Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7300. 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 15-Mar-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\product start.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.95046 -0.10836 0. C -0.5553 -0.10836 0. C 0.14223 1.09939 0. C -0.55542 2.3079 -0.0012 C -1.95025 2.30782 -0.00168 C -2.64785 1.09962 -0.00068 H -2.26666 -0.65649 -0.86283 H -0.0058 -1.06087 0.00132 H 1.24191 1.09947 0.00063 H -0.23953 2.85624 0.86161 H -2.26615 2.85459 -0.86548 H -3.28003 1.10023 0.86259 H -3.28042 1.09903 -0.86367 H -2.26674 2.85636 0.86078 H -0.23894 2.85486 -0.86466 H -2.26666 -0.65552 0.86344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,8) 1.0997 estimate D2E/DX2 ! ! R7 R(3,4) 1.3954 estimate D2E/DX2 ! ! R8 R(3,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,5) 1.3948 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,15) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,14) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! R16 R(6,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.1881 estimate D2E/DX2 ! ! A3 A(2,1,16) 107.1881 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.1881 estimate D2E/DX2 ! ! A5 A(6,1,16) 107.1881 estimate D2E/DX2 ! ! A6 A(7,1,16) 107.5433 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A9 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A11 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A12 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A14 A(3,4,10) 107.1891 estimate D2E/DX2 ! ! A15 A(3,4,15) 107.1891 estimate D2E/DX2 ! ! A16 A(5,4,10) 107.1891 estimate D2E/DX2 ! ! A17 A(5,4,15) 107.1891 estimate D2E/DX2 ! ! A18 A(10,4,15) 107.5441 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A20 A(4,5,11) 107.1866 estimate D2E/DX2 ! ! A21 A(4,5,14) 107.1866 estimate D2E/DX2 ! ! A22 A(6,5,11) 107.1866 estimate D2E/DX2 ! ! A23 A(6,5,14) 107.1866 estimate D2E/DX2 ! ! A24 A(11,5,14) 107.5423 estimate D2E/DX2 ! ! A25 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A26 A(1,6,12) 107.1877 estimate D2E/DX2 ! ! A27 A(1,6,13) 107.1877 estimate D2E/DX2 ! ! A28 A(5,6,12) 107.1877 estimate D2E/DX2 ! ! A29 A(5,6,13) 107.1877 estimate D2E/DX2 ! ! A30 A(12,6,13) 107.5431 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 122.427 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -57.6521 estimate D2E/DX2 ! ! D5 D(16,1,2,3) -122.3623 estimate D2E/DX2 ! ! D6 D(16,1,2,8) 57.5586 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -122.3801 estimate D2E/DX2 ! ! D9 D(2,1,6,13) 122.4098 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -122.3797 estimate D2E/DX2 ! ! D11 D(7,1,6,12) 115.2253 estimate D2E/DX2 ! ! D12 D(7,1,6,13) 0.0152 estimate D2E/DX2 ! ! D13 D(16,1,6,5) 122.4095 estimate D2E/DX2 ! ! D14 D(16,1,6,12) 0.0146 estimate D2E/DX2 ! ! D15 D(16,1,6,13) -115.1955 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 122.4278 estimate D2E/DX2 ! ! D22 D(2,3,4,15) -122.3596 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -57.5909 estimate D2E/DX2 ! ! D25 D(9,3,4,15) 57.6217 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -122.3828 estimate D2E/DX2 ! ! D28 D(3,4,5,14) 122.409 estimate D2E/DX2 ! ! D29 D(10,4,5,6) -122.3806 estimate D2E/DX2 ! ! D30 D(10,4,5,11) 115.2235 estimate D2E/DX2 ! ! D31 D(10,4,5,14) 0.0153 estimate D2E/DX2 ! ! D32 D(15,4,5,6) 122.4068 estimate D2E/DX2 ! ! D33 D(15,4,5,11) 0.0109 estimate D2E/DX2 ! ! D34 D(15,4,5,14) -115.1973 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D36 D(4,5,6,12) 122.3573 estimate D2E/DX2 ! ! D37 D(4,5,6,13) -122.4326 estimate D2E/DX2 ! ! D38 D(11,5,6,1) 122.3583 estimate D2E/DX2 ! ! D39 D(11,5,6,12) -115.2467 estimate D2E/DX2 ! ! D40 D(11,5,6,13) -0.0366 estimate D2E/DX2 ! ! D41 D(14,5,6,1) -122.4335 estimate D2E/DX2 ! ! D42 D(14,5,6,12) -0.0386 estimate D2E/DX2 ! ! D43 D(14,5,6,13) 115.1715 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950464 -0.108359 0.000000 2 6 0 -0.555304 -0.108359 0.000000 3 6 0 0.142234 1.099392 0.000000 4 6 0 -0.555420 2.307901 -0.001199 5 6 0 -1.950245 2.307823 -0.001678 6 6 0 -2.647846 1.099617 -0.000682 7 1 0 -2.266659 -0.656495 -0.862826 8 1 0 -0.005796 -1.060872 0.001315 9 1 0 1.241914 1.099472 0.000634 10 1 0 -0.239534 2.856235 0.861613 11 1 0 -2.266148 2.854595 -0.865475 12 1 0 -3.280029 1.100233 0.862594 13 1 0 -3.280417 1.099034 -0.863673 14 1 0 -2.266741 2.856360 0.860782 15 1 0 -0.238941 2.854865 -0.864664 16 1 0 -2.266659 -0.655520 0.863444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.070000 1.993403 3.103284 3.529643 3.103042 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.529657 3.103370 1.993645 1.070000 1.993129 11 H 3.102869 3.529183 3.103238 1.993097 1.070000 12 H 1.993115 3.103045 3.529299 3.102917 1.993380 13 H 1.993115 3.103220 3.529939 3.103358 1.993380 14 H 3.103311 3.529805 3.103392 1.993097 1.070000 15 H 3.529540 3.102970 1.993645 1.070000 1.993129 16 H 1.070000 1.993403 3.102905 3.529562 3.103217 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 3.412938 2.453928 0.000000 9 H 3.889760 4.017346 2.494768 0.000000 10 H 3.103100 4.407062 4.017272 2.454015 0.000000 11 H 1.993366 3.511091 4.603411 4.017101 2.662706 12 H 1.070000 2.662721 4.016563 4.603362 3.511147 13 H 1.070000 2.027212 4.017032 4.604183 3.912971 14 H 1.993366 3.912924 4.603831 4.017109 2.027207 15 H 3.103254 4.054786 4.017122 2.454195 1.726278 16 H 1.993119 1.726270 2.453381 4.016780 4.054832 11 12 13 14 15 11 H 0.000000 12 H 2.663074 0.000000 13 H 2.027495 1.726267 0.000000 14 H 1.726259 2.027495 2.662607 0.000000 15 H 2.027207 3.912846 3.511911 2.662544 0.000000 16 H 3.912808 2.027212 2.662537 3.511881 4.406904 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 1.395002 0.058382 -0.000027 2 6 0 0.697617 1.266739 -0.000373 3 6 0 -0.697095 1.267175 0.000223 4 6 0 -1.395063 0.058846 -0.000034 5 6 0 -0.697778 -1.149181 -0.000167 6 6 0 0.697360 -1.149444 0.000232 7 1 0 2.027430 0.058055 -0.863123 8 1 0 1.247918 2.218795 0.000200 9 1 0 -1.246850 2.219574 0.000585 10 1 0 -2.027509 0.058807 0.863049 11 1 0 -1.013803 -1.696556 -0.863539 12 1 0 1.013197 -1.696829 0.863665 13 1 0 1.013692 -1.697486 -0.862602 14 1 0 -1.014298 -1.697033 0.862720 15 1 0 -2.027356 0.059086 -0.863229 16 1 0 2.027324 0.058488 0.863147 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1668752 5.0582149 2.7213260 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.636171362200 0.110326145522 -0.000051167780 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.318305216646 2.393789326657 -0.000704255001 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.317318248017 2.394612811806 0.000421711209 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.636286929426 0.111203529016 -0.000064089885 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.318609948388 -2.171638159962 -0.000316431893 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.317818530388 -2.172133962711 0.000439250977 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.831287292806 0.109708436204 -1.631066087367 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.358222990235 4.192914308577 0.000377973912 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.356204831357 4.194387928740 0.001105123192 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.831436348892 0.111129104078 1.630926400578 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -1.915809367581 -3.206026405799 -1.631851275934 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.914665701438 -3.206542818134 1.632089928014 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 1.915600517092 -3.207783700932 -1.630081677587 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -1.916744562921 -3.206926810129 1.630304462870 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.831147615638 0.111656358476 -1.631266071897 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 3.831086324394 0.110525456944 1.631111118456 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 150.9651736588 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=895192. 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) = 0.979157872932E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0045 ********************************************************************** 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 -- -1.17723 -1.03294 -0.98247 -0.80974 -0.79384 Alpha occ. eigenvalues -- -0.64993 -0.63621 -0.58242 -0.55192 -0.54398 Alpha occ. eigenvalues -- -0.49098 -0.48253 -0.48198 -0.41646 -0.41043 Alpha occ. eigenvalues -- -0.39018 -0.32380 Alpha virt. eigenvalues -- 0.05031 0.16096 0.16213 0.18871 0.19239 Alpha virt. eigenvalues -- 0.19672 0.19999 0.21257 0.22490 0.22785 Alpha virt. eigenvalues -- 0.22951 0.23877 0.24167 0.24667 0.25841 Alpha virt. eigenvalues -- 0.26026 0.26523 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17723 -1.03294 -0.98247 -0.80974 -0.79384 1 1 C 1S 0.35326 0.45981 0.15882 0.31665 0.07960 2 1PX -0.09784 0.01363 -0.02316 0.16537 0.01668 3 1PY -0.05061 -0.02681 0.21320 -0.04442 0.33429 4 1PZ 0.00001 0.00001 -0.00002 -0.00001 -0.00010 5 2 C 1S 0.23435 0.18674 0.45346 -0.28281 0.30736 6 1PX -0.02784 0.13937 -0.08618 0.23952 0.21347 7 1PY -0.11275 -0.09482 -0.01525 -0.17720 -0.00792 8 1PZ 0.00006 0.00004 0.00011 -0.00010 0.00002 9 3 C 1S 0.23420 -0.18631 0.45357 -0.28324 -0.30718 10 1PX 0.02788 0.13942 0.08608 -0.23931 0.21367 11 1PY -0.11270 0.09474 -0.01542 -0.17705 0.00808 12 1PZ -0.00004 0.00002 -0.00005 0.00003 -0.00003 13 4 C 1S 0.35306 -0.45974 0.15935 0.31661 -0.08011 14 1PX 0.09781 0.01361 0.02319 -0.16536 0.01676 15 1PY -0.05068 0.02711 0.21302 -0.04478 -0.33422 16 1PZ 0.00000 0.00000 0.00002 -0.00001 -0.00009 17 5 C 1S 0.43021 -0.24966 -0.31404 -0.14469 0.30760 18 1PX 0.06503 0.17638 -0.09659 -0.20655 -0.19124 19 1PY 0.07867 -0.08870 0.12511 0.16556 -0.04715 20 1PZ 0.00003 0.00001 -0.00002 -0.00003 -0.00009 21 6 C 1S 0.43027 0.24909 -0.31443 -0.14510 -0.30737 22 1PX -0.06496 0.17655 0.09637 0.20635 -0.19155 23 1PY 0.07874 0.08875 0.12497 0.16553 0.04689 24 1PZ -0.00004 0.00000 0.00001 0.00000 -0.00009 25 7 H 1S 0.13622 0.21229 0.06439 0.19540 0.04147 26 8 H 1S 0.05988 0.07815 0.17957 -0.14928 0.19556 27 9 H 1S 0.05982 -0.07796 0.17959 -0.14956 -0.19541 28 10 H 1S 0.13614 -0.21227 0.06465 0.19537 -0.04178 29 11 H 1S 0.17113 -0.11647 -0.15980 -0.07709 0.18237 30 12 H 1S 0.17116 0.11620 -0.15998 -0.07734 -0.18222 31 13 H 1S 0.17115 0.11622 -0.16001 -0.07734 -0.18221 32 14 H 1S 0.17112 -0.11648 -0.15982 -0.07711 0.18235 33 15 H 1S 0.13614 -0.21226 0.06467 0.19535 -0.04174 34 16 H 1S 0.13622 0.21230 0.06442 0.19536 0.04146 6 7 8 9 10 O O O O O Eigenvalues -- -0.64993 -0.63621 -0.58242 -0.55192 -0.54398 1 1 C 1S -0.00005 -0.00096 0.19660 0.00003 0.00458 2 1PX 0.00020 0.33364 0.20460 0.00011 0.00525 3 1PY 0.00016 0.01763 -0.05152 -0.00124 0.41112 4 1PZ 0.33344 -0.00023 0.00001 0.47419 0.00142 5 2 C 1S 0.00007 0.05018 -0.26459 -0.00015 -0.00475 6 1PX 0.00023 0.16364 -0.15063 -0.00116 0.34437 7 1PY 0.00031 0.32545 -0.18196 0.00067 -0.20598 8 1PZ 0.14707 -0.00006 0.00005 0.10684 0.00028 9 3 C 1S -0.00006 0.05025 0.26461 0.00007 -0.00460 10 1PX -0.00006 -0.16346 -0.15055 0.00104 -0.34458 11 1PY 0.00017 0.32547 0.18212 0.00071 -0.20566 12 1PZ 0.14702 0.00001 0.00023 -0.10668 -0.00029 13 4 C 1S 0.00006 -0.00092 -0.19658 -0.00007 0.00456 14 1PX -0.00028 -0.33354 0.20463 0.00010 -0.00515 15 1PY -0.00013 0.01775 0.05126 -0.00119 0.41115 16 1PZ 0.33334 -0.00022 0.00032 -0.47415 -0.00146 17 5 C 1S -0.00004 -0.00485 0.20659 0.00007 -0.00107 18 1PX -0.00022 -0.16008 -0.08849 -0.00116 0.35833 19 1PY -0.00017 -0.29513 -0.17598 0.00060 -0.20339 20 1PZ 0.44250 -0.00036 0.00010 -0.26773 -0.00082 21 6 C 1S 0.00004 -0.00482 -0.20659 -0.00006 -0.00109 22 1PX 0.00001 0.16000 -0.08832 0.00112 -0.35841 23 1PY -0.00016 -0.29523 0.17616 0.00073 -0.20322 24 1PZ 0.44253 -0.00031 -0.00007 0.26754 0.00085 25 7 H 1S -0.17460 0.13638 0.17437 -0.26922 0.00424 26 8 H 1S 0.00032 0.25759 -0.29402 -0.00005 -0.00665 27 9 H 1S 0.00011 0.25758 0.29409 0.00007 -0.00645 28 10 H 1S 0.17475 0.13613 -0.17420 -0.26934 0.00426 29 11 H 1S -0.23492 0.13605 0.17629 0.15361 -0.00129 30 12 H 1S 0.23512 0.13571 -0.17641 0.15339 -0.00133 31 13 H 1S -0.23480 0.13621 -0.17644 -0.15341 -0.00233 32 14 H 1S 0.23496 0.13580 0.17649 -0.15340 -0.00229 33 15 H 1S -0.17450 0.13633 -0.17452 0.26921 0.00601 34 16 H 1S 0.17474 0.13613 0.17436 0.26937 0.00599 11 12 13 14 15 O O O O O Eigenvalues -- -0.49098 -0.48253 -0.48198 -0.41646 -0.41043 1 1 C 1S 0.01321 -0.08462 0.00010 -0.02181 -0.01654 2 1PX -0.05028 0.48440 -0.00100 0.04347 -0.33951 3 1PY -0.14639 -0.02343 0.00036 0.38137 0.03174 4 1PZ 0.00067 0.00068 0.35825 -0.00008 -0.00024 5 2 C 1S -0.06253 -0.05813 0.00017 -0.01696 0.02756 6 1PX 0.27808 0.00463 -0.00046 0.00823 0.35160 7 1PY 0.29501 0.29439 -0.00111 -0.31733 -0.05874 8 1PZ 0.00061 0.00060 0.30575 0.00006 -0.00007 9 3 C 1S -0.06250 0.05819 -0.00001 0.01709 0.02749 10 1PX -0.27788 0.00477 0.00060 0.00680 -0.35168 11 1PY 0.29486 -0.29480 -0.00020 0.31703 -0.06010 12 1PZ 0.00079 0.00053 0.30572 0.00024 0.00021 13 4 C 1S 0.01336 0.08462 -0.00016 0.02173 -0.01660 14 1PX 0.05069 0.48437 -0.00106 0.04494 0.33936 15 1PY -0.14643 0.02352 0.00025 -0.38126 0.03342 16 1PZ 0.00065 0.00076 0.35836 -0.00002 0.00006 17 5 C 1S 0.08291 0.05359 -0.00028 -0.02095 0.00641 18 1PX 0.26447 -0.00221 -0.00044 -0.02869 -0.39226 19 1PY 0.33573 0.25031 -0.00113 0.36689 0.00478 20 1PZ -0.00065 -0.00058 -0.32693 -0.00014 -0.00030 21 6 C 1S 0.08290 -0.05365 -0.00005 0.02097 0.00633 22 1PX -0.26433 -0.00218 0.00067 -0.02692 0.39240 23 1PY 0.33549 -0.25062 -0.00018 -0.36688 0.00630 24 1PZ -0.00072 -0.00065 -0.32710 0.00012 0.00038 25 7 H 1S -0.01775 0.17847 -0.21353 0.01249 -0.17932 26 8 H 1S 0.26766 0.16496 -0.00072 -0.24860 0.13099 27 9 H 1S 0.26745 -0.16531 -0.00030 0.24916 0.12978 28 10 H 1S -0.01712 -0.17840 0.21361 -0.01332 -0.17938 29 11 H 1S -0.15133 -0.07242 0.20080 -0.16258 0.10080 30 12 H 1S -0.15200 0.07248 -0.20031 0.16321 0.10012 31 13 H 1S -0.15138 0.07339 0.20057 0.16324 0.09977 32 14 H 1S -0.15232 -0.07322 -0.19987 -0.16290 0.10056 33 15 H 1S -0.01790 -0.17924 -0.21282 -0.01338 -0.17941 34 16 H 1S -0.01699 0.17923 0.21274 0.01251 -0.17960 16 17 18 19 20 O O V V V Eigenvalues -- -0.39018 -0.32380 0.05031 0.16096 0.16213 1 1 C 1S 0.00003 -0.00001 -0.00007 -0.07885 -0.07366 2 1PX -0.00026 0.00004 0.00008 0.27295 0.10475 3 1PY 0.00011 -0.00008 -0.00011 0.03150 0.43284 4 1PZ 0.24417 -0.22126 0.03368 0.00003 -0.00009 5 2 C 1S -0.00004 -0.00022 0.00027 0.03561 -0.05860 6 1PX 0.00023 0.00004 0.00000 0.25106 -0.06157 7 1PY -0.00010 -0.00005 0.00009 -0.09308 0.22820 8 1PZ 0.07895 0.61856 -0.68711 0.00003 0.00000 9 3 C 1S 0.00000 0.00009 0.00005 -0.03644 -0.05819 10 1PX -0.00026 0.00033 0.00019 0.25196 0.05856 11 1PY 0.00008 -0.00020 -0.00019 0.09593 0.22700 12 1PZ -0.07889 0.61862 0.68712 -0.00012 0.00010 13 4 C 1S 0.00002 0.00001 0.00000 0.07802 -0.07462 14 1PX 0.00025 -0.00006 -0.00001 0.27173 -0.10804 15 1PY -0.00007 0.00006 -0.00002 -0.02602 0.43329 16 1PZ -0.24428 -0.22117 -0.03366 0.00000 0.00008 17 5 C 1S 0.00002 -0.00004 -0.00001 0.05873 0.08391 18 1PX -0.00024 0.00002 0.00005 0.50165 -0.09984 19 1PY 0.00006 -0.00009 -0.00004 -0.08426 0.37733 20 1PZ 0.44563 0.05673 0.00872 0.00010 0.00006 21 6 C 1S 0.00002 -0.00001 0.00001 -0.05767 0.08467 22 1PX 0.00022 -0.00006 0.00002 0.50290 0.09353 23 1PY -0.00011 0.00000 0.00003 0.08879 0.37625 24 1PZ -0.44557 0.05678 -0.00873 0.00010 -0.00009 25 7 H 1S -0.16298 0.17593 -0.11523 -0.16219 -0.02105 26 8 H 1S 0.00004 0.00008 -0.00015 -0.10721 -0.17161 27 9 H 1S 0.00016 -0.00009 0.00002 0.10505 -0.17285 28 10 H 1S -0.16306 -0.17581 -0.11514 0.16195 -0.02317 29 11 H 1S -0.30213 -0.04066 -0.00757 0.09684 0.15383 30 12 H 1S -0.30205 0.04069 -0.00759 -0.09491 0.15505 31 13 H 1S 0.30205 -0.04071 0.00755 -0.09494 0.15516 32 14 H 1S 0.30203 0.04066 0.00758 0.09688 0.15391 33 15 H 1S 0.16284 0.17592 0.11522 0.16190 -0.02312 34 16 H 1S 0.16275 -0.17593 0.11526 -0.16224 -0.02108 21 22 23 24 25 V V V V V Eigenvalues -- 0.18871 0.19239 0.19672 0.19999 0.21257 1 1 C 1S 0.01273 -0.16545 0.00014 -0.05836 0.00000 2 1PX 0.01889 0.44859 -0.00035 0.19156 -0.00006 3 1PY -0.46230 -0.12649 -0.00006 0.06644 0.00004 4 1PZ 0.00012 0.00005 0.22732 0.00049 0.37683 5 2 C 1S 0.11158 0.20228 0.00033 -0.13886 0.00015 6 1PX 0.28093 0.12111 -0.00071 0.36323 -0.00004 7 1PY -0.24248 -0.30675 0.00001 0.02444 0.00010 8 1PZ 0.00000 0.00007 -0.02739 -0.00014 -0.08619 9 3 C 1S -0.11311 0.20177 -0.00023 0.13889 -0.00009 10 1PX 0.28202 -0.11911 -0.00079 0.36321 -0.00006 11 1PY 0.24442 -0.30500 -0.00003 -0.02463 -0.00010 12 1PZ -0.00004 -0.00009 -0.02733 -0.00023 0.08616 13 4 C 1S -0.01146 -0.16572 -0.00014 0.05847 0.00000 14 1PX 0.02217 -0.44848 -0.00045 0.19152 0.00000 15 1PY 0.46320 -0.12318 0.00000 -0.06656 0.00005 16 1PZ 0.00007 -0.00010 0.22718 0.00040 -0.37670 17 5 C 1S 0.06952 0.10700 0.00041 -0.19582 0.00001 18 1PX -0.17807 -0.04107 0.00060 -0.33858 0.00010 19 1PY 0.29688 0.18238 0.00045 -0.30441 0.00008 20 1PZ 0.00010 0.00001 0.36231 0.00055 -0.24657 21 6 C 1S -0.07029 0.10645 -0.00037 0.19585 -0.00002 22 1PX -0.17848 0.04008 0.00061 -0.33847 -0.00007 23 1PY -0.29814 0.18015 -0.00043 0.30443 0.00003 24 1PZ 0.00013 -0.00009 0.36237 0.00055 0.24632 25 7 H 1S -0.02410 -0.17072 0.21076 -0.08193 0.31667 26 8 H 1S -0.02398 0.05257 0.00011 -0.10162 -0.00014 27 9 H 1S 0.02384 0.05259 -0.00020 0.10157 0.00009 28 10 H 1S 0.02521 -0.17032 -0.21070 0.08193 0.31653 29 11 H 1S 0.06007 0.00993 0.33758 -0.13008 -0.21156 30 12 H 1S -0.06013 0.00949 -0.33767 0.12997 -0.21137 31 13 H 1S -0.05998 0.00942 0.33711 0.13135 0.21133 32 14 H 1S 0.05992 0.00998 -0.33711 -0.13139 0.21157 33 15 H 1S 0.02517 -0.17039 0.21033 0.08261 -0.31657 34 16 H 1S -0.02408 -0.17067 -0.21050 -0.08280 -0.31660 26 27 28 29 30 V V V V V Eigenvalues -- 0.22490 0.22785 0.22951 0.23877 0.24167 1 1 C 1S -0.12046 -0.00061 -0.13005 0.02553 0.00012 2 1PX -0.04719 0.00038 0.11663 0.28304 0.00016 3 1PY 0.05270 -0.00021 -0.08641 -0.04300 0.00016 4 1PZ -0.00062 0.39982 -0.00146 -0.00013 0.26902 5 2 C 1S -0.24333 0.00150 0.50170 0.10808 -0.00015 6 1PX -0.18173 -0.00086 -0.17297 -0.31463 -0.00031 7 1PY -0.25275 0.00001 0.11886 -0.34540 -0.00029 8 1PZ -0.00010 -0.03880 0.00049 0.00003 -0.05311 9 3 C 1S -0.24429 -0.00216 -0.50128 -0.10811 -0.00012 10 1PX 0.18120 -0.00038 -0.17330 -0.31438 -0.00007 11 1PY -0.25299 -0.00073 -0.11846 0.34564 0.00016 12 1PZ -0.00003 -0.03877 0.00019 0.00020 0.05311 13 4 C 1S -0.12009 0.00028 0.13049 -0.02532 -0.00005 14 1PX 0.04752 0.00049 0.11619 0.28292 0.00018 15 1PY 0.05274 0.00034 0.08630 0.04299 0.00016 16 1PZ -0.00046 0.39989 -0.00140 0.00013 -0.26923 17 5 C 1S -0.14423 -0.00035 -0.02975 -0.00687 0.00004 18 1PX 0.05491 -0.00014 -0.06595 -0.08892 -0.00019 19 1PY 0.14164 -0.00009 -0.10684 -0.13272 -0.00011 20 1PZ 0.00032 -0.25029 0.00098 -0.00031 0.41114 21 6 C 1S -0.14414 -0.00011 0.03027 0.00699 0.00001 22 1PX -0.05501 -0.00033 -0.06571 -0.08883 0.00008 23 1PY 0.14209 0.00047 0.10651 0.13267 -0.00005 24 1PZ 0.00046 -0.25061 0.00070 0.00029 -0.41105 25 7 H 1S 0.09784 0.31444 0.02778 -0.15878 0.19326 26 8 H 1S 0.45180 -0.00072 -0.38059 0.31277 0.00046 27 9 H 1S 0.45246 0.00198 0.37997 -0.31277 -0.00009 28 10 H 1S 0.09862 -0.31425 -0.02834 0.15839 0.19368 29 11 H 1S 0.16822 -0.19769 -0.04149 -0.08326 0.30071 30 12 H 1S 0.16776 0.19845 0.04119 0.08270 0.30074 31 13 H 1S 0.16862 -0.19763 0.04236 0.08323 -0.30063 32 14 H 1S 0.16781 0.19788 -0.04308 -0.08287 -0.30080 33 15 H 1S 0.09787 0.31438 -0.03055 0.15855 -0.19347 34 16 H 1S 0.09880 -0.31404 0.03008 -0.15854 -0.19357 31 32 33 34 V V V V Eigenvalues -- 0.24667 0.25841 0.26026 0.26523 1 1 C 1S 0.25600 -0.31615 0.36935 0.32960 2 1PX 0.11193 -0.12603 0.07847 -0.01664 3 1PY 0.20643 -0.07857 -0.09836 -0.06397 4 1PZ -0.00009 0.00008 0.00001 -0.00004 5 2 C 1S -0.21933 -0.00350 -0.02177 -0.02673 6 1PX -0.19121 0.09419 -0.02429 0.00539 7 1PY -0.00599 -0.18309 0.08693 0.18612 8 1PZ -0.00013 -0.00004 -0.00002 0.00001 9 3 C 1S -0.21877 0.00374 -0.02166 0.02656 10 1PX 0.19138 0.09412 0.02421 0.00542 11 1PY -0.00605 0.18311 0.08660 -0.18608 12 1PZ 0.00002 0.00001 0.00004 -0.00005 13 4 C 1S 0.25619 0.31638 0.36897 -0.32947 14 1PX -0.11227 -0.12615 -0.07847 -0.01659 15 1PY 0.20625 0.07832 -0.09851 0.06411 16 1PZ 0.00011 0.00000 -0.00004 0.00002 17 5 C 1S 0.23929 0.29028 -0.30292 0.40663 18 1PX -0.12426 0.11277 0.19102 0.00555 19 1PY -0.12098 -0.20929 0.00599 0.01046 20 1PZ -0.00021 0.00000 0.00006 -0.00004 21 6 C 1S 0.23928 -0.29069 -0.30263 -0.40654 22 1PX 0.12442 0.11258 -0.19107 0.00560 23 1PY -0.12102 0.20931 0.00581 -0.01053 24 1PZ 0.00020 -0.00005 -0.00004 0.00000 25 7 H 1S -0.19591 0.21882 -0.24583 -0.18198 26 8 H 1S 0.22211 0.08005 -0.02725 -0.09474 27 9 H 1S 0.22181 -0.08028 -0.02718 0.09487 28 10 H 1S -0.19627 -0.21900 -0.24560 0.18190 29 11 H 1S -0.20153 -0.21477 0.21178 -0.23567 30 12 H 1S -0.20157 0.21509 0.21153 0.23557 31 13 H 1S -0.20140 0.21507 0.21154 0.23556 32 14 H 1S -0.20133 -0.21478 0.21177 -0.23562 33 15 H 1S -0.19615 -0.21900 -0.24563 0.18192 34 16 H 1S -0.19585 0.21873 -0.24578 -0.18191 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.02960 2 1PX 0.04932 1.09091 3 1PY -0.00172 -0.00561 1.00575 4 1PZ 0.00002 -0.00002 0.00006 1.14592 5 2 C 1S 0.25500 -0.29010 0.42522 -0.00016 1.10150 6 1PX 0.20498 -0.11076 0.33146 -0.00011 0.03324 7 1PY -0.38548 0.36970 -0.46464 0.00016 0.06059 8 1PZ 0.00004 -0.00002 0.00003 0.18329 -0.00015 9 3 C 1S 0.00069 0.01139 0.00055 -0.00002 0.28997 10 1PX -0.00114 0.02000 -0.01906 -0.00003 0.49102 11 1PY 0.00671 0.00974 0.00997 0.00002 -0.00474 12 1PZ 0.00002 -0.00006 0.00004 -0.09637 -0.00048 13 4 C 1S -0.02659 0.02583 0.00679 0.00000 0.00069 14 1PX -0.02583 0.02477 0.00636 0.00000 -0.01139 15 1PY 0.00679 -0.00637 -0.03847 0.00001 0.00055 16 1PZ -0.00001 0.00001 -0.00001 0.00797 0.00004 17 5 C 1S 0.00700 0.00466 -0.01025 0.00001 -0.03083 18 1PX 0.00660 0.01771 0.00726 0.00000 -0.01808 19 1PY -0.00905 -0.00411 0.01452 0.00000 -0.02324 20 1PZ 0.00001 0.00000 -0.00001 -0.00056 -0.00002 21 6 C 1S 0.22127 -0.27164 -0.36874 0.00007 0.00702 22 1PX 0.19051 -0.10255 -0.30629 0.00007 0.01047 23 1PY 0.42429 -0.40223 -0.50437 0.00011 -0.00236 24 1PZ -0.00011 0.00010 0.00014 0.07176 0.00000 25 7 H 1S 0.48526 0.50250 -0.00164 -0.68195 0.00895 26 8 H 1S -0.02269 0.01310 -0.02315 0.00001 0.56927 27 9 H 1S 0.03677 -0.03947 0.05854 -0.00002 -0.01897 28 10 H 1S 0.00613 -0.00341 -0.00118 0.01209 0.02649 29 11 H 1S 0.02438 -0.02359 -0.03515 0.00293 0.00632 30 12 H 1S 0.00255 -0.00382 -0.01343 -0.00695 0.02773 31 13 H 1S 0.00255 -0.00382 -0.01343 0.00696 0.02773 32 14 H 1S 0.02442 -0.02363 -0.03520 -0.00292 0.00632 33 15 H 1S 0.00614 -0.00343 -0.00117 -0.01210 0.02637 34 16 H 1S 0.48529 0.50238 -0.00126 0.68201 0.00894 6 7 8 9 10 6 1PX 0.99933 7 1PY 0.03394 1.02540 8 1PZ 0.00003 0.00000 1.03074 9 3 C 1S -0.49103 -0.00445 0.00026 1.10157 10 1PX -0.64811 0.01227 0.00056 -0.03325 0.99928 11 1PY -0.01180 0.10710 -0.00022 0.06060 -0.03393 12 1PZ 0.00040 -0.00014 0.96024 0.00011 0.00008 13 4 C 1S 0.00115 0.00671 0.00000 0.25493 -0.20514 14 1PX 0.01999 -0.00975 -0.00004 0.29021 -0.11111 15 1PY 0.01907 0.00996 0.00000 0.42508 -0.33167 16 1PZ -0.00002 0.00002 -0.09631 0.00009 -0.00005 17 5 C 1S 0.00881 0.02144 -0.00003 0.00701 -0.00923 18 1PX -0.02658 0.03048 0.00002 -0.01047 0.01385 19 1PY 0.02328 0.00513 -0.00006 -0.00238 0.00889 20 1PZ 0.00000 0.00001 0.01358 0.00000 0.00000 21 6 C 1S 0.00924 -0.00260 0.00000 -0.03083 -0.00880 22 1PX 0.01386 0.00581 -0.00002 0.01807 -0.02661 23 1PY -0.00887 0.01212 0.00000 -0.02326 -0.02328 24 1PZ 0.00000 0.00000 -0.01279 0.00001 0.00001 25 7 H 1S 0.01339 -0.01152 -0.04731 0.02647 0.03933 26 8 H 1S 0.40619 0.69086 0.00026 -0.01896 -0.02273 27 9 H 1S 0.02274 0.00231 -0.00003 0.56933 -0.40582 28 10 H 1S -0.03928 0.00297 -0.11903 0.00892 -0.01337 29 11 H 1S -0.00041 -0.00316 -0.01180 0.02773 -0.02127 30 12 H 1S 0.02125 -0.03388 -0.01803 0.00632 0.00041 31 13 H 1S 0.02126 -0.03390 0.01801 0.00632 0.00040 32 14 H 1S -0.00040 -0.00317 0.01180 0.02774 -0.02128 33 15 H 1S -0.03921 0.00293 0.11913 0.00894 -0.01337 34 16 H 1S 0.01337 -0.01151 0.04734 0.02642 0.03921 11 12 13 14 15 11 1PY 1.02539 12 1PZ 0.00000 1.03075 13 4 C 1S -0.38533 -0.00007 1.02964 14 1PX -0.36981 -0.00004 -0.04932 1.09087 15 1PY -0.46443 -0.00012 -0.00168 0.00557 1.00571 16 1PZ -0.00015 0.18320 -0.00001 -0.00001 -0.00002 17 5 C 1S -0.00260 -0.00001 0.22129 0.27154 -0.36882 18 1PX -0.00580 -0.00002 -0.19038 -0.10232 0.30615 19 1PY 0.01212 0.00001 0.42438 0.40213 -0.50455 20 1PZ 0.00000 -0.01278 0.00006 0.00006 -0.00008 21 6 C 1S 0.02145 0.00000 0.00701 -0.00466 -0.01024 22 1PX -0.03048 -0.00001 -0.00661 0.01771 -0.00726 23 1PY 0.00516 -0.00002 -0.00905 0.00411 0.01452 24 1PZ -0.00002 0.01359 -0.00001 0.00000 0.00001 25 7 H 1S 0.00290 0.11910 0.00614 0.00342 -0.00118 26 8 H 1S 0.00232 0.00012 0.03677 0.03950 0.05854 27 9 H 1S 0.69103 0.00024 -0.02270 -0.01313 -0.02320 28 10 H 1S -0.01150 0.04729 0.48530 -0.50248 -0.00137 29 11 H 1S -0.03388 0.01801 0.00255 0.00381 -0.01344 30 12 H 1S -0.00317 0.01182 0.02438 0.02358 -0.03516 31 13 H 1S -0.00317 -0.01179 0.02442 0.02362 -0.03521 32 14 H 1S -0.03389 -0.01802 0.00255 0.00381 -0.01344 33 15 H 1S -0.01147 -0.04731 0.48531 -0.50235 -0.00114 34 16 H 1S 0.00296 -0.11918 0.00614 0.00342 -0.00118 16 17 18 19 20 16 1PZ 1.14591 17 5 C 1S -0.00003 1.02903 18 1PX 0.00004 -0.02532 1.02080 19 1PY -0.00006 -0.04575 0.03595 1.05757 20 1PZ 0.07177 -0.00002 -0.00002 -0.00001 1.15235 21 6 C 1S -0.00001 0.21811 0.45732 0.04603 0.00014 22 1PX 0.00001 -0.45731 -0.71532 -0.04318 -0.00024 23 1PY 0.00001 0.04619 0.04347 0.10389 0.00000 24 1PZ -0.00056 -0.00014 -0.00024 0.00000 0.07159 25 7 H 1S -0.01209 0.02389 0.04287 0.00212 0.00380 26 8 H 1S -0.00001 0.01342 0.00468 0.00790 0.00001 27 9 H 1S -0.00001 0.03755 -0.03095 0.06506 0.00001 28 10 H 1S 0.68196 0.00310 -0.01043 0.00996 -0.00587 29 11 H 1S 0.00695 0.48697 -0.25131 -0.43337 -0.69516 30 12 H 1S -0.00293 0.00291 0.01386 -0.00416 -0.00773 31 13 H 1S 0.00292 0.00290 0.01386 -0.00418 0.00772 32 14 H 1S -0.00695 0.48698 -0.25170 -0.43375 0.69477 33 15 H 1S -0.68204 0.00310 -0.01045 0.00996 0.00586 34 16 H 1S 0.01209 0.02391 0.04288 0.00213 -0.00378 21 22 23 24 25 21 6 C 1S 1.02903 22 1PX 0.02531 1.02077 23 1PY -0.04577 -0.03594 1.05758 24 1PZ 0.00002 -0.00002 0.00002 1.15235 25 7 H 1S 0.00311 0.01044 0.00997 0.00586 0.85449 26 8 H 1S 0.03757 0.03099 0.06508 -0.00002 -0.00540 27 9 H 1S 0.01342 -0.00468 0.00791 0.00000 -0.00440 28 10 H 1S 0.02389 -0.04286 0.00215 -0.00380 -0.01041 29 11 H 1S 0.00291 -0.01386 -0.00416 0.00773 -0.00277 30 12 H 1S 0.48698 0.25116 -0.43338 0.69520 0.03856 31 13 H 1S 0.48698 0.25155 -0.43391 -0.69472 -0.02835 32 14 H 1S 0.00290 -0.01386 -0.00417 -0.00772 0.00104 33 15 H 1S 0.02390 -0.04289 0.00214 0.00378 0.02090 34 16 H 1S 0.00310 0.01045 0.00996 -0.00586 0.03075 26 27 28 29 30 26 8 H 1S 0.86626 27 9 H 1S -0.01370 0.86624 28 10 H 1S -0.00442 -0.00541 0.85453 29 11 H 1S 0.00756 -0.00528 0.03857 0.86792 30 12 H 1S -0.00528 0.00755 -0.00277 0.04088 0.86792 31 13 H 1S -0.00528 0.00756 0.00104 -0.03029 0.02070 32 14 H 1S 0.00756 -0.00528 -0.02835 0.02070 -0.03028 33 15 H 1S -0.00437 -0.00540 0.03074 -0.02835 0.00105 34 16 H 1S -0.00543 -0.00439 0.02090 0.00105 -0.02834 31 32 33 34 31 13 H 1S 0.86793 32 14 H 1S 0.04080 0.86793 33 15 H 1S -0.00278 0.03854 0.85451 34 16 H 1S 0.03854 -0.00278 -0.01043 0.85449 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.02960 2 1PX 0.00000 1.09091 3 1PY 0.00000 0.00000 1.00575 4 1PZ 0.00000 0.00000 0.00000 1.14592 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10150 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99933 7 1PY 0.00000 1.02540 8 1PZ 0.00000 0.00000 1.03074 9 3 C 1S 0.00000 0.00000 0.00000 1.10157 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99928 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 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0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.02903 22 1PX 0.00000 1.02077 23 1PY 0.00000 0.00000 1.05758 24 1PZ 0.00000 0.00000 0.00000 1.15235 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85449 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86626 27 9 H 1S 0.00000 0.86624 28 10 H 1S 0.00000 0.00000 0.85453 29 11 H 1S 0.00000 0.00000 0.00000 0.86792 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86792 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86793 32 14 H 1S 0.00000 0.86793 33 15 H 1S 0.00000 0.00000 0.85451 34 16 H 1S 0.00000 0.00000 0.00000 0.85449 Gross orbital populations: 1 1 1 C 1S 1.02960 2 1PX 1.09091 3 1PY 1.00575 4 1PZ 1.14592 5 2 C 1S 1.10150 6 1PX 0.99933 7 1PY 1.02540 8 1PZ 1.03074 9 3 C 1S 1.10157 10 1PX 0.99928 11 1PY 1.02539 12 1PZ 1.03075 13 4 C 1S 1.02964 14 1PX 1.09087 15 1PY 1.00571 16 1PZ 1.14591 17 5 C 1S 1.02903 18 1PX 1.02080 19 1PY 1.05757 20 1PZ 1.15235 21 6 C 1S 1.02903 22 1PX 1.02077 23 1PY 1.05758 24 1PZ 1.15235 25 7 H 1S 0.85449 26 8 H 1S 0.86626 27 9 H 1S 0.86624 28 10 H 1S 0.85453 29 11 H 1S 0.86792 30 12 H 1S 0.86792 31 13 H 1S 0.86793 32 14 H 1S 0.86793 33 15 H 1S 0.85451 34 16 H 1S 0.85449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.272184 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156986 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156986 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.272137 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259754 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.259727 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854495 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866257 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866243 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854526 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867921 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867924 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867927 0.000000 0.000000 0.000000 14 H 0.000000 0.867925 0.000000 0.000000 15 H 0.000000 0.000000 0.854514 0.000000 16 H 0.000000 0.000000 0.000000 0.854495 Mulliken charges: 1 1 C -0.272184 2 C -0.156986 3 C -0.156986 4 C -0.272137 5 C -0.259754 6 C -0.259727 7 H 0.145505 8 H 0.133743 9 H 0.133757 10 H 0.145474 11 H 0.132079 12 H 0.132076 13 H 0.132073 14 H 0.132075 15 H 0.145486 16 H 0.145505 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018827 2 C -0.023243 3 C -0.023229 4 C 0.018824 5 C 0.004400 6 C 0.004421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.5878 Z= 0.0007 Tot= 0.5878 N-N= 1.509651736588D+02 E-N=-2.586149546335D+02 KE=-2.160550727420D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177228 -1.199045 2 O -1.032940 -1.050143 3 O -0.982475 -0.995378 4 O -0.809739 -0.804958 5 O -0.793838 -0.788395 6 O -0.649925 -0.649578 7 O -0.636211 -0.624709 8 O -0.582417 -0.621611 9 O -0.551916 -0.564317 10 O -0.543979 -0.467376 11 O -0.490985 -0.483813 12 O -0.482531 -0.470031 13 O -0.481982 -0.496960 14 O -0.416456 -0.406164 15 O -0.410426 -0.395136 16 O -0.390181 -0.427527 17 O -0.323799 -0.357612 18 V 0.050312 -0.256278 19 V 0.160963 -0.180640 20 V 0.162128 -0.178965 21 V 0.188715 -0.135559 22 V 0.192392 -0.176781 23 V 0.196719 -0.250994 24 V 0.199988 -0.168157 25 V 0.212574 -0.230025 26 V 0.224898 -0.235671 27 V 0.227851 -0.213912 28 V 0.229514 -0.228450 29 V 0.238771 -0.172610 30 V 0.241672 -0.198717 31 V 0.246668 -0.210463 32 V 0.258406 -0.200858 33 V 0.260262 -0.217087 34 V 0.265233 -0.218302 Total kinetic energy from orbitals=-2.160550727420D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003207817 -0.102047409 0.000014390 2 6 0.131307949 0.046206675 0.000117384 3 6 0.025471492 -0.136558481 0.000044670 4 6 0.086928147 0.053574183 0.000003963 5 6 -0.052142349 0.090116657 -0.000117819 6 6 -0.104119336 0.000106418 0.000030067 7 1 -0.011017933 -0.027202091 -0.024949613 8 1 -0.003031215 0.004970874 -0.000042707 9 1 -0.005857221 0.000162597 -0.000005076 10 1 0.018031197 0.023133681 0.024940112 11 1 -0.014814992 0.025913324 -0.023992937 12 1 -0.029868024 -0.000114510 0.023966171 13 1 -0.029881545 -0.000145974 -0.023949683 14 1 -0.014833763 0.025963892 0.023926717 15 1 0.018049219 0.023093097 -0.024964905 16 1 -0.011013809 -0.027172932 0.024979264 ------------------------------------------------------------------- Cartesian Forces: Max 0.136558481 RMS 0.044034040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.160736211 RMS 0.036456223 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02156 Eigenvalues --- 0.03809 0.03971 0.04524 0.04808 0.06071 Eigenvalues --- 0.06263 0.06671 0.06749 0.09702 0.10238 Eigenvalues --- 0.10238 0.11022 0.11024 0.11608 0.13056 Eigenvalues --- 0.13443 0.16000 0.16000 0.22023 0.22117 Eigenvalues --- 0.22126 0.33718 0.33720 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42209 0.42276 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-1.87938066D-01 EMin= 2.15221252D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.05576861 RMS(Int)= 0.00033618 Iteration 2 RMS(Cart)= 0.00034457 RMS(Int)= 0.00019960 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.11016 0.00000 0.09033 0.09011 2.72658 R2 2.63584 0.16073 0.00000 0.13738 0.13759 2.77343 R3 2.02201 0.03731 0.00000 0.03653 0.03653 2.05854 R4 2.02201 0.03731 0.00000 0.03653 0.03653 2.05854 R5 2.63562 -0.03618 0.00000 -0.03502 -0.03546 2.60017 R6 2.07805 -0.00582 0.00000 -0.00608 -0.00608 2.07197 R7 2.63697 0.10987 0.00000 0.09014 0.08991 2.72688 R8 2.07809 -0.00586 0.00000 -0.00612 -0.00612 2.07198 R9 2.63584 0.16074 0.00000 0.13737 0.13758 2.77342 R10 2.02201 0.03729 0.00000 0.03651 0.03651 2.05852 R11 2.02201 0.03729 0.00000 0.03651 0.03651 2.05852 R12 2.63643 0.15787 0.00000 0.13740 0.13784 2.77426 R13 2.02201 0.03698 0.00000 0.03621 0.03621 2.05822 R14 2.02201 0.03698 0.00000 0.03621 0.03621 2.05822 R15 2.02201 0.03698 0.00000 0.03621 0.03621 2.05822 R16 2.02201 0.03698 0.00000 0.03621 0.03621 2.05822 A1 2.09437 -0.00865 0.00000 -0.01157 -0.01158 2.08279 A2 1.87078 0.00057 0.00000 -0.00002 0.00003 1.87081 A3 1.87078 0.00055 0.00000 -0.00005 0.00000 1.87079 A4 1.87078 0.00683 0.00000 0.01139 0.01139 1.88218 A5 1.87078 0.00684 0.00000 0.01139 0.01139 1.88218 A6 1.87699 -0.00653 0.00000 -0.01222 -0.01229 1.86470 A7 2.09455 0.03108 0.00000 0.02979 0.02907 2.12361 A8 2.09406 -0.01569 0.00000 -0.01513 -0.01477 2.07929 A9 2.09458 -0.01539 0.00000 -0.01466 -0.01430 2.08028 A10 2.09429 0.03114 0.00000 0.02984 0.02912 2.12342 A11 2.09462 -0.01540 0.00000 -0.01465 -0.01429 2.08032 A12 2.09427 -0.01574 0.00000 -0.01519 -0.01483 2.07945 A13 2.09429 -0.00859 0.00000 -0.01153 -0.01154 2.08275 A14 1.87080 0.00054 0.00000 -0.00006 -0.00001 1.87079 A15 1.87080 0.00053 0.00000 -0.00007 -0.00002 1.87079 A16 1.87080 0.00683 0.00000 0.01140 0.01140 1.88221 A17 1.87080 0.00682 0.00000 0.01139 0.01139 1.88219 A18 1.87700 -0.00653 0.00000 -0.01222 -0.01228 1.86472 A19 2.09448 -0.02249 0.00000 -0.01827 -0.01753 2.07694 A20 1.87076 0.00765 0.00000 0.00741 0.00724 1.87799 A21 1.87076 0.00767 0.00000 0.00743 0.00725 1.87801 A22 1.87076 0.00784 0.00000 0.00775 0.00756 1.87832 A23 1.87076 0.00783 0.00000 0.00774 0.00756 1.87832 A24 1.87697 -0.00818 0.00000 -0.01274 -0.01268 1.86429 A25 2.09440 -0.02250 0.00000 -0.01827 -0.01753 2.07686 A26 1.87078 0.00766 0.00000 0.00741 0.00724 1.87801 A27 1.87078 0.00768 0.00000 0.00743 0.00725 1.87803 A28 1.87078 0.00785 0.00000 0.00775 0.00757 1.87835 A29 1.87078 0.00783 0.00000 0.00774 0.00756 1.87833 A30 1.87698 -0.00818 0.00000 -0.01274 -0.01268 1.86430 D1 0.00056 -0.00002 0.00000 -0.00004 -0.00004 0.00053 D2 3.14078 0.00001 0.00000 0.00003 0.00003 3.14081 D3 2.13675 0.00349 0.00000 0.00705 0.00705 2.14380 D4 -1.00622 0.00352 0.00000 0.00711 0.00712 -0.99910 D5 -2.13562 -0.00351 0.00000 -0.00710 -0.00711 -2.14273 D6 1.00459 -0.00348 0.00000 -0.00703 -0.00704 0.99755 D7 0.00026 0.00002 0.00000 0.00002 0.00002 0.00028 D8 -2.13594 -0.00097 0.00000 -0.00372 -0.00376 -2.13969 D9 2.13645 0.00100 0.00000 0.00376 0.00380 2.14025 D10 -2.13593 -0.00044 0.00000 -0.00150 -0.00146 -2.13739 D11 2.01106 -0.00142 0.00000 -0.00524 -0.00524 2.00582 D12 0.00027 0.00055 0.00000 0.00224 0.00231 0.00257 D13 2.13645 0.00044 0.00000 0.00151 0.00148 2.13793 D14 0.00025 -0.00054 0.00000 -0.00223 -0.00230 -0.00205 D15 -2.01054 0.00143 0.00000 0.00524 0.00525 -2.00529 D16 -0.00099 0.00000 0.00000 0.00002 0.00002 -0.00097 D17 3.14093 0.00000 0.00000 0.00002 0.00002 3.14095 D18 -3.14120 -0.00002 0.00000 -0.00004 -0.00004 -3.14125 D19 0.00072 -0.00002 0.00000 -0.00005 -0.00005 0.00067 D20 0.00060 -0.00001 0.00000 -0.00002 -0.00002 0.00057 D21 2.13677 0.00351 0.00000 0.00708 0.00708 2.14385 D22 -2.13558 -0.00351 0.00000 -0.00709 -0.00709 -2.14267 D23 -3.14132 -0.00001 0.00000 -0.00002 -0.00002 -3.14134 D24 -1.00515 0.00351 0.00000 0.00708 0.00708 -0.99807 D25 1.00569 -0.00351 0.00000 -0.00709 -0.00709 0.99860 D26 0.00023 0.00001 0.00000 0.00001 0.00001 0.00024 D27 -2.13598 -0.00097 0.00000 -0.00372 -0.00376 -2.13975 D28 2.13644 0.00100 0.00000 0.00375 0.00379 2.14023 D29 -2.13594 -0.00044 0.00000 -0.00150 -0.00147 -2.13741 D30 2.01103 -0.00142 0.00000 -0.00523 -0.00524 2.00579 D31 0.00027 0.00055 0.00000 0.00224 0.00231 0.00258 D32 2.13640 0.00044 0.00000 0.00149 0.00146 2.13786 D33 0.00019 -0.00054 0.00000 -0.00224 -0.00231 -0.00212 D34 -2.01057 0.00143 0.00000 0.00523 0.00524 -2.00533 D35 -0.00066 0.00002 0.00000 0.00002 0.00002 -0.00064 D36 2.13554 0.00091 0.00000 0.00359 0.00363 2.13917 D37 -2.13685 -0.00089 0.00000 -0.00357 -0.00361 -2.14046 D38 2.13556 0.00091 0.00000 0.00359 0.00362 2.13918 D39 -2.01143 0.00181 0.00000 0.00716 0.00724 -2.00420 D40 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D41 -2.13687 -0.00089 0.00000 -0.00357 -0.00361 -2.14048 D42 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D43 2.01012 -0.00180 0.00000 -0.00716 -0.00723 2.00289 Item Value Threshold Converged? Maximum Force 0.160736 0.000450 NO RMS Force 0.036456 0.000300 NO Maximum Displacement 0.157100 0.001800 NO RMS Displacement 0.055756 0.001200 NO Predicted change in Energy=-8.331546D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958183 -0.162215 0.000035 2 6 0 -0.515952 -0.120231 0.000047 3 6 0 0.172161 1.071295 0.000020 4 6 0 -0.512626 2.341462 -0.001211 5 6 0 -1.980033 2.367130 -0.001731 6 6 0 -2.714122 1.095767 -0.000681 7 1 0 -2.263557 -0.735580 -0.874403 8 1 0 0.045506 -1.062005 0.001337 9 1 0 1.268493 1.055740 0.000647 10 1 0 -0.169467 2.893035 0.873220 11 1 0 -2.299254 2.931432 -0.876911 12 1 0 -3.363163 1.090512 0.873957 13 1 0 -3.363544 1.089306 -0.875028 14 1 0 -2.299859 2.933225 0.872067 15 1 0 -0.168885 2.891643 -0.876290 16 1 0 -2.263575 -0.734595 0.875110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442842 0.000000 3 C 2.461689 1.375949 0.000000 4 C 2.891026 2.461696 1.443004 0.000000 5 C 2.529440 2.886261 2.512197 1.467631 0.000000 6 C 1.467638 2.512091 2.886387 2.529494 1.468077 7 H 1.089332 2.048766 3.156285 3.646424 3.235545 8 H 2.196451 1.096438 2.137057 3.448929 3.982686 9 H 3.448891 2.137090 1.096442 2.196696 3.503238 10 H 3.646438 3.156304 2.048884 1.089321 2.078525 11 H 3.233576 3.641684 3.215122 2.075320 1.089163 12 H 2.075339 3.215000 3.641792 3.233628 2.075965 13 H 2.075350 3.215200 3.642423 3.234066 2.075954 14 H 3.234026 3.642298 3.215297 2.075331 1.089163 15 H 3.646310 3.155916 2.048877 1.089321 2.078514 16 H 1.089330 2.048747 3.155921 3.646353 3.235730 6 7 8 9 10 6 C 0.000000 7 H 2.078516 0.000000 8 H 3.503075 2.491033 0.000000 9 H 3.982816 4.055850 2.445514 0.000000 10 H 3.235605 4.539410 4.055705 2.490937 0.000000 11 H 2.075947 3.667186 4.713465 4.125184 2.756886 12 H 1.089162 2.756902 4.124782 4.713398 3.667258 13 H 1.089162 2.130769 4.125261 4.714202 4.063488 14 H 2.075946 4.063447 4.713892 4.125223 2.130771 15 H 3.235752 4.188604 4.055555 2.491108 1.749510 16 H 2.078516 1.749513 2.490489 4.055304 4.188675 11 12 13 14 15 11 H 0.000000 12 H 2.754346 0.000000 13 H 2.127474 1.748985 0.000000 14 H 1.748979 2.127488 2.753871 0.000000 15 H 2.130740 4.063354 3.668006 2.756725 0.000000 16 H 4.063324 2.130754 2.756724 3.668001 4.539244 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 1.445473 0.078131 -0.000043 2 6 0 0.687725 1.305979 -0.000355 3 6 0 -0.688223 1.305833 0.000220 4 6 0 -1.445553 0.077537 -0.000023 5 6 0 -0.733794 -1.205950 -0.000170 6 6 0 0.734284 -1.205680 0.000237 7 1 0 2.094321 0.100029 -0.874778 8 1 0 1.222384 2.263223 0.000189 9 1 0 -1.223131 2.262944 0.000571 10 1 0 -2.094431 0.099258 0.874680 11 1 0 -1.063142 -1.765094 -0.874907 12 1 0 1.063863 -1.764599 0.875029 13 1 0 1.064332 -1.765259 -0.873956 14 1 0 -1.063625 -1.765582 0.874072 15 1 0 -2.094283 0.099524 -0.874830 16 1 0 2.094244 0.100455 0.874736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8128030 4.7738526 2.5455290 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 147.9766032917 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\product start.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000004 -0.000192 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.257216954780E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0012 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 -0.001541088 -0.042055716 -0.000015207 2 6 0.068575777 0.040481380 0.000104493 3 6 -0.000858298 -0.079506430 0.000000151 4 6 0.035725307 0.022247780 0.000008464 5 6 -0.018826845 0.032321290 -0.000046386 6 6 -0.037398070 0.000145613 0.000015069 7 1 -0.005958991 -0.013676840 -0.012300923 8 1 -0.004956594 0.002411202 -0.000038976 9 1 -0.004583375 0.003099975 -0.000005511 10 1 0.008856310 0.011998114 0.012299938 11 1 -0.006865675 0.012306572 -0.010780891 12 1 -0.014098522 -0.000201451 0.010767928 13 1 -0.014105263 -0.000216742 -0.010759463 14 1 -0.006873652 0.012329561 0.010748845 15 1 0.008866224 0.011978416 -0.012313627 16 1 -0.005957247 -0.013662724 0.012316095 ------------------------------------------------------------------- Cartesian Forces: Max 0.079506430 RMS 0.021320345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064840283 RMS 0.015707656 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.22D-02 DEPred=-8.33D-02 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0365D-01 Trust test= 8.67D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02156 0.02156 Eigenvalues --- 0.03807 0.03996 0.04570 0.04836 0.06073 Eigenvalues --- 0.06283 0.06679 0.06740 0.09610 0.10117 Eigenvalues --- 0.10118 0.10972 0.11005 0.11531 0.12985 Eigenvalues --- 0.13380 0.15978 0.16000 0.22014 0.22016 Eigenvalues --- 0.22077 0.33696 0.33719 0.37204 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37568 0.42483 0.42587 0.45724 0.46447 Eigenvalues --- 0.46459 0.69251 RFO step: Lambda=-6.77427262D-03 EMin= 2.15220532D-02 Quartic linear search produced a step of 1.02834. Iteration 1 RMS(Cart)= 0.06068540 RMS(Int)= 0.00083636 Iteration 2 RMS(Cart)= 0.00109918 RMS(Int)= 0.00035699 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00035699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72658 0.04718 0.09266 0.00118 0.09342 2.82000 R2 2.77343 0.06483 0.14149 -0.01453 0.12731 2.90074 R3 2.05854 0.01874 0.03757 0.01783 0.05540 2.11393 R4 2.05854 0.01874 0.03756 0.01783 0.05539 2.11393 R5 2.60017 -0.03362 -0.03646 -0.07918 -0.11637 2.48379 R6 2.07197 -0.00461 -0.00625 -0.01319 -0.01944 2.05252 R7 2.72688 0.04704 0.09245 0.00115 0.09319 2.82007 R8 2.07198 -0.00463 -0.00629 -0.01321 -0.01950 2.05247 R9 2.77342 0.06484 0.14148 -0.01453 0.12731 2.90073 R10 2.05852 0.01874 0.03755 0.01785 0.05539 2.11391 R11 2.05852 0.01874 0.03755 0.01785 0.05540 2.11392 R12 2.77426 0.06453 0.14174 -0.01022 0.13224 2.90651 R13 2.05822 0.01705 0.03724 0.00949 0.04673 2.10495 R14 2.05822 0.01705 0.03724 0.00949 0.04673 2.10495 R15 2.05822 0.01705 0.03724 0.00949 0.04673 2.10495 R16 2.05822 0.01705 0.03724 0.00949 0.04673 2.10494 A1 2.08279 -0.00713 -0.01191 -0.03365 -0.04538 2.03740 A2 1.87081 0.00176 0.00003 0.01659 0.01697 1.88778 A3 1.87079 0.00175 0.00000 0.01647 0.01684 1.88763 A4 1.88218 0.00367 0.01171 0.01276 0.02463 1.90681 A5 1.88218 0.00367 0.01172 0.01273 0.02459 1.90677 A6 1.86470 -0.00374 -0.01264 -0.02611 -0.03903 1.82567 A7 2.12361 0.01537 0.02989 0.02280 0.05140 2.17501 A8 2.07929 -0.01082 -0.01518 -0.04882 -0.06336 2.01593 A9 2.08028 -0.00455 -0.01471 0.02602 0.01196 2.09224 A10 2.12342 0.01541 0.02995 0.02290 0.05155 2.17496 A11 2.08032 -0.00456 -0.01470 0.02603 0.01198 2.09230 A12 2.07945 -0.01085 -0.01525 -0.04893 -0.06352 2.01592 A13 2.08275 -0.00711 -0.01187 -0.03366 -0.04535 2.03740 A14 1.87079 0.00175 -0.00001 0.01654 0.01690 1.88769 A15 1.87079 0.00174 -0.00002 0.01650 0.01685 1.88763 A16 1.88221 0.00367 0.01173 0.01279 0.02467 1.90687 A17 1.88219 0.00367 0.01171 0.01271 0.02457 1.90677 A18 1.86472 -0.00374 -0.01263 -0.02611 -0.03902 1.82570 A19 2.07694 -0.00827 -0.01803 0.01077 -0.00614 2.07081 A20 1.87799 0.00297 0.00744 0.00231 0.00945 1.88744 A21 1.87801 0.00298 0.00746 0.00235 0.00949 1.88750 A22 1.87832 0.00308 0.00778 0.00327 0.01073 1.88905 A23 1.87832 0.00308 0.00778 0.00331 0.01078 1.88911 A24 1.86429 -0.00373 -0.01304 -0.02672 -0.03959 1.82470 A25 2.07686 -0.00827 -0.01803 0.01083 -0.00607 2.07079 A26 1.87801 0.00297 0.00744 0.00232 0.00946 1.88748 A27 1.87803 0.00298 0.00746 0.00230 0.00944 1.88747 A28 1.87835 0.00308 0.00779 0.00331 0.01077 1.88912 A29 1.87833 0.00308 0.00777 0.00324 0.01071 1.88904 A30 1.86430 -0.00373 -0.01304 -0.02672 -0.03959 1.82471 D1 0.00053 -0.00001 -0.00004 -0.00057 -0.00061 -0.00008 D2 3.14081 0.00001 0.00003 0.00062 0.00063 3.14144 D3 2.14380 0.00130 0.00725 0.00660 0.01382 2.15762 D4 -0.99910 0.00132 0.00732 0.00779 0.01506 -0.98405 D5 -2.14273 -0.00132 -0.00731 -0.00761 -0.01488 -2.15761 D6 0.99755 -0.00129 -0.00724 -0.00642 -0.01364 0.98391 D7 0.00028 0.00001 0.00002 0.00025 0.00026 0.00054 D8 -2.13969 -0.00068 -0.00386 -0.01416 -0.01811 -2.15781 D9 2.14025 0.00070 0.00390 0.01455 0.01852 2.15877 D10 -2.13739 -0.00032 -0.00151 -0.00862 -0.00998 -2.14737 D11 2.00582 -0.00101 -0.00539 -0.02303 -0.02835 1.97747 D12 0.00257 0.00037 0.00237 0.00568 0.00828 0.01086 D13 2.13793 0.00033 0.00152 0.00893 0.01029 2.14821 D14 -0.00205 -0.00037 -0.00237 -0.00548 -0.00808 -0.01013 D15 -2.00529 0.00102 0.00540 0.02323 0.02855 -1.97674 D16 -0.00097 0.00001 0.00003 0.00060 0.00064 -0.00033 D17 3.14095 0.00001 0.00002 0.00045 0.00049 3.14144 D18 -3.14125 -0.00001 -0.00004 -0.00054 -0.00060 3.14134 D19 0.00067 -0.00001 -0.00005 -0.00068 -0.00075 -0.00008 D20 0.00057 -0.00001 -0.00002 -0.00031 -0.00033 0.00024 D21 2.14385 0.00131 0.00728 0.00686 0.01411 2.15796 D22 -2.14267 -0.00131 -0.00730 -0.00734 -0.01461 -2.15728 D23 -3.14134 -0.00001 -0.00002 -0.00015 -0.00017 -3.14151 D24 -0.99807 0.00131 0.00728 0.00702 0.01427 -0.98380 D25 0.99860 -0.00131 -0.00729 -0.00718 -0.01445 0.98415 D26 0.00024 0.00000 0.00001 0.00000 0.00000 0.00023 D27 -2.13975 -0.00069 -0.00387 -0.01430 -0.01826 -2.15800 D28 2.14023 0.00070 0.00390 0.01439 0.01835 2.15858 D29 -2.13741 -0.00032 -0.00151 -0.00884 -0.01019 -2.14761 D30 2.00579 -0.00101 -0.00539 -0.02314 -0.02845 1.97734 D31 0.00258 0.00037 0.00238 0.00556 0.00816 0.01074 D32 2.13786 0.00032 0.00150 0.00870 0.01005 2.14791 D33 -0.00212 -0.00037 -0.00238 -0.00559 -0.00820 -0.01033 D34 -2.00533 0.00101 0.00539 0.02310 0.02840 -1.97693 D35 -0.00064 0.00001 0.00002 0.00003 0.00003 -0.00061 D36 2.13917 0.00064 0.00373 0.01396 0.01776 2.15693 D37 -2.14046 -0.00063 -0.00371 -0.01381 -0.01760 -2.15806 D38 2.13918 0.00064 0.00373 0.01386 0.01765 2.15683 D39 -2.00420 0.00127 0.00744 0.02779 0.03538 -1.96882 D40 -0.00064 0.00000 0.00000 0.00002 0.00002 -0.00062 D41 -2.14048 -0.00063 -0.00371 -0.01389 -0.01768 -2.15816 D42 -0.00067 0.00000 0.00000 0.00004 0.00004 -0.00063 D43 2.00289 -0.00127 -0.00744 -0.02773 -0.03532 1.96757 Item Value Threshold Converged? Maximum Force 0.064840 0.000450 NO RMS Force 0.015708 0.000300 NO Maximum Displacement 0.200944 0.001800 NO RMS Displacement 0.060782 0.001200 NO Predicted change in Energy=-1.626323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.965479 -0.226666 0.000118 2 6 0 -0.478041 -0.106573 0.000457 3 6 0 0.179200 1.031668 0.000056 4 6 0 -0.460456 2.379944 -0.001204 5 6 0 -1.995026 2.416202 -0.001743 6 6 0 -2.764100 1.084230 -0.000650 7 1 0 -2.265433 -0.841821 -0.884744 8 1 0 0.067010 -1.046061 0.001149 9 1 0 1.265320 1.029337 0.000497 10 1 0 -0.078334 2.947885 0.883538 11 1 0 -2.327630 3.010003 -0.883522 12 1 0 -3.445482 1.075818 0.880484 13 1 0 -3.445741 1.074620 -0.881571 14 1 0 -2.328261 3.011873 0.878532 15 1 0 -0.077861 2.946391 -0.886702 16 1 0 -2.265745 -0.840930 0.885491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492278 0.000000 3 C 2.486575 1.314366 0.000000 4 C 3.009903 2.486580 1.492317 0.000000 5 C 2.643034 2.943746 2.577634 1.534998 0.000000 6 C 1.535006 2.577610 2.943769 2.643038 1.538058 7 H 1.118646 2.125779 3.204537 3.797151 3.386373 8 H 2.191443 1.086148 2.080755 3.466372 4.029797 9 H 3.466354 2.080769 1.086123 2.191448 3.543057 10 H 3.797305 3.204577 2.125736 1.118634 2.177181 11 H 3.374611 3.730341 3.313415 2.159120 1.113894 12 H 2.159147 3.313337 3.730338 3.374685 2.163047 13 H 2.159142 3.313673 3.730858 3.375032 2.162986 14 H 3.375109 3.730822 3.313652 2.159158 1.113891 15 H 3.797084 3.204338 2.125696 1.118637 2.177103 16 H 1.118644 2.125664 3.204430 3.797279 3.386647 6 7 8 9 10 6 C 0.000000 7 H 2.177146 0.000000 8 H 3.543067 2.503359 0.000000 9 H 4.029794 4.092811 2.396503 0.000000 10 H 3.386493 4.719332 4.092840 2.503197 0.000000 11 H 2.163000 3.852326 4.792556 4.196882 2.861065 12 H 1.113889 2.861098 4.196808 4.792514 3.852574 13 H 1.113888 2.250752 4.197130 4.793139 4.238414 14 H 2.163036 4.238402 4.793115 4.197048 2.250841 15 H 3.386534 4.374474 4.092546 2.503268 1.770241 16 H 2.177119 1.770235 2.503175 4.092619 4.374916 11 12 13 14 15 11 H 0.000000 12 H 2.846467 0.000000 13 H 2.235146 1.762055 0.000000 14 H 1.762055 2.235285 2.845992 0.000000 15 H 2.250671 4.238261 3.853072 2.860881 0.000000 16 H 4.238268 2.250718 2.860809 3.853317 4.719248 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 1.504944 0.100690 -0.000118 2 6 0 0.657142 1.328748 -0.000071 3 6 0 -0.657224 1.328732 0.000152 4 6 0 -1.504959 0.100581 -0.000011 5 6 0 -0.768988 -1.246478 -0.000137 6 6 0 0.769070 -1.246431 0.000225 7 1 0 2.187236 0.148043 -0.885331 8 1 0 1.198177 2.270555 -0.000169 9 1 0 -1.198326 2.270470 0.000318 10 1 0 -2.187454 0.147994 0.885029 11 1 0 -1.117314 -1.831943 -0.881419 12 1 0 1.117502 -1.831799 0.881525 13 1 0 1.117832 -1.832420 -0.880529 14 1 0 -1.117783 -1.832428 0.880635 15 1 0 -2.187238 0.148150 -0.885212 16 1 0 2.187462 0.148329 0.884904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5883004 4.4954286 2.4066699 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4400174011 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\product start.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000008 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.369517276749E-02 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0002 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 -0.002338046 -0.005801862 0.000002116 2 6 -0.013998142 -0.020482318 0.000007916 3 6 0.010715157 0.022384627 -0.000019434 4 6 0.003869962 0.004899047 0.000002854 5 6 -0.001420602 0.002324391 -0.000007720 6 6 -0.002718063 0.000068270 0.000003031 7 1 0.000637559 0.002496798 0.002168474 8 1 -0.001180519 -0.005009909 0.000005229 9 1 0.003757937 0.003524659 -0.000000295 10 1 -0.001846990 -0.001793264 -0.002165880 11 1 0.000798409 -0.001924019 0.001473700 12 1 0.002070924 0.000271949 -0.001470392 13 1 0.002064904 0.000270500 0.001470925 14 1 0.000800188 -0.001930753 -0.001469362 15 1 -0.001840533 -0.001786655 0.002168312 16 1 0.000627854 0.002488539 -0.002169475 ------------------------------------------------------------------- Cartesian Forces: Max 0.022384627 RMS 0.005493588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029736186 RMS 0.003502029 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.20D-02 DEPred=-1.63D-02 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 8.4853D-01 1.1292D+00 Trust test= 1.35D+00 RLast= 3.76D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02156 0.02156 Eigenvalues --- 0.03820 0.03935 0.04571 0.04963 0.06032 Eigenvalues --- 0.06218 0.06620 0.06744 0.09574 0.10150 Eigenvalues --- 0.10150 0.10711 0.10737 0.11333 0.12821 Eigenvalues --- 0.13350 0.15519 0.16000 0.21607 0.21969 Eigenvalues --- 0.21995 0.33719 0.33802 0.37222 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37501 0.42696 0.43846 0.46385 0.46447 Eigenvalues --- 0.50230 0.52310 RFO step: Lambda=-1.91052756D-03 EMin= 2.15229147D-02 Quartic linear search produced a step of -0.09781. Iteration 1 RMS(Cart)= 0.01348765 RMS(Int)= 0.00008656 Iteration 2 RMS(Cart)= 0.00009474 RMS(Int)= 0.00001814 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82000 -0.00029 -0.00914 0.01098 0.00185 2.82185 R2 2.90074 -0.00025 -0.01245 0.01339 0.00093 2.90167 R3 2.11393 -0.00326 -0.00542 -0.00193 -0.00735 2.10659 R4 2.11393 -0.00325 -0.00542 -0.00191 -0.00733 2.10660 R5 2.48379 0.02974 0.01138 0.04721 0.05862 2.54241 R6 2.05252 0.00374 0.00190 0.00800 0.00990 2.06242 R7 2.82007 -0.00031 -0.00912 0.01091 0.00182 2.82189 R8 2.05247 0.00375 0.00191 0.00802 0.00992 2.06240 R9 2.90073 -0.00024 -0.01245 0.01340 0.00093 2.90166 R10 2.11391 -0.00325 -0.00542 -0.00192 -0.00733 2.10658 R11 2.11392 -0.00325 -0.00542 -0.00191 -0.00732 2.10659 R12 2.90651 -0.00006 -0.01294 0.01335 0.00039 2.90690 R13 2.10495 -0.00243 -0.00457 -0.00077 -0.00534 2.09962 R14 2.10495 -0.00243 -0.00457 -0.00077 -0.00534 2.09961 R15 2.10495 -0.00243 -0.00457 -0.00077 -0.00534 2.09960 R16 2.10494 -0.00243 -0.00457 -0.00076 -0.00533 2.09961 A1 2.03740 -0.00042 0.00444 -0.00628 -0.00187 2.03553 A2 1.88778 0.00044 -0.00166 0.00401 0.00231 1.89010 A3 1.88763 0.00045 -0.00165 0.00406 0.00237 1.89000 A4 1.90681 -0.00039 -0.00241 -0.00159 -0.00402 1.90279 A5 1.90677 -0.00039 -0.00241 -0.00161 -0.00403 1.90274 A6 1.82567 0.00042 0.00382 0.00243 0.00625 1.83193 A7 2.17501 -0.00283 -0.00503 -0.00017 -0.00514 2.16987 A8 2.01593 -0.00221 0.00620 -0.02340 -0.01723 1.99870 A9 2.09224 0.00504 -0.00117 0.02357 0.02237 2.11461 A10 2.17496 -0.00283 -0.00504 -0.00013 -0.00512 2.16984 A11 2.09230 0.00504 -0.00117 0.02355 0.02235 2.11465 A12 2.01592 -0.00221 0.00621 -0.02341 -0.01723 1.99869 A13 2.03740 -0.00042 0.00444 -0.00628 -0.00186 2.03553 A14 1.88769 0.00045 -0.00165 0.00406 0.00237 1.89006 A15 1.88763 0.00045 -0.00165 0.00404 0.00236 1.88999 A16 1.90687 -0.00040 -0.00241 -0.00164 -0.00407 1.90281 A17 1.90677 -0.00039 -0.00240 -0.00160 -0.00402 1.90275 A18 1.82570 0.00042 0.00382 0.00242 0.00625 1.83195 A19 2.07081 0.00325 0.00060 0.00643 0.00699 2.07780 A20 1.88744 -0.00092 -0.00092 -0.00085 -0.00175 1.88569 A21 1.88750 -0.00092 -0.00093 -0.00087 -0.00178 1.88572 A22 1.88905 -0.00124 -0.00105 -0.00359 -0.00463 1.88443 A23 1.88911 -0.00125 -0.00105 -0.00364 -0.00468 1.88443 A24 1.82470 0.00085 0.00387 0.00216 0.00601 1.83072 A25 2.07079 0.00325 0.00059 0.00644 0.00700 2.07779 A26 1.88748 -0.00092 -0.00093 -0.00087 -0.00177 1.88571 A27 1.88747 -0.00092 -0.00092 -0.00086 -0.00176 1.88571 A28 1.88912 -0.00125 -0.00105 -0.00363 -0.00467 1.88445 A29 1.88904 -0.00124 -0.00105 -0.00360 -0.00464 1.88441 A30 1.82471 0.00085 0.00387 0.00216 0.00601 1.83072 D1 -0.00008 0.00000 0.00006 -0.00003 0.00003 -0.00005 D2 3.14144 0.00000 -0.00006 -0.00004 -0.00010 3.14134 D3 2.15762 -0.00046 -0.00135 -0.00344 -0.00480 2.15282 D4 -0.98405 -0.00047 -0.00147 -0.00345 -0.00493 -0.98897 D5 -2.15761 0.00046 0.00146 0.00336 0.00482 -2.15279 D6 0.98391 0.00046 0.00133 0.00335 0.00469 0.98860 D7 0.00054 0.00000 -0.00002 0.00001 -0.00001 0.00052 D8 -2.15781 0.00004 0.00177 0.00086 0.00264 -2.15517 D9 2.15877 -0.00004 -0.00181 -0.00080 -0.00261 2.15616 D10 -2.14737 0.00004 0.00098 0.00062 0.00158 -2.14579 D11 1.97747 0.00009 0.00277 0.00147 0.00423 1.98170 D12 0.01086 0.00000 -0.00081 -0.00019 -0.00102 0.00984 D13 2.14821 -0.00004 -0.00101 -0.00055 -0.00154 2.14668 D14 -0.01013 0.00001 0.00079 0.00031 0.00111 -0.00902 D15 -1.97674 -0.00008 -0.00279 -0.00135 -0.00413 -1.98088 D16 -0.00033 0.00000 -0.00006 0.00007 0.00000 -0.00033 D17 3.14144 0.00000 -0.00005 -0.00002 -0.00007 3.14136 D18 3.14134 0.00000 0.00006 0.00008 0.00014 3.14148 D19 -0.00008 0.00000 0.00007 -0.00001 0.00007 -0.00002 D20 0.00024 0.00000 0.00003 -0.00008 -0.00004 0.00020 D21 2.15796 -0.00047 -0.00138 -0.00350 -0.00488 2.15307 D22 -2.15728 0.00046 0.00143 0.00331 0.00474 -2.15253 D23 -3.14151 0.00000 0.00002 0.00001 0.00003 -3.14148 D24 -0.98380 -0.00047 -0.00140 -0.00341 -0.00481 -0.98861 D25 0.98415 0.00046 0.00141 0.00340 0.00482 0.98897 D26 0.00023 0.00000 0.00000 0.00005 0.00005 0.00028 D27 -2.15800 0.00004 0.00179 0.00084 0.00263 -2.15538 D28 2.15858 -0.00004 -0.00180 -0.00083 -0.00262 2.15596 D29 -2.14761 0.00004 0.00100 0.00062 0.00161 -2.14600 D30 1.97734 0.00008 0.00278 0.00141 0.00418 1.98153 D31 0.01074 -0.00001 -0.00080 -0.00025 -0.00107 0.00968 D32 2.14791 -0.00004 -0.00098 -0.00051 -0.00148 2.14643 D33 -0.01033 0.00000 0.00080 0.00028 0.00109 -0.00923 D34 -1.97693 -0.00008 -0.00278 -0.00139 -0.00416 -1.98108 D35 -0.00061 0.00000 0.00000 -0.00003 -0.00003 -0.00064 D36 2.15693 0.00012 -0.00174 0.00049 -0.00125 2.15567 D37 -2.15806 -0.00012 0.00172 -0.00058 0.00115 -2.15691 D38 2.15683 0.00012 -0.00173 0.00055 -0.00119 2.15565 D39 -1.96882 0.00024 -0.00346 0.00107 -0.00241 -1.97123 D40 -0.00062 0.00000 0.00000 0.00000 -0.00001 -0.00063 D41 -2.15816 -0.00012 0.00173 -0.00052 0.00122 -2.15695 D42 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00064 D43 1.96757 -0.00024 0.00345 -0.00107 0.00240 1.96997 Item Value Threshold Converged? Maximum Force 0.029736 0.000450 NO RMS Force 0.003502 0.000300 NO Maximum Displacement 0.067004 0.001800 NO RMS Displacement 0.013480 0.001200 NO Predicted change in Energy=-1.198127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.970712 -0.234904 0.000118 2 6 0 -0.481699 -0.122371 0.000424 3 6 0 0.191044 1.042739 0.000009 4 6 0 -0.455933 2.388583 -0.001218 5 6 0 -1.991211 2.414119 -0.001765 6 6 0 -2.760390 1.081971 -0.000654 7 1 0 -2.275580 -0.841886 -0.883802 8 1 0 0.044733 -1.078401 0.001224 9 1 0 1.282196 1.064795 0.000478 10 1 0 -0.083403 2.956687 0.882611 11 1 0 -2.325285 3.002095 -0.883328 12 1 0 -3.437407 1.077768 0.880307 13 1 0 -3.437734 1.076543 -0.881359 14 1 0 -2.325905 3.003918 0.878337 15 1 0 -0.082857 2.955260 -0.885742 16 1 0 -2.275914 -0.840994 0.884544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493260 0.000000 3 C 2.511088 1.345387 0.000000 4 C 3.029396 2.511087 1.493278 0.000000 5 C 2.649103 2.951680 2.577387 1.535490 0.000000 6 C 1.535497 2.577377 2.951695 2.649105 1.538264 7 H 1.114759 2.125457 3.227564 3.811299 3.385325 8 H 2.184836 1.091387 2.126180 3.502949 4.042620 9 H 3.502945 2.126191 1.091374 2.184837 3.540604 10 H 3.811428 3.227614 2.125442 1.114753 2.171689 11 H 3.374072 3.733914 3.309271 2.156152 1.111069 12 H 2.156162 3.309190 3.733873 3.374094 2.157630 13 H 2.156165 3.309544 3.734432 3.374497 2.157596 14 H 3.374522 3.734369 3.309489 2.156165 1.111063 15 H 3.811284 3.227410 2.125397 1.114760 2.171650 16 H 1.114766 2.125393 3.227497 3.811440 3.385611 6 7 8 9 10 6 C 0.000000 7 H 2.171685 0.000000 8 H 3.540611 2.494607 0.000000 9 H 4.042623 4.132209 2.474793 0.000000 10 H 3.385407 4.728109 4.132214 2.494449 0.000000 11 H 2.157616 3.844303 4.801028 4.189053 2.854232 12 H 1.111063 2.854294 4.188932 4.800929 3.844436 13 H 1.111065 2.242985 4.189310 4.801615 4.230611 14 H 2.157610 4.230588 4.801519 4.189180 2.243004 15 H 3.385525 4.384787 4.131998 2.494517 1.768354 16 H 2.171655 1.768346 2.494398 4.132040 4.385145 11 12 13 14 15 11 H 0.000000 12 H 2.837298 0.000000 13 H 2.223802 1.761667 0.000000 14 H 1.761665 2.223847 2.836805 0.000000 15 H 2.242919 4.230474 3.845100 2.854051 0.000000 16 H 4.230502 2.242929 2.853978 3.845242 4.728103 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 1.514694 0.098380 -0.000111 2 6 0 0.672664 1.331591 -0.000095 3 6 0 -0.672722 1.331576 0.000133 4 6 0 -1.514702 0.098308 -0.000001 5 6 0 -0.769105 -1.244009 -0.000152 6 6 0 0.769160 -1.243979 0.000225 7 1 0 2.192366 0.137390 -0.884377 8 1 0 1.237344 2.265541 -0.000087 9 1 0 -1.237449 2.265482 0.000349 10 1 0 -2.192539 0.137335 0.884130 11 1 0 -1.111659 -1.827826 -0.881225 12 1 0 1.111760 -1.827679 0.881349 13 1 0 1.112143 -1.828337 -0.880318 14 1 0 -1.112086 -1.828288 0.880440 15 1 0 -2.192421 0.137531 -0.884224 16 1 0 2.192605 0.137645 0.883969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926867 4.4390133 2.3914122 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2169973955 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\product start.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.301363065759E-02 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0001 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 0.000810270 -0.001307790 -0.000002448 2 6 0.007274094 0.013139088 0.000008849 3 6 -0.007756124 -0.012858237 -0.000002048 4 6 0.001545226 -0.000060652 0.000001713 5 6 -0.000834772 0.001084212 -0.000006869 6 6 -0.001352349 0.000179086 0.000001976 7 1 0.000456388 0.001103110 0.000868623 8 1 -0.000352190 0.001200847 -0.000003289 9 1 -0.001211778 -0.000296907 -0.000002271 10 1 -0.000727600 -0.000943499 -0.000867847 11 1 0.000356970 -0.000781406 0.000505962 12 1 0.000855879 0.000082030 -0.000503201 13 1 0.000852703 0.000080784 0.000505526 14 1 0.000356500 -0.000780674 -0.000503460 15 1 -0.000725550 -0.000939236 0.000870962 16 1 0.000452333 0.001099244 -0.000872176 ------------------------------------------------------------------- Cartesian Forces: Max 0.013139088 RMS 0.003146801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016133429 RMS 0.001827243 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -6.82D-04 DEPred=-1.20D-03 R= 5.69D-01 TightC=F SS= 1.41D+00 RLast= 7.98D-02 DXNew= 1.4270D+00 2.3949D-01 Trust test= 5.69D-01 RLast= 7.98D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02156 0.02156 Eigenvalues --- 0.03834 0.03923 0.04564 0.04986 0.06033 Eigenvalues --- 0.06197 0.06581 0.06761 0.09587 0.10181 Eigenvalues --- 0.10195 0.10640 0.10676 0.11317 0.12822 Eigenvalues --- 0.13367 0.15224 0.16000 0.21721 0.21988 Eigenvalues --- 0.21998 0.33719 0.33762 0.36236 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37266 0.42755 0.44310 0.46405 0.46448 Eigenvalues --- 0.52394 0.78121 RFO step: Lambda=-1.02913625D-04 EMin= 2.15234310D-02 Quartic linear search produced a step of -0.30182. Iteration 1 RMS(Cart)= 0.00394392 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82185 -0.00112 -0.00056 -0.00132 -0.00188 2.81997 R2 2.90167 -0.00079 -0.00028 -0.00017 -0.00045 2.90122 R3 2.10659 -0.00141 0.00222 -0.00517 -0.00295 2.10364 R4 2.10660 -0.00141 0.00221 -0.00516 -0.00295 2.10366 R5 2.54241 -0.01613 -0.01769 -0.00321 -0.02090 2.52151 R6 2.06242 -0.00122 -0.00299 0.00102 -0.00197 2.06046 R7 2.82189 -0.00112 -0.00055 -0.00135 -0.00190 2.81999 R8 2.06240 -0.00122 -0.00300 0.00104 -0.00196 2.06044 R9 2.90166 -0.00079 -0.00028 -0.00016 -0.00044 2.90121 R10 2.10658 -0.00141 0.00221 -0.00516 -0.00294 2.10363 R11 2.10659 -0.00141 0.00221 -0.00515 -0.00294 2.10365 R12 2.90690 -0.00185 -0.00012 -0.00155 -0.00167 2.90523 R13 2.09962 -0.00092 0.00161 -0.00351 -0.00189 2.09772 R14 2.09961 -0.00092 0.00161 -0.00351 -0.00189 2.09771 R15 2.09960 -0.00092 0.00161 -0.00350 -0.00189 2.09771 R16 2.09961 -0.00092 0.00161 -0.00350 -0.00189 2.09772 A1 2.03553 0.00042 0.00056 0.00070 0.00127 2.03680 A2 1.89010 -0.00011 -0.00070 0.00031 -0.00038 1.88971 A3 1.89000 -0.00011 -0.00072 0.00034 -0.00038 1.88963 A4 1.90279 -0.00026 0.00121 -0.00228 -0.00107 1.90172 A5 1.90274 -0.00026 0.00122 -0.00229 -0.00108 1.90166 A6 1.83193 0.00032 -0.00189 0.00363 0.00175 1.83367 A7 2.16987 0.00130 0.00155 -0.00007 0.00149 2.17136 A8 1.99870 -0.00037 0.00520 -0.00492 0.00029 1.99899 A9 2.11461 -0.00093 -0.00675 0.00498 -0.00177 2.11284 A10 2.16984 0.00130 0.00155 -0.00005 0.00149 2.17134 A11 2.11465 -0.00093 -0.00674 0.00496 -0.00178 2.11287 A12 1.99869 -0.00037 0.00520 -0.00491 0.00029 1.99898 A13 2.03553 0.00042 0.00056 0.00070 0.00127 2.03680 A14 1.89006 -0.00010 -0.00072 0.00034 -0.00037 1.88969 A15 1.88999 -0.00010 -0.00071 0.00034 -0.00037 1.88962 A16 1.90281 -0.00026 0.00123 -0.00231 -0.00108 1.90172 A17 1.90275 -0.00026 0.00121 -0.00229 -0.00108 1.90167 A18 1.83195 0.00032 -0.00189 0.00362 0.00174 1.83369 A19 2.07780 -0.00172 -0.00211 -0.00065 -0.00276 2.07504 A20 1.88569 0.00053 0.00053 0.00020 0.00072 1.88642 A21 1.88572 0.00053 0.00054 0.00019 0.00072 1.88644 A22 1.88443 0.00043 0.00140 -0.00131 0.00009 1.88452 A23 1.88443 0.00043 0.00141 -0.00132 0.00009 1.88452 A24 1.83072 -0.00004 -0.00182 0.00348 0.00167 1.83239 A25 2.07779 -0.00172 -0.00211 -0.00064 -0.00276 2.07503 A26 1.88571 0.00053 0.00053 0.00020 0.00073 1.88643 A27 1.88571 0.00053 0.00053 0.00019 0.00072 1.88643 A28 1.88445 0.00043 0.00141 -0.00132 0.00009 1.88454 A29 1.88441 0.00043 0.00140 -0.00131 0.00009 1.88449 A30 1.83072 -0.00004 -0.00182 0.00348 0.00167 1.83239 D1 -0.00005 0.00000 -0.00001 -0.00008 -0.00008 -0.00014 D2 3.14134 0.00000 0.00003 0.00005 0.00008 3.14142 D3 2.15282 -0.00013 0.00145 -0.00236 -0.00091 2.15191 D4 -0.98897 -0.00013 0.00149 -0.00223 -0.00075 -0.98972 D5 -2.15279 0.00013 -0.00145 0.00220 0.00074 -2.15204 D6 0.98860 0.00013 -0.00142 0.00233 0.00091 0.98951 D7 0.00052 0.00000 0.00000 0.00004 0.00004 0.00057 D8 -2.15517 0.00024 -0.00080 0.00216 0.00137 -2.15380 D9 2.15616 -0.00024 0.00079 -0.00207 -0.00129 2.15487 D10 -2.14579 0.00005 -0.00048 0.00098 0.00051 -2.14529 D11 1.98170 0.00029 -0.00128 0.00311 0.00183 1.98353 D12 0.00984 -0.00019 0.00031 -0.00113 -0.00082 0.00902 D13 2.14668 -0.00005 0.00046 -0.00088 -0.00042 2.14626 D14 -0.00902 0.00019 -0.00034 0.00124 0.00091 -0.00811 D15 -1.98088 -0.00029 0.00125 -0.00299 -0.00175 -1.98262 D16 -0.00033 0.00000 0.00000 0.00009 0.00009 -0.00024 D17 3.14136 0.00000 0.00002 0.00006 0.00009 3.14145 D18 3.14148 0.00000 -0.00004 -0.00004 -0.00009 3.14139 D19 -0.00002 0.00000 -0.00002 -0.00007 -0.00009 -0.00011 D20 0.00020 0.00000 0.00001 -0.00006 -0.00004 0.00016 D21 2.15307 -0.00013 0.00147 -0.00235 -0.00087 2.15220 D22 -2.15253 0.00013 -0.00143 0.00222 0.00078 -2.15175 D23 -3.14148 0.00000 -0.00001 -0.00003 -0.00004 -3.14152 D24 -0.98861 -0.00013 0.00145 -0.00233 -0.00087 -0.98948 D25 0.98897 0.00013 -0.00145 0.00224 0.00078 0.98975 D26 0.00028 0.00000 -0.00002 0.00002 0.00001 0.00029 D27 -2.15538 0.00024 -0.00079 0.00213 0.00133 -2.15404 D28 2.15596 -0.00024 0.00079 -0.00211 -0.00132 2.15464 D29 -2.14600 0.00005 -0.00049 0.00095 0.00046 -2.14554 D30 1.98153 0.00029 -0.00126 0.00305 0.00179 1.98332 D31 0.00968 -0.00019 0.00032 -0.00119 -0.00087 0.00881 D32 2.14643 -0.00005 0.00045 -0.00090 -0.00045 2.14598 D33 -0.00923 0.00019 -0.00033 0.00121 0.00088 -0.00835 D34 -1.98108 -0.00029 0.00125 -0.00303 -0.00178 -1.98286 D35 -0.00064 0.00000 0.00001 -0.00002 -0.00001 -0.00064 D36 2.15567 -0.00019 0.00038 -0.00139 -0.00101 2.15466 D37 -2.15691 0.00019 -0.00035 0.00136 0.00101 -2.15590 D38 2.15565 -0.00019 0.00036 -0.00138 -0.00102 2.15463 D39 -1.97123 -0.00038 0.00073 -0.00276 -0.00203 -1.97326 D40 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D41 -2.15695 0.00019 -0.00037 0.00137 0.00101 -2.15594 D42 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D43 1.96997 0.00038 -0.00072 0.00275 0.00202 1.97199 Item Value Threshold Converged? Maximum Force 0.016133 0.000450 NO RMS Force 0.001827 0.000300 NO Maximum Displacement 0.013926 0.001800 NO RMS Displacement 0.003944 0.001200 NO Predicted change in Energy=-1.966446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.968055 -0.231521 0.000124 2 6 0 -0.480205 -0.116848 0.000478 3 6 0 0.187003 1.038686 0.000017 4 6 0 -0.457533 2.384587 -0.001214 5 6 0 -1.992499 2.414352 -0.001768 6 6 0 -2.761236 1.082970 -0.000647 7 1 0 -2.271211 -0.837405 -0.883171 8 1 0 0.047419 -1.071032 0.001198 9 1 0 1.277157 1.058782 0.000447 10 1 0 -0.085106 2.950701 0.881970 11 1 0 -2.325437 3.001418 -0.883104 12 1 0 -3.436903 1.078241 0.880085 13 1 0 -3.437231 1.077005 -0.881123 14 1 0 -2.326059 3.003255 0.878101 15 1 0 -0.084555 2.949273 -0.885091 16 1 0 -2.271608 -0.836545 0.883883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492262 0.000000 3 C 2.501540 1.334326 0.000000 4 C 3.020877 2.501538 1.492273 0.000000 5 C 2.645986 2.948561 2.577342 1.535255 0.000000 6 C 1.535260 2.577337 2.948572 2.645988 1.537380 7 H 1.113198 2.123144 3.215985 3.801119 3.380603 8 H 2.183326 1.090346 2.114331 3.492318 4.038462 9 H 3.492317 2.114338 1.090339 2.183326 3.539524 10 H 3.801274 3.216052 2.123132 1.113195 2.169519 11 H 3.370416 3.729501 3.308259 2.155754 1.110066 12 H 2.155765 3.308173 3.729448 3.370441 2.156191 13 H 2.155763 3.308551 3.730007 3.370847 2.156157 14 H 3.370873 3.729939 3.308481 2.155768 1.110062 15 H 3.801135 3.215878 2.123088 1.113203 2.169482 16 H 1.113206 2.123086 3.215973 3.801310 3.380918 6 7 8 9 10 6 C 0.000000 7 H 2.169519 0.000000 8 H 3.539529 2.492535 0.000000 9 H 4.038465 4.119128 2.459341 0.000000 10 H 3.380696 4.716411 4.119182 2.492429 0.000000 11 H 2.156176 3.839206 4.795548 4.187264 2.852568 12 H 1.110062 2.852649 4.187161 4.795467 3.839357 13 H 1.110064 2.241556 4.187521 4.796139 4.225633 14 H 2.156171 4.225608 4.796058 4.187412 2.241573 15 H 3.380821 4.372688 4.118953 2.492467 1.767061 16 H 2.169485 1.767054 2.492389 4.119036 4.373103 11 12 13 14 15 11 H 0.000000 12 H 2.835984 0.000000 13 H 2.222488 1.761208 0.000000 14 H 1.761206 2.222535 2.835491 0.000000 15 H 2.241490 4.225500 3.840032 2.852385 0.000000 16 H 4.225529 2.241502 2.852296 3.840190 4.716449 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 1.510435 0.099445 -0.000121 2 6 0 0.667134 1.330578 -0.000056 3 6 0 -0.667192 1.330557 0.000128 4 6 0 -1.510441 0.099376 0.000000 5 6 0 -0.768663 -1.244787 -0.000153 6 6 0 0.768717 -1.244756 0.000226 7 1 0 2.186296 0.139384 -0.883765 8 1 0 1.229618 2.264636 -0.000136 9 1 0 -1.229723 2.264580 0.000301 10 1 0 -2.186500 0.139312 0.883488 11 1 0 -1.111001 -1.827168 -0.880995 12 1 0 1.111104 -1.827020 0.881121 13 1 0 1.111487 -1.827682 -0.880087 14 1 0 -1.111431 -1.827631 0.880211 15 1 0 -2.186393 0.139505 -0.883573 16 1 0 2.186603 0.139608 0.883289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941433 4.4649168 2.3991652 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3650135494 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\product start.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.279192184490E-02 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0001 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 -0.000337134 -0.001451590 0.000001835 2 6 0.001005382 0.001551442 0.000000686 3 6 -0.000849133 -0.001640466 -0.000003905 4 6 0.001093177 0.001010058 0.000001342 5 6 -0.000625064 0.000865809 -0.000006139 6 6 -0.001059382 0.000106940 0.000001612 7 1 0.000166627 0.000539816 0.000260616 8 1 -0.000253681 -0.000230540 0.000002685 9 1 0.000075349 0.000333833 -0.000001196 10 1 -0.000384880 -0.000411042 -0.000260480 11 1 0.000230879 -0.000403495 0.000164247 12 1 0.000465834 0.000002472 -0.000162147 13 1 0.000462011 0.000000950 0.000164817 14 1 0.000230387 -0.000402428 -0.000163143 15 1 -0.000382728 -0.000408195 0.000263368 16 1 0.000162355 0.000536437 -0.000264198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640466 RMS 0.000582412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001194868 RMS 0.000222874 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.22D-04 DEPred=-1.97D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 1.4270D+00 7.3106D-02 Trust test= 1.13D+00 RLast= 2.44D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02156 0.02156 Eigenvalues --- 0.03835 0.03933 0.04574 0.04984 0.06037 Eigenvalues --- 0.06096 0.06490 0.06763 0.09572 0.10156 Eigenvalues --- 0.10169 0.10548 0.10681 0.11317 0.12819 Eigenvalues --- 0.13355 0.14719 0.16000 0.21783 0.21990 Eigenvalues --- 0.21998 0.33312 0.33719 0.34393 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37259 0.42736 0.44385 0.46435 0.46450 Eigenvalues --- 0.52689 0.72643 RFO step: Lambda=-1.75512265D-05 EMin= 2.15233536D-02 Quartic linear search produced a step of 0.10075. Iteration 1 RMS(Cart)= 0.00113546 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81997 0.00017 -0.00019 0.00087 0.00068 2.82065 R2 2.90122 0.00015 -0.00005 0.00102 0.00097 2.90219 R3 2.10364 -0.00055 -0.00030 -0.00158 -0.00188 2.10176 R4 2.10366 -0.00055 -0.00030 -0.00158 -0.00187 2.10178 R5 2.52151 -0.00119 -0.00211 -0.00030 -0.00241 2.51910 R6 2.06046 0.00008 -0.00020 0.00065 0.00045 2.06090 R7 2.81999 0.00017 -0.00019 0.00086 0.00067 2.82065 R8 2.06044 0.00008 -0.00020 0.00066 0.00046 2.06090 R9 2.90121 0.00015 -0.00004 0.00102 0.00098 2.90219 R10 2.10363 -0.00054 -0.00030 -0.00157 -0.00187 2.10176 R11 2.10365 -0.00054 -0.00030 -0.00157 -0.00187 2.10178 R12 2.90523 -0.00003 -0.00017 0.00072 0.00055 2.90577 R13 2.09772 -0.00041 -0.00019 -0.00118 -0.00137 2.09635 R14 2.09771 -0.00041 -0.00019 -0.00118 -0.00137 2.09635 R15 2.09771 -0.00041 -0.00019 -0.00118 -0.00137 2.09635 R16 2.09772 -0.00041 -0.00019 -0.00118 -0.00137 2.09635 A1 2.03680 -0.00003 0.00013 -0.00056 -0.00044 2.03637 A2 1.88971 0.00005 -0.00004 0.00034 0.00030 1.89001 A3 1.88963 0.00005 -0.00004 0.00037 0.00033 1.88995 A4 1.90172 -0.00011 -0.00011 -0.00126 -0.00137 1.90035 A5 1.90166 -0.00011 -0.00011 -0.00126 -0.00137 1.90029 A6 1.83367 0.00018 0.00018 0.00279 0.00297 1.83664 A7 2.17136 0.00013 0.00015 0.00039 0.00054 2.17190 A8 1.99899 -0.00041 0.00003 -0.00330 -0.00327 1.99572 A9 2.11284 0.00028 -0.00018 0.00290 0.00272 2.11557 A10 2.17134 0.00013 0.00015 0.00040 0.00055 2.17189 A11 2.11287 0.00028 -0.00018 0.00289 0.00271 2.11557 A12 1.99898 -0.00041 0.00003 -0.00329 -0.00326 1.99572 A13 2.03680 -0.00003 0.00013 -0.00056 -0.00044 2.03637 A14 1.88969 0.00005 -0.00004 0.00036 0.00032 1.89001 A15 1.88962 0.00005 -0.00004 0.00036 0.00032 1.88994 A16 1.90172 -0.00011 -0.00011 -0.00128 -0.00139 1.90034 A17 1.90167 -0.00011 -0.00011 -0.00126 -0.00137 1.90030 A18 1.83369 0.00018 0.00018 0.00278 0.00296 1.83665 A19 2.07504 -0.00010 -0.00028 0.00016 -0.00012 2.07492 A20 1.88642 0.00000 0.00007 -0.00058 -0.00050 1.88592 A21 1.88644 0.00000 0.00007 -0.00060 -0.00052 1.88592 A22 1.88452 0.00000 0.00001 -0.00055 -0.00054 1.88397 A23 1.88452 0.00000 0.00001 -0.00057 -0.00057 1.88395 A24 1.83239 0.00013 0.00017 0.00250 0.00267 1.83506 A25 2.07503 -0.00010 -0.00028 0.00017 -0.00011 2.07492 A26 1.88643 0.00000 0.00007 -0.00059 -0.00051 1.88592 A27 1.88643 0.00000 0.00007 -0.00059 -0.00052 1.88591 A28 1.88454 0.00000 0.00001 -0.00057 -0.00056 1.88398 A29 1.88449 0.00000 0.00001 -0.00056 -0.00055 1.88395 A30 1.83239 0.00013 0.00017 0.00250 0.00267 1.83506 D1 -0.00014 0.00000 -0.00001 -0.00003 -0.00004 -0.00018 D2 3.14142 0.00000 0.00001 -0.00006 -0.00005 3.14137 D3 2.15191 -0.00013 -0.00009 -0.00185 -0.00194 2.14997 D4 -0.98972 -0.00013 -0.00008 -0.00187 -0.00195 -0.99167 D5 -2.15204 0.00013 0.00007 0.00176 0.00184 -2.15021 D6 0.98951 0.00013 0.00009 0.00174 0.00183 0.99134 D7 0.00057 0.00000 0.00000 0.00003 0.00003 0.00060 D8 -2.15380 0.00008 0.00014 0.00120 0.00134 -2.15246 D9 2.15487 -0.00007 -0.00013 -0.00112 -0.00125 2.15362 D10 -2.14529 0.00005 0.00005 0.00103 0.00108 -2.14421 D11 1.98353 0.00012 0.00018 0.00220 0.00239 1.98591 D12 0.00902 -0.00003 -0.00008 -0.00012 -0.00021 0.00881 D13 2.14626 -0.00005 -0.00004 -0.00093 -0.00098 2.14529 D14 -0.00811 0.00003 0.00009 0.00024 0.00033 -0.00778 D15 -1.98262 -0.00012 -0.00018 -0.00209 -0.00226 -1.98488 D16 -0.00024 0.00000 0.00001 0.00004 0.00005 -0.00019 D17 3.14145 0.00000 0.00001 0.00000 0.00001 3.14146 D18 3.14139 0.00000 -0.00001 0.00007 0.00006 3.14145 D19 -0.00011 0.00000 -0.00001 0.00003 0.00002 -0.00008 D20 0.00016 0.00000 0.00000 -0.00005 -0.00005 0.00010 D21 2.15220 -0.00013 -0.00009 -0.00187 -0.00195 2.15025 D22 -2.15175 0.00013 0.00008 0.00174 0.00182 -2.14993 D23 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D24 -0.98948 -0.00013 -0.00009 -0.00183 -0.00191 -0.99140 D25 0.98975 0.00013 0.00008 0.00178 0.00186 0.99161 D26 0.00029 0.00000 0.00000 0.00005 0.00005 0.00034 D27 -2.15404 0.00008 0.00013 0.00118 0.00132 -2.15272 D28 2.15464 -0.00007 -0.00013 -0.00114 -0.00128 2.15336 D29 -2.14554 0.00005 0.00005 0.00103 0.00107 -2.14446 D30 1.98332 0.00012 0.00018 0.00217 0.00235 1.98566 D31 0.00881 -0.00003 -0.00009 -0.00016 -0.00025 0.00856 D32 2.14598 -0.00005 -0.00005 -0.00092 -0.00096 2.14502 D33 -0.00835 0.00003 0.00009 0.00022 0.00031 -0.00804 D34 -1.98286 -0.00012 -0.00018 -0.00211 -0.00229 -1.98515 D35 -0.00064 0.00000 0.00000 -0.00004 -0.00004 -0.00068 D36 2.15466 -0.00008 -0.00010 -0.00122 -0.00132 2.15334 D37 -2.15590 0.00008 0.00010 0.00113 0.00123 -2.15467 D38 2.15463 -0.00008 -0.00010 -0.00119 -0.00129 2.15333 D39 -1.97326 -0.00015 -0.00020 -0.00237 -0.00257 -1.97583 D40 -0.00063 0.00000 0.00000 -0.00002 -0.00002 -0.00065 D41 -2.15594 0.00008 0.00010 0.00116 0.00126 -2.15468 D42 -0.00064 0.00000 0.00000 -0.00002 -0.00002 -0.00066 D43 1.97199 0.00015 0.00020 0.00233 0.00253 1.97452 Item Value Threshold Converged? Maximum Force 0.001195 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.004443 0.001800 NO RMS Displacement 0.001136 0.001200 YES Predicted change in Energy=-1.088785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967927 -0.231874 0.000121 2 6 0 -0.479781 -0.116358 0.000482 3 6 0 0.186786 1.038075 -0.000006 4 6 0 -0.457162 2.384650 -0.001217 5 6 0 -1.992641 2.414602 -0.001788 6 6 0 -2.761521 1.082968 -0.000640 7 1 0 -2.270923 -0.835671 -0.883407 8 1 0 0.045360 -1.072182 0.001245 9 1 0 1.277123 1.061133 0.000421 10 1 0 -0.086481 2.949593 0.882204 11 1 0 -2.324774 3.000264 -0.883449 12 1 0 -3.435545 1.078252 0.880440 13 1 0 -3.435930 1.076994 -0.881421 14 1 0 -2.325393 3.002108 0.878409 15 1 0 -0.085891 2.948212 -0.885283 16 1 0 -2.271360 -0.834844 0.884075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492622 0.000000 3 C 2.501111 1.333052 0.000000 4 C 3.021358 2.501111 1.492626 0.000000 5 C 2.646591 2.948646 2.577738 1.535772 0.000000 6 C 1.535774 2.577736 2.948649 2.646592 1.537669 7 H 1.112205 2.122937 3.214289 3.799796 3.379196 8 H 2.181615 1.090583 2.114991 3.493167 4.038703 9 H 3.493167 2.114994 1.090581 2.181615 3.538820 10 H 3.799953 3.214370 2.122939 1.112204 2.168203 11 H 3.369680 3.728091 3.307353 2.155293 1.109342 12 H 2.155294 3.307258 3.728013 3.369682 2.155488 13 H 2.155292 3.307667 3.728602 3.370131 2.155465 14 H 3.370135 3.728521 3.307579 2.155292 1.109339 15 H 3.799861 3.214237 2.122897 1.112213 2.168179 16 H 1.112214 2.122902 3.214328 3.800026 3.379547 6 7 8 9 10 6 C 0.000000 7 H 2.168211 0.000000 8 H 3.538822 2.490726 0.000000 9 H 4.038704 4.119180 2.463386 0.000000 10 H 3.379282 4.713533 4.119241 2.490630 0.000000 11 H 2.155487 3.836312 4.794270 4.185106 2.851325 12 H 1.109338 2.851421 4.184979 4.794160 3.836425 13 H 1.109341 2.239538 4.185383 4.794869 4.223246 14 H 2.155466 4.223211 4.794760 4.185256 2.239531 15 H 3.379457 4.369455 4.119068 2.490652 1.767488 16 H 2.168175 1.767483 2.490564 4.119139 4.369859 11 12 13 14 15 11 H 0.000000 12 H 2.835356 0.000000 13 H 2.221179 1.761861 0.000000 14 H 1.761860 2.221185 2.834847 0.000000 15 H 2.239488 4.223116 3.837217 2.851120 0.000000 16 H 4.223156 2.239481 2.851021 3.837336 4.713641 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 1.510678 0.099669 -0.000128 2 6 0 0.666522 1.330653 -0.000049 3 6 0 -0.666530 1.330652 0.000113 4 6 0 -1.510680 0.099659 0.000008 5 6 0 -0.768831 -1.245055 -0.000165 6 6 0 0.768838 -1.245052 0.000233 7 1 0 2.184648 0.138690 -0.884007 8 1 0 1.231686 2.263371 -0.000089 9 1 0 -1.231700 2.263363 0.000289 10 1 0 -2.184846 0.138681 0.883736 11 1 0 -1.110372 -1.826031 -0.881332 12 1 0 1.110384 -1.825906 0.881474 13 1 0 1.110807 -1.826605 -0.880387 14 1 0 -1.110800 -1.826494 0.880527 15 1 0 -2.184807 0.138885 -0.883752 16 1 0 2.185013 0.138896 0.883475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941949 4.4656349 2.3994742 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3810314791 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\product start.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.277841937549E-02 A.U. after 9 cycles NFock= 8 Conv=0.22D-08 -V/T= 1.0001 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 -0.000206281 -0.000529935 0.000000572 2 6 0.000112242 -0.000000782 0.000003201 3 6 0.000054141 -0.000094541 -0.000001833 4 6 0.000357479 0.000440789 -0.000000283 5 6 -0.000319796 0.000318735 -0.000004492 6 6 -0.000434530 0.000116601 0.000001606 7 1 0.000078454 0.000152724 -0.000003370 8 1 -0.000039315 -0.000053100 0.000001284 9 1 0.000027060 0.000060208 -0.000001594 10 1 -0.000092776 -0.000143285 0.000002705 11 1 0.000084691 -0.000133308 -0.000004996 12 1 0.000157389 -0.000006409 0.000006459 13 1 0.000154183 -0.000007144 -0.000003468 14 1 0.000083159 -0.000130132 0.000004738 15 1 -0.000092120 -0.000140727 0.000000138 16 1 0.000076021 0.000150305 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529935 RMS 0.000164431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190688 RMS 0.000059025 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.35D-05 DEPred=-1.09D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.4270D+00 4.1441D-02 Trust test= 1.24D+00 RLast= 1.38D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02155 0.02156 0.02156 Eigenvalues --- 0.03839 0.03936 0.04580 0.04712 0.04992 Eigenvalues --- 0.06041 0.06352 0.06770 0.09564 0.10162 Eigenvalues --- 0.10175 0.10537 0.10670 0.11308 0.12813 Eigenvalues --- 0.13351 0.14406 0.16000 0.21806 0.21995 Eigenvalues --- 0.22000 0.32145 0.33719 0.34050 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37260 0.42741 0.44353 0.46446 0.46485 Eigenvalues --- 0.52638 0.76801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.76328073D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34237 -0.34237 Iteration 1 RMS(Cart)= 0.00052232 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82065 0.00014 0.00023 0.00024 0.00047 2.82112 R2 2.90219 0.00019 0.00033 0.00040 0.00074 2.90293 R3 2.10176 -0.00010 -0.00064 0.00000 -0.00064 2.10112 R4 2.10178 -0.00010 -0.00064 -0.00001 -0.00065 2.10113 R5 2.51910 0.00013 -0.00082 0.00065 -0.00018 2.51893 R6 2.06090 0.00003 0.00015 0.00000 0.00015 2.06106 R7 2.82065 0.00014 0.00023 0.00024 0.00047 2.82112 R8 2.06090 0.00003 0.00016 0.00000 0.00016 2.06106 R9 2.90219 0.00019 0.00033 0.00040 0.00074 2.90293 R10 2.10176 -0.00010 -0.00064 0.00000 -0.00064 2.10112 R11 2.10178 -0.00010 -0.00064 -0.00001 -0.00065 2.10113 R12 2.90577 0.00008 0.00019 0.00016 0.00035 2.90613 R13 2.09635 -0.00009 -0.00047 -0.00005 -0.00052 2.09583 R14 2.09635 -0.00009 -0.00047 -0.00005 -0.00051 2.09583 R15 2.09635 -0.00009 -0.00047 -0.00005 -0.00051 2.09583 R16 2.09635 -0.00009 -0.00047 -0.00005 -0.00052 2.09583 A1 2.03637 -0.00002 -0.00015 -0.00011 -0.00026 2.03611 A2 1.89001 -0.00001 0.00010 -0.00033 -0.00023 1.88978 A3 1.88995 -0.00001 0.00011 -0.00032 -0.00021 1.88974 A4 1.90035 -0.00002 -0.00047 -0.00003 -0.00050 1.89985 A5 1.90029 -0.00002 -0.00047 -0.00002 -0.00049 1.89980 A6 1.83664 0.00008 0.00102 0.00092 0.00194 1.83858 A7 2.17190 0.00001 0.00019 0.00002 0.00020 2.17210 A8 1.99572 -0.00006 -0.00112 0.00005 -0.00107 1.99465 A9 2.11557 0.00006 0.00093 -0.00007 0.00086 2.11643 A10 2.17189 0.00001 0.00019 0.00002 0.00021 2.17210 A11 2.11557 0.00006 0.00093 -0.00007 0.00085 2.11643 A12 1.99572 -0.00006 -0.00112 0.00005 -0.00106 1.99465 A13 2.03637 -0.00002 -0.00015 -0.00011 -0.00026 2.03611 A14 1.89001 -0.00001 0.00011 -0.00033 -0.00022 1.88979 A15 1.88994 -0.00001 0.00011 -0.00032 -0.00021 1.88973 A16 1.90034 -0.00002 -0.00047 -0.00002 -0.00050 1.89984 A17 1.90030 -0.00002 -0.00047 -0.00002 -0.00049 1.89981 A18 1.83665 0.00008 0.00101 0.00092 0.00193 1.83858 A19 2.07492 0.00001 -0.00004 0.00009 0.00005 2.07497 A20 1.88592 -0.00002 -0.00017 -0.00025 -0.00042 1.88550 A21 1.88592 -0.00002 -0.00018 -0.00025 -0.00043 1.88549 A22 1.88397 -0.00001 -0.00019 -0.00015 -0.00033 1.88364 A23 1.88395 -0.00001 -0.00019 -0.00015 -0.00034 1.88361 A24 1.83506 0.00007 0.00091 0.00082 0.00173 1.83679 A25 2.07492 0.00001 -0.00004 0.00009 0.00005 2.07497 A26 1.88592 -0.00002 -0.00018 -0.00024 -0.00042 1.88550 A27 1.88591 -0.00002 -0.00018 -0.00025 -0.00043 1.88549 A28 1.88398 -0.00001 -0.00019 -0.00015 -0.00034 1.88364 A29 1.88395 -0.00001 -0.00019 -0.00015 -0.00034 1.88361 A30 1.83506 0.00007 0.00091 0.00082 0.00173 1.83679 D1 -0.00018 0.00000 -0.00001 -0.00005 -0.00006 -0.00024 D2 3.14137 0.00000 -0.00002 -0.00002 -0.00003 3.14133 D3 2.14997 -0.00005 -0.00066 -0.00043 -0.00109 2.14888 D4 -0.99167 -0.00004 -0.00067 -0.00040 -0.00107 -0.99273 D5 -2.15021 0.00004 0.00063 0.00032 0.00095 -2.14925 D6 0.99134 0.00004 0.00063 0.00035 0.00098 0.99232 D7 0.00060 0.00000 0.00001 0.00005 0.00006 0.00066 D8 -2.15246 0.00003 0.00046 0.00040 0.00085 -2.15161 D9 2.15362 -0.00003 -0.00043 -0.00031 -0.00074 2.15288 D10 -2.14421 0.00004 0.00037 0.00059 0.00096 -2.14325 D11 1.98591 0.00007 0.00082 0.00094 0.00175 1.98767 D12 0.00881 0.00001 -0.00007 0.00023 0.00016 0.00897 D13 2.14529 -0.00004 -0.00033 -0.00048 -0.00081 2.14448 D14 -0.00778 -0.00001 0.00011 -0.00013 -0.00002 -0.00780 D15 -1.98488 -0.00007 -0.00077 -0.00084 -0.00161 -1.98649 D16 -0.00019 0.00000 0.00002 0.00003 0.00005 -0.00014 D17 3.14146 0.00000 0.00000 0.00004 0.00004 3.14150 D18 3.14145 0.00000 0.00002 0.00000 0.00002 3.14148 D19 -0.00008 0.00000 0.00001 0.00001 0.00002 -0.00007 D20 0.00010 0.00000 -0.00002 -0.00002 -0.00004 0.00007 D21 2.15025 -0.00004 -0.00067 -0.00040 -0.00107 2.14918 D22 -2.14993 0.00004 0.00062 0.00035 0.00097 -2.14896 D23 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D24 -0.99140 -0.00004 -0.00066 -0.00041 -0.00106 -0.99246 D25 0.99161 0.00004 0.00064 0.00034 0.00098 0.99259 D26 0.00034 0.00000 0.00002 0.00003 0.00004 0.00038 D27 -2.15272 0.00003 0.00045 0.00038 0.00083 -2.15189 D28 2.15336 -0.00003 -0.00044 -0.00033 -0.00076 2.15260 D29 -2.14446 0.00004 0.00037 0.00057 0.00093 -2.14353 D30 1.98566 0.00007 0.00080 0.00092 0.00172 1.98738 D31 0.00856 0.00001 -0.00009 0.00021 0.00013 0.00869 D32 2.14502 -0.00004 -0.00033 -0.00050 -0.00083 2.14419 D33 -0.00804 -0.00001 0.00011 -0.00015 -0.00004 -0.00808 D34 -1.98515 -0.00007 -0.00078 -0.00085 -0.00163 -1.98678 D35 -0.00068 0.00000 -0.00001 -0.00004 -0.00006 -0.00074 D36 2.15334 -0.00004 -0.00045 -0.00044 -0.00089 2.15245 D37 -2.15467 0.00003 0.00042 0.00036 0.00078 -2.15388 D38 2.15333 -0.00004 -0.00044 -0.00044 -0.00088 2.15245 D39 -1.97583 -0.00007 -0.00088 -0.00084 -0.00172 -1.97755 D40 -0.00065 0.00000 -0.00001 -0.00003 -0.00004 -0.00069 D41 -2.15468 0.00003 0.00043 0.00036 0.00079 -2.15389 D42 -0.00066 0.00000 -0.00001 -0.00003 -0.00004 -0.00070 D43 1.97452 0.00007 0.00087 0.00077 0.00163 1.97616 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.001664 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-1.585758D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4926 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5358 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.1122 -DE/DX = -0.0001 ! ! R4 R(1,16) 1.1122 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.3331 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4926 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.0906 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5358 -DE/DX = 0.0002 ! ! R10 R(4,10) 1.1122 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.1122 -DE/DX = -0.0001 ! ! R12 R(5,6) 1.5377 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.1093 -DE/DX = -0.0001 ! ! R14 R(5,14) 1.1093 -DE/DX = -0.0001 ! ! R15 R(6,12) 1.1093 -DE/DX = -0.0001 ! ! R16 R(6,13) 1.1093 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 116.6752 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.2895 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.2862 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.8818 -DE/DX = 0.0 ! ! A5 A(6,1,16) 108.8785 -DE/DX = 0.0 ! ! A6 A(7,1,16) 105.2315 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 124.4406 -DE/DX = 0.0 ! ! A8 A(1,2,8) 114.3463 -DE/DX = -0.0001 ! ! A9 A(3,2,8) 121.213 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 124.4403 -DE/DX = 0.0 ! ! A11 A(2,3,9) 121.2135 -DE/DX = 0.0001 ! ! A12 A(4,3,9) 114.3462 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 116.6752 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.2894 -DE/DX = 0.0 ! ! A15 A(3,4,15) 108.2857 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.8814 -DE/DX = 0.0 ! ! A17 A(5,4,15) 108.8791 -DE/DX = 0.0 ! ! A18 A(10,4,15) 105.2321 -DE/DX = 0.0001 ! ! A19 A(4,5,6) 118.8844 -DE/DX = 0.0 ! ! A20 A(4,5,11) 108.055 -DE/DX = 0.0 ! ! A21 A(4,5,14) 108.0551 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.9438 -DE/DX = 0.0 ! ! A23 A(6,5,14) 107.9423 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.1411 -DE/DX = 0.0001 ! ! A25 A(1,6,5) 118.8843 -DE/DX = 0.0 ! ! A26 A(1,6,12) 108.0552 -DE/DX = 0.0 ! ! A27 A(1,6,13) 108.0548 -DE/DX = 0.0 ! ! A28 A(5,6,12) 107.944 -DE/DX = 0.0 ! ! A29 A(5,6,13) 107.9422 -DE/DX = 0.0 ! ! A30 A(12,6,13) 105.1413 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -0.0102 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9871 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 123.1845 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -56.8182 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -123.1978 -DE/DX = 0.0 ! ! D6 D(16,1,2,8) 56.7995 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0345 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -123.3271 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) 123.3932 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -122.854 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) 113.7845 -DE/DX = 0.0001 ! ! D12 D(7,1,6,13) 0.5047 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) 122.9158 -DE/DX = 0.0 ! ! D14 D(16,1,6,12) -0.4457 -DE/DX = 0.0 ! ! D15 D(16,1,6,13) -113.7255 -DE/DX = -0.0001 ! ! D16 D(1,2,3,4) -0.0108 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 179.9923 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 179.9921 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -0.0048 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.006 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 123.2 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) -123.1819 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -179.9969 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -56.8029 -DE/DX = 0.0 ! ! D25 D(9,3,4,15) 56.8153 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0192 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -123.3419 -DE/DX = 0.0 ! ! D28 D(3,4,5,14) 123.3785 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -122.8687 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 113.7701 -DE/DX = 0.0001 ! ! D31 D(10,4,5,14) 0.4905 -DE/DX = 0.0 ! ! D32 D(15,4,5,6) 122.9003 -DE/DX = 0.0 ! ! D33 D(15,4,5,11) -0.4609 -DE/DX = 0.0 ! ! D34 D(15,4,5,14) -113.7404 -DE/DX = -0.0001 ! ! D35 D(4,5,6,1) -0.0391 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) 123.3773 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -123.4533 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 123.3769 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) -113.2067 -DE/DX = -0.0001 ! ! D40 D(11,5,6,13) -0.0373 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) -123.4539 -DE/DX = 0.0 ! ! D42 D(14,5,6,12) -0.0376 -DE/DX = 0.0 ! ! D43 D(14,5,6,13) 113.1318 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967927 -0.231874 0.000121 2 6 0 -0.479781 -0.116358 0.000482 3 6 0 0.186786 1.038075 -0.000006 4 6 0 -0.457162 2.384650 -0.001217 5 6 0 -1.992641 2.414602 -0.001788 6 6 0 -2.761521 1.082968 -0.000640 7 1 0 -2.270923 -0.835671 -0.883407 8 1 0 0.045360 -1.072182 0.001245 9 1 0 1.277123 1.061133 0.000421 10 1 0 -0.086481 2.949593 0.882204 11 1 0 -2.324774 3.000264 -0.883449 12 1 0 -3.435545 1.078252 0.880440 13 1 0 -3.435930 1.076994 -0.881421 14 1 0 -2.325393 3.002108 0.878409 15 1 0 -0.085891 2.948212 -0.885283 16 1 0 -2.271360 -0.834844 0.884075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492622 0.000000 3 C 2.501111 1.333052 0.000000 4 C 3.021358 2.501111 1.492626 0.000000 5 C 2.646591 2.948646 2.577738 1.535772 0.000000 6 C 1.535774 2.577736 2.948649 2.646592 1.537669 7 H 1.112205 2.122937 3.214289 3.799796 3.379196 8 H 2.181615 1.090583 2.114991 3.493167 4.038703 9 H 3.493167 2.114994 1.090581 2.181615 3.538820 10 H 3.799953 3.214370 2.122939 1.112204 2.168203 11 H 3.369680 3.728091 3.307353 2.155293 1.109342 12 H 2.155294 3.307258 3.728013 3.369682 2.155488 13 H 2.155292 3.307667 3.728602 3.370131 2.155465 14 H 3.370135 3.728521 3.307579 2.155292 1.109339 15 H 3.799861 3.214237 2.122897 1.112213 2.168179 16 H 1.112214 2.122902 3.214328 3.800026 3.379547 6 7 8 9 10 6 C 0.000000 7 H 2.168211 0.000000 8 H 3.538822 2.490726 0.000000 9 H 4.038704 4.119180 2.463386 0.000000 10 H 3.379282 4.713533 4.119241 2.490630 0.000000 11 H 2.155487 3.836312 4.794270 4.185106 2.851325 12 H 1.109338 2.851421 4.184979 4.794160 3.836425 13 H 1.109341 2.239538 4.185383 4.794869 4.223246 14 H 2.155466 4.223211 4.794760 4.185256 2.239531 15 H 3.379457 4.369455 4.119068 2.490652 1.767488 16 H 2.168175 1.767483 2.490564 4.119139 4.369859 11 12 13 14 15 11 H 0.000000 12 H 2.835356 0.000000 13 H 2.221179 1.761861 0.000000 14 H 1.761860 2.221185 2.834847 0.000000 15 H 2.239488 4.223116 3.837217 2.851120 0.000000 16 H 4.223156 2.239481 2.851021 3.837336 4.713641 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 1.510678 0.099669 -0.000128 2 6 0 0.666522 1.330653 -0.000049 3 6 0 -0.666530 1.330652 0.000113 4 6 0 -1.510680 0.099659 0.000008 5 6 0 -0.768831 -1.245055 -0.000165 6 6 0 0.768838 -1.245052 0.000233 7 1 0 2.184648 0.138690 -0.884007 8 1 0 1.231686 2.263371 -0.000089 9 1 0 -1.231700 2.263363 0.000289 10 1 0 -2.184846 0.138681 0.883736 11 1 0 -1.110372 -1.826031 -0.881332 12 1 0 1.110384 -1.825906 0.881474 13 1 0 1.110807 -1.826605 -0.880387 14 1 0 -1.110800 -1.826494 0.880527 15 1 0 -2.184807 0.138885 -0.883752 16 1 0 2.185013 0.138896 0.883475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941949 4.4656349 2.3994742 ********************************************************************** 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 -- -1.06309 -0.95793 -0.95144 -0.79785 -0.76841 Alpha occ. eigenvalues -- -0.60945 -0.59936 -0.59497 -0.52381 -0.52045 Alpha occ. eigenvalues -- -0.48198 -0.47429 -0.46810 -0.41905 -0.40551 Alpha occ. eigenvalues -- -0.40052 -0.34290 Alpha virt. eigenvalues -- 0.05769 0.14968 0.15525 0.17291 0.17307 Alpha virt. eigenvalues -- 0.18925 0.19554 0.20799 0.22093 0.22308 Alpha virt. eigenvalues -- 0.22941 0.23367 0.23849 0.23863 0.24171 Alpha virt. eigenvalues -- 0.24272 0.24714 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06309 -0.95793 -0.95144 -0.79785 -0.76841 1 1 C 1S 0.35457 0.46642 0.01961 0.36970 0.06024 2 1PX -0.08805 0.01385 -0.02387 0.13930 0.00621 3 1PY -0.00778 -0.00436 0.18658 0.01873 0.29591 4 1PZ 0.00002 0.00002 -0.00001 -0.00003 -0.00006 5 2 C 1S 0.35071 0.20000 0.43798 -0.19653 0.28104 6 1PX -0.06227 0.16200 -0.13148 0.23233 0.20988 7 1PY -0.08897 -0.07881 0.04966 -0.17550 0.01222 8 1PZ 0.00001 -0.00001 0.00002 -0.00004 -0.00004 9 3 C 1S 0.35071 -0.19999 0.43798 -0.19653 -0.28104 10 1PX 0.06227 0.16200 0.13148 -0.23233 0.20988 11 1PY -0.08897 0.07881 0.04966 -0.17550 -0.01222 12 1PZ -0.00002 0.00000 -0.00002 0.00000 -0.00003 13 4 C 1S 0.35457 -0.46642 0.01962 0.36970 -0.06024 14 1PX 0.08805 0.01385 0.02387 -0.13930 0.00622 15 1PY -0.00778 0.00436 0.18658 0.01873 -0.29591 16 1PZ -0.00001 0.00001 0.00001 0.00000 -0.00006 17 5 C 1S 0.36348 -0.23574 -0.37736 -0.19351 0.34720 18 1PX 0.04187 0.14755 -0.06963 -0.16669 -0.18859 19 1PY 0.06842 -0.07767 0.06974 0.17318 -0.05457 20 1PZ 0.00002 0.00000 -0.00002 -0.00002 -0.00007 21 6 C 1S 0.36348 0.23574 -0.37737 -0.19352 -0.34719 22 1PX -0.04187 0.14755 0.06963 0.16669 -0.18860 23 1PY 0.06842 0.07767 0.06974 0.17318 0.05457 24 1PZ -0.00003 -0.00001 0.00001 -0.00002 -0.00007 25 7 H 1S 0.13730 0.21468 0.00403 0.21232 0.03368 26 8 H 1S 0.11436 0.10060 0.18895 -0.10472 0.19901 27 9 H 1S 0.11436 -0.10059 0.18895 -0.10472 -0.19901 28 10 H 1S 0.13729 -0.21468 0.00403 0.21232 -0.03368 29 11 H 1S 0.14551 -0.10981 -0.18000 -0.10910 0.20571 30 12 H 1S 0.14551 0.10980 -0.18000 -0.10911 -0.20570 31 13 H 1S 0.14550 0.10981 -0.18002 -0.10912 -0.20570 32 14 H 1S 0.14550 -0.10982 -0.18001 -0.10912 0.20570 33 15 H 1S 0.13730 -0.21469 0.00404 0.21232 -0.03366 34 16 H 1S 0.13730 0.21469 0.00403 0.21232 0.03366 6 7 8 9 10 O O O O O Eigenvalues -- -0.60945 -0.59936 -0.59497 -0.52381 -0.52045 1 1 C 1S -0.00875 -0.21157 0.00112 -0.00002 -0.01072 2 1PX 0.31820 -0.21667 0.00116 -0.00029 -0.08780 3 1PY 0.01879 0.06779 -0.00024 0.00093 0.37889 4 1PZ 0.00001 0.00183 0.33401 -0.47208 0.00116 5 2 C 1S 0.00625 0.27081 -0.00143 0.00007 0.01570 6 1PX 0.19929 0.16983 -0.00087 0.00098 0.40399 7 1PY 0.37833 0.15035 -0.00088 -0.00036 -0.14057 8 1PZ 0.00001 0.00078 0.15486 -0.08940 0.00015 9 3 C 1S 0.00627 -0.27081 0.00142 0.00002 0.01570 10 1PX -0.19930 0.16981 -0.00088 -0.00096 -0.40398 11 1PY 0.37834 -0.15032 0.00076 -0.00040 -0.14057 12 1PZ 0.00007 0.00074 0.15486 0.08940 -0.00023 13 4 C 1S -0.00877 0.21157 -0.00111 0.00001 -0.01073 14 1PX -0.31818 -0.21670 0.00121 0.00017 0.08779 15 1PY 0.01879 -0.06778 0.00026 0.00092 0.37889 16 1PZ 0.00006 0.00170 0.33402 0.47208 -0.00120 17 5 C 1S -0.00728 -0.20522 0.00110 0.00002 0.01947 18 1PX -0.12703 0.07305 -0.00049 0.00101 0.37151 19 1PY -0.24699 0.16346 -0.00087 -0.00037 -0.13158 20 1PZ 0.00003 0.00234 0.43236 0.26564 -0.00064 21 6 C 1S -0.00730 0.20522 -0.00110 0.00006 0.01948 22 1PX 0.12703 0.07306 -0.00050 -0.00101 -0.37151 23 1PY -0.24697 -0.16348 0.00099 -0.00044 -0.13158 24 1PZ 0.00007 0.00241 0.43236 -0.26565 0.00068 25 7 H 1S 0.12757 -0.18634 -0.17932 0.27393 -0.03554 26 8 H 1S 0.28421 0.28181 -0.00154 0.00020 0.07843 27 9 H 1S 0.28423 -0.28179 0.00148 0.00014 0.07843 28 10 H 1S 0.12763 0.18630 0.17928 0.27396 -0.03557 29 11 H 1S 0.11152 -0.16945 -0.23631 -0.15571 -0.02319 30 12 H 1S 0.11154 0.16948 0.23628 -0.15568 -0.02318 31 13 H 1S 0.11160 0.16695 -0.23806 0.15552 -0.02402 32 14 H 1S 0.11165 -0.16696 0.23804 0.15548 -0.02401 33 15 H 1S 0.12756 0.18446 -0.18130 -0.27406 -0.03412 34 16 H 1S 0.12765 -0.18441 0.18125 -0.27408 -0.03416 11 12 13 14 15 O O O O O Eigenvalues -- -0.48198 -0.47429 -0.46810 -0.41905 -0.40551 1 1 C 1S 0.01855 0.00004 -0.10229 0.00625 -0.00313 2 1PX -0.11420 -0.00030 0.47165 0.32580 0.00244 3 1PY -0.23657 0.00007 0.02635 0.00480 0.40446 4 1PZ 0.00012 0.35188 0.00019 0.00009 -0.00019 5 2 C 1S -0.05873 0.00009 -0.04946 -0.03625 -0.00912 6 1PX 0.18618 0.00002 -0.01048 -0.29623 0.01740 7 1PY 0.28666 -0.00031 0.28637 0.06416 -0.33567 8 1PZ 0.00011 0.30146 0.00020 0.00009 0.00003 9 3 C 1S -0.05873 -0.00002 0.04946 -0.03625 0.00912 10 1PX -0.18618 0.00009 -0.01048 0.29623 0.01742 11 1PY 0.28666 -0.00003 -0.28638 0.06414 0.33568 12 1PZ 0.00020 0.30145 0.00017 -0.00003 0.00017 13 4 C 1S 0.01855 -0.00006 0.10229 0.00625 0.00313 14 1PX 0.11421 -0.00037 0.47164 -0.32580 0.00242 15 1PY -0.23657 0.00016 -0.02634 0.00482 -0.40446 16 1PZ 0.00017 0.35187 0.00025 -0.00008 0.00010 17 5 C 1S 0.09761 -0.00007 0.04447 0.01451 0.00263 18 1PX 0.18336 0.00002 -0.00577 0.45804 -0.04492 19 1PY 0.40246 -0.00036 0.28229 -0.00781 0.34219 20 1PZ -0.00011 -0.33187 -0.00018 0.00010 -0.00030 21 6 C 1S 0.09761 -0.00001 -0.04447 0.01451 -0.00263 22 1PX -0.18336 0.00018 -0.00578 -0.45804 -0.04494 23 1PY 0.40246 0.00000 -0.28230 -0.00778 -0.34220 24 1PZ -0.00021 -0.33187 -0.00019 -0.00011 0.00028 25 7 H 1S -0.04836 -0.21307 0.16826 0.16720 0.01144 26 8 H 1S 0.23128 -0.00015 0.16449 -0.11078 -0.25597 27 9 H 1S 0.23128 -0.00003 -0.16450 -0.11079 0.25596 28 10 H 1S -0.04820 0.21306 -0.16829 0.16726 -0.01123 29 11 H 1S -0.15328 0.20571 -0.09018 -0.10553 -0.13838 30 12 H 1S -0.15343 -0.20559 0.09015 -0.10555 0.13873 31 13 H 1S -0.15343 0.20552 0.09053 -0.10555 0.13853 32 14 H 1S -0.15359 -0.20540 -0.09050 -0.10554 -0.13890 33 15 H 1S -0.04843 -0.21277 -0.16859 0.16736 -0.01143 34 16 H 1S -0.04827 0.21277 0.16863 0.16742 0.01125 16 17 18 19 20 O O V V V Eigenvalues -- -0.40052 -0.34290 0.05769 0.14968 0.15525 1 1 C 1S 0.00003 -0.00001 0.00001 -0.07624 -0.08350 2 1PX -0.00009 -0.00002 -0.00002 0.07883 0.23533 3 1PY 0.00021 -0.00005 0.00001 0.46763 -0.01317 4 1PZ 0.24619 -0.22374 -0.01525 -0.00007 -0.00001 5 2 C 1S 0.00000 0.00000 -0.00001 -0.06199 0.08668 6 1PX 0.00010 0.00007 0.00007 -0.07670 0.18461 7 1PY -0.00022 0.00003 0.00000 0.21333 -0.12031 8 1PZ 0.06033 0.61919 0.69160 0.00001 -0.00001 9 3 C 1S 0.00001 0.00000 -0.00001 -0.06200 -0.08667 10 1PX -0.00007 0.00007 -0.00007 0.07672 0.18461 11 1PY 0.00022 -0.00011 0.00009 0.21334 0.12030 12 1PZ -0.06033 0.61919 -0.69160 0.00004 -0.00002 13 4 C 1S 0.00002 0.00001 0.00001 -0.07623 0.08351 14 1PX 0.00009 0.00000 0.00002 -0.07881 0.23534 15 1PY -0.00027 0.00006 0.00002 0.46763 0.01312 16 1PZ -0.24619 -0.22374 0.01526 0.00005 0.00002 17 5 C 1S 0.00002 -0.00002 0.00000 0.11692 0.13082 18 1PX -0.00010 -0.00002 -0.00001 -0.12357 0.56077 19 1PY 0.00020 -0.00004 0.00001 0.37160 -0.04337 20 1PZ 0.44575 0.05375 -0.00468 0.00005 0.00012 21 6 C 1S 0.00001 0.00000 -0.00001 0.11691 -0.13083 22 1PX 0.00005 -0.00002 -0.00001 0.12362 0.56075 23 1PY -0.00024 0.00001 -0.00002 0.37161 0.04333 24 1PZ -0.44575 0.05375 0.00468 -0.00009 0.00011 25 7 H 1S -0.16562 0.17415 0.10349 -0.00896 -0.11646 26 8 H 1S -0.00013 0.00004 -0.00001 -0.15532 -0.09724 27 9 H 1S 0.00020 -0.00003 -0.00002 -0.15531 0.09726 28 10 H 1S -0.16561 -0.17412 0.10347 -0.00896 0.11649 29 11 H 1S -0.30200 -0.03877 0.00268 0.10658 0.07531 30 12 H 1S -0.30184 0.03879 0.00269 0.10657 -0.07532 31 13 H 1S 0.30187 -0.03877 -0.00267 0.10667 -0.07536 32 14 H 1S 0.30173 0.03879 -0.00268 0.10667 0.07534 33 15 H 1S 0.16552 0.17414 -0.10349 -0.00895 0.11654 34 16 H 1S 0.16550 -0.17412 -0.10348 -0.00896 -0.11657 21 22 23 24 25 V V V V V Eigenvalues -- 0.17291 0.17307 0.18925 0.19554 0.20799 1 1 C 1S -0.24972 -0.06936 -0.14790 -0.00011 0.00001 2 1PX 0.42717 0.08126 0.30537 0.00031 0.00007 3 1PY -0.09768 0.47018 -0.12944 -0.00001 0.00002 4 1PZ -0.00007 -0.00009 -0.00022 0.24351 0.38748 5 2 C 1S 0.17955 -0.14426 0.10064 0.00005 -0.00003 6 1PX 0.14237 -0.08580 0.33605 0.00025 0.00001 7 1PY -0.33393 0.18753 -0.14804 -0.00007 0.00001 8 1PZ 0.00001 0.00003 -0.00002 -0.02490 -0.08730 9 3 C 1S 0.18014 0.14352 -0.10063 -0.00002 0.00000 10 1PX -0.14273 -0.08522 0.33604 0.00024 0.00005 11 1PY -0.33470 -0.18617 0.14803 0.00005 -0.00003 12 1PZ -0.00004 -0.00002 -0.00001 -0.02490 0.08730 13 4 C 1S -0.24944 0.07039 0.14789 0.00009 0.00000 14 1PX -0.42684 0.08301 0.30536 0.00021 0.00001 15 1PY -0.09961 -0.46978 0.12943 -0.00002 0.00004 16 1PZ -0.00004 -0.00008 -0.00013 0.24350 -0.38746 17 5 C 1S 0.11195 -0.20119 -0.22414 -0.00020 0.00000 18 1PX -0.06058 0.07611 -0.32352 -0.00033 0.00005 19 1PY 0.20665 -0.39488 -0.18113 -0.00029 0.00004 20 1PZ 0.00003 -0.00015 -0.00039 0.36167 -0.23709 21 6 C 1S 0.11276 0.20073 0.22414 0.00021 0.00000 22 1PX 0.06091 0.07586 -0.32352 -0.00033 -0.00010 23 1PY 0.20826 0.39403 0.18113 0.00035 0.00007 24 1PZ 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1PZ -0.03350 0.00001 0.00004 -0.04931 -0.00002 9 3 C 1S 0.00015 -0.21367 -0.43863 -0.00025 0.07006 10 1PX -0.00022 0.15558 -0.25433 0.00019 0.34004 11 1PY 0.00020 -0.20409 -0.01104 -0.00020 -0.39344 12 1PZ -0.03350 -0.00011 0.00003 0.04931 -0.00009 13 4 C 1S 0.00017 -0.18057 0.29356 -0.00002 -0.02477 14 1PX -0.00016 0.14506 -0.05097 0.00003 -0.20031 15 1PY -0.00006 0.03098 0.03808 0.00015 -0.01495 16 1PZ 0.39404 0.00052 -0.00001 -0.25723 0.00007 17 5 C 1S 0.00016 -0.16824 -0.02405 -0.00001 -0.00926 18 1PX -0.00004 0.06632 0.04702 -0.00012 0.03288 19 1PY -0.00004 0.14417 -0.09175 -0.00002 0.11180 20 1PZ -0.26312 -0.00040 -0.00002 0.41775 -0.00004 21 6 C 1S 0.00016 -0.16824 0.02405 0.00004 0.00892 22 1PX 0.00008 -0.06632 0.04702 0.00013 0.03272 23 1PY -0.00027 0.14418 0.09175 -0.00012 -0.11159 24 1PZ -0.26314 -0.00010 0.00007 -0.41775 0.00007 25 7 H 1S 0.30709 0.18387 0.21786 0.18534 0.08257 26 8 H 1S -0.00035 0.38351 -0.21542 0.00025 -0.38593 27 9 H 1S -0.00037 0.38351 0.21541 0.00039 0.38505 28 10 H 1S -0.30743 0.18329 -0.21789 0.18528 -0.08198 29 11 H 1S -0.20703 0.18106 -0.00087 0.30684 0.06180 30 12 H 1S 0.20670 0.18144 0.00079 0.30679 -0.06158 31 13 H 1S -0.20704 0.18140 0.00092 -0.30681 -0.06155 32 14 H 1S 0.20668 0.18178 -0.00085 -0.30676 0.06191 33 15 H 1S 0.30706 0.18408 -0.21790 -0.18524 -0.08188 34 16 H 1S -0.30738 0.18351 0.21792 -0.18517 0.08263 31 32 33 34 V V V V Eigenvalues -- 0.23863 0.24171 0.24272 0.24714 1 1 C 1S 0.28640 -0.23221 -0.06102 -0.31522 2 1PX 0.14700 -0.11338 0.00737 -0.17924 3 1PY 0.15155 0.11200 0.05954 -0.02285 4 1PZ -0.00014 -0.00005 -0.00002 0.00006 5 2 C 1S -0.23941 -0.04895 -0.03528 -0.26133 6 1PX -0.21868 -0.03287 -0.04187 0.25272 7 1PY -0.08733 -0.05457 -0.07819 -0.20958 8 1PZ 0.00004 0.00002 0.00001 -0.00004 9 3 C 1S -0.23922 -0.04894 0.03528 0.26134 10 1PX 0.21962 0.03290 -0.04187 0.25271 11 1PY -0.08842 -0.05459 0.07819 0.20958 12 1PZ -0.00005 -0.00002 0.00001 -0.00001 13 4 C 1S 0.28634 -0.23221 0.06101 0.31522 14 1PX -0.14756 0.11337 0.00738 -0.17924 15 1PY 0.15151 0.11200 -0.05954 0.02285 16 1PZ 0.00012 0.00007 0.00000 0.00001 17 5 C 1S 0.11219 0.33268 -0.41004 0.05693 18 1PX -0.05350 -0.20445 0.04308 0.07237 19 1PY -0.07271 -0.11353 0.21776 -0.09423 20 1PZ -0.00017 -0.00015 0.00004 0.00001 21 6 C 1S 0.11222 0.33267 0.41005 -0.05694 22 1PX 0.05359 0.20445 0.04309 0.07237 23 1PY -0.07302 -0.11353 -0.21776 0.09424 24 1PZ 0.00018 0.00017 0.00011 -0.00003 25 7 H 1S -0.24282 0.19598 0.04418 0.25512 26 8 H 1S 0.31965 0.07782 0.09345 0.20078 27 9 H 1S 0.32073 0.07784 -0.09345 -0.20079 28 10 H 1S -0.24306 0.19598 -0.04418 -0.25512 29 11 H 1S -0.09764 -0.28812 0.35601 -0.04512 30 12 H 1S -0.09782 -0.28812 -0.35605 0.04514 31 13 H 1S -0.09762 -0.28800 -0.35601 0.04512 32 14 H 1S -0.09744 -0.28802 0.35604 -0.04513 33 15 H 1S -0.24291 0.19604 -0.04418 -0.25509 34 16 H 1S -0.24268 0.19605 0.04420 0.25508 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.07954 2 1PX 0.04463 1.05102 3 1PY -0.00654 0.00127 0.98316 4 1PZ 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1.01978 13 4 C 1S -0.37523 -0.00002 1.07954 14 1PX -0.40749 -0.00001 -0.04463 1.05102 15 1PY -0.44212 -0.00004 -0.00654 -0.00127 0.98316 16 1PZ -0.00007 0.15265 0.00000 0.00000 -0.00002 17 5 C 1S 0.00496 0.00000 0.20374 0.24949 -0.36946 18 1PX -0.01350 -0.00001 -0.17497 -0.09559 0.30117 19 1PY 0.02180 0.00000 0.40938 0.39247 -0.55027 20 1PZ 0.00000 -0.00590 0.00006 0.00006 -0.00009 21 6 C 1S 0.02024 -0.00001 0.00303 -0.00788 -0.00110 22 1PX -0.02842 -0.00001 0.00403 0.02443 -0.02188 23 1PY 0.00583 -0.00001 -0.00680 0.00393 0.01418 24 1PZ -0.00001 0.00667 -0.00001 0.00000 0.00001 25 7 H 1S 0.00143 0.10041 0.00509 0.00349 -0.00078 26 8 H 1S 0.00677 0.00000 0.04509 0.05330 0.06771 27 9 H 1S 0.68635 0.00012 -0.02187 -0.02081 -0.01885 28 10 H 1S 0.00167 0.03753 0.50156 -0.48782 0.02107 29 11 H 1S -0.02900 0.01105 -0.00589 -0.00747 0.00138 30 12 H 1S -0.00283 0.00616 0.01985 0.01946 -0.03262 31 13 H 1S -0.00283 -0.00615 0.01988 0.01949 -0.03267 32 14 H 1S -0.02901 -0.01105 -0.00589 -0.00747 0.00138 33 15 H 1S 0.00167 -0.03755 0.50155 -0.48780 0.02123 34 16 H 1S 0.00146 -0.10040 0.00509 0.00349 -0.00079 16 17 18 19 20 16 1PZ 1.13783 17 5 C 1S -0.00004 1.08472 18 1PX 0.00004 -0.01835 0.99339 19 1PY -0.00007 -0.03457 0.03125 1.02482 20 1PZ 0.06256 -0.00001 -0.00002 -0.00002 1.13844 21 6 C 1S 0.00000 0.20385 0.44417 0.04836 0.00012 22 1PX 0.00001 -0.44418 -0.73448 -0.05617 -0.00022 23 1PY 0.00001 0.04836 0.05617 0.09473 0.00000 24 1PZ -0.00010 -0.00012 -0.00022 -0.00001 0.06141 25 7 H 1S -0.00798 0.02007 0.03798 0.00276 0.00213 26 8 H 1S 0.00001 0.01029 0.00446 0.00507 0.00000 27 9 H 1S 0.00000 0.03351 -0.02933 0.06010 0.00001 28 10 H 1S 0.68842 -0.00649 -0.00321 -0.00770 -0.00616 29 11 H 1S 0.00529 0.50318 -0.24611 -0.41984 -0.69764 30 12 H 1S -0.00185 -0.00658 -0.00414 -0.00747 -0.00609 31 13 H 1S 0.00184 -0.00659 -0.00413 -0.00749 0.00607 32 14 H 1S -0.00529 0.50319 -0.24645 -0.42021 0.69729 33 15 H 1S -0.68844 -0.00649 -0.00322 -0.00769 0.00615 34 16 H 1S 0.00798 0.02010 0.03803 0.00276 -0.00211 21 22 23 24 25 21 6 C 1S 1.08472 22 1PX 0.01835 0.99339 23 1PY -0.03457 -0.03125 1.02482 24 1PZ 0.00002 -0.00002 0.00003 1.13844 25 7 H 1S -0.00649 0.00320 -0.00769 0.00617 0.86502 26 8 H 1S 0.03351 0.02933 0.06010 -0.00002 -0.00216 27 9 H 1S 0.01029 -0.00446 0.00507 -0.00001 -0.00562 28 10 H 1S 0.02008 -0.03799 0.00276 -0.00213 -0.00798 29 11 H 1S -0.00658 0.00414 -0.00747 0.00609 -0.00353 30 12 H 1S 0.50319 0.24611 -0.41975 0.69769 0.03653 31 13 H 1S 0.50319 0.24645 -0.42030 -0.69724 -0.02389 32 14 H 1S -0.00659 0.00413 -0.00749 -0.00607 -0.00188 33 15 H 1S 0.02009 -0.03802 0.00276 0.00211 0.01470 34 16 H 1S -0.00650 0.00322 -0.00770 -0.00615 0.02242 26 27 28 29 30 26 8 H 1S 0.86830 27 9 H 1S -0.01855 0.86830 28 10 H 1S -0.00562 -0.00217 0.86502 29 11 H 1S 0.00647 -0.00598 0.03652 0.87710 30 12 H 1S -0.00598 0.00646 -0.00354 0.03692 0.87710 31 13 H 1S -0.00599 0.00647 -0.00188 -0.02440 0.01575 32 14 H 1S 0.00647 -0.00599 -0.02389 0.01575 -0.02440 33 15 H 1S -0.00562 -0.00217 0.02242 -0.02389 -0.00187 34 16 H 1S -0.00218 -0.00562 0.01470 -0.00188 -0.02389 31 32 33 34 31 13 H 1S 0.87710 32 14 H 1S 0.03686 0.87710 33 15 H 1S -0.00354 0.03650 0.86502 34 16 H 1S 0.03649 -0.00355 -0.00798 0.86503 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.07954 2 1PX 0.00000 1.05102 3 1PY 0.00000 0.00000 0.98316 4 1PZ 0.00000 0.00000 0.00000 1.13783 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10669 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00005 7 1PY 0.00000 1.02802 8 1PZ 0.00000 0.00000 1.01978 9 3 C 1S 0.00000 0.00000 0.00000 1.10669 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00005 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02802 12 1PZ 0.00000 1.01978 13 4 C 1S 0.00000 0.00000 1.07954 14 1PX 0.00000 0.00000 0.00000 1.05102 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98316 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.13783 17 5 C 1S 0.00000 1.08472 18 1PX 0.00000 0.00000 0.99339 19 1PY 0.00000 0.00000 0.00000 1.02482 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13844 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08472 22 1PX 0.00000 0.99339 23 1PY 0.00000 0.00000 1.02482 24 1PZ 0.00000 0.00000 0.00000 1.13844 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86502 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86830 27 9 H 1S 0.00000 0.86830 28 10 H 1S 0.00000 0.00000 0.86502 29 11 H 1S 0.00000 0.00000 0.00000 0.87710 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87710 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87710 32 14 H 1S 0.00000 0.87710 33 15 H 1S 0.00000 0.00000 0.86502 34 16 H 1S 0.00000 0.00000 0.00000 0.86503 Gross orbital populations: 1 1 1 C 1S 1.07954 2 1PX 1.05102 3 1PY 0.98316 4 1PZ 1.13783 5 2 C 1S 1.10669 6 1PX 1.00005 7 1PY 1.02802 8 1PZ 1.01978 9 3 C 1S 1.10669 10 1PX 1.00005 11 1PY 1.02802 12 1PZ 1.01978 13 4 C 1S 1.07954 14 1PX 1.05102 15 1PY 0.98316 16 1PZ 1.13783 17 5 C 1S 1.08472 18 1PX 0.99339 19 1PY 1.02482 20 1PZ 1.13844 21 6 C 1S 1.08472 22 1PX 0.99339 23 1PY 1.02482 24 1PZ 1.13844 25 7 H 1S 0.86502 26 8 H 1S 0.86830 27 9 H 1S 0.86830 28 10 H 1S 0.86502 29 11 H 1S 0.87710 30 12 H 1S 0.87710 31 13 H 1S 0.87710 32 14 H 1S 0.87710 33 15 H 1S 0.86502 34 16 H 1S 0.86503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.251547 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154540 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154541 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.251547 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.241369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.241368 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865022 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868299 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868298 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865025 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877098 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877097 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877102 0.000000 0.000000 0.000000 14 H 0.000000 0.877101 0.000000 0.000000 15 H 0.000000 0.000000 0.865022 0.000000 16 H 0.000000 0.000000 0.000000 0.865025 Mulliken charges: 1 1 C -0.251547 2 C -0.154540 3 C -0.154541 4 C -0.251547 5 C -0.241369 6 C -0.241368 7 H 0.134978 8 H 0.131701 9 H 0.131702 10 H 0.134975 11 H 0.122902 12 H 0.122903 13 H 0.122898 14 H 0.122899 15 H 0.134978 16 H 0.134975 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018406 2 C -0.022839 3 C -0.022840 4 C 0.018406 5 C 0.004433 6 C 0.004433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4606 Z= -0.0001 Tot= 0.4606 N-N= 1.453810314791D+02 E-N=-2.488576480698D+02 KE=-2.114059182209D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.063091 -1.092545 2 O -0.957929 -0.985602 3 O -0.951445 -0.970266 4 O -0.797854 -0.804523 5 O -0.768414 -0.779655 6 O -0.609449 -0.603117 7 O -0.599359 -0.638882 8 O -0.594970 -0.606856 9 O -0.523807 -0.546398 10 O -0.520455 -0.465219 11 O -0.481978 -0.480374 12 O -0.474288 -0.496412 13 O -0.468104 -0.468439 14 O -0.419049 -0.411120 15 O -0.405514 -0.406079 16 O -0.400523 -0.444304 17 O -0.342902 -0.370506 18 V 0.057685 -0.250554 19 V 0.149683 -0.187545 20 V 0.155254 -0.188404 21 V 0.172912 -0.189751 22 V 0.173067 -0.170273 23 V 0.189246 -0.176058 24 V 0.195538 -0.251073 25 V 0.207993 -0.233912 26 V 0.220927 -0.220794 27 V 0.223083 -0.238874 28 V 0.229407 -0.226439 29 V 0.233674 -0.207538 30 V 0.238493 -0.173343 31 V 0.238627 -0.224495 32 V 0.241708 -0.232001 33 V 0.242718 -0.240140 34 V 0.247145 -0.196566 Total kinetic energy from orbitals=-2.114059182209D+01 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RPM6|ZDO|C6H10|YG5515|15-Mar-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,-1.9679266662,-0.2318735414,0.00012 05154|C,-0.4797811286,-0.1163582803,0.0004824717|C,0.1867857423,1.0380 749762,-0.0000056939|C,-0.4571617862,2.3846495036,-0.0012171894|C,-1.9 926414071,2.4146018597,-0.0017875085|C,-2.7615214881,1.0829680143,-0.0 006399686|H,-2.2709228738,-0.8356708209,-0.883407486|H,0.0453601163,-1 .0721817175,0.0012446822|H,1.2771231204,1.0611327229,0.0004213628|H,-0 .0864805777,2.9495931774,0.8822037989|H,-2.3247736452,3.000263558,-0.8 834492346|H,-3.4355450451,1.0782519603,0.8804395281|H,-3.4359297785,1. 0769939862,-0.881420923|H,-2.3253927016,3.0021076087,0.8784093532|H,-0 .0858910282,2.9482119026,-0.8852832784|H,-2.2713599727,-0.83484409,0.8 840747902||Version=EM64W-G09RevD.01|State=1-A|HF=0.0027784|RMSD=2.192e -009|RMSF=1.644e-004|Dipole=-0.1569474,0.0906159,-0.0001261|PG=C01 [X( C6H10)]||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 16:19:11 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\product start.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9679266662,-0.2318735414,0.0001205154 C,0,-0.4797811286,-0.1163582803,0.0004824717 C,0,0.1867857423,1.0380749762,-0.0000056939 C,0,-0.4571617862,2.3846495036,-0.0012171894 C,0,-1.9926414071,2.4146018597,-0.0017875085 C,0,-2.7615214881,1.0829680143,-0.0006399686 H,0,-2.2709228738,-0.8356708209,-0.883407486 H,0,0.0453601163,-1.0721817175,0.0012446822 H,0,1.2771231204,1.0611327229,0.0004213628 H,0,-0.0864805777,2.9495931774,0.8822037989 H,0,-2.3247736452,3.000263558,-0.8834492346 H,0,-3.4355450451,1.0782519603,0.8804395281 H,0,-3.4359297785,1.0769939862,-0.881420923 H,0,-2.3253927016,3.0021076087,0.8784093532 H,0,-0.0858910282,2.9482119026,-0.8852832784 H,0,-2.2713599727,-0.83484409,0.8840747902 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4926 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5358 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1122 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.1122 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3331 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4926 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0906 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5358 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1122 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.1122 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5377 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1093 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1093 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1093 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1093 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.6752 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.2895 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 108.2862 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.8818 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 108.8785 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 105.2315 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.4406 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 114.3463 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 121.213 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 124.4403 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 121.2135 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 114.3462 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.6752 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.2894 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 108.2857 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 108.8814 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 108.8791 calculate D2E/DX2 analytically ! ! A18 A(10,4,15) 105.2321 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 118.8844 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 108.055 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 108.0551 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.9438 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 107.9423 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.1411 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 118.8843 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 108.0552 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 108.0548 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 107.944 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 107.9422 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 105.1413 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0102 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9871 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 123.1845 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -56.8182 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -123.1978 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,8) 56.7995 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0345 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -123.3271 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) 123.3932 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -122.854 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) 113.7845 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,13) 0.5047 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,5) 122.9158 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,12) -0.4457 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,13) -113.7255 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0108 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 179.9923 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 179.9921 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) -0.0048 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.006 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 123.2 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,15) -123.1819 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -179.9969 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -56.8029 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,15) 56.8153 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.0192 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -123.3419 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,14) 123.3785 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -122.8687 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 113.7701 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,14) 0.4905 calculate D2E/DX2 analytically ! ! D32 D(15,4,5,6) 122.9003 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,11) -0.4609 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,14) -113.7404 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -0.0391 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) 123.3773 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -123.4533 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) 123.3769 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) -113.2067 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,13) -0.0373 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,1) -123.4539 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,12) -0.0376 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,13) 113.1318 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967927 -0.231874 0.000121 2 6 0 -0.479781 -0.116358 0.000482 3 6 0 0.186786 1.038075 -0.000006 4 6 0 -0.457162 2.384650 -0.001217 5 6 0 -1.992641 2.414602 -0.001788 6 6 0 -2.761521 1.082968 -0.000640 7 1 0 -2.270923 -0.835671 -0.883407 8 1 0 0.045360 -1.072182 0.001245 9 1 0 1.277123 1.061133 0.000421 10 1 0 -0.086481 2.949593 0.882204 11 1 0 -2.324774 3.000264 -0.883449 12 1 0 -3.435545 1.078252 0.880440 13 1 0 -3.435930 1.076994 -0.881421 14 1 0 -2.325393 3.002108 0.878409 15 1 0 -0.085891 2.948212 -0.885283 16 1 0 -2.271360 -0.834844 0.884075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492622 0.000000 3 C 2.501111 1.333052 0.000000 4 C 3.021358 2.501111 1.492626 0.000000 5 C 2.646591 2.948646 2.577738 1.535772 0.000000 6 C 1.535774 2.577736 2.948649 2.646592 1.537669 7 H 1.112205 2.122937 3.214289 3.799796 3.379196 8 H 2.181615 1.090583 2.114991 3.493167 4.038703 9 H 3.493167 2.114994 1.090581 2.181615 3.538820 10 H 3.799953 3.214370 2.122939 1.112204 2.168203 11 H 3.369680 3.728091 3.307353 2.155293 1.109342 12 H 2.155294 3.307258 3.728013 3.369682 2.155488 13 H 2.155292 3.307667 3.728602 3.370131 2.155465 14 H 3.370135 3.728521 3.307579 2.155292 1.109339 15 H 3.799861 3.214237 2.122897 1.112213 2.168179 16 H 1.112214 2.122902 3.214328 3.800026 3.379547 6 7 8 9 10 6 C 0.000000 7 H 2.168211 0.000000 8 H 3.538822 2.490726 0.000000 9 H 4.038704 4.119180 2.463386 0.000000 10 H 3.379282 4.713533 4.119241 2.490630 0.000000 11 H 2.155487 3.836312 4.794270 4.185106 2.851325 12 H 1.109338 2.851421 4.184979 4.794160 3.836425 13 H 1.109341 2.239538 4.185383 4.794869 4.223246 14 H 2.155466 4.223211 4.794760 4.185256 2.239531 15 H 3.379457 4.369455 4.119068 2.490652 1.767488 16 H 2.168175 1.767483 2.490564 4.119139 4.369859 11 12 13 14 15 11 H 0.000000 12 H 2.835356 0.000000 13 H 2.221179 1.761861 0.000000 14 H 1.761860 2.221185 2.834847 0.000000 15 H 2.239488 4.223116 3.837217 2.851120 0.000000 16 H 4.223156 2.239481 2.851021 3.837336 4.713641 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 1.510678 0.099669 -0.000128 2 6 0 0.666522 1.330653 -0.000049 3 6 0 -0.666530 1.330652 0.000113 4 6 0 -1.510680 0.099659 0.000008 5 6 0 -0.768831 -1.245055 -0.000165 6 6 0 0.768838 -1.245052 0.000233 7 1 0 2.184648 0.138690 -0.884007 8 1 0 1.231686 2.263371 -0.000089 9 1 0 -1.231700 2.263363 0.000289 10 1 0 -2.184846 0.138681 0.883736 11 1 0 -1.110372 -1.826031 -0.881332 12 1 0 1.110384 -1.825906 0.881474 13 1 0 1.110807 -1.826605 -0.880387 14 1 0 -1.110800 -1.826494 0.880527 15 1 0 -2.184807 0.138885 -0.883752 16 1 0 2.185013 0.138896 0.883475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941949 4.4656349 2.3994742 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.854768518614 0.188346402048 -0.000241860434 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.259544864405 2.514569097597 -0.000093196042 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.259558417624 2.514567720935 0.000212992362 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.854770955625 0.188328350911 0.000015068628 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.452880649868 -2.352813058661 -0.000311702260 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.452892939638 -2.352807629470 0.000439546870 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 4.128386189550 0.262086332405 -1.670531116853 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.327549007059 4.277150429331 -0.000168908324 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.327576103398 4.277135841597 0.000545778413 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -4.128761196185 0.262069551460 1.670019012356 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -2.098299339951 -3.450698025864 -1.665476695458 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 2.098322576513 -3.450462126574 1.665743896404 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.099120891555 -3.451782882543 -1.663690410906 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.099108277806 -3.451573787194 1.663955336058 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -4.128686904990 0.262453732095 -1.670048690061 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 4.129075360409 0.262475635128 1.669526703622 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 145.3810314791 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\product start.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=895192. 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) = 0.277841937512E-02 A.U. after 2 cycles NFock= 1 Conv=0.22D-09 -V/T= 1.0001 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=2.71D-01 Max=3.49D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.68D-02 Max=2.32D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.37D-03 Max=5.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.59D-04 Max=7.47D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.09D-04 Max=5.48D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.86D-05 Max=1.21D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 47 RMS=2.25D-06 Max=1.30D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.79D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.16D-08 Max=1.68D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=1.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.95 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 -- -1.06309 -0.95793 -0.95144 -0.79785 -0.76841 Alpha occ. eigenvalues -- -0.60945 -0.59936 -0.59497 -0.52381 -0.52045 Alpha occ. eigenvalues -- -0.48198 -0.47429 -0.46810 -0.41905 -0.40551 Alpha occ. eigenvalues -- -0.40052 -0.34290 Alpha virt. eigenvalues -- 0.05769 0.14968 0.15525 0.17291 0.17307 Alpha virt. eigenvalues -- 0.18925 0.19554 0.20799 0.22093 0.22308 Alpha virt. eigenvalues -- 0.22941 0.23367 0.23849 0.23863 0.24171 Alpha virt. eigenvalues -- 0.24272 0.24714 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06309 -0.95793 -0.95144 -0.79785 -0.76841 1 1 C 1S 0.35457 0.46642 0.01961 0.36970 0.06024 2 1PX -0.08805 0.01385 -0.02387 0.13930 0.00621 3 1PY -0.00778 -0.00436 0.18658 0.01873 0.29591 4 1PZ 0.00002 0.00002 -0.00001 -0.00003 -0.00006 5 2 C 1S 0.35071 0.20000 0.43798 -0.19653 0.28104 6 1PX -0.06227 0.16200 -0.13148 0.23233 0.20988 7 1PY -0.08897 -0.07881 0.04966 -0.17550 0.01222 8 1PZ 0.00001 -0.00001 0.00002 -0.00004 -0.00004 9 3 C 1S 0.35071 -0.19999 0.43798 -0.19653 -0.28104 10 1PX 0.06227 0.16200 0.13148 -0.23233 0.20988 11 1PY -0.08897 0.07881 0.04966 -0.17550 -0.01222 12 1PZ -0.00002 0.00000 -0.00002 0.00000 -0.00003 13 4 C 1S 0.35457 -0.46642 0.01962 0.36970 -0.06024 14 1PX 0.08805 0.01385 0.02387 -0.13930 0.00622 15 1PY -0.00778 0.00436 0.18658 0.01873 -0.29591 16 1PZ -0.00001 0.00001 0.00001 0.00000 -0.00006 17 5 C 1S 0.36348 -0.23574 -0.37736 -0.19351 0.34720 18 1PX 0.04187 0.14755 -0.06963 -0.16669 -0.18859 19 1PY 0.06842 -0.07767 0.06974 0.17318 -0.05457 20 1PZ 0.00002 0.00000 -0.00002 -0.00002 -0.00007 21 6 C 1S 0.36348 0.23574 -0.37737 -0.19352 -0.34719 22 1PX -0.04187 0.14755 0.06963 0.16669 -0.18860 23 1PY 0.06842 0.07767 0.06974 0.17318 0.05457 24 1PZ -0.00003 -0.00001 0.00001 -0.00002 -0.00007 25 7 H 1S 0.13730 0.21468 0.00403 0.21232 0.03368 26 8 H 1S 0.11436 0.10060 0.18895 -0.10472 0.19901 27 9 H 1S 0.11436 -0.10059 0.18895 -0.10472 -0.19901 28 10 H 1S 0.13729 -0.21468 0.00403 0.21232 -0.03368 29 11 H 1S 0.14551 -0.10981 -0.18000 -0.10910 0.20571 30 12 H 1S 0.14551 0.10980 -0.18000 -0.10911 -0.20570 31 13 H 1S 0.14550 0.10981 -0.18002 -0.10912 -0.20570 32 14 H 1S 0.14550 -0.10982 -0.18001 -0.10912 0.20570 33 15 H 1S 0.13730 -0.21469 0.00404 0.21232 -0.03366 34 16 H 1S 0.13730 0.21469 0.00403 0.21232 0.03366 6 7 8 9 10 O O O O O Eigenvalues -- -0.60945 -0.59936 -0.59497 -0.52381 -0.52045 1 1 C 1S -0.00875 -0.21157 0.00112 -0.00002 -0.01072 2 1PX 0.31820 -0.21667 0.00116 -0.00029 -0.08780 3 1PY 0.01879 0.06779 -0.00024 0.00093 0.37889 4 1PZ 0.00001 0.00183 0.33401 -0.47208 0.00116 5 2 C 1S 0.00625 0.27081 -0.00143 0.00007 0.01570 6 1PX 0.19929 0.16983 -0.00087 0.00098 0.40399 7 1PY 0.37833 0.15035 -0.00088 -0.00036 -0.14057 8 1PZ 0.00001 0.00078 0.15486 -0.08940 0.00015 9 3 C 1S 0.00627 -0.27081 0.00142 0.00002 0.01570 10 1PX -0.19930 0.16981 -0.00088 -0.00096 -0.40398 11 1PY 0.37834 -0.15032 0.00076 -0.00040 -0.14057 12 1PZ 0.00007 0.00074 0.15486 0.08940 -0.00023 13 4 C 1S -0.00877 0.21157 -0.00111 0.00001 -0.01073 14 1PX -0.31818 -0.21670 0.00121 0.00017 0.08779 15 1PY 0.01879 -0.06778 0.00026 0.00092 0.37889 16 1PZ 0.00006 0.00170 0.33402 0.47208 -0.00120 17 5 C 1S -0.00728 -0.20522 0.00110 0.00002 0.01947 18 1PX -0.12703 0.07305 -0.00049 0.00101 0.37151 19 1PY -0.24699 0.16346 -0.00087 -0.00037 -0.13158 20 1PZ 0.00003 0.00234 0.43236 0.26564 -0.00064 21 6 C 1S -0.00730 0.20522 -0.00110 0.00006 0.01948 22 1PX 0.12703 0.07306 -0.00050 -0.00101 -0.37151 23 1PY -0.24697 -0.16348 0.00099 -0.00044 -0.13158 24 1PZ 0.00007 0.00241 0.43236 -0.26565 0.00068 25 7 H 1S 0.12757 -0.18634 -0.17932 0.27393 -0.03554 26 8 H 1S 0.28421 0.28181 -0.00154 0.00020 0.07843 27 9 H 1S 0.28423 -0.28179 0.00148 0.00014 0.07843 28 10 H 1S 0.12763 0.18630 0.17928 0.27396 -0.03557 29 11 H 1S 0.11152 -0.16945 -0.23631 -0.15571 -0.02319 30 12 H 1S 0.11154 0.16948 0.23628 -0.15568 -0.02318 31 13 H 1S 0.11160 0.16695 -0.23806 0.15552 -0.02402 32 14 H 1S 0.11165 -0.16696 0.23804 0.15548 -0.02401 33 15 H 1S 0.12756 0.18446 -0.18130 -0.27406 -0.03412 34 16 H 1S 0.12765 -0.18441 0.18125 -0.27408 -0.03416 11 12 13 14 15 O O O O O Eigenvalues -- -0.48198 -0.47429 -0.46810 -0.41905 -0.40551 1 1 C 1S 0.01855 0.00004 -0.10229 0.00625 -0.00313 2 1PX -0.11420 -0.00030 0.47165 0.32580 0.00244 3 1PY -0.23657 0.00007 0.02635 0.00480 0.40446 4 1PZ 0.00012 0.35188 0.00019 0.00009 -0.00019 5 2 C 1S -0.05873 0.00009 -0.04946 -0.03625 -0.00912 6 1PX 0.18618 0.00002 -0.01048 -0.29623 0.01740 7 1PY 0.28666 -0.00031 0.28637 0.06416 -0.33567 8 1PZ 0.00011 0.30146 0.00020 0.00009 0.00003 9 3 C 1S -0.05873 -0.00002 0.04946 -0.03625 0.00912 10 1PX -0.18618 0.00009 -0.01048 0.29623 0.01742 11 1PY 0.28666 -0.00003 -0.28638 0.06414 0.33568 12 1PZ 0.00020 0.30145 0.00017 -0.00003 0.00017 13 4 C 1S 0.01855 -0.00006 0.10229 0.00625 0.00313 14 1PX 0.11421 -0.00037 0.47164 -0.32580 0.00242 15 1PY -0.23657 0.00016 -0.02634 0.00482 -0.40446 16 1PZ 0.00017 0.35187 0.00025 -0.00008 0.00010 17 5 C 1S 0.09761 -0.00007 0.04447 0.01451 0.00263 18 1PX 0.18336 0.00002 -0.00577 0.45804 -0.04492 19 1PY 0.40246 -0.00036 0.28229 -0.00781 0.34219 20 1PZ -0.00011 -0.33187 -0.00018 0.00010 -0.00030 21 6 C 1S 0.09761 -0.00001 -0.04447 0.01451 -0.00263 22 1PX -0.18336 0.00018 -0.00578 -0.45804 -0.04494 23 1PY 0.40246 0.00000 -0.28230 -0.00778 -0.34220 24 1PZ -0.00021 -0.33187 -0.00019 -0.00011 0.00028 25 7 H 1S -0.04836 -0.21307 0.16826 0.16720 0.01144 26 8 H 1S 0.23128 -0.00015 0.16449 -0.11078 -0.25597 27 9 H 1S 0.23128 -0.00003 -0.16450 -0.11079 0.25596 28 10 H 1S -0.04820 0.21306 -0.16829 0.16726 -0.01123 29 11 H 1S -0.15328 0.20571 -0.09018 -0.10553 -0.13838 30 12 H 1S -0.15343 -0.20559 0.09015 -0.10555 0.13873 31 13 H 1S -0.15343 0.20552 0.09053 -0.10555 0.13853 32 14 H 1S -0.15359 -0.20540 -0.09050 -0.10554 -0.13890 33 15 H 1S -0.04843 -0.21277 -0.16859 0.16736 -0.01143 34 16 H 1S -0.04827 0.21277 0.16863 0.16742 0.01125 16 17 18 19 20 O O V V V Eigenvalues -- -0.40052 -0.34290 0.05769 0.14968 0.15525 1 1 C 1S 0.00003 -0.00001 0.00001 -0.07624 -0.08350 2 1PX -0.00009 -0.00002 -0.00002 0.07883 0.23533 3 1PY 0.00021 -0.00005 0.00001 0.46763 -0.01317 4 1PZ 0.24619 -0.22374 -0.01525 -0.00007 -0.00001 5 2 C 1S 0.00000 0.00000 -0.00001 -0.06199 0.08668 6 1PX 0.00010 0.00007 0.00007 -0.07670 0.18461 7 1PY -0.00022 0.00003 0.00000 0.21333 -0.12031 8 1PZ 0.06033 0.61919 0.69160 0.00001 -0.00001 9 3 C 1S 0.00001 0.00000 -0.00001 -0.06200 -0.08667 10 1PX -0.00007 0.00007 -0.00007 0.07672 0.18461 11 1PY 0.00022 -0.00011 0.00009 0.21334 0.12030 12 1PZ -0.06033 0.61919 -0.69160 0.00004 -0.00002 13 4 C 1S 0.00002 0.00001 0.00001 -0.07623 0.08351 14 1PX 0.00009 0.00000 0.00002 -0.07881 0.23534 15 1PY -0.00027 0.00006 0.00002 0.46763 0.01312 16 1PZ -0.24619 -0.22374 0.01526 0.00005 0.00002 17 5 C 1S 0.00002 -0.00002 0.00000 0.11692 0.13082 18 1PX -0.00010 -0.00002 -0.00001 -0.12357 0.56077 19 1PY 0.00020 -0.00004 0.00001 0.37160 -0.04337 20 1PZ 0.44575 0.05375 -0.00468 0.00005 0.00012 21 6 C 1S 0.00001 0.00000 -0.00001 0.11691 -0.13083 22 1PX 0.00005 -0.00002 -0.00001 0.12362 0.56075 23 1PY -0.00024 0.00001 -0.00002 0.37161 0.04333 24 1PZ -0.44575 0.05375 0.00468 -0.00009 0.00011 25 7 H 1S -0.16562 0.17415 0.10349 -0.00896 -0.11646 26 8 H 1S -0.00013 0.00004 -0.00001 -0.15532 -0.09724 27 9 H 1S 0.00020 -0.00003 -0.00002 -0.15531 0.09726 28 10 H 1S -0.16561 -0.17412 0.10347 -0.00896 0.11649 29 11 H 1S -0.30200 -0.03877 0.00268 0.10658 0.07531 30 12 H 1S -0.30184 0.03879 0.00269 0.10657 -0.07532 31 13 H 1S 0.30187 -0.03877 -0.00267 0.10667 -0.07536 32 14 H 1S 0.30173 0.03879 -0.00268 0.10667 0.07534 33 15 H 1S 0.16552 0.17414 -0.10349 -0.00895 0.11654 34 16 H 1S 0.16550 -0.17412 -0.10348 -0.00896 -0.11657 21 22 23 24 25 V V V V V Eigenvalues -- 0.17291 0.17307 0.18925 0.19554 0.20799 1 1 C 1S -0.24972 -0.06936 -0.14790 -0.00011 0.00001 2 1PX 0.42717 0.08126 0.30537 0.00031 0.00007 3 1PY -0.09768 0.47018 -0.12944 -0.00001 0.00002 4 1PZ -0.00007 -0.00009 -0.00022 0.24351 0.38748 5 2 C 1S 0.17955 -0.14426 0.10064 0.00005 -0.00003 6 1PX 0.14237 -0.08580 0.33605 0.00025 0.00001 7 1PY -0.33393 0.18753 -0.14804 -0.00007 0.00001 8 1PZ 0.00001 0.00003 -0.00002 -0.02490 -0.08730 9 3 C 1S 0.18014 0.14352 -0.10063 -0.00002 0.00000 10 1PX -0.14273 -0.08522 0.33604 0.00024 0.00005 11 1PY -0.33470 -0.18617 0.14803 0.00005 -0.00003 12 1PZ -0.00004 -0.00002 -0.00001 -0.02490 0.08730 13 4 C 1S -0.24944 0.07039 0.14789 0.00009 0.00000 14 1PX -0.42684 0.08301 0.30536 0.00021 0.00001 15 1PY -0.09961 -0.46978 0.12943 -0.00002 0.00004 16 1PZ -0.00004 -0.00008 -0.00013 0.24350 -0.38746 17 5 C 1S 0.11195 -0.20119 -0.22414 -0.00020 0.00000 18 1PX -0.06058 0.07611 -0.32352 -0.00033 0.00005 19 1PY 0.20665 -0.39488 -0.18113 -0.00029 0.00004 20 1PZ 0.00003 -0.00015 -0.00039 0.36167 -0.23709 21 6 C 1S 0.11276 0.20073 0.22414 0.00021 0.00000 22 1PX 0.06091 0.07586 -0.32352 -0.00033 -0.00010 23 1PY 0.20826 0.39403 0.18113 0.00035 0.00007 24 1PZ -0.00009 -0.00019 -0.00043 0.36166 0.23707 25 7 H 1S -0.08371 -0.01218 -0.07022 0.21775 0.32014 26 8 H 1S 0.08819 -0.00760 -0.15722 -0.00013 0.00000 27 9 H 1S 0.08822 0.00724 0.15722 0.00012 0.00004 28 10 H 1S -0.08364 0.01254 0.07020 -0.21775 0.32013 29 11 H 1S 0.00608 -0.03505 -0.02155 0.32740 -0.20136 30 12 H 1S 0.00626 0.03501 0.02158 -0.32741 -0.20134 31 13 H 1S 0.00621 0.03488 0.02102 0.32742 0.20133 32 14 H 1S 0.00611 -0.03490 -0.02105 -0.32743 0.20134 33 15 H 1S -0.08370 0.01249 0.06990 0.21787 -0.32012 34 16 H 1S -0.08373 -0.01215 -0.06989 -0.21788 -0.32013 26 27 28 29 30 V V V V V Eigenvalues -- 0.22093 0.22308 0.22941 0.23367 0.23849 1 1 C 1S 0.00016 -0.18058 -0.29356 -0.00006 0.02398 2 1PX 0.00019 -0.14505 -0.05097 -0.00005 -0.20072 3 1PY 0.00000 0.03098 -0.03809 0.00017 0.01452 4 1PZ 0.39403 0.00025 -0.00003 0.25722 0.00000 5 2 C 1S 0.00025 -0.21365 0.43864 -0.00018 -0.06940 6 1PX 0.00006 -0.15559 -0.25432 -0.00018 0.34065 7 1PY 0.00018 -0.20411 0.01104 -0.00007 0.39369 8 1PZ -0.03350 0.00001 0.00004 -0.04931 -0.00002 9 3 C 1S 0.00015 -0.21367 -0.43863 -0.00025 0.07006 10 1PX -0.00022 0.15558 -0.25433 0.00019 0.34004 11 1PY 0.00020 -0.20409 -0.01104 -0.00020 -0.39344 12 1PZ -0.03350 -0.00011 0.00003 0.04931 -0.00009 13 4 C 1S 0.00017 -0.18057 0.29356 -0.00002 -0.02477 14 1PX -0.00016 0.14506 -0.05097 0.00003 -0.20031 15 1PY -0.00006 0.03098 0.03808 0.00015 -0.01495 16 1PZ 0.39404 0.00052 -0.00001 -0.25723 0.00007 17 5 C 1S 0.00016 -0.16824 -0.02405 -0.00001 -0.00926 18 1PX -0.00004 0.06632 0.04702 -0.00012 0.03288 19 1PY -0.00004 0.14417 -0.09175 -0.00002 0.11180 20 1PZ -0.26312 -0.00040 -0.00002 0.41775 -0.00004 21 6 C 1S 0.00016 -0.16824 0.02405 0.00004 0.00892 22 1PX 0.00008 -0.06632 0.04702 0.00013 0.03272 23 1PY -0.00027 0.14418 0.09175 -0.00012 -0.11159 24 1PZ -0.26314 -0.00010 0.00007 -0.41775 0.00007 25 7 H 1S 0.30709 0.18387 0.21786 0.18534 0.08257 26 8 H 1S -0.00035 0.38351 -0.21542 0.00025 -0.38594 27 9 H 1S -0.00037 0.38351 0.21541 0.00039 0.38505 28 10 H 1S -0.30743 0.18329 -0.21789 0.18528 -0.08198 29 11 H 1S -0.20703 0.18106 -0.00087 0.30684 0.06180 30 12 H 1S 0.20670 0.18144 0.00079 0.30679 -0.06158 31 13 H 1S -0.20704 0.18140 0.00092 -0.30681 -0.06155 32 14 H 1S 0.20668 0.18178 -0.00085 -0.30676 0.06191 33 15 H 1S 0.30706 0.18408 -0.21790 -0.18524 -0.08187 34 16 H 1S -0.30738 0.18351 0.21792 -0.18517 0.08263 31 32 33 34 V V V V Eigenvalues -- 0.23863 0.24171 0.24272 0.24714 1 1 C 1S 0.28640 -0.23221 -0.06102 -0.31522 2 1PX 0.14700 -0.11338 0.00737 -0.17924 3 1PY 0.15155 0.11200 0.05954 -0.02285 4 1PZ -0.00014 -0.00005 -0.00002 0.00006 5 2 C 1S -0.23941 -0.04895 -0.03528 -0.26133 6 1PX -0.21868 -0.03287 -0.04187 0.25272 7 1PY -0.08733 -0.05457 -0.07819 -0.20958 8 1PZ 0.00004 0.00002 0.00001 -0.00004 9 3 C 1S -0.23922 -0.04894 0.03528 0.26134 10 1PX 0.21962 0.03290 -0.04187 0.25271 11 1PY -0.08842 -0.05459 0.07819 0.20958 12 1PZ -0.00005 -0.00002 0.00001 -0.00001 13 4 C 1S 0.28634 -0.23221 0.06101 0.31522 14 1PX -0.14756 0.11337 0.00738 -0.17924 15 1PY 0.15151 0.11200 -0.05954 0.02285 16 1PZ 0.00012 0.00007 0.00000 0.00001 17 5 C 1S 0.11219 0.33268 -0.41004 0.05693 18 1PX -0.05350 -0.20445 0.04308 0.07237 19 1PY -0.07271 -0.11353 0.21776 -0.09423 20 1PZ -0.00017 -0.00015 0.00004 0.00001 21 6 C 1S 0.11222 0.33267 0.41005 -0.05694 22 1PX 0.05359 0.20445 0.04309 0.07237 23 1PY -0.07302 -0.11353 -0.21776 0.09424 24 1PZ 0.00018 0.00017 0.00011 -0.00003 25 7 H 1S -0.24282 0.19598 0.04418 0.25512 26 8 H 1S 0.31965 0.07782 0.09345 0.20078 27 9 H 1S 0.32073 0.07784 -0.09345 -0.20079 28 10 H 1S -0.24306 0.19598 -0.04418 -0.25512 29 11 H 1S -0.09764 -0.28812 0.35601 -0.04512 30 12 H 1S -0.09782 -0.28812 -0.35605 0.04514 31 13 H 1S -0.09762 -0.28800 -0.35601 0.04512 32 14 H 1S -0.09744 -0.28802 0.35604 -0.04513 33 15 H 1S -0.24291 0.19604 -0.04418 -0.25509 34 16 H 1S -0.24268 0.19605 0.04420 0.25508 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.07954 2 1PX 0.04463 1.05102 3 1PY -0.00654 0.00127 0.98316 4 1PZ -0.00001 0.00002 0.00002 1.13783 5 2 C 1S 0.23350 -0.30144 0.38150 0.00002 1.10669 6 1PX 0.22009 -0.17399 0.34264 0.00003 0.04008 7 1PY -0.37523 0.40749 -0.44211 -0.00004 0.04665 8 1PZ -0.00003 0.00005 -0.00005 0.15265 -0.00001 9 3 C 1S 0.00149 0.00863 -0.00112 0.00000 0.32729 10 1PX -0.00694 0.02138 -0.02394 -0.00001 0.51084 11 1PY 0.00906 0.00485 0.01417 0.00001 -0.02248 12 1PZ 0.00000 -0.00002 0.00000 -0.07559 -0.00007 13 4 C 1S -0.02610 0.02692 0.00350 -0.00001 0.00149 14 1PX -0.02692 0.02754 0.00072 -0.00001 -0.00863 15 1PY 0.00350 -0.00072 -0.04266 0.00001 -0.00112 16 1PZ 0.00000 0.00000 0.00000 0.00395 0.00000 17 5 C 1S 0.00303 0.00788 -0.00110 0.00001 -0.02627 18 1PX -0.00403 0.02443 0.02188 0.00000 -0.01680 19 1PY -0.00680 -0.00393 0.01418 -0.00001 -0.02029 20 1PZ 0.00001 0.00000 -0.00001 -0.00010 -0.00001 21 6 C 1S 0.20374 -0.24949 -0.36946 0.00009 0.00320 22 1PX 0.17497 -0.09559 -0.30117 0.00009 0.00475 23 1PY 0.40938 -0.39247 -0.55027 0.00016 -0.00555 24 1PZ -0.00012 0.00011 0.00018 0.06256 -0.00001 25 7 H 1S 0.50156 0.48766 0.02107 -0.68853 -0.00205 26 8 H 1S -0.02187 0.02081 -0.01885 -0.00001 0.56689 27 9 H 1S 0.04509 -0.05330 0.06771 0.00000 -0.01935 28 10 H 1S 0.00509 -0.00349 -0.00078 0.00798 0.02291 29 11 H 1S 0.01985 -0.01946 -0.03262 0.00185 0.00566 30 12 H 1S -0.00589 0.00747 0.00139 -0.00530 0.02153 31 13 H 1S -0.00589 0.00748 0.00138 0.00529 0.02156 32 14 H 1S 0.01988 -0.01949 -0.03267 -0.00184 0.00566 33 15 H 1S 0.00509 -0.00349 -0.00079 -0.00798 0.02290 34 16 H 1S 0.50155 0.48796 0.02123 0.68833 -0.00205 6 7 8 9 10 6 1PX 1.00005 7 1PY 0.03539 1.02802 8 1PZ 0.00000 0.00000 1.01978 9 3 C 1S -0.51084 -0.02249 0.00007 1.10669 10 1PX -0.60187 -0.00946 0.00018 -0.04008 1.00005 11 1PY 0.00946 0.13343 -0.00010 0.04665 -0.03539 12 1PZ 0.00018 -0.00002 0.97325 0.00001 0.00000 13 4 C 1S 0.00694 0.00906 0.00000 0.23349 -0.22009 14 1PX 0.02138 -0.00485 -0.00001 0.30144 -0.17399 15 1PY 0.02394 0.01417 0.00000 0.38150 -0.34264 16 1PZ -0.00001 0.00000 -0.07559 0.00004 -0.00003 17 5 C 1S 0.00343 0.02024 0.00000 0.00320 -0.00580 18 1PX -0.02591 0.02842 0.00001 -0.00475 0.00993 19 1PY 0.01678 0.00583 -0.00001 -0.00555 0.01013 20 1PZ 0.00000 0.00001 0.00667 0.00000 0.00000 21 6 C 1S 0.00580 0.00496 0.00000 -0.02628 -0.00343 22 1PX 0.00993 0.01350 -0.00001 0.01680 -0.02591 23 1PY -0.01013 0.02180 0.00001 -0.02029 -0.01678 24 1PZ -0.00001 0.00000 -0.00590 0.00001 0.00000 25 7 H 1S 0.00367 0.00167 -0.03754 0.02290 0.03151 26 8 H 1S 0.41530 0.68635 -0.00002 -0.01935 -0.01634 27 9 H 1S 0.01634 0.00677 0.00000 0.56690 -0.41530 28 10 H 1S -0.03152 0.00145 -0.10039 -0.00205 -0.00367 29 11 H 1S 0.00001 -0.00283 -0.00616 0.02153 -0.01861 30 12 H 1S 0.01860 -0.02898 -0.01106 0.00566 -0.00001 31 13 H 1S 0.01863 -0.02902 0.01104 0.00566 -0.00002 32 14 H 1S 0.00002 -0.00283 0.00615 0.02155 -0.01862 33 15 H 1S -0.03149 0.00145 0.10042 -0.00205 -0.00368 34 16 H 1S 0.00368 0.00167 0.03754 0.02291 0.03150 11 12 13 14 15 11 1PY 1.02802 12 1PZ 0.00000 1.01978 13 4 C 1S -0.37523 -0.00002 1.07954 14 1PX -0.40749 -0.00001 -0.04463 1.05102 15 1PY -0.44212 -0.00004 -0.00654 -0.00127 0.98316 16 1PZ -0.00007 0.15265 0.00000 0.00000 -0.00002 17 5 C 1S 0.00496 0.00000 0.20374 0.24949 -0.36946 18 1PX -0.01350 -0.00001 -0.17497 -0.09559 0.30117 19 1PY 0.02180 0.00000 0.40938 0.39247 -0.55027 20 1PZ 0.00000 -0.00590 0.00006 0.00006 -0.00009 21 6 C 1S 0.02024 -0.00001 0.00303 -0.00788 -0.00110 22 1PX -0.02842 -0.00001 0.00403 0.02443 -0.02188 23 1PY 0.00583 -0.00001 -0.00680 0.00393 0.01418 24 1PZ -0.00001 0.00667 -0.00001 0.00000 0.00001 25 7 H 1S 0.00143 0.10041 0.00509 0.00349 -0.00078 26 8 H 1S 0.00677 0.00000 0.04509 0.05330 0.06771 27 9 H 1S 0.68635 0.00012 -0.02187 -0.02081 -0.01885 28 10 H 1S 0.00167 0.03753 0.50156 -0.48782 0.02107 29 11 H 1S -0.02900 0.01105 -0.00589 -0.00747 0.00138 30 12 H 1S -0.00283 0.00616 0.01985 0.01946 -0.03262 31 13 H 1S -0.00283 -0.00615 0.01988 0.01949 -0.03267 32 14 H 1S -0.02901 -0.01105 -0.00589 -0.00747 0.00138 33 15 H 1S 0.00167 -0.03755 0.50155 -0.48780 0.02123 34 16 H 1S 0.00146 -0.10040 0.00509 0.00349 -0.00079 16 17 18 19 20 16 1PZ 1.13783 17 5 C 1S -0.00004 1.08472 18 1PX 0.00004 -0.01835 0.99339 19 1PY -0.00007 -0.03457 0.03125 1.02482 20 1PZ 0.06256 -0.00001 -0.00002 -0.00002 1.13844 21 6 C 1S 0.00000 0.20385 0.44417 0.04836 0.00012 22 1PX 0.00001 -0.44418 -0.73448 -0.05617 -0.00022 23 1PY 0.00001 0.04836 0.05617 0.09473 0.00000 24 1PZ -0.00010 -0.00012 -0.00022 -0.00001 0.06141 25 7 H 1S -0.00798 0.02007 0.03798 0.00276 0.00213 26 8 H 1S 0.00001 0.01029 0.00446 0.00507 0.00000 27 9 H 1S 0.00000 0.03351 -0.02933 0.06010 0.00001 28 10 H 1S 0.68842 -0.00649 -0.00321 -0.00770 -0.00616 29 11 H 1S 0.00529 0.50318 -0.24611 -0.41984 -0.69764 30 12 H 1S -0.00185 -0.00658 -0.00414 -0.00747 -0.00609 31 13 H 1S 0.00184 -0.00659 -0.00413 -0.00749 0.00607 32 14 H 1S -0.00529 0.50319 -0.24645 -0.42021 0.69729 33 15 H 1S -0.68844 -0.00649 -0.00322 -0.00769 0.00615 34 16 H 1S 0.00798 0.02010 0.03803 0.00276 -0.00211 21 22 23 24 25 21 6 C 1S 1.08472 22 1PX 0.01835 0.99339 23 1PY -0.03457 -0.03125 1.02482 24 1PZ 0.00002 -0.00002 0.00003 1.13844 25 7 H 1S -0.00649 0.00320 -0.00769 0.00617 0.86502 26 8 H 1S 0.03351 0.02933 0.06010 -0.00002 -0.00216 27 9 H 1S 0.01029 -0.00446 0.00507 -0.00001 -0.00562 28 10 H 1S 0.02008 -0.03799 0.00276 -0.00213 -0.00798 29 11 H 1S -0.00658 0.00414 -0.00747 0.00609 -0.00353 30 12 H 1S 0.50319 0.24611 -0.41975 0.69769 0.03653 31 13 H 1S 0.50319 0.24645 -0.42030 -0.69724 -0.02389 32 14 H 1S -0.00659 0.00413 -0.00749 -0.00607 -0.00188 33 15 H 1S 0.02009 -0.03802 0.00276 0.00211 0.01470 34 16 H 1S -0.00650 0.00322 -0.00770 -0.00615 0.02242 26 27 28 29 30 26 8 H 1S 0.86830 27 9 H 1S -0.01855 0.86830 28 10 H 1S -0.00562 -0.00217 0.86502 29 11 H 1S 0.00647 -0.00598 0.03652 0.87710 30 12 H 1S -0.00598 0.00646 -0.00354 0.03692 0.87710 31 13 H 1S -0.00599 0.00647 -0.00188 -0.02440 0.01575 32 14 H 1S 0.00647 -0.00599 -0.02389 0.01575 -0.02440 33 15 H 1S -0.00562 -0.00217 0.02242 -0.02389 -0.00187 34 16 H 1S -0.00218 -0.00562 0.01470 -0.00188 -0.02389 31 32 33 34 31 13 H 1S 0.87710 32 14 H 1S 0.03686 0.87710 33 15 H 1S -0.00354 0.03650 0.86502 34 16 H 1S 0.03649 -0.00355 -0.00798 0.86503 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.07954 2 1PX 0.00000 1.05102 3 1PY 0.00000 0.00000 0.98316 4 1PZ 0.00000 0.00000 0.00000 1.13783 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10669 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08472 22 1PX 0.00000 0.99339 23 1PY 0.00000 0.00000 1.02482 24 1PZ 0.00000 0.00000 0.00000 1.13844 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86502 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86830 27 9 H 1S 0.00000 0.86830 28 10 H 1S 0.00000 0.00000 0.86502 29 11 H 1S 0.00000 0.00000 0.00000 0.87710 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87710 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87710 32 14 H 1S 0.00000 0.87710 33 15 H 1S 0.00000 0.00000 0.86502 34 16 H 1S 0.00000 0.00000 0.00000 0.86503 Gross orbital populations: 1 1 1 C 1S 1.07954 2 1PX 1.05102 3 1PY 0.98316 4 1PZ 1.13783 5 2 C 1S 1.10669 6 1PX 1.00005 7 1PY 1.02802 8 1PZ 1.01978 9 3 C 1S 1.10669 10 1PX 1.00005 11 1PY 1.02802 12 1PZ 1.01978 13 4 C 1S 1.07954 14 1PX 1.05102 15 1PY 0.98316 16 1PZ 1.13783 17 5 C 1S 1.08472 18 1PX 0.99339 19 1PY 1.02482 20 1PZ 1.13844 21 6 C 1S 1.08472 22 1PX 0.99339 23 1PY 1.02482 24 1PZ 1.13844 25 7 H 1S 0.86502 26 8 H 1S 0.86830 27 9 H 1S 0.86830 28 10 H 1S 0.86502 29 11 H 1S 0.87710 30 12 H 1S 0.87710 31 13 H 1S 0.87710 32 14 H 1S 0.87710 33 15 H 1S 0.86502 34 16 H 1S 0.86503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.251547 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154540 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154541 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.251547 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.241369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.241368 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865022 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868299 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868298 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865025 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877098 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877097 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877102 0.000000 0.000000 0.000000 14 H 0.000000 0.877101 0.000000 0.000000 15 H 0.000000 0.000000 0.865022 0.000000 16 H 0.000000 0.000000 0.000000 0.865025 Mulliken charges: 1 1 C -0.251547 2 C -0.154540 3 C -0.154541 4 C -0.251547 5 C -0.241369 6 C -0.241368 7 H 0.134978 8 H 0.131701 9 H 0.131702 10 H 0.134975 11 H 0.122902 12 H 0.122903 13 H 0.122898 14 H 0.122899 15 H 0.134978 16 H 0.134975 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018406 2 C -0.022839 3 C -0.022840 4 C 0.018406 5 C 0.004433 6 C 0.004433 APT charges: 1 1 C -0.295073 2 C -0.121432 3 C -0.121434 4 C -0.295072 5 C -0.212202 6 C -0.212201 7 H 0.133339 8 H 0.138939 9 H 0.138940 10 H 0.133337 11 H 0.111539 12 H 0.111541 13 H 0.111542 14 H 0.111544 15 H 0.133336 16 H 0.133335 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028400 2 C 0.017507 3 C 0.017505 4 C -0.028399 5 C 0.010882 6 C 0.010883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4606 Z= -0.0001 Tot= 0.4606 N-N= 1.453810314791D+02 E-N=-2.488576480695D+02 KE=-2.114059182210D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.063091 -1.092545 2 O -0.957929 -0.985602 3 O -0.951445 -0.970266 4 O -0.797854 -0.804523 5 O -0.768414 -0.779655 6 O -0.609449 -0.603117 7 O -0.599359 -0.638882 8 O -0.594970 -0.606856 9 O -0.523807 -0.546398 10 O -0.520455 -0.465219 11 O -0.481978 -0.480374 12 O -0.474288 -0.496412 13 O -0.468104 -0.468439 14 O -0.419049 -0.411120 15 O -0.405514 -0.406079 16 O -0.400523 -0.444304 17 O -0.342902 -0.370506 18 V 0.057685 -0.250554 19 V 0.149683 -0.187545 20 V 0.155254 -0.188404 21 V 0.172912 -0.189751 22 V 0.173067 -0.170273 23 V 0.189246 -0.176058 24 V 0.195538 -0.251073 25 V 0.207993 -0.233912 26 V 0.220927 -0.220794 27 V 0.223083 -0.238874 28 V 0.229407 -0.226439 29 V 0.233674 -0.207538 30 V 0.238493 -0.173343 31 V 0.238627 -0.224495 32 V 0.241708 -0.232001 33 V 0.242718 -0.240140 34 V 0.247145 -0.196566 Total kinetic energy from orbitals=-2.114059182210D+01 Exact polarizability: 60.851 0.000 39.663 -0.003 0.001 28.333 Approx polarizability: 42.698 0.000 26.119 -0.003 0.000 19.773 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 --- -195.3890 -120.2153 -6.6940 -5.8682 -5.4120 -0.0011 Low frequencies --- 0.0305 0.1139 316.2319 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.4637817 1.5276329 7.6772534 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 -- -195.3890 -120.2151 316.2316 Red. masses -- 1.5277 1.6812 1.9672 Frc consts -- 0.0344 0.0143 0.1159 IR Inten -- 0.0000 0.6529 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 0.14 0.00 0.00 -0.03 2 6 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 0.21 3 6 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 -0.21 4 6 0.00 0.00 0.06 0.00 0.00 0.14 0.00 0.00 0.03 5 6 0.00 0.00 -0.14 0.00 0.00 -0.06 0.00 0.00 0.03 6 6 0.00 0.00 0.14 0.00 0.00 -0.06 0.00 0.00 -0.03 7 1 -0.14 -0.05 -0.17 0.24 -0.01 0.32 -0.24 0.11 -0.21 8 1 0.00 0.00 -0.03 0.00 0.00 -0.24 0.00 0.00 0.47 9 1 0.00 0.00 0.03 0.00 0.00 -0.24 0.00 0.00 -0.47 10 1 0.14 -0.05 0.17 0.24 0.01 0.33 0.24 0.11 0.21 11 1 0.15 0.22 -0.34 0.01 0.13 -0.15 -0.03 -0.02 0.05 12 1 -0.15 0.22 0.34 0.01 -0.13 -0.15 0.03 -0.02 -0.05 13 1 0.15 -0.22 0.34 -0.01 0.13 -0.15 -0.03 0.02 -0.05 14 1 -0.15 -0.22 -0.34 -0.01 -0.13 -0.15 0.03 0.02 0.05 15 1 -0.14 0.05 0.17 -0.24 -0.01 0.33 -0.24 -0.11 0.21 16 1 0.14 0.05 -0.17 -0.24 0.01 0.33 0.24 -0.11 -0.21 4 5 6 A A A Frequencies -- 485.7269 505.6064 686.4296 Red. masses -- 5.2846 5.5318 1.0765 Frc consts -- 0.7346 0.8332 0.2988 IR Inten -- 0.0160 0.4541 97.7835 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.01 0.00 0.05 0.15 0.00 0.00 0.00 0.04 2 6 0.01 -0.23 0.00 0.19 0.20 0.00 0.00 0.00 0.01 3 6 -0.01 -0.23 0.00 0.19 -0.20 0.00 0.00 0.00 0.01 4 6 -0.32 0.01 0.00 0.05 -0.15 0.00 0.00 0.00 0.04 5 6 -0.04 0.20 0.00 -0.23 -0.23 0.00 0.00 0.00 0.04 6 6 0.04 0.20 0.00 -0.23 0.23 0.00 0.00 0.00 0.04 7 1 0.32 0.03 0.01 0.06 -0.01 0.00 -0.24 -0.01 -0.17 8 1 -0.17 -0.11 0.00 0.05 0.27 0.00 0.00 0.00 -0.31 9 1 0.17 -0.11 0.00 0.05 -0.27 0.00 0.00 0.00 -0.31 10 1 -0.32 0.03 -0.01 0.06 0.01 0.00 -0.24 0.01 -0.17 11 1 0.08 0.14 -0.01 -0.18 -0.28 0.02 0.14 0.24 -0.19 12 1 -0.08 0.14 0.01 -0.18 0.28 0.02 0.14 -0.24 -0.19 13 1 -0.08 0.14 -0.01 -0.18 0.28 -0.02 -0.14 0.23 -0.19 14 1 0.08 0.14 0.01 -0.18 -0.28 -0.02 -0.14 -0.23 -0.19 15 1 -0.32 0.03 0.01 0.06 0.01 0.00 0.24 -0.01 -0.17 16 1 0.32 0.03 -0.01 0.06 -0.01 0.00 0.24 0.01 -0.17 7 8 9 A A A Frequencies -- 762.4999 780.1011 819.7169 Red. masses -- 1.1936 1.2851 4.9399 Frc consts -- 0.4089 0.4608 1.9557 IR Inten -- 7.7786 0.0000 0.8669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.09 -0.22 0.01 0.00 2 6 0.00 0.00 0.05 0.00 0.00 0.03 0.14 0.27 0.00 3 6 0.00 0.00 0.05 0.00 0.00 -0.03 0.14 -0.27 0.00 4 6 0.00 0.00 0.03 0.00 0.00 0.09 -0.22 -0.01 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 0.06 0.09 0.18 0.00 6 6 0.00 0.00 -0.07 0.00 0.00 -0.06 0.09 -0.18 0.00 7 1 -0.08 0.11 -0.03 0.31 0.07 0.18 -0.25 -0.04 -0.03 8 1 0.00 0.00 -0.51 0.00 0.00 0.26 0.05 0.28 0.00 9 1 0.00 0.00 -0.51 0.00 0.00 -0.26 0.05 -0.28 0.00 10 1 -0.08 -0.11 -0.03 -0.31 0.07 -0.18 -0.25 0.04 -0.03 11 1 -0.19 -0.19 0.16 0.02 0.24 -0.13 0.11 0.20 -0.03 12 1 -0.19 0.19 0.16 -0.02 0.24 0.13 0.11 -0.20 -0.03 13 1 0.19 -0.19 0.16 0.02 -0.24 0.13 0.11 -0.21 0.03 14 1 0.19 0.19 0.16 -0.02 -0.24 -0.13 0.11 0.21 0.03 15 1 0.08 0.11 -0.03 0.31 -0.07 -0.18 -0.25 0.04 0.03 16 1 0.08 -0.11 -0.03 -0.31 -0.07 0.18 -0.25 -0.04 0.03 10 11 12 A A A Frequencies -- 923.2195 947.3670 948.5514 Red. masses -- 4.7003 1.6171 1.3270 Frc consts -- 2.3604 0.8551 0.7035 IR Inten -- 2.7037 1.3894 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.09 0.00 0.00 0.00 0.13 0.00 0.00 -0.02 2 6 -0.02 -0.13 0.00 0.00 0.00 -0.09 0.00 0.00 -0.10 3 6 0.02 -0.13 0.00 0.00 0.00 -0.09 0.00 0.00 0.10 4 6 0.21 -0.09 0.00 0.00 0.00 0.13 0.00 0.00 0.02 5 6 0.19 0.25 0.00 0.00 0.00 -0.05 0.00 0.00 -0.06 6 6 -0.19 0.25 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 7 1 -0.19 -0.19 -0.02 -0.29 -0.03 -0.14 0.02 -0.15 -0.01 8 1 0.06 -0.18 0.00 0.00 0.00 0.39 0.00 0.00 0.62 9 1 -0.06 -0.18 0.00 0.00 0.00 0.39 0.00 0.00 -0.62 10 1 0.19 -0.19 0.02 -0.29 0.03 -0.14 -0.02 -0.15 0.01 11 1 0.21 0.17 -0.01 -0.23 -0.01 0.06 -0.03 -0.15 0.07 12 1 -0.21 0.17 0.01 -0.23 0.01 0.06 0.03 -0.15 -0.07 13 1 -0.21 0.17 -0.01 0.23 -0.01 0.06 -0.03 0.15 -0.07 14 1 0.21 0.17 0.01 0.23 0.01 0.06 0.03 0.15 0.07 15 1 0.19 -0.19 -0.02 0.29 -0.03 -0.14 0.02 0.15 0.01 16 1 -0.19 -0.19 0.02 0.29 0.03 -0.14 -0.02 0.15 -0.01 13 14 15 A A A Frequencies -- 1002.5053 1041.7034 1051.6790 Red. masses -- 2.3132 2.2962 2.0826 Frc consts -- 1.3697 1.4681 1.3571 IR Inten -- 20.0563 11.2137 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.03 0.00 0.11 -0.11 0.00 0.00 0.00 0.13 2 6 -0.07 0.09 0.00 0.05 0.16 0.00 0.00 0.00 -0.12 3 6 -0.07 -0.09 0.00 -0.05 0.16 0.00 0.00 0.00 0.12 4 6 0.16 -0.03 0.00 -0.11 -0.11 0.00 0.00 0.00 -0.13 5 6 -0.05 0.13 0.00 0.09 0.02 0.00 0.00 0.00 0.14 6 6 -0.05 -0.13 0.00 -0.09 0.02 0.00 0.00 0.00 -0.14 7 1 0.12 0.00 0.01 0.13 -0.36 0.03 -0.24 0.18 -0.10 8 1 -0.39 0.27 0.00 0.26 0.01 0.00 0.00 0.00 0.24 9 1 -0.39 -0.27 0.00 -0.26 0.01 0.00 0.00 0.00 -0.24 10 1 0.12 0.00 0.01 -0.13 -0.36 -0.03 0.24 0.18 0.10 11 1 -0.23 0.20 0.00 0.18 -0.09 0.01 0.12 0.26 -0.12 12 1 -0.23 -0.20 0.00 -0.18 -0.09 -0.01 -0.12 0.26 0.12 13 1 -0.23 -0.20 0.00 -0.18 -0.09 0.01 0.12 -0.26 0.12 14 1 -0.23 0.20 0.00 0.18 -0.09 -0.01 -0.12 -0.26 -0.12 15 1 0.12 0.00 -0.01 -0.13 -0.36 0.03 -0.24 -0.18 0.10 16 1 0.12 0.00 -0.01 0.13 -0.36 -0.03 0.24 -0.18 -0.10 16 17 18 A A A Frequencies -- 1149.2482 1152.5194 1185.7183 Red. masses -- 1.0547 1.0586 1.3834 Frc consts -- 0.8208 0.8285 1.1460 IR Inten -- 0.0073 0.0000 1.7527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.02 -0.06 0.00 2 6 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.01 0.00 3 6 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.01 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.02 -0.06 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.11 0.04 0.00 6 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.11 0.04 0.00 7 1 0.02 -0.47 -0.01 0.04 0.36 0.01 0.01 0.19 0.02 8 1 0.00 0.00 -0.08 0.00 0.00 0.01 0.54 -0.33 0.00 9 1 0.00 0.00 -0.08 0.00 0.00 -0.01 -0.54 -0.33 0.00 10 1 0.02 0.47 -0.01 -0.04 0.36 -0.01 -0.01 0.19 -0.02 11 1 -0.13 0.06 0.00 0.27 -0.21 0.02 0.04 0.00 -0.02 12 1 -0.13 -0.06 0.00 -0.27 -0.21 -0.02 -0.04 0.00 0.02 13 1 0.13 0.06 0.00 0.27 0.21 -0.02 -0.04 0.00 -0.02 14 1 0.13 -0.06 0.00 -0.27 0.21 0.02 0.04 0.00 0.02 15 1 -0.02 -0.47 -0.01 0.04 -0.36 -0.01 -0.01 0.19 0.02 16 1 -0.02 0.47 -0.01 -0.04 -0.36 0.01 0.01 0.19 -0.02 19 20 21 A A A Frequencies -- 1190.3180 1191.6331 1204.9673 Red. masses -- 1.1463 1.1124 1.2351 Frc consts -- 0.9569 0.9307 1.0566 IR Inten -- 0.0000 0.0001 1.3973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 0.07 0.00 2 6 0.00 0.00 0.03 0.00 0.00 0.00 0.03 -0.03 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.03 0.03 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.05 0.01 -0.07 0.00 5 6 0.00 0.00 0.07 0.00 0.00 -0.05 -0.02 0.06 0.00 6 6 0.00 0.00 -0.07 0.00 0.00 -0.05 -0.02 -0.06 0.00 7 1 0.01 -0.30 -0.02 -0.07 -0.14 -0.02 -0.08 0.38 -0.05 8 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.29 -0.18 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.02 0.29 0.18 0.00 10 1 -0.01 -0.30 0.02 -0.07 0.14 -0.02 -0.08 -0.38 -0.05 11 1 0.38 -0.10 -0.02 0.37 -0.29 0.01 -0.16 0.04 0.05 12 1 -0.38 -0.10 0.02 0.37 0.29 0.01 -0.16 -0.04 0.05 13 1 0.38 0.10 0.02 -0.37 -0.29 0.01 -0.16 -0.04 -0.05 14 1 -0.38 0.10 -0.02 -0.37 0.29 0.01 -0.16 0.04 -0.05 15 1 0.01 0.30 0.02 0.07 -0.14 -0.02 -0.08 -0.38 0.05 16 1 -0.01 0.30 -0.02 0.07 0.14 -0.02 -0.08 0.38 0.05 22 23 24 A A A Frequencies -- 1243.5304 1255.3159 1263.0478 Red. masses -- 1.0669 1.1254 1.1228 Frc consts -- 0.9721 1.0448 1.0554 IR Inten -- 0.0358 34.5527 1.1724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.06 0.01 0.00 -0.05 -0.03 0.00 2 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.04 0.02 0.00 -0.06 -0.01 0.00 0.05 -0.03 0.00 5 6 0.00 -0.02 0.00 0.01 0.03 0.00 -0.04 0.00 0.00 6 6 0.00 -0.02 0.00 0.01 -0.03 0.00 0.04 0.00 0.00 7 1 0.25 -0.16 0.20 0.35 0.03 0.30 0.24 0.12 0.22 8 1 0.10 -0.06 0.00 0.03 -0.01 0.00 -0.21 0.14 0.00 9 1 -0.10 -0.06 0.00 0.03 0.01 0.00 0.21 0.14 0.00 10 1 -0.25 -0.16 -0.21 0.35 -0.03 0.30 -0.24 0.12 -0.22 11 1 -0.23 0.23 -0.07 -0.09 -0.11 0.13 0.29 -0.09 -0.06 12 1 0.23 0.23 0.07 -0.09 0.11 0.13 -0.29 -0.09 0.06 13 1 0.23 0.23 -0.07 -0.09 0.11 -0.13 -0.29 -0.09 -0.07 14 1 -0.23 0.23 0.07 -0.09 -0.11 -0.13 0.29 -0.09 0.07 15 1 -0.25 -0.16 0.20 0.35 -0.03 -0.30 -0.24 0.12 0.22 16 1 0.25 -0.16 -0.21 0.35 0.03 -0.30 0.24 0.12 -0.22 25 26 27 A A A Frequencies -- 1270.8602 1280.2710 1307.7846 Red. masses -- 1.0817 1.0836 2.3679 Frc consts -- 1.0293 1.0465 2.3860 IR Inten -- 29.2308 23.1289 3.4686 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.02 0.00 0.00 0.04 0.07 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 4 6 0.02 0.01 0.00 0.02 0.00 0.00 -0.04 0.07 0.00 5 6 0.04 0.04 0.00 0.02 0.05 0.00 0.21 -0.09 0.00 6 6 0.04 -0.04 0.00 -0.02 0.05 0.00 -0.21 -0.09 0.00 7 1 -0.14 -0.10 -0.12 0.12 0.03 0.10 0.12 0.34 0.09 8 1 -0.06 0.03 0.00 0.01 -0.01 0.00 0.30 -0.21 0.00 9 1 -0.06 -0.03 0.00 -0.01 -0.01 0.00 -0.30 -0.21 0.00 10 1 -0.14 0.10 -0.12 -0.12 0.03 -0.10 -0.12 0.34 -0.09 11 1 -0.13 -0.32 0.29 -0.21 -0.30 0.30 0.10 0.00 -0.04 12 1 -0.13 0.32 0.29 0.21 -0.30 -0.30 -0.10 0.00 0.04 13 1 -0.13 0.32 -0.29 0.21 -0.30 0.30 -0.10 0.00 -0.04 14 1 -0.13 -0.32 -0.29 -0.21 -0.30 -0.30 0.10 0.00 0.04 15 1 -0.14 0.10 0.12 -0.12 0.03 0.10 -0.12 0.34 0.09 16 1 -0.14 -0.10 0.12 0.12 0.03 -0.10 0.12 0.34 -0.09 28 29 30 A A A Frequencies -- 1324.6340 1342.8597 1367.7689 Red. masses -- 2.0605 1.5098 1.7744 Frc consts -- 2.1302 1.6041 1.9558 IR Inten -- 6.7668 7.5833 26.5756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.18 0.00 -0.02 0.01 0.00 -0.02 0.17 0.00 2 6 0.02 0.03 0.00 0.08 -0.09 0.00 -0.01 -0.05 0.00 3 6 0.02 -0.03 0.00 0.08 0.09 0.00 0.01 -0.05 0.00 4 6 -0.02 0.18 0.00 -0.02 -0.01 0.00 0.02 0.17 0.00 5 6 0.06 -0.10 0.00 -0.07 0.06 0.00 -0.04 -0.02 0.00 6 6 0.06 0.10 0.00 -0.07 -0.06 0.00 0.04 -0.02 0.00 7 1 -0.03 0.35 0.00 -0.01 0.19 0.01 0.01 -0.31 0.00 8 1 -0.26 0.18 0.00 -0.41 0.24 0.00 0.22 -0.18 0.00 9 1 -0.26 -0.18 0.00 -0.41 -0.24 0.00 -0.22 -0.18 0.00 10 1 -0.03 -0.35 0.00 -0.01 -0.19 0.01 -0.01 -0.31 0.00 11 1 -0.22 0.04 0.04 0.27 -0.13 -0.01 0.24 -0.19 0.03 12 1 -0.22 -0.04 0.04 0.27 0.13 -0.01 -0.24 -0.19 -0.03 13 1 -0.22 -0.04 -0.04 0.27 0.13 0.02 -0.24 -0.19 0.03 14 1 -0.22 0.04 -0.04 0.27 -0.13 0.02 0.24 -0.19 -0.03 15 1 -0.03 -0.35 0.00 -0.01 -0.19 -0.01 -0.01 -0.31 0.00 16 1 -0.03 0.35 0.00 -0.01 0.19 -0.01 0.01 -0.31 0.00 31 32 33 A A A Frequencies -- 1380.1975 1827.6270 2643.8399 Red. masses -- 1.9609 9.3339 1.0742 Frc consts -- 2.2009 18.3691 4.4240 IR Inten -- 1.2611 1.0031 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.11 0.00 -0.06 0.04 0.00 0.00 0.00 0.03 2 6 0.08 -0.12 0.00 0.61 -0.08 0.00 0.00 0.00 0.00 3 6 0.08 0.12 0.00 -0.61 -0.08 0.00 0.00 0.00 0.00 4 6 -0.06 -0.11 0.00 0.06 0.04 0.00 0.00 0.00 -0.03 5 6 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.05 6 6 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 7 1 -0.03 -0.16 -0.01 -0.03 0.15 -0.07 0.18 0.01 -0.21 8 1 -0.29 0.15 0.00 0.10 0.22 0.00 0.00 0.00 0.00 9 1 -0.29 -0.15 0.00 -0.10 0.22 0.00 0.00 0.00 0.00 10 1 -0.03 0.16 -0.01 0.03 0.15 0.07 -0.18 0.01 0.21 11 1 -0.32 0.21 -0.01 0.02 -0.02 0.00 -0.13 -0.23 -0.32 12 1 -0.32 -0.21 -0.01 -0.02 -0.02 0.00 0.13 -0.23 0.32 13 1 -0.32 -0.21 0.01 -0.02 -0.02 0.00 -0.13 0.23 0.32 14 1 -0.32 0.21 0.01 0.02 -0.02 0.00 0.13 0.23 -0.32 15 1 -0.03 0.16 0.01 0.03 0.15 -0.07 0.18 -0.01 0.21 16 1 -0.03 -0.16 0.01 -0.03 0.15 0.07 -0.18 -0.01 -0.21 34 35 36 A A A Frequencies -- 2654.1555 2668.9025 2682.9503 Red. masses -- 1.0794 1.0868 1.0942 Frc consts -- 4.4801 4.5609 4.6404 IR Inten -- 15.2067 0.0000 111.4752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 5 6 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.05 6 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.05 7 1 0.28 0.01 -0.33 0.27 0.01 -0.31 0.16 0.01 -0.18 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.28 -0.01 -0.33 -0.27 0.01 0.31 0.16 -0.01 -0.18 11 1 0.08 0.13 0.19 0.09 0.16 0.21 -0.14 -0.24 -0.33 12 1 0.08 -0.13 0.19 -0.09 0.16 -0.21 -0.14 0.24 -0.33 13 1 -0.08 0.13 0.19 0.09 -0.16 -0.21 0.14 -0.24 -0.33 14 1 -0.08 -0.13 0.19 -0.09 -0.16 0.21 0.14 0.24 -0.33 15 1 -0.28 0.01 -0.33 0.27 -0.01 0.31 -0.16 0.01 -0.18 16 1 -0.28 -0.01 -0.33 -0.27 -0.01 -0.31 -0.16 -0.01 -0.18 37 38 39 A A A Frequencies -- 2730.3755 2732.2064 2733.5859 Red. masses -- 1.0526 1.0505 1.0474 Frc consts -- 4.6233 4.6204 4.6115 IR Inten -- 16.0409 1.1820 43.9369 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.04 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 5 6 -0.01 -0.02 0.00 0.00 0.02 0.00 -0.02 -0.03 0.00 6 6 -0.01 0.02 0.00 0.00 0.02 0.00 -0.02 0.03 0.00 7 1 -0.25 -0.01 0.34 -0.27 -0.01 0.37 0.15 0.01 -0.21 8 1 0.05 0.08 0.00 0.05 0.08 0.00 -0.01 -0.02 0.00 9 1 0.05 -0.08 0.00 -0.05 0.08 0.00 -0.01 0.02 0.00 10 1 -0.25 0.01 0.34 0.27 -0.01 -0.37 0.15 -0.01 -0.21 11 1 0.08 0.13 0.21 -0.05 -0.09 -0.15 0.13 0.22 0.35 12 1 0.08 -0.13 0.21 0.05 -0.09 0.15 0.13 -0.22 0.35 13 1 0.08 -0.13 -0.21 0.05 -0.09 -0.15 0.13 -0.22 -0.35 14 1 0.08 0.13 -0.21 -0.05 -0.09 0.15 0.13 0.22 -0.35 15 1 -0.25 0.01 -0.34 0.27 -0.01 0.37 0.15 -0.01 0.21 16 1 -0.25 -0.01 -0.34 -0.27 -0.01 -0.37 0.15 0.01 0.21 40 41 42 A A A Frequencies -- 2736.9513 2742.8751 2756.6407 Red. masses -- 1.0439 1.0663 1.0764 Frc consts -- 4.6072 4.7264 4.8193 IR Inten -- 29.8385 81.1507 48.6404 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 2 6 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.03 -0.05 0.00 3 6 0.00 -0.01 0.00 -0.03 0.04 0.00 0.03 -0.05 0.00 4 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 5 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.00 0.14 0.04 0.00 -0.05 0.05 0.00 -0.06 8 1 0.04 0.06 0.00 0.37 0.59 0.00 0.37 0.59 0.00 9 1 -0.04 0.06 0.00 0.37 -0.59 0.00 -0.37 0.59 0.00 10 1 0.10 0.00 -0.14 0.04 0.00 -0.05 -0.05 0.00 0.06 11 1 0.14 0.23 0.38 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 12 1 -0.14 0.23 -0.38 -0.01 0.01 -0.02 0.01 -0.01 0.02 13 1 -0.14 0.24 0.38 -0.01 0.01 0.02 0.01 -0.01 -0.02 14 1 0.14 0.24 -0.38 -0.01 -0.01 0.02 -0.01 -0.01 0.02 15 1 0.10 0.00 0.14 0.04 0.00 0.05 -0.05 0.00 -0.06 16 1 -0.10 0.00 -0.14 0.04 0.00 0.05 0.05 0.00 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 392.83078 404.13989 752.14029 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22049 0.21432 0.11516 Rotational constants (GHZ): 4.59419 4.46563 2.39947 2 imaginary frequencies ignored. Zero-point vibrational energy 354645.6 (Joules/Mol) 84.76234 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 454.99 698.85 727.45 987.62 1097.07 (Kelvin) 1122.39 1179.39 1328.31 1363.05 1364.75 1442.38 1498.78 1513.13 1653.51 1658.22 1705.98 1712.60 1714.49 1733.68 1789.16 1806.12 1817.24 1828.48 1842.02 1881.61 1905.85 1932.07 1967.91 1985.79 2629.54 3803.89 3818.73 3839.95 3860.16 3928.40 3931.03 3933.02 3937.86 3946.38 3966.19 Zero-point correction= 0.135077 (Hartree/Particle) Thermal correction to Energy= 0.139591 Thermal correction to Enthalpy= 0.140535 Thermal correction to Gibbs Free Energy= 0.107175 Sum of electronic and zero-point Energies= 0.137856 Sum of electronic and thermal Energies= 0.142370 Sum of electronic and thermal Enthalpies= 0.143314 Sum of electronic and thermal Free Energies= 0.109954 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.595 18.197 70.213 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.282 Vibrational 85.817 12.236 4.801 Vibration 1 0.703 1.643 1.330 Vibration 2 0.842 1.282 0.695 Vibration 3 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.504642D-49 -49.297017 -113.510577 Total V=0 0.682556D+13 12.834138 29.551696 Vib (Bot) 0.139579D-61 -61.855179 -142.426813 Vib (Bot) 1 0.595779D+00 -0.224915 -0.517886 Vib (Bot) 2 0.342627D+00 -0.465178 -1.071113 Vib (Bot) 3 0.323440D+00 -0.490206 -1.128740 Vib (V=0) 0.188789D+01 0.275977 0.635460 Vib (V=0) 1 0.127779D+01 0.106458 0.245130 Vib (V=0) 2 0.110613D+01 0.043806 0.100867 Vib (V=0) 3 0.109549D+01 0.039610 0.091206 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.123699D+06 5.092364 11.725602 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206281 -0.000529935 0.000000572 2 6 0.000112242 -0.000000782 0.000003200 3 6 0.000054141 -0.000094540 -0.000001832 4 6 0.000357479 0.000440789 -0.000000282 5 6 -0.000319796 0.000318735 -0.000004492 6 6 -0.000434530 0.000116601 0.000001607 7 1 0.000078454 0.000152725 -0.000003370 8 1 -0.000039315 -0.000053100 0.000001284 9 1 0.000027060 0.000060208 -0.000001594 10 1 -0.000092776 -0.000143285 0.000002705 11 1 0.000084691 -0.000133308 -0.000004996 12 1 0.000157389 -0.000006409 0.000006459 13 1 0.000154183 -0.000007144 -0.000003468 14 1 0.000083159 -0.000130132 0.000004738 15 1 -0.000092120 -0.000140727 0.000000138 16 1 0.000076021 0.000150305 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529935 RMS 0.000164431 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190688 RMS 0.000059025 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00167 -0.00111 0.00565 0.01631 0.01705 Eigenvalues --- 0.02679 0.02958 0.02986 0.03066 0.03170 Eigenvalues --- 0.03365 0.03381 0.03582 0.07204 0.07396 Eigenvalues --- 0.07755 0.08252 0.08304 0.09118 0.10124 Eigenvalues --- 0.10910 0.10998 0.11037 0.13652 0.15341 Eigenvalues --- 0.15746 0.24581 0.24768 0.25163 0.25178 Eigenvalues --- 0.25190 0.25231 0.25806 0.27169 0.27282 Eigenvalues --- 0.27903 0.34732 0.36843 0.37372 0.40264 Eigenvalues --- 0.43994 0.73648 Eigenvalue 1 is -1.67D-03 should be greater than 0.000000 Eigenvector: D35 D36 D38 D41 D37 1 -0.24496 -0.23376 -0.23376 -0.23374 -0.23374 D39 D42 D40 D43 D26 1 -0.22256 -0.22254 -0.22254 -0.22252 0.17884 Eigenvalue 2 is -1.11D-03 should be greater than 0.000000 Eigenvector: D1 D20 D3 D21 D22 1 0.19339 -0.19339 0.18869 -0.18868 -0.18868 D5 D11 D12 D30 D14 1 0.18868 -0.18260 -0.18260 0.18260 -0.18260 Angle between quadratic step and forces= 46.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067577 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82065 0.00014 0.00000 0.00055 0.00055 2.82120 R2 2.90219 0.00019 0.00000 0.00101 0.00101 2.90321 R3 2.10176 -0.00010 0.00000 -0.00058 -0.00058 2.10118 R4 2.10178 -0.00010 0.00000 -0.00059 -0.00059 2.10119 R5 2.51910 0.00013 0.00000 -0.00001 -0.00001 2.51909 R6 2.06090 0.00003 0.00000 0.00008 0.00008 2.06099 R7 2.82065 0.00014 0.00000 0.00054 0.00054 2.82120 R8 2.06090 0.00003 0.00000 0.00009 0.00009 2.06099 R9 2.90219 0.00019 0.00000 0.00102 0.00102 2.90321 R10 2.10176 -0.00010 0.00000 -0.00058 -0.00058 2.10118 R11 2.10178 -0.00010 0.00000 -0.00059 -0.00059 2.10119 R12 2.90577 0.00008 0.00000 0.00048 0.00048 2.90626 R13 2.09635 -0.00009 0.00000 -0.00052 -0.00052 2.09583 R14 2.09635 -0.00009 0.00000 -0.00051 -0.00051 2.09584 R15 2.09635 -0.00009 0.00000 -0.00052 -0.00052 2.09583 R16 2.09635 -0.00009 0.00000 -0.00051 -0.00051 2.09584 A1 2.03637 -0.00002 0.00000 -0.00029 -0.00029 2.03607 A2 1.89001 -0.00001 0.00000 -0.00046 -0.00046 1.88955 A3 1.88995 -0.00001 0.00000 -0.00041 -0.00041 1.88954 A4 1.90035 -0.00002 0.00000 -0.00056 -0.00056 1.89978 A5 1.90029 -0.00002 0.00000 -0.00057 -0.00057 1.89971 A6 1.83664 0.00008 0.00000 0.00265 0.00265 1.83928 A7 2.17190 0.00001 0.00000 0.00024 0.00024 2.17214 A8 1.99572 -0.00006 0.00000 -0.00074 -0.00074 1.99498 A9 2.11557 0.00006 0.00000 0.00050 0.00050 2.11607 A10 2.17189 0.00001 0.00000 0.00024 0.00024 2.17214 A11 2.11557 0.00006 0.00000 0.00050 0.00050 2.11607 A12 1.99572 -0.00006 0.00000 -0.00074 -0.00074 1.99498 A13 2.03637 -0.00002 0.00000 -0.00029 -0.00029 2.03607 A14 1.89001 -0.00001 0.00000 -0.00044 -0.00044 1.88956 A15 1.88994 -0.00001 0.00000 -0.00042 -0.00042 1.88953 A16 1.90034 -0.00002 0.00000 -0.00057 -0.00057 1.89976 A17 1.90030 -0.00002 0.00000 -0.00057 -0.00057 1.89973 A18 1.83665 0.00008 0.00000 0.00264 0.00264 1.83928 A19 2.07492 0.00001 0.00000 0.00005 0.00005 2.07498 A20 1.88592 -0.00002 0.00000 -0.00062 -0.00062 1.88529 A21 1.88592 -0.00002 0.00000 -0.00067 -0.00067 1.88525 A22 1.88397 -0.00001 0.00000 -0.00035 -0.00035 1.88362 A23 1.88395 -0.00001 0.00000 -0.00039 -0.00039 1.88355 A24 1.83506 0.00007 0.00000 0.00234 0.00234 1.83740 A25 2.07492 0.00001 0.00000 0.00005 0.00005 2.07498 A26 1.88592 -0.00002 0.00000 -0.00063 -0.00063 1.88529 A27 1.88591 -0.00002 0.00000 -0.00067 -0.00067 1.88525 A28 1.88398 -0.00001 0.00000 -0.00036 -0.00036 1.88362 A29 1.88395 -0.00001 0.00000 -0.00039 -0.00039 1.88356 A30 1.83506 0.00007 0.00000 0.00234 0.00234 1.83740 D1 -0.00018 0.00000 0.00000 -0.00037 -0.00037 -0.00055 D2 3.14137 0.00000 0.00000 -0.00031 -0.00031 3.14105 D3 2.14997 -0.00005 0.00000 -0.00170 -0.00170 2.14827 D4 -0.99167 -0.00004 0.00000 -0.00165 -0.00165 -0.99332 D5 -2.15021 0.00004 0.00000 0.00095 0.00095 -2.14926 D6 0.99134 0.00004 0.00000 0.00100 0.00100 0.99234 D7 0.00060 0.00000 0.00000 0.00061 0.00061 0.00121 D8 -2.15246 0.00003 0.00000 0.00161 0.00161 -2.15086 D9 2.15362 -0.00003 0.00000 -0.00047 -0.00047 2.15315 D10 -2.14421 0.00004 0.00000 0.00190 0.00190 -2.14231 D11 1.98591 0.00007 0.00000 0.00290 0.00289 1.98881 D12 0.00881 0.00001 0.00000 0.00082 0.00082 0.00963 D13 2.14529 -0.00004 0.00000 -0.00063 -0.00063 2.14465 D14 -0.00778 -0.00001 0.00000 0.00037 0.00037 -0.00741 D15 -1.98488 -0.00007 0.00000 -0.00171 -0.00171 -1.98659 D16 -0.00019 0.00000 0.00000 0.00010 0.00010 -0.00008 D17 3.14146 0.00000 0.00000 0.00009 0.00009 3.14155 D18 3.14145 0.00000 0.00000 0.00005 0.00005 3.14150 D19 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00005 D20 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00002 D21 2.15025 -0.00004 0.00000 -0.00142 -0.00142 2.14882 D22 -2.14993 0.00004 0.00000 0.00122 0.00122 -2.14871 D23 -3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14157 D24 -0.99140 -0.00004 0.00000 -0.00141 -0.00141 -0.99281 D25 0.99161 0.00004 0.00000 0.00123 0.00123 0.99284 D26 0.00034 0.00000 0.00000 0.00034 0.00034 0.00068 D27 -2.15272 0.00003 0.00000 0.00134 0.00134 -2.15139 D28 2.15336 -0.00003 0.00000 -0.00074 -0.00074 2.15262 D29 -2.14446 0.00004 0.00000 0.00162 0.00162 -2.14284 D30 1.98566 0.00007 0.00000 0.00261 0.00261 1.98828 D31 0.00856 0.00001 0.00000 0.00053 0.00053 0.00909 D32 2.14502 -0.00004 0.00000 -0.00089 -0.00089 2.14412 D33 -0.00804 -0.00001 0.00000 0.00010 0.00010 -0.00794 D34 -1.98515 -0.00007 0.00000 -0.00198 -0.00198 -1.98713 D35 -0.00068 0.00000 0.00000 -0.00061 -0.00061 -0.00129 D36 2.15334 -0.00004 0.00000 -0.00174 -0.00174 2.15160 D37 -2.15467 0.00003 0.00000 0.00060 0.00060 -2.15406 D38 2.15333 -0.00004 0.00000 -0.00174 -0.00174 2.15160 D39 -1.97583 -0.00007 0.00000 -0.00287 -0.00287 -1.97870 D40 -0.00065 0.00000 0.00000 -0.00052 -0.00052 -0.00117 D41 -2.15468 0.00003 0.00000 0.00061 0.00061 -2.15407 D42 -0.00066 0.00000 0.00000 -0.00052 -0.00052 -0.00117 D43 1.97452 0.00007 0.00000 0.00182 0.00182 1.97635 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 16:19:16 2018.