1PZ -0.02686 0.31182 -0.00544 -0.01833 0.08018 21 9 H 1S -0.07525 -0.20586 0.01936 0.03878 -0.28622 22 10 H 1S 0.24685 0.04545 0.02662 -0.02808 0.29819 23 11 C 1S -0.01086 0.00311 -0.20489 -0.02627 0.01624 24 1PX 0.00028 -0.01143 0.07029 -0.17174 -0.00043 25 1PY 0.02356 0.00190 0.62757 -0.01706 0.01635 26 1PZ -0.00049 -0.00453 -0.02338 -0.39963 -0.04779 27 12 H 1S -0.00329 -0.00748 -0.16447 -0.36679 -0.06351 28 13 H 1S -0.00908 0.00536 -0.16815 0.41153 0.02796 29 14 C 1S 0.01088 0.00310 0.20539 -0.02365 0.01623 30 1PX -0.00021 -0.01141 -0.06595 -0.17253 -0.00062 31 1PY 0.02356 -0.00183 0.62740 0.02558 -0.01610 32 1PZ 0.00050 -0.00455 0.02856 -0.39898 -0.04776 33 15 H 1S 0.00906 0.00538 0.16284 0.41333 0.02809 34 16 H 1S 0.00328 -0.00749 0.16884 -0.36456 -0.06338 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22901 0.23495 0.23825 1 1 C 1S -0.35217 0.33998 -0.00577 0.07396 0.15087 2 1PX -0.24853 -0.13179 -0.05848 -0.04250 0.07821 3 1PY -0.03064 -0.05512 -0.03321 0.00476 -0.28486 4 1PZ -0.17369 -0.15561 -0.08067 -0.07034 0.10182 5 2 H 1S 0.04839 -0.39958 -0.05222 -0.11431 0.11089 6 3 C 1S 0.35256 -0.34025 -0.00660 -0.07384 -0.15169 7 1PX 0.24871 0.13163 -0.05816 0.04259 -0.07908 8 1PY -0.03180 -0.05547 0.03303 0.00448 -0.28395 9 1PZ 0.17404 0.15576 -0.08038 0.07040 -0.10148 10 4 H 1S -0.04839 0.39993 -0.05151 0.11424 -0.10981 11 5 C 1S 0.21328 -0.16697 0.39966 0.00812 0.18657 12 1PX -0.23200 -0.01932 0.04619 -0.01074 0.05136 13 1PY -0.03793 0.11576 0.14295 0.01553 0.36965 14 1PZ -0.34134 -0.15146 0.14474 0.01111 -0.00811 15 6 H 1S -0.14879 -0.00126 -0.38475 -0.00012 -0.43424 16 7 H 1S 0.20154 0.31444 -0.32099 0.00329 -0.02440 17 8 C 1S -0.21355 0.16653 0.39958 -0.00867 -0.18674 18 1PX 0.23211 0.01958 0.04571 0.01072 -0.05045 19 1PY -0.03971 0.11602 -0.14255 0.01560 0.36984 20 1PZ 0.34130 0.15113 0.14477 -0.01124 0.00748 21 9 H 1S -0.20108 -0.31401 -0.32121 -0.00284 0.02503 22 10 H 1S 0.14811 0.00184 -0.38426 0.00059 0.43435 23 11 C 1S 0.00713 -0.08915 0.09943 0.47100 0.02645 24 1PX 0.01921 -0.03847 0.02265 0.13188 -0.00510 25 1PY -0.00767 0.02383 0.06773 -0.03121 -0.04032 26 1PZ -0.00269 -0.01448 -0.01961 0.06222 -0.02914 27 12 H 1S -0.00435 0.03612 -0.10364 -0.25332 -0.01860 28 13 H 1S -0.00318 0.07175 -0.07828 -0.40781 0.02351 29 14 C 1S -0.00717 0.08899 0.09904 -0.47061 -0.02669 30 1PX -0.01921 0.03852 0.02231 -0.13188 0.00494 31 1PY -0.00757 0.02380 -0.06815 -0.03101 -0.04017 32 1PZ 0.00280 0.01459 -0.01957 -0.06237 0.02919 33 15 H 1S 0.00312 -0.07168 -0.07817 0.40752 -0.02333 34 16 H 1S 0.00449 -0.03588 -0.10351 0.25283 0.01887 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S -0.29838 0.01287 0.01750 0.06277 2 1PX 0.06762 0.00973 -0.03877 -0.19788 3 1PY -0.24321 -0.02351 0.01542 0.05250 4 1PZ 0.12814 0.01358 -0.02900 -0.26122 5 2 H 1S 0.39634 0.01023 -0.05171 -0.28375 6 3 C 1S -0.29800 -0.01243 0.01772 -0.06271 7 1PX 0.06857 -0.01086 -0.03832 0.19814 8 1PY 0.24367 -0.02385 -0.01457 0.05170 9 1PZ 0.12828 -0.01436 -0.02834 0.26129 10 4 H 1S 0.39645 -0.01158 -0.05105 0.28375 11 5 C 1S 0.09221 0.00023 0.10188 0.31150 12 1PX -0.12639 0.00531 0.04616 0.02331 13 1PY 0.14303 0.02421 -0.01175 -0.08969 14 1PZ -0.22854 -0.00965 0.05717 0.17352 15 6 H 1S -0.19866 -0.02521 -0.06136 -0.10409 16 7 H 1S 0.17186 0.01421 -0.12878 -0.38422 17 8 C 1S 0.09264 0.00254 0.10158 -0.31182 18 1PX -0.12687 -0.00399 0.04630 -0.02373 19 1PY -0.14348 0.02452 0.01085 -0.08963 20 1PZ -0.22880 0.01115 0.05674 -0.17363 21 9 H 1S 0.17207 -0.01766 -0.12804 0.38454 22 10 H 1S -0.19975 0.02352 -0.06195 0.10426 23 11 C 1S -0.04504 -0.11232 -0.35747 -0.06468 24 1PX -0.00381 0.16320 -0.05482 0.01034 25 1PY -0.03319 0.00123 -0.27278 -0.01613 26 1PZ 0.00750 0.45169 0.04146 -0.00117 27 12 H 1S 0.04562 0.43116 0.36834 0.05657 28 13 H 1S 0.04076 -0.26656 0.33468 0.05589 29 14 C 1S -0.04520 0.10272 -0.36085 0.06491 30 1PX -0.00374 -0.16476 -0.04959 -0.01037 31 1PY 0.03330 0.00925 0.27302 -0.01627 32 1PZ 0.00743 -0.45059 0.05350 0.00112 33 15 H 1S 0.04099 0.27562 0.32801 -0.05609 34 16 H 1S 0.04573 -0.42137 0.38009 -0.05682 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10058 2 1PX -0.05273 1.00947 3 1PY 0.02909 -0.02697 0.99318 4 1PZ -0.03460 0.00517 -0.02304 1.05072 5 2 H 1S 0.56722 -0.42487 0.38087 -0.56405 0.86249 6 3 C 1S 0.28488 -0.01749 -0.48752 0.03088 -0.01954 7 1PX -0.01567 0.36965 0.01169 -0.24237 0.00762 8 1PY 0.48759 -0.01551 -0.64806 0.01698 -0.01997 9 1PZ 0.03090 -0.24239 -0.01609 0.31146 -0.01001 10 4 H 1S -0.01954 0.00770 0.01994 -0.01001 -0.01510 11 5 C 1S 0.29853 0.36460 0.23813 0.25169 -0.01270 12 1PX -0.33453 0.19502 -0.30712 -0.62795 0.01421 13 1PY -0.25546 -0.34461 -0.06527 -0.12649 0.00699 14 1PZ -0.27033 -0.51700 -0.17974 0.07703 0.02011 15 6 H 1S -0.01343 -0.01605 -0.00249 -0.00266 -0.01991 16 7 H 1S 0.00167 -0.02994 -0.00601 0.00069 0.07758 17 8 C 1S -0.00277 0.00710 0.00747 -0.01581 0.03982 18 1PX 0.00239 0.00220 -0.02563 0.02079 -0.05905 19 1PY -0.01312 0.01879 0.01554 -0.00117 0.02678 20 1PZ -0.00891 0.01477 -0.00072 -0.01489 -0.02000 21 9 H 1S -0.01653 0.03883 0.01702 -0.03439 0.00759 22 10 H 1S 0.04892 -0.00322 -0.06705 0.00972 -0.01274 23 11 C 1S -0.00181 -0.02102 0.00433 0.02369 0.00421 24 1PX 0.00221 -0.00773 -0.00045 0.01326 -0.02529 25 1PY -0.00068 -0.02386 0.00603 0.02095 0.00146 26 1PZ 0.00572 -0.00270 0.00785 0.00325 0.00859 27 12 H 1S 0.00072 -0.02826 0.00435 0.02082 0.00669 28 13 H 1S 0.00802 -0.03160 0.00802 0.03355 0.00015 29 14 C 1S -0.00625 -0.03929 0.00586 0.02946 0.00346 30 1PX 0.01330 0.21625 -0.02364 -0.17270 -0.00330 31 1PY 0.00010 0.02892 -0.00580 -0.02433 -0.00006 32 1PZ -0.00548 -0.08629 0.01126 0.06745 0.00160 33 15 H 1S 0.00203 0.00863 -0.00213 -0.00718 0.00247 34 16 H 1S 0.00161 0.00247 0.00098 -0.00103 0.00308 6 7 8 9 10 6 3 C 1S 1.10057 7 1PX -0.05284 1.00964 8 1PY -0.02888 0.02689 0.99297 9 1PZ -0.03462 0.00530 0.02304 1.05066 10 4 H 1S 0.56721 -0.42627 -0.37925 -0.56410 0.86250 11 5 C 1S -0.00277 0.00707 -0.00750 -0.01580 0.03981 12 1PX 0.00243 0.00223 0.02568 0.02078 -0.05917 13 1PY 0.01311 -0.01873 0.01551 0.00110 -0.02656 14 1PZ -0.00890 0.01476 0.00066 -0.01488 -0.02000 15 6 H 1S 0.04892 -0.00295 0.06706 0.00970 -0.01274 16 7 H 1S -0.01653 0.03878 -0.01716 -0.03439 0.00759 17 8 C 1S 0.29856 0.36363 -0.23953 0.25179 -0.01270 18 1PX -0.33355 0.19765 0.30613 -0.62749 0.01419 19 1PY 0.25672 0.34370 -0.06769 0.12880 -0.00704 20 1PZ -0.27035 -0.51638 0.18170 0.07703 0.02011 21 9 H 1S 0.00167 -0.02991 0.00613 0.00068 0.07759 22 10 H 1S -0.01343 -0.01602 0.00255 -0.00268 -0.01991 23 11 C 1S -0.00624 -0.03933 -0.00572 0.02948 0.00346 24 1PX 0.01330 0.21603 0.02278 -0.17242 -0.00329 25 1PY -0.00014 -0.02966 -0.00576 0.02489 0.00007 26 1PZ -0.00548 -0.08621 -0.01092 0.06734 0.00160 27 12 H 1S 0.00161 0.00247 -0.00099 -0.00104 0.00308 28 13 H 1S 0.00203 0.00864 0.00210 -0.00718 0.00247 29 14 C 1S -0.00181 -0.02102 -0.00425 0.02367 0.00420 30 1PX 0.00221 -0.00763 0.00052 0.01316 -0.02530 31 1PY 0.00068 0.02390 0.00594 -0.02098 -0.00138 32 1PZ 0.00571 -0.00273 -0.00784 0.00324 0.00860 33 15 H 1S 0.00800 -0.03161 -0.00788 0.03351 0.00015 34 16 H 1S 0.00072 -0.02820 -0.00423 0.02076 0.00670 11 12 13 14 15 11 5 C 1S 1.12398 12 1PX 0.03123 0.98515 13 1PY 0.03043 -0.00274 1.08814 14 1PZ 0.03545 0.02431 -0.04797 1.07115 15 6 H 1S 0.55287 0.07426 0.80660 -0.10555 0.86534 16 7 H 1S 0.55215 0.24629 -0.30703 0.70766 -0.00635 17 8 C 1S -0.03375 -0.04128 0.02952 0.01848 0.01343 18 1PX -0.04145 -0.22925 0.07271 0.12805 0.01324 19 1PY -0.02939 -0.07178 0.02696 0.04436 0.00994 20 1PZ 0.01851 0.12787 -0.04482 -0.11513 -0.00218 21 9 H 1S 0.00452 0.00082 -0.01641 0.00243 0.00060 22 10 H 1S 0.01342 0.01319 -0.00998 -0.00217 0.00219 23 11 C 1S 0.01374 0.10895 -0.04847 -0.06674 -0.00498 24 1PX -0.13455 -0.39931 0.14976 0.22192 0.00255 25 1PY 0.01966 0.08642 -0.01772 -0.05029 0.00106 26 1PZ 0.04803 0.17361 -0.05825 -0.09424 -0.00024 27 12 H 1S 0.00667 0.01390 -0.00275 -0.01081 0.00619 28 13 H 1S -0.00044 0.02492 -0.00044 -0.01254 0.00681 29 14 C 1S -0.00427 0.00869 0.00407 -0.01254 0.00904 30 1PX 0.03247 0.00860 -0.00737 0.01823 0.00548 31 1PY 0.00087 -0.02249 0.01023 0.01452 0.01367 32 1PZ -0.01399 -0.00302 0.00282 -0.00981 -0.00215 33 15 H 1S 0.00897 0.03435 -0.01423 -0.02079 -0.00197 34 16 H 1S 0.00881 0.03334 -0.01346 -0.01840 -0.00233 16 17 18 19 20 16 7 H 1S 0.85079 17 8 C 1S 0.00452 1.12398 18 1PX 0.00089 0.03113 0.98525 19 1PY 0.01641 -0.03055 0.00313 1.08813 20 1PZ 0.00242 0.03544 0.02446 0.04788 1.07117 21 9 H 1S 0.04885 0.55217 0.24753 0.30612 0.70762 22 10 H 1S 0.00059 0.55289 0.07142 -0.80684 -0.10564 23 11 C 1S 0.00532 -0.00427 0.00869 -0.00409 -0.01256 24 1PX -0.02227 0.03244 0.00874 0.00739 0.01813 25 1PY -0.00132 -0.00097 0.02249 0.01012 -0.01458 26 1PZ 0.01237 -0.01397 -0.00305 -0.00281 -0.00978 27 12 H 1S 0.00105 0.00882 0.03344 0.01336 -0.01843 28 13 H 1S 0.00611 0.00896 0.03441 0.01411 -0.02080 29 14 C 1S -0.00850 0.01367 0.10892 0.04801 -0.06663 30 1PX 0.05389 -0.13442 -0.40004 -0.14834 0.22204 31 1PY 0.00725 -0.01916 -0.08505 -0.01692 0.04950 32 1PZ -0.01926 0.04798 0.17384 0.05764 -0.09429 33 15 H 1S 0.00585 -0.00044 0.02491 0.00035 -0.01254 34 16 H 1S 0.00253 0.00667 0.01391 0.00270 -0.01081 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86533 23 11 C 1S -0.00851 0.00902 1.11901 24 1PX 0.05379 0.00540 0.01122 1.02286 25 1PY -0.00743 -0.01366 0.05836 0.00966 1.02273 26 1PZ -0.01922 -0.00214 -0.00607 0.03900 -0.00824 27 12 H 1S 0.00253 -0.00233 0.55445 -0.14353 0.39690 28 13 H 1S 0.00585 -0.00197 0.55472 0.38445 0.39781 29 14 C 1S 0.00532 -0.00497 0.30557 -0.07472 -0.49423 30 1PX -0.02226 0.00255 -0.07316 0.66181 -0.05396 31 1PY 0.00139 -0.00107 0.49443 0.04956 -0.64641 32 1PZ 0.01237 -0.00024 0.03037 -0.22474 0.02033 33 15 H 1S 0.00611 0.00682 -0.00971 0.01902 0.01499 34 16 H 1S 0.00104 0.00620 -0.00745 0.01683 0.01201 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S -0.69506 0.85613 28 13 H 1S 0.59532 -0.01060 0.86255 29 14 C 1S 0.03013 -0.00745 -0.00970 1.11902 30 1PX -0.22472 0.01684 0.01899 0.01103 1.02283 31 1PY -0.01985 -0.01205 -0.01503 -0.05840 -0.00965 32 1PZ 0.19350 0.00264 -0.01896 -0.00609 0.03902 33 15 H 1S -0.01894 0.07691 -0.02605 0.55476 0.38301 34 16 H 1S 0.00267 -0.02616 0.07692 0.55447 -0.14519 31 32 33 34 31 1PY 1.02279 32 1PZ 0.00807 1.11573 33 15 H 1S -0.39938 0.59517 0.86255 34 16 H 1S -0.39619 -0.69512 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10058 2 1PX 0.00000 1.00947 3 1PY 0.00000 0.00000 0.99318 4 1PZ 0.00000 0.00000 0.00000 1.05072 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10057 7 1PX 0.00000 1.00964 8 1PY 0.00000 0.00000 0.99297 9 1PZ 0.00000 0.00000 0.00000 1.05066 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 11 5 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85079 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98525 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07117 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.00000 0.86533 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02273 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.85613 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11902 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02283 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02279 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.10058 2 1PX 1.00947 3 1PY 0.99318 4 1PZ 1.05072 5 2 H 1S 0.86249 6 3 C 1S 1.10057 7 1PX 1.00964 8 1PY 0.99297 9 1PZ 1.05066 10 4 H 1S 0.86250 11 5 C 1S 1.12398 12 1PX 0.98515 13 1PY 1.08814 14 1PZ 1.07115 15 6 H 1S 0.86534 16 7 H 1S 0.85079 17 8 C 1S 1.12398 18 1PX 0.98525 19 1PY 1.08813 20 1PZ 1.07117 21 9 H 1S 0.85079 22 10 H 1S 0.86533 23 11 C 1S 1.11901 24 1PX 1.02286 25 1PY 1.02273 26 1PZ 1.11571 27 12 H 1S 0.85613 28 13 H 1S 0.86255 29 14 C 1S 1.11902 30 1PX 1.02283 31 1PY 1.02279 32 1PZ 1.11573 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153953 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862492 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153833 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268409 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865340 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850790 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268528 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850786 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865329 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280306 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856134 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862549 0.000000 0.000000 0.000000 14 C 0.000000 4.280371 0.000000 0.000000 15 H 0.000000 0.000000 0.862546 0.000000 16 H 0.000000 0.000000 0.000000 0.856136 Mulliken charges: 1 1 C -0.153953 2 H 0.137508 3 C -0.153833 4 H 0.137501 5 C -0.268409 6 H 0.134660 7 H 0.149210 8 C -0.268528 9 H 0.149214 10 H 0.134671 11 C -0.280306 12 H 0.143866 13 H 0.137451 14 C -0.280371 15 H 0.137454 16 H 0.143864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016445 3 C -0.016332 5 C 0.015461 8 C 0.015357 11 C 0.001011 14 C 0.000947 APT charges: 1 1 C -0.194540 2 H 0.154306 3 C -0.194174 4 H 0.154258 5 C -0.219662 6 H 0.154958 7 H 0.122218 8 C -0.219922 9 H 0.122246 10 H 0.154933 11 C -0.303765 12 H 0.135731 13 H 0.150698 14 C -0.303784 15 H 0.150708 16 H 0.135717 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040234 3 C -0.039915 5 C 0.057514 8 C 0.057256 11 C -0.017337 14 C -0.017359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0004 Z= 0.1479 Tot= 0.5517 N-N= 1.440469010851D+02 E-N=-2.461437596838D+02 KE=-2.102702994671D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075207 2 O -0.952664 -0.971426 3 O -0.926217 -0.941260 4 O -0.805958 -0.818320 5 O -0.751852 -0.777571 6 O -0.656491 -0.680201 7 O -0.619266 -0.613092 8 O -0.588267 -0.586495 9 O -0.530480 -0.499584 10 O -0.512341 -0.489804 11 O -0.501751 -0.505151 12 O -0.462277 -0.453812 13 O -0.461061 -0.480601 14 O -0.440223 -0.447708 15 O -0.429254 -0.457704 16 O -0.327551 -0.360852 17 O -0.325333 -0.354729 18 V 0.017318 -0.260069 19 V 0.030663 -0.254562 20 V 0.098254 -0.218327 21 V 0.184938 -0.168043 22 V 0.193657 -0.188135 23 V 0.209693 -0.151711 24 V 0.210099 -0.237057 25 V 0.216291 -0.211597 26 V 0.218223 -0.178898 27 V 0.224913 -0.243692 28 V 0.229008 -0.244547 29 V 0.234949 -0.245866 30 V 0.238249 -0.189030 31 V 0.239725 -0.207087 32 V 0.244455 -0.201746 33 V 0.244613 -0.228603 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102702994671D+01 Exact polarizability: 62.759 0.008 67.155 6.719 -0.015 33.557 Approx polarizability: 52.476 0.010 60.149 7.647 -0.015 24.970 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 --- -948.4200 -2.9427 -1.6815 -0.1129 -0.0060 1.7183 Low frequencies --- 5.7251 145.1295 200.6205 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5148921 4.8991816 3.6318440 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 -- -948.4200 145.1294 200.6205 Red. masses -- 6.8319 2.0454 4.7259 Frc consts -- 3.6207 0.0254 0.1121 IR Inten -- 15.7366 0.5775 2.1960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 2 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 3 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 4 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 5 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 6 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 7 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 8 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.14 0.10 9 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 10 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 11 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.01 0.21 0.09 12 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.30 0.17 0.30 0.09 13 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 14 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 15 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 16 1 0.19 0.05 -0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 4 5 6 A A A Frequencies -- 272.3226 355.0727 406.8912 Red. masses -- 2.6567 2.7482 2.0296 Frc consts -- 0.1161 0.2041 0.1980 IR Inten -- 0.4120 0.6350 1.2543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 2 1 -0.33 -0.04 0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 3 6 -0.14 0.00 0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 4 1 -0.33 0.04 0.21 0.19 0.10 -0.10 0.39 0.01 -0.36 5 6 0.03 0.07 -0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 6 1 0.03 0.06 -0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 7 1 0.13 0.22 -0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 8 6 0.03 -0.07 -0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 9 1 0.12 -0.22 -0.14 -0.02 -0.47 0.07 -0.29 0.02 0.13 10 1 0.03 -0.06 -0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 11 6 0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 12 1 0.20 0.00 0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 13 1 0.03 -0.01 0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 14 6 0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 15 1 0.03 0.01 0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 16 1 0.20 0.00 0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 7 8 9 A A A Frequencies -- 467.5296 592.4273 662.0088 Red. masses -- 3.6319 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5609 3.2303 5.9860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 2 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 3 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 4 1 0.25 0.07 -0.22 0.22 0.04 0.08 0.03 0.00 -0.01 5 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 6 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 7 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 8 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 9 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 10 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 11 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 13 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 14 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 16 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 712.9461 796.8107 863.1700 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4577 0.4528 IR Inten -- 23.7907 0.0025 9.0550 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.03 -0.07 0.02 0.03 0.01 0.00 0.00 2 1 -0.28 0.03 0.24 0.05 0.01 -0.06 -0.03 0.00 0.03 3 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 0.01 0.00 0.00 4 1 -0.28 -0.02 0.24 -0.05 0.01 0.06 -0.03 0.00 0.03 5 6 0.01 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 6 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 7 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 -0.02 -0.01 0.01 8 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 9 1 0.29 0.16 -0.18 0.36 0.14 -0.20 -0.02 0.01 0.01 10 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 11 6 -0.03 0.00 0.02 0.02 0.01 -0.01 0.01 0.00 0.03 12 1 0.01 0.02 0.02 0.03 -0.02 -0.03 0.04 -0.42 -0.26 13 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 -0.21 0.42 -0.16 14 6 -0.03 0.00 0.02 -0.02 0.01 0.01 0.01 0.00 0.03 15 1 -0.04 0.01 0.04 -0.06 0.02 0.04 -0.22 -0.42 -0.16 16 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 0.05 0.42 -0.26 13 14 15 A A A Frequencies -- 898.0167 924.2211 927.0898 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8743 26.7849 0.8786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 2 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 0.02 0.03 3 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 4 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 5 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 6 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 7 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.05 -0.01 0.02 8 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 10 1 0.32 0.02 0.06 0.45 0.03 -0.02 -0.01 0.00 -0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 12 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 13 1 -0.21 0.03 0.10 -0.07 -0.02 0.04 -0.45 0.02 0.25 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 15 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 16 1 -0.23 0.01 0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 16 17 18 A A A Frequencies -- 954.6996 973.5422 1035.6221 Red. masses -- 1.3241 1.4214 1.1319 Frc consts -- 0.7110 0.7937 0.7152 IR Inten -- 5.4555 2.0738 0.7618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 2 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 3 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 4 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 5 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 6 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 7 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 8 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 9 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 10 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.07 0.27 11 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.20 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 13 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 14 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 16 1 0.21 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 19 20 21 A A A Frequencies -- 1047.8405 1092.2835 1092.7124 Red. masses -- 1.4825 1.2202 1.3233 Frc consts -- 0.9590 0.8577 0.9310 IR Inten -- 10.1547 104.6626 8.8816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.07 -0.01 0.02 -0.02 -0.01 0.01 0.01 2 1 -0.04 0.20 0.06 0.00 0.07 0.01 0.00 0.06 0.03 3 6 0.01 0.06 0.07 0.00 -0.01 -0.03 0.01 0.02 0.00 4 1 0.04 0.20 -0.06 0.00 -0.04 -0.01 0.00 0.09 -0.04 5 6 -0.01 -0.10 0.04 -0.04 0.01 0.04 0.07 -0.04 -0.05 6 1 -0.39 -0.05 -0.28 0.17 -0.03 -0.12 -0.38 0.04 0.13 7 1 0.15 0.31 0.10 0.24 -0.02 -0.07 -0.40 0.15 0.17 8 6 0.01 -0.10 -0.04 -0.07 -0.03 0.06 -0.04 -0.03 0.02 9 1 -0.15 0.31 -0.10 0.40 0.08 -0.14 0.23 0.12 -0.11 10 1 0.39 -0.05 0.28 0.32 0.04 -0.17 0.24 0.02 -0.05 11 6 -0.03 0.00 0.01 -0.02 0.01 0.02 0.10 -0.01 -0.03 12 1 0.20 -0.04 -0.05 0.27 -0.08 -0.09 -0.43 0.03 0.09 13 1 0.13 -0.02 -0.08 0.23 -0.05 -0.12 -0.33 0.11 0.17 14 6 0.03 0.00 -0.01 -0.06 -0.01 0.03 -0.07 -0.01 0.01 15 1 -0.13 -0.01 0.08 0.36 0.09 -0.18 0.17 0.07 -0.09 16 1 -0.20 -0.04 0.05 0.44 0.08 -0.12 0.24 -0.01 -0.04 22 23 24 A A A Frequencies -- 1132.4332 1176.4170 1247.8390 Red. masses -- 1.4926 1.2992 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3247 3.2334 0.8776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 2 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 3 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 4 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 5 6 -0.01 0.00 0.00 0.04 0.04 0.02 -0.05 0.00 -0.05 6 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 7 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 8 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 9 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 10 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 13 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 16 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0666 1306.1363 1324.1688 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1887 0.3217 23.8698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 2 1 -0.19 -0.29 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 3 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 4 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 5 6 0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 7 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 8 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 10 1 0.16 -0.02 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 13 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.29 16 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2308 1388.6756 1443.9266 Red. masses -- 1.1035 2.1694 3.9005 Frc consts -- 1.1470 2.4648 4.7913 IR Inten -- 9.6798 15.5468 1.3746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 2 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 3 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 -0.05 0.21 -0.04 4 1 -0.05 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 5 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 -0.03 0.08 0.06 6 1 0.26 -0.01 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 7 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 8 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 9 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 10 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 11 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.25 -0.03 12 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.05 -0.12 13 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 14 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 15 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 16 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.06 -0.12 31 32 33 A A A Frequencies -- 1605.8162 1609.7162 2704.6789 Red. masses -- 8.9498 7.0485 1.0872 Frc consts -- 13.5973 10.7608 4.6859 IR Inten -- 1.6011 0.1673 0.7444 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.35 0.13 0.25 0.20 0.23 0.00 0.00 0.00 2 1 -0.01 0.02 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 3 6 0.14 -0.34 0.12 -0.25 0.21 -0.24 0.00 0.00 0.00 4 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 5 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 6 1 -0.05 -0.10 -0.04 0.02 -0.16 0.09 0.01 0.09 0.00 7 1 -0.12 0.14 -0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 8 6 -0.12 0.14 -0.13 0.20 -0.19 0.20 0.00 -0.01 -0.01 9 1 -0.11 -0.13 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 10 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 -0.01 0.08 0.00 11 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 1 -0.08 0.00 -0.19 0.00 -0.02 -0.01 0.06 -0.26 0.39 13 1 0.11 -0.01 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 14 6 -0.01 -0.39 0.00 0.01 0.02 -0.01 0.02 0.00 0.05 15 1 0.11 0.00 0.18 -0.06 -0.03 0.02 -0.24 0.27 -0.33 16 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.6968 2711.7440 2735.8046 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8809 IR Inten -- 26.4579 10.0043 86.9782 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 2 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 3 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 5 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 6 1 -0.05 -0.36 0.01 -0.05 -0.36 0.01 0.01 0.06 0.00 7 1 0.18 -0.17 0.53 0.16 -0.16 0.48 -0.01 0.01 -0.03 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.18 0.16 0.52 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 10 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 0.00 0.01 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 13 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 -0.03 0.04 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 16 1 0.00 -0.02 -0.02 -0.02 -0.07 -0.10 -0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0828 2758.4257 2762.5892 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.8441 90.6718 28.1428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 2 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.02 -0.02 0.03 3 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 4 1 -0.37 -0.32 -0.47 0.16 0.14 0.20 -0.01 -0.01 -0.01 5 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 6 1 -0.02 -0.16 0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 7 1 0.04 -0.03 0.11 -0.02 0.04 -0.07 0.10 -0.13 0.32 8 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 9 1 -0.04 -0.03 -0.11 -0.02 -0.03 -0.07 -0.10 -0.13 -0.32 10 1 0.02 -0.16 -0.01 -0.03 0.28 0.03 -0.06 0.50 0.05 11 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 12 1 0.01 -0.02 0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 13 1 -0.01 -0.01 -0.02 0.19 0.20 0.28 -0.11 -0.12 -0.16 14 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 15 1 0.01 -0.01 0.02 0.19 -0.19 0.28 0.11 -0.12 0.16 16 1 -0.01 -0.02 -0.04 -0.07 -0.21 -0.35 -0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7481 2771.6693 2774.1257 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8182 4.7523 4.7721 IR Inten -- 118.1782 24.7341 141.0360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.33 -0.29 0.42 -0.04 0.03 -0.04 -0.04 0.03 -0.05 3 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.34 0.29 0.42 -0.04 -0.03 -0.05 0.04 0.03 0.05 5 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 6 1 0.01 0.09 -0.01 0.06 0.51 -0.05 -0.03 -0.25 0.03 7 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.18 8 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 9 1 0.07 0.07 0.20 0.09 0.12 0.29 0.06 0.07 0.19 10 1 0.01 -0.10 -0.02 0.06 -0.51 -0.05 0.03 -0.27 -0.03 11 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 12 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 0.07 -0.22 0.37 13 1 -0.07 -0.07 -0.10 0.13 0.13 0.18 -0.21 -0.22 -0.31 14 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 15 1 -0.07 0.08 -0.11 0.12 -0.12 0.18 0.21 -0.22 0.31 16 1 0.03 0.10 0.17 -0.04 -0.11 -0.19 -0.07 -0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23828 466.81844 734.95637 X 0.99964 0.00074 0.02686 Y -0.00074 1.00000 -0.00005 Z -0.02686 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39925 3.86605 2.45558 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.5 (Joules/Mol) 81.09381 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.81 288.65 391.81 510.87 585.42 (Kelvin) 672.67 852.37 952.48 1025.77 1146.43 1241.91 1292.04 1329.75 1333.87 1373.60 1400.71 1490.03 1507.61 1571.55 1572.17 1629.32 1692.60 1795.36 1867.63 1879.24 1905.18 1911.03 1997.99 2077.49 2310.41 2316.02 3891.42 3897.21 3901.59 3936.21 3959.63 3968.75 3974.74 3976.41 3987.81 3991.34 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212628 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.507 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 11.932 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 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128920D-45 -45.889680 -105.664893 Total V=0 0.356802D+14 13.552427 31.205617 Vib (Bot) 0.328438D-58 -58.483547 -134.663342 Vib (Bot) 1 0.139909D+01 0.145847 0.335825 Vib (Bot) 2 0.993657D+00 -0.002763 -0.006363 Vib (Bot) 3 0.708836D+00 -0.149454 -0.344132 Vib (Bot) 4 0.517892D+00 -0.285761 -0.657989 Vib (Bot) 5 0.435824D+00 -0.360689 -0.830518 Vib (Bot) 6 0.361528D+00 -0.441859 -1.017417 Vib (Bot) 7 0.254008D+00 -0.595152 -1.370388 Vib (V=0) 0.908994D+01 0.958561 2.207168 Vib (V=0) 1 0.198575D+01 0.297925 0.685999 Vib (V=0) 2 0.161236D+01 0.207463 0.477702 Vib (V=0) 3 0.136744D+01 0.135908 0.312939 Vib (V=0) 4 0.121987D+01 0.086313 0.198744 Vib (V=0) 5 0.116328D+01 0.065685 0.151245 Vib (V=0) 6 0.111701D+01 0.048057 0.110656 Vib (V=0) 7 0.106082D+01 0.025642 0.059043 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134298D+06 5.128069 11.807816 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022723 -0.000005009 -0.000024273 2 1 -0.000001450 0.000000300 0.000000012 3 6 -0.000016148 0.000019027 -0.000007340 4 1 -0.000000408 -0.000000354 -0.000001106 5 6 0.000047948 -0.000010604 0.000010095 6 1 0.000006973 0.000000614 -0.000000516 7 1 0.000014141 0.000004633 -0.000007088 8 6 0.000013700 0.000003792 0.000004443 9 1 0.000004562 -0.000002753 -0.000002988 10 1 0.000008393 -0.000004323 -0.000001189 11 6 -0.000024530 -0.000050254 0.000009856 12 1 -0.000004411 -0.000001855 -0.000002117 13 1 -0.000015576 -0.000001668 0.000013566 14 6 0.000004964 0.000046813 0.000002861 15 1 -0.000005049 0.000000647 0.000002629 16 1 -0.000010387 0.000000994 0.000003155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050254 RMS 0.000015174 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041250 RMS 0.000007573 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 --- -0.09124 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01521 0.01629 0.01866 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02869 0.03190 Eigenvalues --- 0.03911 0.04279 0.04495 0.04597 0.05589 Eigenvalues --- 0.06031 0.06100 0.06876 0.08286 0.09888 Eigenvalues --- 0.10820 0.10937 0.12412 0.21574 0.22378 Eigenvalues --- 0.24866 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27825 0.39930 0.54360 Eigenvalues --- 0.55804 0.63926 Eigenvectors required to have negative eigenvalues: R13 R8 D11 D14 D9 1 -0.56901 -0.51752 0.21224 0.19262 -0.17153 A12 R2 D6 R17 R5 1 -0.16760 -0.15591 -0.15366 0.15363 0.13778 Angle between quadratic step and forces= 72.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017847 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R2 2.66670 -0.00002 0.00000 -0.00009 -0.00009 2.66661 R3 2.60744 -0.00004 0.00000 -0.00006 -0.00006 2.60738 R4 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R5 2.60733 -0.00002 0.00000 0.00005 0.00005 2.60738 R6 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R7 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R8 3.99555 0.00002 0.00000 0.00071 0.00071 3.99626 R9 4.40749 0.00001 0.00000 0.00090 0.00090 4.40838 R10 4.29853 0.00001 0.00000 0.00134 0.00134 4.29987 R11 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R12 2.04450 0.00000 0.00000 0.00003 0.00003 2.04454 R13 3.99702 0.00001 0.00000 -0.00076 -0.00076 3.99626 R14 4.40841 0.00001 0.00000 -0.00003 -0.00003 4.40839 R15 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 R16 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 R17 2.61116 -0.00004 0.00000 -0.00002 -0.00002 2.61114 R18 2.04616 0.00000 0.00000 0.00003 0.00003 2.04619 R19 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 A1 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A2 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09686 A3 2.10680 0.00000 0.00000 0.00004 0.00004 2.10684 A4 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A5 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A6 2.09691 0.00000 0.00000 -0.00005 -0.00005 2.09686 A7 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A8 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A9 1.74427 0.00000 0.00000 -0.00026 -0.00026 1.74401 A10 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A11 1.78124 0.00000 0.00000 0.00011 0.00011 1.78134 A12 1.42009 0.00001 0.00000 -0.00015 -0.00015 1.41994 A13 2.12524 0.00000 0.00000 -0.00004 -0.00004 2.12521 A14 2.11124 0.00000 0.00000 -0.00011 -0.00011 2.11113 A15 1.74395 0.00000 0.00000 0.00006 0.00006 1.74401 A16 1.97866 0.00000 0.00000 -0.00004 -0.00004 1.97862 A17 1.78125 0.00001 0.00000 0.00010 0.00010 1.78134 A18 1.57216 0.00000 0.00000 -0.00007 -0.00007 1.57209 A19 1.56385 0.00000 0.00000 0.00015 0.00015 1.56401 A20 1.91799 0.00000 0.00000 -0.00009 -0.00009 1.91790 A21 2.04313 0.00000 0.00000 -0.00017 -0.00017 2.04297 A22 1.72119 0.00000 0.00000 -0.00006 -0.00006 1.72113 A23 1.99333 0.00000 0.00000 -0.00008 -0.00008 1.99325 A24 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A25 2.11006 0.00000 0.00000 0.00007 0.00007 2.11013 A26 1.91778 0.00000 0.00000 0.00011 0.00011 1.91790 A27 1.56376 0.00000 0.00000 0.00025 0.00025 1.56401 A28 1.57185 0.00000 0.00000 0.00023 0.00023 1.57209 A29 1.72099 0.00000 0.00000 0.00014 0.00014 1.72113 A30 1.28216 0.00000 0.00000 0.00020 0.00020 1.28235 A31 2.04274 0.00000 0.00000 0.00023 0.00023 2.04296 A32 2.11021 0.00000 0.00000 -0.00008 -0.00008 2.11013 A33 2.10581 0.00000 0.00000 -0.00007 -0.00007 2.10574 A34 1.99334 0.00000 0.00000 -0.00009 -0.00009 1.99325 D1 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D2 2.96272 0.00000 0.00000 -0.00011 -0.00011 2.96261 D3 -2.96253 0.00000 0.00000 -0.00008 -0.00008 -2.96261 D4 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D5 0.01228 0.00000 0.00000 -0.00009 -0.00009 0.01219 D6 2.73958 0.00000 0.00000 -0.00005 -0.00005 2.73953 D7 -1.91868 0.00000 0.00000 -0.00003 -0.00003 -1.91871 D8 2.97169 0.00000 0.00000 -0.00010 -0.00010 2.97159 D9 -0.58419 0.00000 0.00000 -0.00006 -0.00006 -0.58425 D10 1.04073 0.00000 0.00000 -0.00004 -0.00004 1.04069 D11 0.58395 0.00000 0.00000 0.00030 0.00030 0.58425 D12 -2.97135 -0.00001 0.00000 -0.00025 -0.00025 -2.97159 D13 -1.04055 0.00000 0.00000 -0.00014 -0.00014 -1.04069 D14 -2.73983 0.00000 0.00000 0.00030 0.00030 -2.73953 D15 -0.01193 0.00000 0.00000 -0.00026 -0.00026 -0.01219 D16 1.91886 0.00000 0.00000 -0.00014 -0.00014 1.91871 D17 2.14242 -0.00001 0.00000 -0.00029 -0.00029 2.14214 D18 -1.38468 0.00000 0.00000 -0.00025 -0.00025 -1.38493 D19 1.23564 0.00000 0.00000 -0.00015 -0.00015 1.23549 D20 -3.05422 0.00000 0.00000 -0.00023 -0.00023 -3.05445 D21 -0.90871 0.00000 0.00000 -0.00011 -0.00011 -0.90882 D22 -0.94346 0.00000 0.00000 -0.00007 -0.00007 -0.94354 D23 1.04986 0.00000 0.00000 -0.00016 -0.00016 1.04971 D24 -3.08782 0.00000 0.00000 -0.00004 -0.00004 -3.08785 D25 2.15312 0.00000 0.00000 -0.00009 -0.00009 2.15304 D26 0.90890 -0.00001 0.00000 -0.00008 -0.00008 0.90882 D27 3.05448 0.00000 0.00000 -0.00003 -0.00003 3.05445 D28 -1.23537 0.00000 0.00000 -0.00013 -0.00013 -1.23549 D29 3.08799 0.00000 0.00000 -0.00014 -0.00014 3.08785 D30 -1.04961 0.00000 0.00000 -0.00010 -0.00010 -1.04971 D31 0.94373 0.00000 0.00000 -0.00019 -0.00019 0.94354 D32 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D33 -0.45685 0.00000 0.00000 0.00007 0.00007 -0.45678 D34 -1.78019 0.00000 0.00000 -0.00024 -0.00024 -1.78043 D35 1.78802 0.00000 0.00000 0.00045 0.00045 1.78847 D36 0.45678 0.00000 0.00000 0.00000 0.00000 0.45678 D37 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D38 -1.32330 0.00000 0.00000 -0.00035 -0.00035 -1.32365 D39 2.24491 0.00000 0.00000 0.00033 0.00033 2.24525 D40 -1.78873 0.00000 0.00000 0.00026 0.00026 -1.78847 D41 -2.24547 0.00000 0.00000 0.00022 0.00022 -2.24525 D42 2.71438 0.00000 0.00000 -0.00009 -0.00009 2.71429 D43 -0.00060 0.00000 0.00000 0.00060 0.00060 0.00000 D44 1.78015 0.00000 0.00000 0.00028 0.00028 1.78043 D45 1.32341 0.00000 0.00000 0.00024 0.00024 1.32365 D46 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D47 -2.71491 0.00001 0.00000 0.00062 0.00062 -2.71429 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-2.926891D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4112 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3798 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3797 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0856 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1144 -DE/DX = 0.0 ! ! R9 R(7,11) 2.3323 -DE/DX = 0.0 ! ! R10 R(7,13) 2.2747 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1151 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3328 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3421 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1428 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.711 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3406 -DE/DX = 0.0 ! ! A5 A(1,3,8) 120.7115 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.1439 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.9592 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.7633 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.9395 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.367 -DE/DX = 0.0 ! ! A11 A(6,5,11) 102.0574 -DE/DX = 0.0 ! ! A12 A(5,7,13) 81.3654 -DE/DX = 0.0 ! ! A13 A(3,8,9) 121.7676 -DE/DX = 0.0 ! ! A14 A(3,8,10) 120.965 -DE/DX = 0.0 ! ! A15 A(3,8,14) 99.9212 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3686 -DE/DX = 0.0 ! ! A17 A(10,8,14) 102.0579 -DE/DX = 0.0 ! ! A18 A(5,11,12) 90.0781 -DE/DX = 0.0 ! ! A19 A(5,11,13) 89.6022 -DE/DX = 0.0 ! ! A20 A(5,11,14) 109.8926 -DE/DX = 0.0 ! ! A21 A(7,11,12) 117.0629 -DE/DX = 0.0 ! ! A22 A(7,11,14) 98.6167 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2093 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6492 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.8976 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.881 -DE/DX = 0.0 ! ! A27 A(8,14,15) 89.5968 -DE/DX = 0.0 ! ! A28 A(8,14,16) 90.0605 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6056 -DE/DX = 0.0 ! ! A30 A(9,14,15) 73.4621 -DE/DX = 0.0 ! ! A31 A(9,14,16) 117.0402 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.906 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6541 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2099 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0053 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 169.7514 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.7405 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.0056 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.7037 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 156.9666 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) -109.9324 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 170.2654 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -33.4717 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) 59.6293 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 33.4576 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -170.2456 -DE/DX = 0.0 ! ! D13 D(1,3,8,14) -59.6194 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) -156.9806 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) -0.6838 -DE/DX = 0.0 ! ! D16 D(4,3,8,14) 109.9424 -DE/DX = 0.0 ! ! D17 D(1,5,7,13) 122.7519 -DE/DX = 0.0 ! ! D18 D(6,5,7,13) -79.3363 -DE/DX = 0.0 ! ! D19 D(1,5,11,12) 70.797 -DE/DX = 0.0 ! ! D20 D(1,5,11,13) -174.9937 -DE/DX = 0.0 ! ! D21 D(1,5,11,14) -52.0653 -DE/DX = 0.0 ! ! D22 D(6,5,11,12) -54.0565 -DE/DX = 0.0 ! ! D23 D(6,5,11,13) 60.1528 -DE/DX = 0.0 ! ! D24 D(6,5,11,14) -176.9188 -DE/DX = 0.0 ! ! D25 D(5,7,11,13) 123.3649 -DE/DX = 0.0 ! ! D26 D(3,8,14,11) 52.0761 -DE/DX = 0.0 ! ! D27 D(3,8,14,15) 175.0087 -DE/DX = 0.0 ! ! D28 D(3,8,14,16) -70.7812 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) 176.929 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) -60.1384 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) 54.0717 -DE/DX = 0.0 ! ! D32 D(5,11,14,8) -0.0066 -DE/DX = 0.0 ! ! D33 D(5,11,14,9) -26.1756 -DE/DX = 0.0 ! ! D34 D(5,11,14,15) -101.9974 -DE/DX = 0.0 ! ! D35 D(5,11,14,16) 102.4458 -DE/DX = 0.0 ! ! D36 D(7,11,14,8) 26.1716 -DE/DX = 0.0 ! ! D37 D(7,11,14,9) 0.0026 -DE/DX = 0.0 ! ! D38 D(7,11,14,15) -75.8192 -DE/DX = 0.0 ! ! D39 D(7,11,14,16) 128.624 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) -102.4868 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) -128.6558 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.5224 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0344 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) 101.9949 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) 75.8259 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0041 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5527 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C6H10|LEM215|23-Jan-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.2467032212,0.7294440585,0.296136829|H,1.81622 48374,1.258115718,1.0600143413|C,1.2734940028,-0.6814577327,0.29699483 33|H,1.862599395,-1.187177829,1.0615717727|C,0.3599095457,1.4169164209 ,-0.506866785|H,0.2249980857,2.4850428833,-0.3997821215|H,0.0600390743 ,1.0404732059,-1.4799182622|C,0.4135764901,-1.4030548749,-0.505198804| H,0.0995305972,-1.0394252793,-1.4786312674|H,0.3189992975,-2.475339828 6,-0.3966848394|C,-1.4688179298,0.6636178052,0.2406608803|H,-1.3239980 1,1.2194190228,1.1592133021|H,-1.9996534145,1.2091785951,-0.5294467852 |C,-1.4428819204,-0.7179067127,0.2417436934|H,-1.9527239479,-1.2843288 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M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:33:49 2018.