Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12076. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,modredundant,noeigen) freq pm6 geom=connectivity integra l=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=120,19=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.61174 1.70107 0.03603 C -0.72132 1.70105 0.03599 C -1.56545 0.47007 0.03642 C -0.74975 -0.91783 1.60738 C 0.78789 -0.9178 1.60727 C 1.45591 0.47011 0.03646 H 1.17686 2.63382 0.0358 H -1.28646 2.63378 0.0357 H -2.23917 0.50919 0.9205 H -1.09148 -1.49921 2.4882 H 1.12975 -1.49935 2.48794 H 2.13056 0.50926 -0.84691 H 1.12963 -1.49864 0.72608 H -1.09159 -1.49882 0.72634 H -2.24005 0.50913 -0.84698 H 2.12958 0.50921 0.92057 Add virtual bond connecting atoms C3 and H14 Dist= 4.04D+00. Add virtual bond connecting atoms C6 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms C6 and H13 Dist= 3.99D+00. Add virtual bond connecting atoms H9 and C4 Dist= 4.11D+00. Add virtual bond connecting atoms H16 and C5 Dist= 3.92D+00. The following ModRedundant input section has been read: B 5 6 F B 3 4 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3331 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4926 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4926 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.2493 frozen, calculate D2E/DX2 analyt! ! R7 R(3,9) 1.1122 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.1394 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.1122 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5376 calculate D2E/DX2 analytically ! ! R11 R(4,9) 2.1741 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1093 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.1093 calculate D2E/DX2 analytically ! ! R14 R(5,6) 2.2 frozen, calculate D2E/DX2 analyt! ! R15 R(5,11) 1.1093 calculate D2E/DX2 analytically ! ! R16 R(5,13) 1.1093 calculate D2E/DX2 analytically ! ! R17 R(5,16) 2.0756 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.1122 calculate D2E/DX2 analytically ! ! R19 R(6,13) 2.1114 calculate D2E/DX2 analytically ! ! R20 R(6,16) 1.1122 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.4406 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.2114 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 114.3481 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.4409 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2109 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 114.3481 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 108.288 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 129.3322 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 108.2906 calculate D2E/DX2 analytically ! ! A10 A(9,3,14) 84.8481 calculate D2E/DX2 analytically ! ! A11 A(9,3,15) 105.2312 calculate D2E/DX2 analytically ! ! A12 A(14,3,15) 115.0115 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 133.2394 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 107.9452 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 107.9443 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 112.571 calculate D2E/DX2 analytically ! ! A17 A(9,4,14) 83.2085 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.1416 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 107.6804 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 107.9446 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 107.9446 calculate D2E/DX2 analytically ! ! A22 A(4,5,16) 130.2747 calculate D2E/DX2 analytically ! ! A23 A(6,5,11) 143.511 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.1404 calculate D2E/DX2 analytically ! ! A25 A(11,5,16) 115.0789 calculate D2E/DX2 analytically ! ! A26 A(13,5,16) 84.1482 calculate D2E/DX2 analytically ! ! A27 A(1,6,5) 110.411 calculate D2E/DX2 analytically ! ! A28 A(1,6,12) 108.2891 calculate D2E/DX2 analytically ! ! A29 A(1,6,13) 132.9749 calculate D2E/DX2 analytically ! ! A30 A(1,6,16) 108.2884 calculate D2E/DX2 analytically ! ! A31 A(5,6,12) 140.6676 calculate D2E/DX2 analytically ! ! A32 A(12,6,13) 112.7039 calculate D2E/DX2 analytically ! ! A33 A(12,6,16) 105.2307 calculate D2E/DX2 analytically ! ! A34 A(13,6,16) 82.3423 calculate D2E/DX2 analytically ! ! A35 A(3,9,4) 79.2261 calculate D2E/DX2 analytically ! ! A36 A(3,14,4) 80.9311 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0029 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9981 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9941 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -49.6084 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 123.227 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) -26.488 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,16) -123.1553 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 130.3888 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -56.7758 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,13) 153.5091 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 56.8419 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,9) 123.1543 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,14) 24.6119 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,15) -123.2269 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -56.8412 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,14) -155.3836 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,15) 56.7776 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,4) -103.1775 calculate D2E/DX2 analytically ! ! D20 D(14,3,9,4) 26.6474 calculate D2E/DX2 analytically ! ! D21 D(15,3,9,4) 141.1932 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,4) 48.5054 calculate D2E/DX2 analytically ! ! D23 D(9,3,14,4) -60.9731 calculate D2E/DX2 analytically ! ! D24 D(15,3,14,4) -165.3922 calculate D2E/DX2 analytically ! ! D25 D(9,4,5,6) -22.8303 calculate D2E/DX2 analytically ! ! D26 D(9,4,5,11) 149.1449 calculate D2E/DX2 analytically ! ! D27 D(9,4,5,13) -97.6854 calculate D2E/DX2 analytically ! ! D28 D(9,4,5,16) 0.0115 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -171.9639 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 0.0113 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,13) 113.181 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,16) -149.1221 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,6) 74.8647 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,11) -113.1601 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,13) 0.0097 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,16) 97.7066 calculate D2E/DX2 analytically ! ! D37 D(5,4,9,3) 48.1212 calculate D2E/DX2 analytically ! ! D38 D(10,4,9,3) -163.7873 calculate D2E/DX2 analytically ! ! D39 D(14,4,9,3) -60.174 calculate D2E/DX2 analytically ! ! D40 D(5,4,14,3) -106.7032 calculate D2E/DX2 analytically ! ! D41 D(9,4,14,3) 26.6581 calculate D2E/DX2 analytically ! ! D42 D(10,4,14,3) 138.2637 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,1) 41.2388 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,12) -127.9929 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,1) -125.8562 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,12) 64.9121 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611740 1.701074 0.036035 2 6 0 -0.721318 1.701052 0.035991 3 6 0 -1.565451 0.470070 0.036419 4 6 0 -0.749755 -0.917828 1.607380 5 6 0 0.787891 -0.917800 1.607270 6 6 0 1.455909 0.470111 0.036457 7 1 0 1.176861 2.633817 0.035804 8 1 0 -1.286464 2.633782 0.035705 9 1 0 -2.239167 0.509191 0.920497 10 1 0 -1.091477 -1.499213 2.488203 11 1 0 1.129749 -1.499350 2.487936 12 1 0 2.130557 0.509255 -0.846909 13 1 0 1.129625 -1.498636 0.726079 14 1 0 -1.091587 -1.498824 0.726338 15 1 0 -2.240049 0.509125 -0.846983 16 1 0 2.129582 0.509207 0.920569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333058 0.000000 3 C 2.501106 1.492608 0.000000 4 C 3.343867 3.054277 2.249343 0.000000 5 C 3.059136 3.406614 3.151504 1.537646 0.000000 6 C 1.492612 2.501106 3.021360 3.042882 2.200000 7 H 1.090583 2.114979 3.493147 4.335422 3.903177 8 H 2.114976 1.090585 2.181624 3.920734 4.403011 9 H 3.214114 2.122911 1.112213 2.174061 3.416291 10 H 4.376747 4.048711 3.180248 1.109338 2.155483 11 H 4.064833 4.436334 4.141577 2.155477 1.109342 12 H 2.122929 3.214511 3.800300 4.044292 3.140419 13 H 3.313987 3.760348 3.408060 2.155481 1.109347 14 H 3.690148 3.294372 2.139411 1.109342 2.155474 15 H 3.214524 2.122941 1.112208 3.206411 4.150650 16 H 2.122921 3.214126 3.799542 3.286140 2.075582 6 7 8 9 10 6 C 0.000000 7 H 2.181626 0.000000 8 H 3.493148 2.463325 0.000000 9 H 3.799558 4.118976 2.490861 0.000000 10 H 4.047033 5.314279 4.809825 2.794384 0.000000 11 H 3.161473 4.806063 5.379062 4.223825 2.221226 12 H 1.112213 2.490478 4.119303 4.713620 5.053555 13 H 2.111399 4.189974 4.836423 3.926567 2.835203 14 H 3.292776 4.764600 4.194447 2.320940 1.761865 15 H 3.800275 4.119333 2.490508 1.767480 4.059077 16 H 1.112213 2.490874 4.119002 4.368749 4.106878 11 12 13 14 15 11 H 0.000000 12 H 4.019615 0.000000 13 H 1.761857 2.740034 0.000000 14 H 2.835059 4.109708 2.221212 0.000000 15 H 5.148903 4.370606 4.226149 2.797529 0.000000 16 H 2.736898 1.767478 2.251483 3.800769 4.713588 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 1.361246 0.775187 -0.257778 2 6 0 1.488791 -0.551752 -0.260621 3 6 0 0.534736 -1.492910 0.396553 4 6 0 -1.547669 -0.872338 -0.184843 5 6 0 -1.694701 0.658258 -0.181428 6 6 0 0.245682 1.514584 0.403055 7 1 0 2.091233 1.414164 -0.755975 8 1 0 2.326935 -1.037853 -0.761217 9 1 0 0.160539 -2.204022 -0.372415 10 1 0 -2.473403 -1.303670 -0.617972 11 1 0 -2.685892 0.907363 -0.612854 12 1 0 0.685188 2.233003 1.129502 13 1 0 -1.745570 0.994377 0.874548 14 1 0 -1.533352 -1.216669 0.869611 15 1 0 1.103277 -2.117550 1.120151 16 1 0 -0.257466 2.144673 -0.363006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2398659 3.1745480 1.9947945 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.572381643694 1.464891937187 -0.487129737091 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.813407729343 -1.042659781858 -0.492503084757 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 1.010505440882 -2.821190510935 0.749377116771 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 -2.924670104640 -1.648480054637 -0.349301886670 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 -3.202520921281 1.243927797658 -0.342850009183 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.464270840494 2.862149836881 0.761663215193 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 3.951856761790 2.672382156691 -1.428584901931 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 4.397269733003 -1.961258291307 -1.438491666288 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.303375567366 -4.164998813914 -0.703763174702 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 -4.674053707680 -2.463578775590 -1.167798280409 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 -5.075599498960 1.714668229339 -1.158126024015 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 1.294817872951 4.219765037872 2.134449764503 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -3.298649894298 1.879099861331 1.652656749226 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 -2.897614747660 -2.299170391750 1.643326287764 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.084890871771 -4.001588633888 2.116778996688 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -0.486540729235 4.052844275437 -0.685981436415 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 138.5267915866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.368599170318 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.0180 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=3.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.78D-04 Max=1.06D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.44D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.55D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.75D-06 Max=7.98D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.62D-06 Max=1.68D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=3.72D-07 Max=2.56D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 43 RMS=5.45D-08 Max=4.08D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=8.02D-09 Max=5.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.00895 -0.93366 -0.90312 -0.79668 -0.72873 Alpha occ. eigenvalues -- -0.62521 -0.58639 -0.55281 -0.51990 -0.49157 Alpha occ. eigenvalues -- -0.48775 -0.46643 -0.44296 -0.42945 -0.35085 Alpha occ. eigenvalues -- -0.32735 -0.27826 Alpha virt. eigenvalues -- -0.02540 0.01023 0.05694 0.17045 0.17245 Alpha virt. eigenvalues -- 0.18070 0.20158 0.21627 0.21693 0.22310 Alpha virt. eigenvalues -- 0.22446 0.22855 0.23052 0.23462 0.23822 Alpha virt. eigenvalues -- 0.24080 0.24458 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.00895 -0.93366 -0.90312 -0.79668 -0.72873 1 1 C 1S 0.52456 -0.17399 -0.28256 -0.21528 0.14805 2 1PX -0.03041 -0.04987 0.08036 -0.19803 0.00286 3 1PY -0.11717 0.07839 -0.20782 0.22697 0.11836 4 1PZ 0.02345 0.01239 -0.03879 0.11268 0.00644 5 2 C 1S 0.52144 -0.20981 0.26437 -0.20729 -0.15821 6 1PX -0.05121 -0.02649 -0.04488 -0.15073 -0.04074 7 1PY 0.11187 -0.05658 -0.22753 -0.26712 0.09963 8 1PZ 0.02351 0.00658 0.03997 0.11219 0.00628 9 3 C 1S 0.29764 -0.00875 0.46299 0.41652 0.01621 10 1PX 0.07766 -0.08906 0.08326 0.02257 -0.15278 11 1PY 0.07633 -0.02550 -0.03150 -0.12893 -0.04440 12 1PZ -0.06531 0.01288 -0.06386 0.00399 0.01038 13 4 C 1S 0.14760 0.51970 0.13079 -0.12229 0.43977 14 1PX 0.01611 -0.09249 0.02098 0.09863 -0.06331 15 1PY 0.02992 0.12926 -0.04334 -0.05952 -0.23765 16 1PZ 0.02006 0.05086 0.02031 0.01687 0.06185 17 5 C 1S 0.15183 0.53944 -0.04932 -0.09971 -0.43508 18 1PX 0.02319 -0.06215 -0.03184 0.08730 0.10583 19 1PY -0.02432 -0.13322 -0.06932 0.08922 -0.22464 20 1PZ 0.02061 0.05413 -0.01395 0.02134 -0.06250 21 6 C 1S 0.30609 0.06295 -0.45552 0.41158 0.00772 22 1PX 0.08922 -0.09056 -0.08631 -0.00876 0.16641 23 1PY -0.05900 0.01589 -0.04806 0.13110 -0.01713 24 1PZ -0.06717 0.00200 0.06416 0.00559 -0.00729 25 7 H 1S 0.19728 -0.07589 -0.15686 -0.12354 0.11011 26 8 H 1S 0.19569 -0.09508 0.14777 -0.11830 -0.12046 27 9 H 1S 0.12745 0.02506 0.23586 0.23224 0.07039 28 10 H 1S 0.05570 0.24786 0.05915 -0.09196 0.28318 29 11 H 1S 0.05711 0.25610 -0.01604 -0.08113 -0.28030 30 12 H 1S 0.12108 0.02021 -0.22166 0.23940 0.02748 31 13 H 1S 0.08369 0.26287 -0.04959 -0.00662 -0.28614 32 14 H 1S 0.08112 0.24828 0.08776 -0.02182 0.28862 33 15 H 1S 0.11769 -0.01239 0.22350 0.24263 -0.01373 34 16 H 1S 0.13347 0.06712 -0.22944 0.23204 -0.06736 6 7 8 9 10 O O O O O Eigenvalues -- -0.62521 -0.58639 -0.55281 -0.51990 -0.49157 1 1 C 1S -0.30790 -0.02489 -0.00958 -0.00475 0.00122 2 1PX -0.10415 0.33920 0.10355 0.19791 -0.06521 3 1PY -0.21291 0.29625 -0.01877 -0.05704 0.08805 4 1PZ 0.08400 -0.20704 -0.21081 0.20455 -0.05963 5 2 C 1S 0.30805 -0.01610 -0.02198 -0.00770 0.00148 6 1PX 0.13402 0.39384 0.08928 0.17800 0.07946 7 1PY -0.18262 -0.23030 0.04554 0.09407 -0.08685 8 1PZ -0.08120 -0.21273 -0.20131 0.20488 0.09303 9 3 C 1S -0.23491 -0.02121 -0.02137 0.00959 -0.00104 10 1PX 0.09183 0.04547 -0.22658 0.13930 0.29186 11 1PY 0.21871 -0.26678 -0.09135 -0.01041 0.06241 12 1PZ -0.11991 0.02760 -0.09863 0.39656 0.41959 13 4 C 1S 0.13961 0.00344 -0.00940 -0.02596 0.06453 14 1PX -0.07611 -0.13475 0.25687 -0.02717 -0.09423 15 1PY -0.07154 -0.06146 -0.02949 0.00561 0.12842 16 1PZ -0.00014 -0.09416 0.35984 0.26625 -0.04709 17 5 C 1S -0.14320 -0.00641 -0.01471 -0.02361 -0.01530 18 1PX 0.11242 -0.13575 0.26187 -0.04004 0.22644 19 1PY -0.05217 0.03245 0.07447 -0.01218 -0.12801 20 1PZ 0.01649 -0.09337 0.36634 0.27078 0.02053 21 6 C 1S 0.23400 -0.01314 -0.03554 0.00851 -0.00947 22 1PX -0.13427 -0.00245 -0.25172 0.13916 -0.18957 23 1PY 0.18727 0.28025 0.03713 0.03407 -0.06502 24 1PZ 0.12096 0.03711 -0.11568 0.41210 -0.41474 25 7 H 1S -0.30430 0.32098 0.10157 0.00101 0.02698 26 8 H 1S 0.29704 0.33076 0.08541 -0.00429 0.04704 27 9 H 1S -0.16749 0.08257 0.13515 -0.22581 -0.32747 28 10 H 1S 0.12653 0.11791 -0.25163 -0.09121 0.05980 29 11 H 1S -0.14545 0.10738 -0.26487 -0.08301 -0.18241 30 12 H 1S 0.21463 0.12679 -0.11497 0.26264 -0.29947 31 13 H 1S -0.05631 -0.05415 0.25443 0.17793 -0.03249 32 14 H 1S 0.06649 -0.05063 0.25424 0.17205 -0.03458 33 15 H 1S -0.21931 0.11413 -0.09246 0.25572 0.29419 34 16 H 1S 0.16285 0.08456 0.13648 -0.23673 0.24280 11 12 13 14 15 O O O O O Eigenvalues -- -0.48775 -0.46643 -0.44296 -0.42945 -0.35085 1 1 C 1S 0.01072 -0.03683 -0.03734 0.03166 -0.00552 2 1PX -0.03208 0.13091 0.36276 0.06176 0.33565 3 1PY 0.34839 -0.31231 0.01499 0.02201 0.06684 4 1PZ 0.06147 -0.05573 -0.23403 -0.01362 0.49274 5 2 C 1S 0.00903 -0.04000 0.03588 -0.02728 -0.00776 6 1PX 0.00514 0.07955 -0.35417 -0.07157 0.34112 7 1PY -0.35138 0.33380 -0.04860 -0.00821 -0.00332 8 1PZ 0.00613 -0.07571 0.23340 0.02205 0.48955 9 3 C 1S -0.02329 0.03604 0.10706 0.00358 0.00846 10 1PX 0.07024 -0.15763 0.11516 0.07652 -0.14388 11 1PY 0.16533 -0.23913 0.40828 -0.06950 0.05703 12 1PZ -0.17994 0.10907 -0.07192 -0.15005 -0.09098 13 4 C 1S 0.04980 0.07218 0.02660 0.00317 0.06808 14 1PX 0.18242 0.15509 0.03901 -0.22346 0.20284 15 1PY 0.42896 0.36915 0.01517 -0.02798 -0.11753 16 1PZ 0.03828 -0.20851 0.00769 -0.43440 -0.12970 17 5 C 1S 0.07903 0.07603 -0.01712 -0.00789 0.07251 18 1PX 0.15502 0.22190 -0.01400 0.20839 0.18840 19 1PY -0.39361 -0.33415 -0.01757 0.00740 0.15744 20 1PZ 0.00762 -0.20142 -0.03045 0.43816 -0.13721 21 6 C 1S -0.01627 0.04194 -0.10694 -0.00649 0.00741 22 1PX 0.25160 -0.16620 -0.19265 -0.05096 -0.12861 23 1PY -0.15105 0.17654 0.38531 -0.09664 -0.09371 24 1PZ 0.07863 0.16008 0.08029 0.14306 -0.07707 25 7 H 1S 0.12946 -0.07984 0.27951 0.07217 0.03268 26 8 H 1S 0.12986 -0.06790 -0.27983 -0.07016 0.03132 27 9 H 1S -0.02923 0.11761 -0.14081 0.10058 0.09853 28 10 H 1S -0.23477 -0.10567 -0.01478 0.31061 0.00610 29 11 H 1S -0.14521 -0.10596 0.00373 -0.30425 0.00530 30 12 H 1S 0.03125 0.15357 0.11999 0.02021 -0.13784 31 13 H 1S -0.05922 -0.17793 -0.02754 0.33455 -0.02348 32 14 H 1S -0.05452 -0.18663 0.01073 -0.33611 -0.01844 33 15 H 1S -0.14761 0.12642 -0.11307 -0.03026 -0.14174 34 16 H 1S -0.21428 0.06965 0.14003 -0.10940 0.08804 16 17 18 19 20 O O V V V Eigenvalues -- -0.32735 -0.27826 -0.02540 0.01023 0.05694 1 1 C 1S -0.02038 0.02460 0.03276 0.01115 0.00387 2 1PX -0.06972 0.07628 -0.04902 -0.02717 0.36824 3 1PY 0.07616 -0.02198 -0.03591 -0.03099 0.02880 4 1PZ -0.22069 -0.05065 -0.00667 -0.08813 0.57801 5 2 C 1S -0.02449 -0.02187 0.02833 -0.01665 -0.00469 6 1PX -0.05641 -0.07863 -0.05637 0.04318 -0.36585 7 1PY -0.08697 -0.03522 0.02452 -0.02296 -0.03871 8 1PZ -0.22541 0.04774 -0.01099 0.09183 -0.57713 9 3 C 1S 0.07644 -0.14259 -0.21447 -0.15113 -0.01790 10 1PX -0.16755 0.38693 0.43753 0.28669 0.04375 11 1PY 0.22672 -0.24933 -0.23873 -0.14170 -0.01298 12 1PZ 0.26694 -0.24393 -0.16236 -0.10903 -0.00297 13 4 C 1S 0.10876 -0.09284 0.17333 0.20449 0.02716 14 1PX 0.32800 -0.30394 0.34601 0.43200 0.04005 15 1PY -0.22663 0.04820 -0.15936 -0.12714 -0.00375 16 1PZ -0.22230 0.27465 -0.11330 -0.18820 -0.01766 17 5 C 1S 0.11211 0.08211 0.14903 -0.22579 -0.03113 18 1PX 0.28163 0.26793 0.26489 -0.42993 -0.04523 19 1PY 0.28555 0.09993 0.20883 -0.22191 -0.01582 20 1PZ -0.22259 -0.26249 -0.08972 0.19516 0.02072 21 6 C 1S 0.07879 0.13599 -0.20343 0.17668 0.02173 22 1PX -0.12810 -0.31991 0.36444 -0.29699 -0.04640 23 1PY -0.27734 -0.30877 0.28933 -0.21358 -0.02418 24 1PZ 0.28684 0.23871 -0.14109 0.11091 0.00350 25 7 H 1S 0.09747 0.10416 -0.09021 0.06126 0.00555 26 8 H 1S 0.09410 -0.10883 -0.09488 -0.05316 -0.00446 27 9 H 1S -0.17758 0.07424 -0.03226 -0.02409 -0.10475 28 10 H 1S 0.03488 0.01557 -0.06087 -0.13693 -0.01251 29 11 H 1S 0.03711 -0.00827 -0.05142 0.14964 0.01410 30 12 H 1S 0.06291 -0.01879 0.10204 -0.08241 -0.11531 31 13 H 1S -0.01714 -0.15015 0.07871 0.00649 -0.00515 32 14 H 1S -0.01657 0.14925 0.07242 -0.01692 0.00218 33 15 H 1S 0.06240 0.02104 0.10994 0.07073 0.11334 34 16 H 1S -0.18870 -0.07189 -0.03718 0.03721 0.10707 21 22 23 24 25 V V V V V Eigenvalues -- 0.17045 0.17245 0.18070 0.20158 0.21627 1 1 C 1S -0.17704 0.03047 0.17152 0.00602 0.06042 2 1PX 0.36429 -0.03989 -0.22632 -0.02502 0.05165 3 1PY -0.12041 0.04805 0.36230 0.00540 -0.02031 4 1PZ -0.22085 -0.00012 0.12384 0.03424 0.08436 5 2 C 1S -0.16790 -0.04757 -0.17546 0.00878 -0.06165 6 1PX 0.32575 0.05685 0.16300 -0.03060 -0.02653 7 1PY 0.17217 0.07104 0.40366 -0.00685 -0.02917 8 1PZ -0.21485 -0.01843 -0.12840 0.03037 -0.07327 9 3 C 1S 0.19639 0.03461 0.12247 -0.03548 0.06564 10 1PX 0.23243 0.03866 0.24208 -0.06438 0.17141 11 1PY 0.33730 0.05510 0.33428 -0.04422 0.00271 12 1PZ -0.15448 -0.07071 -0.15571 -0.08860 0.24562 13 4 C 1S -0.01757 0.26547 -0.03686 -0.04939 0.05558 14 1PX 0.01080 0.02862 -0.00541 0.23410 -0.10296 15 1PY -0.02331 0.62928 -0.10256 0.05915 0.01386 16 1PZ 0.04835 -0.06515 0.04068 0.32519 -0.17497 17 5 C 1S 0.00719 -0.26214 0.03467 -0.05586 -0.03766 18 1PX 0.02018 -0.14930 0.02530 0.26165 0.01483 19 1PY -0.02412 0.61044 -0.10091 -0.00524 0.04023 20 1PZ 0.04485 0.07419 -0.04141 0.35862 0.09782 21 6 C 1S 0.20092 -0.01580 -0.11574 -0.03736 -0.08374 22 1PX 0.30399 -0.02064 -0.29383 -0.08176 -0.28326 23 1PY -0.29688 0.01589 0.27468 0.03414 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0.13030 0.03159 8 1PZ 0.05494 0.09820 -0.05070 -0.06313 0.01742 9 3 C 1S -0.07719 -0.11229 0.22714 -0.13647 0.01611 10 1PX -0.28984 0.11994 0.09341 0.06214 0.00898 11 1PY 0.05800 0.17428 -0.07762 0.02725 0.00022 12 1PZ -0.45416 0.01479 -0.02691 0.17037 -0.05876 13 4 C 1S 0.01731 0.02383 -0.06688 -0.12125 -0.31121 14 1PX -0.08342 0.01096 0.20164 0.26158 0.12389 15 1PY -0.02866 -0.02401 0.02311 0.07827 0.20460 16 1PZ -0.03109 0.04553 0.20462 0.20649 -0.16549 17 5 C 1S 0.04556 0.04682 0.06558 0.09968 -0.38029 18 1PX -0.13489 -0.03774 -0.19049 -0.25081 0.18669 19 1PY 0.01072 0.01652 -0.01537 0.01955 -0.16777 20 1PZ -0.11407 0.01295 -0.18332 -0.20643 -0.21379 21 6 C 1S -0.03574 -0.14681 -0.20792 0.14285 0.01044 22 1PX -0.15309 0.12147 -0.10063 -0.07084 0.01331 23 1PY -0.08438 -0.16618 -0.06613 0.02432 0.00469 24 1PZ -0.26909 -0.00392 0.03301 -0.16450 -0.05799 25 7 H 1S 0.03081 0.43843 -0.11970 0.17256 0.06829 26 8 H 1S 0.01007 0.45195 0.04221 -0.19214 0.07783 27 9 H 1S -0.32791 0.22283 -0.19093 0.23510 -0.04511 28 10 H 1S -0.08786 0.00049 0.28339 0.36742 0.26792 29 11 H 1S -0.18349 -0.05992 -0.26203 -0.33499 0.30860 30 12 H 1S 0.30465 0.14593 0.18658 0.01348 0.01619 31 13 H 1S 0.07209 -0.04023 0.11407 0.10828 0.46549 32 14 H 1S 0.01278 -0.05682 -0.13627 -0.09423 0.38343 33 15 H 1S 0.51487 0.09157 -0.20990 -0.02518 0.01715 34 16 H 1S -0.18667 0.23129 0.16048 -0.23950 -0.04124 31 32 33 34 V V V V Eigenvalues -- 0.23462 0.23822 0.24080 0.24458 1 1 C 1S -0.01375 0.16606 0.01176 -0.26871 2 1PX -0.34918 0.01216 -0.03534 -0.13538 3 1PY -0.29819 0.16511 0.00146 0.30199 4 1PZ 0.23288 -0.02403 0.00979 0.06056 5 2 C 1S 0.00643 0.16788 -0.01214 0.26925 6 1PX 0.39523 0.04908 0.03441 0.07527 7 1PY -0.21912 -0.16029 0.00788 0.32224 8 1PZ -0.23207 -0.02917 -0.00926 -0.05892 9 3 C 1S 0.05936 -0.34873 0.02135 0.28869 10 1PX 0.01985 -0.07513 0.00064 0.03399 11 1PY 0.14652 0.20906 0.00169 -0.23724 12 1PZ -0.04719 0.11355 -0.06208 -0.06305 13 4 C 1S 0.03623 -0.04799 -0.39101 0.03291 14 1PX -0.08210 0.01115 0.12132 -0.01250 15 1PY -0.01762 0.03297 0.03805 -0.01844 16 1PZ -0.03600 -0.00238 -0.31022 -0.00263 17 5 C 1S -0.02947 -0.06260 0.32794 -0.04061 18 1PX 0.08083 0.02450 -0.09784 0.01756 19 1PY 0.00086 -0.03517 -0.01913 -0.02005 20 1PZ 0.03805 -0.00406 0.27164 0.00225 21 6 C 1S -0.05603 -0.35058 -0.02790 -0.28617 22 1PX -0.04249 -0.03637 0.00132 0.00946 23 1PY 0.14069 -0.21723 0.00054 -0.23628 24 1PZ 0.04714 0.10964 0.06013 0.05912 25 7 H 1S 0.44149 -0.20864 0.01334 0.11905 26 8 H 1S -0.43091 -0.21508 -0.01317 -0.11937 27 9 H 1S 0.02152 0.37371 -0.06129 -0.31561 28 10 H 1S -0.09630 0.04009 0.21060 -0.03180 29 11 H 1S 0.08989 0.05462 -0.16309 0.03782 30 12 H 1S -0.04835 0.26268 -0.01425 0.23582 31 13 H 1S -0.01268 0.03843 -0.43310 0.02412 32 14 H 1S 0.00632 0.02666 0.51414 -0.01852 33 15 H 1S 0.04501 0.26023 0.01865 -0.23626 34 16 H 1S -0.02352 0.37117 0.06516 0.31030 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10800 2 1PX 0.03876 1.01212 3 1PY 0.04786 0.02444 1.00682 4 1PZ 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0.00000 0.00000 0.91712 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 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29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.18871 17 5 C 1S 0.00000 1.14845 18 1PX 0.00000 0.00000 0.96050 19 1PY 0.00000 0.00000 0.00000 0.98137 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.19132 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 1.13843 22 1PX 0.00000 0.90801 23 1PY 0.00000 0.00000 1.07344 24 1PZ 0.00000 0.00000 0.00000 1.16771 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86245 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 0.86243 27 9 H 1S 0.00000 0.86828 28 10 H 1S 0.00000 0.00000 0.85256 29 11 H 1S 0.00000 0.00000 0.00000 0.84727 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.83793 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 0.87055 32 14 H 1S 0.00000 0.87180 33 15 H 1S 0.00000 0.00000 0.84105 34 16 H 1S 0.00000 0.00000 0.00000 0.86301 Gross orbital populations: 1 1 1 C 1S 1.10800 2 1PX 1.01212 3 1PY 1.00682 4 1PZ 1.02123 5 2 C 1S 1.10872 6 1PX 1.02280 7 1PY 0.99951 8 1PZ 1.02261 9 3 C 1S 1.14506 10 1PX 0.91712 11 1PY 1.06057 12 1PZ 1.15564 13 4 C 1S 1.15050 14 1PX 0.94487 15 1PY 0.98916 16 1PZ 1.18871 17 5 C 1S 1.14845 18 1PX 0.96050 19 1PY 0.98137 20 1PZ 1.19132 21 6 C 1S 1.13843 22 1PX 0.90801 23 1PY 1.07344 24 1PZ 1.16771 25 7 H 1S 0.86245 26 8 H 1S 0.86243 27 9 H 1S 0.86828 28 10 H 1S 0.85256 29 11 H 1S 0.84727 30 12 H 1S 0.83793 31 13 H 1S 0.87055 32 14 H 1S 0.87180 33 15 H 1S 0.84105 34 16 H 1S 0.86301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148176 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153634 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.278381 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.273241 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.281642 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.287587 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 0.862445 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862434 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868283 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852564 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847268 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837935 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 0.870546 0.000000 0.000000 0.000000 14 H 0.000000 0.871800 0.000000 0.000000 15 H 0.000000 0.000000 0.841053 0.000000 16 H 0.000000 0.000000 0.000000 0.863011 Mulliken charges: 1 1 C -0.148176 2 C -0.153634 3 C -0.278381 4 C -0.273241 5 C -0.281642 6 C -0.287587 7 H 0.137555 8 H 0.137566 9 H 0.131717 10 H 0.147436 11 H 0.152732 12 H 0.162065 13 H 0.129454 14 H 0.128200 15 H 0.158947 16 H 0.136989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010621 2 C -0.016068 3 C 0.012283 4 C 0.002396 5 C 0.000544 6 C 0.011467 APT charges: 1 1 C -0.148176 2 C -0.153634 3 C -0.278381 4 C -0.273241 5 C -0.281642 6 C -0.287587 7 H 0.137555 8 H 0.137566 9 H 0.131717 10 H 0.147436 11 H 0.152732 12 H 0.162065 13 H 0.129454 14 H 0.128200 15 H 0.158947 16 H 0.136989 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010621 2 C -0.016068 3 C 0.012283 4 C 0.002396 5 C 0.000544 6 C 0.011467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4172 Y= 0.0111 Z= 0.2035 Tot= 0.4643 N-N= 1.385267915866D+02 E-N=-2.359738321187D+02 KE=-2.048242256622D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.008948 -1.027024 2 O -0.933656 -0.963729 3 O -0.903125 -0.928324 4 O -0.796677 -0.807631 5 O -0.728733 -0.763469 6 O -0.625206 -0.657027 7 O -0.586386 -0.580052 8 O -0.552811 -0.564720 9 O -0.519897 -0.533683 10 O -0.491572 -0.517272 11 O -0.487747 -0.471188 12 O -0.466433 -0.449840 13 O -0.442964 -0.445655 14 O -0.429450 -0.466767 15 O -0.350854 -0.372244 16 O -0.327347 -0.360537 17 O -0.278260 -0.332050 18 V -0.025403 -0.318722 19 V 0.010229 -0.299681 20 V 0.056938 -0.249295 21 V 0.170445 -0.183307 22 V 0.172447 -0.177704 23 V 0.180700 -0.171467 24 V 0.201575 -0.237942 25 V 0.216274 -0.222430 26 V 0.216933 -0.221579 27 V 0.223101 -0.227858 28 V 0.224459 -0.212000 29 V 0.228551 -0.216288 30 V 0.230520 -0.235047 31 V 0.234616 -0.182603 32 V 0.238217 -0.230042 33 V 0.240802 -0.230587 34 V 0.244579 -0.191150 Total kinetic energy from orbitals=-2.048242256622D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.897 -1.198 60.548 23.173 1.068 28.842 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001526340 -0.027443731 -0.001792271 2 6 -0.002458507 -0.026582432 -0.002102468 3 6 -0.016846368 0.047458938 0.066991796 4 6 0.057438064 -0.030002682 -0.063905728 5 6 -0.065028164 -0.026168172 -0.068067957 6 6 0.021547355 0.046839698 0.067697656 7 1 0.001557006 -0.000242636 0.000780238 8 1 -0.001471072 -0.000026277 0.000872701 9 1 -0.001265881 0.001457773 -0.006552188 10 1 -0.016126718 0.039524670 -0.003413526 11 1 0.016446808 0.040476067 -0.003286723 12 1 -0.022013356 -0.034837503 0.004617147 13 1 -0.000292485 -0.001947003 0.005279241 14 1 0.000149267 0.000691439 0.005086622 15 1 0.022468871 -0.034666692 0.003963694 16 1 0.004368842 0.005468544 -0.006168236 ------------------------------------------------------------------- Cartesian Forces: Max 0.068067957 RMS 0.029213384 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042860476 RMS 0.012450074 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00490 -0.00457 0.00032 0.00260 0.00462 Eigenvalues --- 0.00555 0.00784 0.01359 0.01439 0.01569 Eigenvalues --- 0.01689 0.01800 0.02173 0.02322 0.03095 Eigenvalues --- 0.03621 0.04215 0.04630 0.05341 0.06277 Eigenvalues --- 0.06935 0.07319 0.07956 0.10187 0.10665 Eigenvalues --- 0.10725 0.20344 0.20554 0.21280 0.21497 Eigenvalues --- 0.22619 0.23411 0.23770 0.24366 0.26144 Eigenvalues --- 0.27069 0.31829 0.36572 0.36985 0.72609 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.50039998D-02 EMin=-4.89551219D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.04855928 RMS(Int)= 0.00306385 Iteration 2 RMS(Cart)= 0.00257169 RMS(Int)= 0.00152477 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00152475 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152475 Iteration 1 RMS(Cart)= 0.00010372 RMS(Int)= 0.00012421 Iteration 2 RMS(Cart)= 0.00005375 RMS(Int)= 0.00013860 Iteration 3 RMS(Cart)= 0.00002859 RMS(Int)= 0.00015592 Iteration 4 RMS(Cart)= 0.00001561 RMS(Int)= 0.00016727 Iteration 5 RMS(Cart)= 0.00000873 RMS(Int)= 0.00017400 Iteration 6 RMS(Cart)= 0.00000498 RMS(Int)= 0.00017789 Iteration 7 RMS(Cart)= 0.00000288 RMS(Int)= 0.00018013 Iteration 8 RMS(Cart)= 0.00000169 RMS(Int)= 0.00018142 Iteration 9 RMS(Cart)= 0.00000099 RMS(Int)= 0.00018216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51911 0.00097 0.00000 0.00550 0.00635 2.52546 R2 2.82063 -0.02270 0.00000 -0.02938 -0.02937 2.79126 R3 2.06090 0.00060 0.00000 0.00291 0.00291 2.06381 R4 2.82062 -0.02494 0.00000 -0.02974 -0.02880 2.79182 R5 2.06091 0.00074 0.00000 0.00161 0.00161 2.06252 R6 4.25064 -0.02736 0.00000 0.00000 -0.00001 4.25063 R7 2.10178 -0.02012 0.00000 -0.02014 -0.01917 2.08261 R8 4.04290 -0.00817 0.00000 0.00591 0.00686 4.04976 R9 2.10177 -0.01799 0.00000 -0.02647 -0.02647 2.07530 R10 2.90573 -0.04286 0.00000 -0.08073 -0.08153 2.82420 R11 4.10838 -0.00233 0.00000 0.06714 0.06741 4.17579 R12 2.09635 -0.01846 0.00000 -0.02367 -0.02367 2.07267 R13 2.09635 -0.01558 0.00000 -0.01238 -0.01074 2.08561 R14 4.15740 -0.03244 0.00000 0.00000 0.00000 4.15740 R15 2.09635 -0.01876 0.00000 -0.02398 -0.02398 2.07238 R16 2.09636 -0.00964 0.00000 -0.01051 -0.01052 2.08584 R17 3.92228 -0.00235 0.00000 0.05369 0.05418 3.97646 R18 2.10178 -0.01825 0.00000 -0.02782 -0.02782 2.07395 R19 3.98997 -0.00870 0.00000 0.04192 0.04274 4.03270 R20 2.10178 -0.01503 0.00000 -0.01647 -0.01633 2.08544 A1 2.17190 0.00485 0.00000 0.00726 0.00652 2.17842 A2 2.11554 -0.00092 0.00000 -0.00639 -0.00602 2.10952 A3 1.99575 -0.00392 0.00000 -0.00087 -0.00051 1.99524 A4 2.17190 0.00202 0.00000 -0.00305 -0.00280 2.16911 A5 2.11553 0.00030 0.00000 -0.00136 -0.00149 2.11404 A6 1.99575 -0.00232 0.00000 0.00441 0.00428 2.00003 A7 1.88998 0.00429 0.00000 0.03307 0.03300 1.92298 A8 2.25727 -0.00584 0.00000 0.00167 -0.00014 2.25713 A9 1.89003 0.01697 0.00000 0.05147 0.04970 1.93972 A10 1.48088 0.00884 0.00000 -0.02227 -0.02285 1.45803 A11 1.83663 0.00080 0.00000 0.03211 0.02979 1.86642 A12 2.00733 -0.02101 0.00000 -0.08153 -0.07939 1.92794 A13 2.32547 0.00367 0.00000 0.03382 0.03152 2.35699 A14 1.88400 0.01196 0.00000 0.05097 0.05081 1.93481 A15 1.88398 0.00222 0.00000 0.02260 0.02350 1.90748 A16 1.96473 -0.02076 0.00000 -0.08099 -0.07915 1.88558 A17 1.45226 0.00497 0.00000 -0.05145 -0.05149 1.40077 A18 1.83507 -0.00052 0.00000 0.01312 0.01060 1.84567 A19 1.87938 0.00733 0.00000 0.01080 0.00994 1.88931 A20 1.88399 0.01299 0.00000 0.07283 0.06985 1.95383 A21 1.88399 0.00478 0.00000 0.02989 0.02984 1.91383 A22 2.27372 0.00746 0.00000 0.01111 0.01054 2.28426 A23 2.50474 -0.02242 0.00000 -0.09835 -0.09831 2.40643 A24 1.83505 -0.00911 0.00000 -0.00357 -0.00300 1.83205 A25 2.00851 -0.02313 0.00000 -0.10384 -0.10255 1.90595 A26 1.46866 0.00486 0.00000 -0.00578 -0.00610 1.46256 A27 1.92703 -0.00533 0.00000 -0.02082 -0.02065 1.90638 A28 1.89000 0.01972 0.00000 0.06851 0.06637 1.95637 A29 2.32085 -0.00439 0.00000 -0.01818 -0.01777 2.30308 A30 1.88999 0.00277 0.00000 0.02133 0.02224 1.91223 A31 2.45511 -0.01648 0.00000 -0.05720 -0.05767 2.39744 A32 1.96705 -0.01887 0.00000 -0.06308 -0.06280 1.90426 A33 1.83662 -0.01058 0.00000 -0.01477 -0.01412 1.82250 A34 1.43714 0.00849 0.00000 0.00052 0.00003 1.43718 A35 1.38276 -0.00952 0.00000 -0.02624 -0.02672 1.35604 A36 1.41251 -0.00755 0.00000 -0.00046 -0.00119 1.41132 D1 0.00005 0.00198 0.00000 0.00991 0.00913 0.00918 D2 3.14156 0.00229 0.00000 0.00475 0.00472 -3.13690 D3 -3.14149 0.00167 0.00000 0.01435 0.01285 -3.12864 D4 0.00002 0.00197 0.00000 0.00919 0.00845 0.00847 D5 -0.86583 0.00754 0.00000 -0.00969 -0.00989 -0.87572 D6 2.15072 -0.00576 0.00000 -0.06868 -0.07262 2.07810 D7 -0.46230 0.00621 0.00000 -0.02700 -0.02754 -0.48985 D8 -2.14947 -0.00676 0.00000 -0.04055 -0.04090 -2.19036 D9 2.27571 0.00784 0.00000 -0.01385 -0.01340 2.26232 D10 -0.99093 -0.00547 0.00000 -0.07285 -0.07613 -1.06705 D11 2.67924 0.00650 0.00000 -0.03117 -0.03105 2.64819 D12 0.99208 -0.00646 0.00000 -0.04472 -0.04440 0.94767 D13 2.14945 0.00287 0.00000 0.05369 0.05274 2.20218 D14 0.42956 -0.01036 0.00000 0.05442 0.05522 0.48478 D15 -2.15071 0.01454 0.00000 0.13391 0.13532 -2.01540 D16 -0.99207 0.00258 0.00000 0.05853 0.05688 -0.93519 D17 -2.71196 -0.01065 0.00000 0.05926 0.05936 -2.65259 D18 0.99096 0.01426 0.00000 0.13875 0.13946 1.13042 D19 -1.80079 0.00168 0.00000 0.02519 0.02439 -1.77640 D20 0.46508 -0.00072 0.00000 0.02429 0.02101 0.48609 D21 2.46429 -0.02020 0.00000 -0.06517 -0.06760 2.39669 D22 0.84658 0.00320 0.00000 -0.09355 -0.09451 0.75207 D23 -1.06418 -0.00869 0.00000 -0.11847 -0.11853 -1.18271 D24 -2.88664 -0.01306 0.00000 -0.14151 -0.14097 -3.02761 D25 -0.39846 -0.00174 0.00000 0.08642 0.08774 -0.31072 D26 2.60307 -0.01398 0.00000 0.00727 0.00324 2.60631 D27 -1.70493 -0.01583 0.00000 0.05355 0.05401 -1.65092 D28 0.00020 -0.00152 0.00000 0.07732 0.07776 0.07796 D29 -3.00134 0.01567 0.00000 0.10115 0.10281 -2.89852 D30 0.00020 0.00343 0.00000 0.02200 0.01831 0.01851 D31 1.97538 0.00158 0.00000 0.06828 0.06908 2.04446 D32 -2.60267 0.01589 0.00000 0.09205 0.09284 -2.50984 D33 1.30664 0.00931 0.00000 0.04982 0.05042 1.35706 D34 -1.97502 -0.00293 0.00000 -0.02933 -0.03408 -2.00910 D35 0.00017 -0.00478 0.00000 0.01695 0.01669 0.01686 D36 1.70530 0.00953 0.00000 0.04072 0.04045 1.74575 D37 0.83987 0.00119 0.00000 -0.11584 -0.11626 0.72362 D38 -2.85863 -0.00916 0.00000 -0.09994 -0.10252 -2.96115 D39 -1.05024 -0.00729 0.00000 -0.10448 -0.10421 -1.15445 D40 -1.86232 -0.00786 0.00000 0.00011 -0.00066 -1.86298 D41 0.46527 -0.00200 0.00000 0.02206 0.01884 0.48411 D42 2.41316 -0.02228 0.00000 -0.07468 -0.07655 2.33660 D43 0.71975 -0.00546 0.00000 -0.02358 -0.02264 0.69711 D44 -2.23390 0.00961 0.00000 0.04810 0.04764 -2.18626 D45 -2.19660 0.00652 0.00000 0.06918 0.06516 -2.13144 D46 1.13293 0.02159 0.00000 0.14086 0.13544 1.26837 Item Value Threshold Converged? Maximum Force 0.044677 0.000450 NO RMS Force 0.011113 0.000300 NO Maximum Displacement 0.201254 0.001800 NO RMS Displacement 0.048531 0.001200 NO Predicted change in Energy=-3.753256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608467 1.696397 0.074161 2 6 0 -0.727945 1.698306 0.070524 3 6 0 -1.561717 0.479236 0.034308 4 6 0 -0.728705 -0.902277 1.601800 5 6 0 0.765313 -0.928129 1.573935 6 6 0 1.450143 0.483339 0.031607 7 1 0 1.170003 2.632256 0.113892 8 1 0 -1.290867 2.632938 0.099163 9 1 0 -2.282621 0.486824 0.867855 10 1 0 -1.110963 -1.392714 2.505319 11 1 0 1.182638 -1.445020 2.446468 12 1 0 2.093784 0.458515 -0.856983 13 1 0 1.110328 -1.513285 0.703943 14 1 0 -1.119423 -1.490445 0.753590 15 1 0 -2.146352 0.426729 -0.893855 16 1 0 2.154563 0.492359 0.881063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336418 0.000000 3 C 2.488527 1.477369 0.000000 4 C 3.297698 3.017919 2.249337 0.000000 5 C 3.026889 3.374644 3.125091 1.494501 0.000000 6 C 1.477072 2.494339 3.011864 3.022055 2.200002 7 H 1.092123 2.115738 3.479098 4.279238 3.869346 8 H 2.117830 1.091439 2.171635 3.882227 4.368527 9 H 3.232863 2.126133 1.102071 2.209735 3.433735 10 H 4.290638 3.953396 3.132614 1.096812 2.145630 11 H 3.978192 4.379033 4.129499 2.158996 1.096654 12 H 2.146055 3.218619 3.762648 3.982940 3.097899 13 H 3.309162 3.754302 3.399761 2.135771 1.103779 14 H 3.688250 3.284504 2.143043 1.103659 2.131055 15 H 3.184044 2.135138 1.098199 3.162953 4.050113 16 H 2.119248 3.228023 3.811549 3.282941 2.104251 6 7 8 9 10 6 C 0.000000 7 H 2.168662 0.000000 8 H 3.484032 2.460914 0.000000 9 H 3.825291 4.134241 2.486015 0.000000 10 H 4.024685 5.207890 4.693382 2.754403 0.000000 11 H 3.101884 4.697366 5.315808 4.269901 2.294951 12 H 1.097489 2.553648 4.134997 4.704124 5.000253 13 H 2.134015 4.187748 4.829355 3.942005 2.862451 14 H 3.319601 4.758922 4.178511 2.296884 1.754474 15 H 3.714089 4.108297 2.566183 1.767993 3.992091 16 H 1.103570 2.477311 4.130913 4.437207 4.105529 11 12 13 14 15 11 H 0.000000 12 H 3.920003 0.000000 13 H 1.745360 2.700310 0.000000 14 H 2.857863 4.088654 2.230420 0.000000 15 H 5.073793 4.240416 4.113706 2.728408 0.000000 16 H 2.673681 1.739438 2.268129 3.829719 4.653226 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 1.331821 0.784395 -0.270749 2 6 0 1.477063 -0.544102 -0.267236 3 6 0 0.553797 -1.480347 0.406296 4 6 0 -1.523016 -0.864752 -0.199846 5 6 0 -1.688725 0.620104 -0.164138 6 6 0 0.239277 1.515048 0.403219 7 1 0 2.042682 1.424363 -0.797864 8 1 0 2.311940 -1.021732 -0.783076 9 1 0 0.200347 -2.243798 -0.305586 10 1 0 -2.370054 -1.340061 -0.709361 11 1 0 -2.626702 0.939256 -0.634236 12 1 0 0.615161 2.203252 1.171054 13 1 0 -1.764632 0.960104 0.883224 14 1 0 -1.534848 -1.257842 0.831369 15 1 0 1.057247 -2.013728 1.223659 16 1 0 -0.272443 2.168108 -0.324463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2583412 3.2316902 2.0325149 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 139.0911507221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000619 0.001612 -0.004988 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.331170170152 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 1.0161 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 -0.000946687 -0.019714604 -0.004613907 2 6 0.000620091 -0.019342200 -0.003044042 3 6 -0.013979407 0.033754172 0.063220152 4 6 0.038400683 -0.025388062 -0.060957319 5 6 -0.045117743 -0.018261947 -0.065688438 6 6 0.019707687 0.031484957 0.067830159 7 1 0.000891901 0.000127193 0.001439650 8 1 -0.000830772 0.000234520 0.002008421 9 1 -0.003276029 0.002471251 -0.004298227 10 1 -0.014066347 0.035817181 -0.000863797 11 1 0.013798144 0.036441939 -0.000107377 12 1 -0.021528530 -0.030239515 0.000138058 13 1 0.000504185 -0.002709946 0.002120328 14 1 -0.000996744 -0.000811187 0.002713290 15 1 0.020744914 -0.030268240 0.002692904 16 1 0.006074656 0.006404490 -0.002589857 ------------------------------------------------------------------- Cartesian Forces: Max 0.067830159 RMS 0.025210011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031951526 RMS 0.010625600 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.74D-02 DEPred=-3.75D-02 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 5.61D-01 DXNew= 5.0454D-01 1.6830D+00 Trust test= 9.97D-01 RLast= 5.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.594 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08872105 RMS(Int)= 0.01814395 Iteration 2 RMS(Cart)= 0.01493208 RMS(Int)= 0.00859917 Iteration 3 RMS(Cart)= 0.00031254 RMS(Int)= 0.00859213 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00859213 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00859213 Iteration 1 RMS(Cart)= 0.00056139 RMS(Int)= 0.00066437 Iteration 2 RMS(Cart)= 0.00029074 RMS(Int)= 0.00074120 Iteration 3 RMS(Cart)= 0.00015510 RMS(Int)= 0.00083406 Iteration 4 RMS(Cart)= 0.00008519 RMS(Int)= 0.00089532 Iteration 5 RMS(Cart)= 0.00004801 RMS(Int)= 0.00093193 Iteration 6 RMS(Cart)= 0.00002762 RMS(Int)= 0.00095329 Iteration 7 RMS(Cart)= 0.00001613 RMS(Int)= 0.00096570 Iteration 8 RMS(Cart)= 0.00000952 RMS(Int)= 0.00097292 Iteration 9 RMS(Cart)= 0.00000565 RMS(Int)= 0.00097714 Iteration 10 RMS(Cart)= 0.00000337 RMS(Int)= 0.00097961 Iteration 11 RMS(Cart)= 0.00000202 RMS(Int)= 0.00098106 Iteration 12 RMS(Cart)= 0.00000121 RMS(Int)= 0.00098192 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00098243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52546 0.00021 0.01270 0.00000 0.01867 2.54413 R2 2.79126 -0.01509 -0.05874 0.00000 -0.05802 2.73324 R3 2.06381 0.00062 0.00582 0.00000 0.00582 2.06963 R4 2.79182 -0.01672 -0.05759 0.00000 -0.05166 2.74017 R5 2.06252 0.00068 0.00323 0.00000 0.00323 2.06575 R6 4.25063 -0.02700 -0.00002 0.00000 0.00000 4.25063 R7 2.08261 -0.01477 -0.03833 0.00000 -0.03129 2.05132 R8 4.04976 -0.00881 0.01373 0.00000 0.01744 4.06720 R9 2.07530 -0.01187 -0.05295 0.00000 -0.05295 2.02235 R10 2.82420 -0.02694 -0.16306 0.00000 -0.16834 2.65585 R11 4.17579 -0.00317 0.13483 0.00000 0.13540 4.31119 R12 2.07267 -0.01182 -0.04734 0.00000 -0.04734 2.02533 R13 2.08561 -0.01085 -0.02148 0.00000 -0.01162 2.07399 R14 4.15740 -0.03195 0.00001 0.00000 0.00000 4.15740 R15 2.07238 -0.01201 -0.04795 0.00000 -0.04795 2.02442 R16 2.08584 -0.00607 -0.02104 0.00000 -0.02003 2.06581 R17 3.97646 -0.00233 0.10835 0.00000 0.11016 4.08661 R18 2.07395 -0.01205 -0.05565 0.00000 -0.05565 2.01831 R19 4.03270 -0.00841 0.08548 0.00000 0.08800 4.12071 R20 2.08544 -0.01074 -0.03267 0.00000 -0.03028 2.05516 A1 2.17842 0.00399 0.01305 0.00000 0.00783 2.18625 A2 2.10952 -0.00130 -0.01203 0.00000 -0.00938 2.10014 A3 1.99524 -0.00269 -0.00103 0.00000 0.00153 1.99677 A4 2.16911 0.00205 -0.00559 0.00000 -0.00490 2.16421 A5 2.11404 -0.00044 -0.00299 0.00000 -0.00336 2.11067 A6 2.00003 -0.00161 0.00857 0.00000 0.00824 2.00827 A7 1.92298 0.00356 0.06600 0.00000 0.06416 1.98714 A8 2.25713 -0.00403 -0.00028 0.00000 -0.01110 2.24603 A9 1.93972 0.01302 0.09939 0.00000 0.08751 2.02723 A10 1.45803 0.00865 -0.04569 0.00000 -0.04681 1.41122 A11 1.86642 0.00022 0.05957 0.00000 0.04460 1.91102 A12 1.92794 -0.01906 -0.15879 0.00000 -0.14557 1.78236 A13 2.35699 0.00341 0.06304 0.00000 0.04903 2.40601 A14 1.93481 0.01037 0.10162 0.00000 0.10028 2.03509 A15 1.90748 0.00184 0.04699 0.00000 0.05020 1.95768 A16 1.88558 -0.01860 -0.15830 0.00000 -0.14653 1.73905 A17 1.40077 0.00489 -0.10298 0.00000 -0.10110 1.29968 A18 1.84567 -0.00081 0.02120 0.00000 0.00526 1.85093 A19 1.88931 0.00610 0.01987 0.00000 0.01548 1.90479 A20 1.95383 0.01056 0.13969 0.00000 0.11942 2.07326 A21 1.91383 0.00450 0.05967 0.00000 0.05791 1.97173 A22 2.28426 0.00681 0.02108 0.00000 0.01819 2.30246 A23 2.40643 -0.01989 -0.19662 0.00000 -0.19369 2.21274 A24 1.83205 -0.00744 -0.00599 0.00000 -0.00577 1.82628 A25 1.90595 -0.02123 -0.20510 0.00000 -0.19397 1.71199 A26 1.46256 0.00499 -0.01220 0.00000 -0.01355 1.44901 A27 1.90638 -0.00405 -0.04130 0.00000 -0.04074 1.86564 A28 1.95637 0.01553 0.13273 0.00000 0.11745 2.07382 A29 2.30308 -0.00248 -0.03554 0.00000 -0.03390 2.26918 A30 1.91223 0.00311 0.04448 0.00000 0.04813 1.96036 A31 2.39744 -0.01455 -0.11534 0.00000 -0.11612 2.28133 A32 1.90426 -0.01748 -0.12560 0.00000 -0.12085 1.78340 A33 1.82250 -0.00885 -0.02823 0.00000 -0.02511 1.79739 A34 1.43718 0.00846 0.00007 0.00000 -0.00183 1.43535 A35 1.35604 -0.01004 -0.05344 0.00000 -0.05575 1.30029 A36 1.41132 -0.00796 -0.00238 0.00000 -0.00580 1.40552 D1 0.00918 0.00114 0.01825 0.00000 0.01363 0.02280 D2 -3.13690 0.00202 0.00945 0.00000 0.00918 -3.12772 D3 -3.12864 0.00053 0.02570 0.00000 0.01713 -3.11151 D4 0.00847 0.00141 0.01689 0.00000 0.01269 0.02116 D5 -0.87572 0.00655 -0.01978 0.00000 -0.02160 -0.89733 D6 2.07810 -0.00788 -0.14524 0.00000 -0.16663 1.91146 D7 -0.48985 0.00613 -0.05509 0.00000 -0.05843 -0.54828 D8 -2.19036 -0.00772 -0.08180 0.00000 -0.08340 -2.27376 D9 2.26232 0.00713 -0.02679 0.00000 -0.02495 2.23737 D10 -1.06705 -0.00730 -0.15225 0.00000 -0.16998 -1.23703 D11 2.64819 0.00670 -0.06210 0.00000 -0.06177 2.58641 D12 0.94767 -0.00714 -0.08881 0.00000 -0.08674 0.86093 D13 2.20218 0.00410 0.10547 0.00000 0.10025 2.30244 D14 0.48478 -0.00902 0.11044 0.00000 0.11495 0.59973 D15 -2.01540 0.01480 0.27064 0.00000 0.27879 -1.73661 D16 -0.93519 0.00327 0.11376 0.00000 0.10449 -0.83070 D17 -2.65259 -0.00985 0.11873 0.00000 0.11918 -2.53341 D18 1.13042 0.01397 0.27892 0.00000 0.28302 1.41344 D19 -1.77640 0.00044 0.04878 0.00000 0.04376 -1.73264 D20 0.48609 -0.00002 0.04202 0.00000 0.02220 0.50830 D21 2.39669 -0.01750 -0.13519 0.00000 -0.14813 2.24856 D22 0.75207 0.00255 -0.18902 0.00000 -0.19232 0.55975 D23 -1.18271 -0.00854 -0.23705 0.00000 -0.23538 -1.41809 D24 -3.02761 -0.01210 -0.28195 0.00000 -0.27766 2.97792 D25 -0.31072 -0.00118 0.17548 0.00000 0.18061 -0.13012 D26 2.60631 -0.01503 0.00647 0.00000 -0.01300 2.59330 D27 -1.65092 -0.01510 0.10802 0.00000 0.10956 -1.54136 D28 0.07796 -0.00044 0.15552 0.00000 0.15618 0.23415 D29 -2.89852 0.01563 0.20563 0.00000 0.21402 -2.68450 D30 0.01851 0.00177 0.03662 0.00000 0.02041 0.03892 D31 2.04446 0.00170 0.13816 0.00000 0.14298 2.18744 D32 -2.50984 0.01636 0.18567 0.00000 0.18960 -2.32024 D33 1.35706 0.00953 0.10085 0.00000 0.10284 1.45990 D34 -2.00910 -0.00433 -0.06816 0.00000 -0.09077 -2.09987 D35 0.01686 -0.00440 0.03338 0.00000 0.03179 0.04865 D36 1.74575 0.01026 0.08089 0.00000 0.07841 1.82416 D37 0.72362 0.00088 -0.23251 0.00000 -0.23348 0.49014 D38 -2.96115 -0.00948 -0.20504 0.00000 -0.21677 3.10526 D39 -1.15445 -0.00707 -0.20842 0.00000 -0.20633 -1.36078 D40 -1.86298 -0.00681 -0.00131 0.00000 -0.00552 -1.86850 D41 0.48411 -0.00142 0.03769 0.00000 0.01871 0.50283 D42 2.33660 -0.01956 -0.15311 0.00000 -0.16192 2.17469 D43 0.69711 -0.00503 -0.04528 0.00000 -0.03840 0.65872 D44 -2.18626 0.00919 0.09529 0.00000 0.09058 -2.09568 D45 -2.13144 0.00611 0.13032 0.00000 0.10902 -2.02242 D46 1.26837 0.02033 0.27089 0.00000 0.23800 1.50637 Item Value Threshold Converged? Maximum Force 0.028776 0.000450 NO RMS Force 0.009035 0.000300 NO Maximum Displacement 0.417563 0.001800 NO RMS Displacement 0.096240 0.001200 NO Predicted change in Energy=-6.115831D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605096 1.683210 0.149581 2 6 0 -0.741145 1.687354 0.138251 3 6 0 -1.554755 0.492406 0.025403 4 6 0 -0.684134 -0.874376 1.585356 5 6 0 0.717624 -0.945404 1.513049 6 6 0 1.437581 0.506950 0.025656 7 1 0 1.160069 2.620198 0.265894 8 1 0 -1.300929 2.622322 0.224557 9 1 0 -2.356461 0.436638 0.755126 10 1 0 -1.132572 -1.171750 2.512255 11 1 0 1.259427 -1.320709 2.357582 12 1 0 1.997261 0.364603 -0.872792 13 1 0 1.071543 -1.543990 0.669558 14 1 0 -1.169969 -1.475883 0.806459 15 1 0 -1.942454 0.275958 -0.948314 16 1 0 2.200464 0.457505 0.799168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346296 0.000000 3 C 2.469492 1.450033 0.000000 4 C 3.203874 2.942758 2.249339 0.000000 5 C 2.963329 3.309002 3.073124 1.405417 0.000000 6 C 1.446366 2.480500 2.992371 2.973617 2.200002 7 H 1.095203 2.121581 3.457688 4.165827 3.803245 8 H 2.126143 1.093148 2.154213 3.802513 4.296910 9 H 3.269777 2.134026 1.085512 2.281385 3.454633 10 H 4.092983 3.736788 3.021934 1.071760 2.114916 11 H 3.785095 4.239830 4.079958 2.138451 1.071279 12 H 2.173038 3.204801 3.666048 3.842842 3.007628 13 H 3.301934 3.742955 3.385156 2.090328 1.093180 14 H 3.682691 3.261359 2.152271 1.097509 2.084151 15 H 3.110586 2.148442 1.070180 3.053870 3.824402 16 H 2.114122 3.256133 3.834266 3.273057 2.162543 6 7 8 9 10 6 C 0.000000 7 H 2.144888 0.000000 8 H 3.466092 2.461346 0.000000 9 H 3.864172 4.168124 2.484524 0.000000 10 H 3.950556 4.968018 4.433608 2.678119 0.000000 11 H 2.968157 4.462710 5.162626 4.327907 2.401618 12 H 1.068041 2.661805 4.144819 4.648677 4.859503 13 H 2.180585 4.184644 4.815060 3.959977 2.896933 14 H 3.367580 4.743329 4.141382 2.251253 1.733100 15 H 3.525140 4.073746 2.700482 1.760377 3.837618 16 H 1.087546 2.458464 4.156484 4.557185 4.086350 11 12 13 14 15 11 H 0.000000 12 H 3.717524 0.000000 13 H 1.713062 2.622693 0.000000 14 H 2.886524 4.029716 2.246721 0.000000 15 H 4.871379 3.941436 3.874777 2.597097 0.000000 16 H 2.544847 1.686823 2.301574 3.885596 4.500047 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 1.270721 0.808040 -0.292302 2 6 0 1.454238 -0.525600 -0.276832 3 6 0 0.593663 -1.454367 0.429848 4 6 0 -1.470232 -0.849667 -0.229094 5 6 0 -1.676255 0.537639 -0.138905 6 6 0 0.218572 1.514298 0.404947 7 1 0 1.942322 1.452049 -0.869947 8 1 0 2.283471 -0.985051 -0.821121 9 1 0 0.284078 -2.306796 -0.166692 10 1 0 -2.131089 -1.391980 -0.875496 11 1 0 -2.490724 0.974544 -0.680562 12 1 0 0.474522 2.117083 1.248661 13 1 0 -1.811586 0.882902 0.889454 14 1 0 -1.531709 -1.341946 0.749889 15 1 0 0.946581 -1.793728 1.381462 16 1 0 -0.310109 2.210865 -0.241618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3031164 3.3549918 2.1157598 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 140.3452419483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.000847 0.004508 -0.011498 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.272318178693 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0131 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 -0.005708922 -0.005509708 -0.009533971 2 6 0.003839772 -0.007728647 -0.005757051 3 6 -0.006181514 0.015660652 0.054740096 4 6 -0.015199763 -0.018470066 -0.051588196 5 6 0.007215711 -0.008597470 -0.059914117 6 6 0.015652560 0.009322636 0.062991200 7 1 -0.000856218 0.000249775 0.004584405 8 1 0.000682361 0.000191304 0.005563841 9 1 -0.007355042 0.004300972 -0.000833213 10 1 -0.012471386 0.029234522 0.006914374 11 1 0.013078001 0.028466039 0.008367294 12 1 -0.019593355 -0.024851930 -0.010397036 13 1 0.003022647 -0.003874998 -0.004667374 14 1 -0.003604606 -0.001749185 -0.001214898 15 1 0.017120681 -0.024785331 -0.003038732 16 1 0.010359074 0.008141435 0.003783377 ------------------------------------------------------------------- Cartesian Forces: Max 0.062991200 RMS 0.020054090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028181720 RMS 0.008381203 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.874 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.53536. Iteration 1 RMS(Cart)= 0.10613040 RMS(Int)= 0.05599009 Iteration 2 RMS(Cart)= 0.04728390 RMS(Int)= 0.01973289 Iteration 3 RMS(Cart)= 0.00234793 RMS(Int)= 0.01954354 Iteration 4 RMS(Cart)= 0.00002371 RMS(Int)= 0.01954352 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.01954352 Iteration 1 RMS(Cart)= 0.00112586 RMS(Int)= 0.00130071 Iteration 2 RMS(Cart)= 0.00058288 RMS(Int)= 0.00145070 Iteration 3 RMS(Cart)= 0.00031235 RMS(Int)= 0.00163302 Iteration 4 RMS(Cart)= 0.00017305 RMS(Int)= 0.00175438 Iteration 5 RMS(Cart)= 0.00009862 RMS(Int)= 0.00182768 Iteration 6 RMS(Cart)= 0.00005742 RMS(Int)= 0.00187095 Iteration 7 RMS(Cart)= 0.00003394 RMS(Int)= 0.00189639 Iteration 8 RMS(Cart)= 0.00002026 RMS(Int)= 0.00191138 Iteration 9 RMS(Cart)= 0.00001216 RMS(Int)= 0.00192023 Iteration 10 RMS(Cart)= 0.00000733 RMS(Int)= 0.00192549 Iteration 11 RMS(Cart)= 0.00000443 RMS(Int)= 0.00192862 Iteration 12 RMS(Cart)= 0.00000268 RMS(Int)= 0.00193048 Iteration 13 RMS(Cart)= 0.00000162 RMS(Int)= 0.00193160 Iteration 14 RMS(Cart)= 0.00000098 RMS(Int)= 0.00193227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54413 0.00008 0.02866 0.00000 0.04619 2.59032 R2 2.73324 -0.00030 -0.08909 0.00000 -0.08431 2.64892 R3 2.06963 0.00027 0.00894 0.00000 0.00894 2.07857 R4 2.74017 -0.00418 -0.07931 0.00000 -0.06479 2.67537 R5 2.06575 0.00025 0.00496 0.00000 0.00496 2.07071 R6 4.25063 -0.02441 0.00000 0.00000 0.00000 4.25063 R7 2.05132 -0.00407 -0.04804 0.00000 -0.02666 2.02466 R8 4.06720 -0.00867 0.02677 0.00000 0.02783 4.09504 R9 2.02235 0.00158 -0.08129 0.00000 -0.08129 1.94105 R10 2.65585 0.02294 -0.25847 0.00000 -0.27347 2.38239 R11 4.31119 -0.00434 0.20789 0.00000 0.20559 4.51679 R12 2.02533 0.00309 -0.07269 0.00000 -0.07269 1.95265 R13 2.07399 -0.00283 -0.01784 0.00000 0.00530 2.07929 R14 4.15740 -0.02818 0.00000 0.00000 0.00000 4.15740 R15 2.02442 0.00324 -0.07362 0.00000 -0.07362 1.95080 R16 2.06581 0.00196 -0.03075 0.00000 -0.02561 2.04020 R17 4.08661 -0.00158 0.16913 0.00000 0.16971 4.25633 R18 2.01831 0.00179 -0.08544 0.00000 -0.08544 1.93287 R19 4.12071 -0.00741 0.13512 0.00000 0.13613 4.25684 R20 2.05516 -0.00084 -0.04649 0.00000 -0.03753 2.01764 A1 2.18625 0.00428 0.01202 0.00000 -0.00318 2.18307 A2 2.10014 -0.00325 -0.01440 0.00000 -0.00671 2.09343 A3 1.99677 -0.00103 0.00236 0.00000 0.00990 2.00667 A4 2.16421 0.00351 -0.00752 0.00000 -0.01092 2.15329 A5 2.11067 -0.00273 -0.00516 0.00000 -0.00347 2.10720 A6 2.00827 -0.00077 0.01265 0.00000 0.01440 2.02267 A7 1.98714 0.00283 0.09851 0.00000 0.08891 2.07605 A8 2.24603 -0.00069 -0.01704 0.00000 -0.04303 2.20300 A9 2.02723 0.00635 0.13436 0.00000 0.09905 2.12629 A10 1.41122 0.00684 -0.07187 0.00000 -0.06548 1.34574 A11 1.91102 -0.00036 0.06848 0.00000 0.02935 1.94036 A12 1.78236 -0.01497 -0.22351 0.00000 -0.19218 1.59018 A13 2.40601 0.00131 0.07527 0.00000 0.04103 2.44704 A14 2.03509 0.00802 0.15397 0.00000 0.14990 2.18499 A15 1.95768 0.00144 0.07708 0.00000 0.07610 2.03379 A16 1.73905 -0.01377 -0.22498 0.00000 -0.19496 1.54410 A17 1.29968 0.00431 -0.15522 0.00000 -0.14292 1.15676 A18 1.85093 -0.00078 0.00808 0.00000 -0.03427 1.81666 A19 1.90479 0.00188 0.02377 0.00000 0.01399 1.91878 A20 2.07326 0.00679 0.18336 0.00000 0.13080 2.20405 A21 1.97173 0.00433 0.08890 0.00000 0.08146 2.05320 A22 2.30246 0.00352 0.02793 0.00000 0.01960 2.32205 A23 2.21274 -0.01381 -0.29738 0.00000 -0.28471 1.92803 A24 1.82628 -0.00456 -0.00886 0.00000 -0.01480 1.81147 A25 1.71199 -0.01614 -0.29781 0.00000 -0.26472 1.44727 A26 1.44901 0.00441 -0.02081 0.00000 -0.02082 1.42819 A27 1.86564 -0.00187 -0.06255 0.00000 -0.06162 1.80402 A28 2.07382 0.00821 0.18033 0.00000 0.13448 2.20830 A29 2.26918 0.00093 -0.05204 0.00000 -0.05054 2.21864 A30 1.96036 0.00280 0.07389 0.00000 0.07784 2.03819 A31 2.28133 -0.01132 -0.17828 0.00000 -0.17408 2.10724 A32 1.78340 -0.01502 -0.18555 0.00000 -0.16509 1.61832 A33 1.79739 -0.00457 -0.03856 0.00000 -0.03426 1.76313 A34 1.43535 0.00760 -0.00281 0.00000 -0.00362 1.43173 A35 1.30029 -0.00983 -0.08560 0.00000 -0.08889 1.21140 A36 1.40552 -0.00811 -0.00891 0.00000 -0.01330 1.39222 D1 0.02280 -0.00006 0.02092 0.00000 0.01058 0.03338 D2 -3.12772 0.00139 0.01410 0.00000 0.01242 -3.11530 D3 -3.11151 -0.00088 0.02631 0.00000 0.00862 -3.10289 D4 0.02116 0.00058 0.01948 0.00000 0.01046 0.03161 D5 -0.89733 0.00382 -0.03317 0.00000 -0.03826 -0.93559 D6 1.91146 -0.01160 -0.25584 0.00000 -0.29777 1.61369 D7 -0.54828 0.00485 -0.08971 0.00000 -0.09643 -0.64470 D8 -2.27376 -0.00897 -0.12804 0.00000 -0.13008 -2.40384 D9 2.23737 0.00458 -0.03831 0.00000 -0.03645 2.20092 D10 -1.23703 -0.01084 -0.26098 0.00000 -0.29596 -1.53299 D11 2.58641 0.00561 -0.09485 0.00000 -0.09461 2.49180 D12 0.86093 -0.00821 -0.13318 0.00000 -0.12827 0.73266 D13 2.30244 0.00660 0.15392 0.00000 0.14160 2.44403 D14 0.59973 -0.00502 0.17649 0.00000 0.18433 0.78406 D15 -1.73661 0.01491 0.42804 0.00000 0.44587 -1.29074 D16 -0.83070 0.00523 0.16042 0.00000 0.13991 -0.69079 D17 -2.53341 -0.00639 0.18299 0.00000 0.18265 -2.35076 D18 1.41344 0.01355 0.43454 0.00000 0.44419 1.85763 D19 -1.73264 -0.00146 0.06719 0.00000 0.05424 -1.67840 D20 0.50830 0.00117 0.03409 0.00000 -0.01408 0.49422 D21 2.24856 -0.01248 -0.22743 0.00000 -0.25095 1.99761 D22 0.55975 0.00196 -0.29527 0.00000 -0.29496 0.26479 D23 -1.41809 -0.00708 -0.36139 0.00000 -0.35224 -1.77033 D24 2.97792 -0.00937 -0.42630 0.00000 -0.41077 2.56715 D25 -0.13012 -0.00094 0.27730 0.00000 0.28212 0.15200 D26 2.59330 -0.01564 -0.01996 0.00000 -0.05546 2.53784 D27 -1.54136 -0.01226 0.16822 0.00000 0.16804 -1.37332 D28 0.23415 0.00080 0.23980 0.00000 0.23626 0.47041 D29 -2.68450 0.01450 0.32860 0.00000 0.34588 -2.33862 D30 0.03892 -0.00019 0.03134 0.00000 0.00830 0.04722 D31 2.18744 0.00319 0.21952 0.00000 0.23180 2.41924 D32 -2.32024 0.01625 0.29110 0.00000 0.30002 -2.02022 D33 1.45990 0.00791 0.15789 0.00000 0.15944 1.61934 D34 -2.09987 -0.00679 -0.13937 0.00000 -0.17815 -2.27802 D35 0.04865 -0.00341 0.04881 0.00000 0.04536 0.09401 D36 1.82416 0.00965 0.12039 0.00000 0.11358 1.93774 D37 0.49014 0.00097 -0.35847 0.00000 -0.35644 0.13370 D38 3.10526 -0.00882 -0.33282 0.00000 -0.34826 2.75701 D39 -1.36078 -0.00582 -0.31679 0.00000 -0.31322 -1.67400 D40 -1.86850 -0.00272 -0.00847 0.00000 -0.01735 -1.88585 D41 0.50283 0.00001 0.02873 0.00000 -0.01602 0.48681 D42 2.17469 -0.01341 -0.24860 0.00000 -0.25789 1.91680 D43 0.65872 -0.00464 -0.05895 0.00000 -0.04141 0.61731 D44 -2.09568 0.00774 0.13907 0.00000 0.12051 -1.97516 D45 -2.02242 0.00479 0.16738 0.00000 0.12934 -1.89309 D46 1.50637 0.01717 0.36541 0.00000 0.29126 1.79763 Item Value Threshold Converged? Maximum Force 0.021178 0.000450 NO RMS Force 0.006722 0.000300 NO Maximum Displacement 0.648349 0.001800 NO RMS Displacement 0.145287 0.001200 NO Predicted change in Energy=-4.797521D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608670 1.655476 0.259970 2 6 0 -0.761832 1.658387 0.234601 3 6 0 -1.538881 0.498657 -0.001104 4 6 0 -0.608959 -0.833608 1.554478 5 6 0 0.639873 -0.960447 1.437404 6 6 0 1.416450 0.534721 0.022690 7 1 0 1.155625 2.582961 0.484610 8 1 0 -1.323150 2.583528 0.407081 9 1 0 -2.435189 0.350688 0.566913 10 1 0 -1.125723 -0.828658 2.449259 11 1 0 1.312824 -1.115005 2.204824 12 1 0 1.811276 0.248207 -0.876310 13 1 0 1.006806 -1.591917 0.642292 14 1 0 -1.230220 -1.452456 0.889838 15 1 0 -1.619012 0.081122 -0.936147 16 1 0 2.258088 0.403374 0.666390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370740 0.000000 3 C 2.453236 1.415746 0.000000 4 C 3.058416 2.824090 2.249338 0.000000 5 C 2.868863 3.204653 2.990862 1.260704 0.000000 6 C 1.401749 2.460171 2.955646 2.884610 2.200003 7 H 1.099932 2.143358 3.441018 3.991405 3.705341 8 H 2.148220 1.095771 2.135380 3.674699 4.180285 9 H 3.325923 2.149565 1.071403 2.390180 3.454394 10 H 3.737917 3.350003 2.817222 1.033297 2.039251 11 H 3.457434 3.984680 3.949967 2.048263 1.032319 12 H 2.172049 3.137453 3.471636 3.596747 2.861171 13 H 3.293971 3.722737 3.356334 2.004448 1.079629 14 H 3.665718 3.213419 2.167000 1.100311 2.009764 15 H 2.978565 2.143168 1.027162 2.839041 3.438193 16 H 2.110336 3.298699 3.856372 3.246349 2.252352 6 7 8 9 10 6 C 0.000000 7 H 2.115819 0.000000 8 H 3.442495 2.479987 0.000000 9 H 3.894248 4.228919 2.499550 0.000000 10 H 3.769573 4.550114 3.981518 2.578524 0.000000 11 H 2.737525 4.081519 4.884607 4.344952 2.467438 12 H 1.022829 2.780838 4.114054 4.486185 4.565633 13 H 2.252622 4.180505 4.787313 3.953065 2.897477 14 H 3.421356 4.705428 4.065816 2.192615 1.682806 15 H 3.215454 3.997044 2.855492 1.731473 3.540058 16 H 1.067688 2.449300 4.200664 4.694627 4.018296 11 12 13 14 15 11 H 0.000000 12 H 3.405904 0.000000 13 H 1.662107 2.517812 0.000000 14 H 2.882730 3.906690 2.254997 0.000000 15 H 4.460053 3.434875 3.490766 2.416039 0.000000 16 H 2.359190 1.613580 2.355308 3.957566 4.207597 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 1.169353 0.861115 -0.314056 2 6 0 1.424249 -0.485357 -0.282937 3 6 0 0.660907 -1.405179 0.475727 4 6 0 -1.378727 -0.830016 -0.278328 5 6 0 -1.654307 0.390556 -0.124588 6 6 0 0.162337 1.507501 0.416017 7 1 0 1.776235 1.520198 -0.952143 8 1 0 2.247772 -0.913013 -0.865719 9 1 0 0.427534 -2.360469 0.050446 10 1 0 -1.696534 -1.417537 -1.066693 11 1 0 -2.260976 0.961370 -0.734346 12 1 0 0.258644 1.932670 1.341292 13 1 0 -1.901023 0.726732 0.871262 14 1 0 -1.501141 -1.476338 0.603697 15 1 0 0.743306 -1.464233 1.497875 16 1 0 -0.396684 2.258897 -0.096679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3978594 3.5653256 2.2618166 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 142.5996817277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 -0.000646 0.010149 -0.023169 Ang= -2.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.233501721467 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 1.0111 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 0.007034588 0.003726725 -0.016644888 2 6 -0.017357920 -0.007793160 -0.014527292 3 6 0.002230607 0.031255423 0.036082534 4 6 -0.167452085 -0.016104900 -0.014903006 5 6 0.150792184 -0.029883662 -0.048302117 6 6 0.011749898 0.018324119 0.040510339 7 1 -0.004344250 -0.002457423 0.013476971 8 1 0.003245919 -0.002141297 0.012943957 9 1 -0.011976403 0.007228710 0.000767555 10 1 -0.017223944 0.026169595 0.025312138 11 1 0.025579695 0.021135810 0.024750145 12 1 -0.018827589 -0.028876722 -0.029477830 13 1 0.009191599 -0.005381897 -0.016754916 14 1 -0.007872609 0.001716984 -0.007324804 15 1 0.016828391 -0.027149535 -0.017041857 16 1 0.018401919 0.010231231 0.011133072 ------------------------------------------------------------------- Cartesian Forces: Max 0.167452085 RMS 0.037685003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.180149904 RMS 0.020224036 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00702 -0.00439 0.00007 0.00203 0.00404 Eigenvalues --- 0.00502 0.00733 0.01346 0.01410 0.01553 Eigenvalues --- 0.01611 0.01726 0.01867 0.02069 0.02988 Eigenvalues --- 0.03466 0.03985 0.04278 0.04706 0.06187 Eigenvalues --- 0.06557 0.06700 0.07744 0.10006 0.10666 Eigenvalues --- 0.10705 0.19248 0.19754 0.20880 0.21583 Eigenvalues --- 0.21954 0.23380 0.23934 0.24335 0.26053 Eigenvalues --- 0.26957 0.33423 0.36366 0.58079 0.77150 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.14633639D-02 EMin=-7.02270576D-03 Quartic linear search produced a step of -0.00443. Iteration 1 RMS(Cart)= 0.09752285 RMS(Int)= 0.02936969 Iteration 2 RMS(Cart)= 0.02730130 RMS(Int)= 0.00533060 Iteration 3 RMS(Cart)= 0.00060460 RMS(Int)= 0.00529506 Iteration 4 RMS(Cart)= 0.00000170 RMS(Int)= 0.00529506 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00529506 Iteration 1 RMS(Cart)= 0.00066245 RMS(Int)= 0.00080522 Iteration 2 RMS(Cart)= 0.00035579 RMS(Int)= 0.00089703 Iteration 3 RMS(Cart)= 0.00019889 RMS(Int)= 0.00101491 Iteration 4 RMS(Cart)= 0.00011477 RMS(Int)= 0.00109765 Iteration 5 RMS(Cart)= 0.00006772 RMS(Int)= 0.00114999 Iteration 6 RMS(Cart)= 0.00004053 RMS(Int)= 0.00118216 Iteration 7 RMS(Cart)= 0.00002446 RMS(Int)= 0.00120174 Iteration 8 RMS(Cart)= 0.00001484 RMS(Int)= 0.00121362 Iteration 9 RMS(Cart)= 0.00000903 RMS(Int)= 0.00122083 Iteration 10 RMS(Cart)= 0.00000550 RMS(Int)= 0.00122521 Iteration 11 RMS(Cart)= 0.00000335 RMS(Int)= 0.00122786 Iteration 12 RMS(Cart)= 0.00000204 RMS(Int)= 0.00122948 Iteration 13 RMS(Cart)= 0.00000125 RMS(Int)= 0.00123046 Iteration 14 RMS(Cart)= 0.00000076 RMS(Int)= 0.00123105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59032 0.02087 -0.00020 0.00692 0.01053 2.60085 R2 2.64892 0.01171 0.00037 0.04945 0.05393 2.70285 R3 2.07857 -0.00148 -0.00004 -0.00772 -0.00776 2.07081 R4 2.67537 -0.00543 0.00029 0.03548 0.03548 2.71085 R5 2.07071 -0.00143 -0.00002 -0.00822 -0.00824 2.06247 R6 4.25063 -0.01114 0.00000 0.00000 0.00000 4.25063 R7 2.02466 0.00931 0.00012 0.05938 0.06721 2.09187 R8 4.09504 -0.00125 -0.00012 -0.02580 -0.02433 4.07071 R9 1.94105 0.02524 0.00036 0.06733 0.06769 2.00874 R10 2.38239 0.18015 0.00121 0.23256 0.23028 2.61267 R11 4.51679 -0.00323 -0.00091 0.09780 0.10256 4.61934 R12 1.95265 0.03066 0.00032 0.06197 0.06229 2.01494 R13 2.07929 0.00493 -0.00002 0.05328 0.06339 2.14267 R14 4.15740 -0.01132 0.00000 0.00000 0.00000 4.15740 R15 1.95080 0.03191 0.00033 0.06247 0.06279 2.01359 R16 2.04020 0.01491 0.00011 0.00869 0.00798 2.04819 R17 4.25633 0.00185 -0.00075 0.11001 0.10836 4.36469 R18 1.93287 0.02673 0.00038 0.06707 0.06745 2.00031 R19 4.25684 -0.00114 -0.00060 0.11678 0.11768 4.37452 R20 2.01764 0.01644 0.00017 0.03276 0.03732 2.05496 A1 2.18307 0.01277 0.00001 -0.03348 -0.03631 2.14676 A2 2.09343 -0.01033 0.00003 -0.00015 0.00130 2.09473 A3 2.00667 -0.00243 -0.00004 0.03362 0.03500 2.04167 A4 2.15329 0.01253 0.00005 -0.04200 -0.04933 2.10396 A5 2.10720 -0.00948 0.00002 0.00581 0.00947 2.11667 A6 2.02267 -0.00304 -0.00006 0.03619 0.03982 2.06250 A7 2.07605 0.00626 -0.00039 0.03291 0.03294 2.10899 A8 2.20300 0.00183 0.00019 -0.00060 -0.02038 2.18262 A9 2.12629 -0.00164 -0.00044 -0.03122 -0.02963 2.09666 A10 1.34574 -0.00003 0.00029 -0.10154 -0.09884 1.24691 A11 1.94036 -0.00128 -0.00013 0.03511 0.03512 1.97548 A12 1.59018 -0.00730 0.00085 0.04208 0.05388 1.64406 A13 2.44704 -0.00871 -0.00018 -0.02566 -0.04281 2.40424 A14 2.18499 0.00706 -0.00066 -0.00525 -0.00201 2.18298 A15 2.03379 0.00278 -0.00034 0.04322 0.03769 2.07148 A16 1.54410 -0.00376 0.00086 0.05692 0.06754 1.61164 A17 1.15676 0.00188 0.00063 -0.14220 -0.13929 1.01747 A18 1.81666 -0.00069 0.00015 0.02160 0.02209 1.83875 A19 1.91878 -0.01186 -0.00006 -0.06007 -0.06840 1.85038 A20 2.20405 0.00489 -0.00058 -0.00627 -0.02016 2.18389 A21 2.05320 0.00606 -0.00036 0.03535 0.03742 2.09062 A22 2.32205 -0.00993 -0.00009 -0.04545 -0.05416 2.26790 A23 1.92803 -0.00117 0.00126 -0.08076 -0.08373 1.84430 A24 1.81147 -0.00146 0.00007 0.07359 0.07378 1.88525 A25 1.44727 -0.00558 0.00117 -0.07036 -0.06511 1.38216 A26 1.42819 0.00245 0.00009 0.00711 0.00862 1.43681 A27 1.80402 0.00184 0.00027 0.00065 0.00407 1.80809 A28 2.20830 -0.00070 -0.00060 -0.03477 -0.04251 2.16579 A29 2.21864 0.00512 0.00022 0.01034 0.01141 2.23005 A30 2.03819 0.00048 -0.00034 0.03464 0.03479 2.07299 A31 2.10724 -0.00831 0.00077 -0.04456 -0.05012 2.05712 A32 1.61832 -0.01242 0.00073 -0.03548 -0.03375 1.58456 A33 1.76313 0.00526 0.00015 0.03938 0.04392 1.80705 A34 1.43173 0.00364 0.00002 -0.00015 -0.00056 1.43117 A35 1.21140 -0.00457 0.00039 -0.04649 -0.04738 1.16402 A36 1.39222 -0.00589 0.00006 0.00288 0.00028 1.39250 D1 0.03338 0.00013 -0.00005 -0.01425 -0.01248 0.02090 D2 -3.11530 0.00209 -0.00005 -0.01504 -0.01709 -3.13239 D3 -3.10289 -0.00113 -0.00004 -0.01248 -0.01030 -3.11320 D4 0.03161 0.00083 -0.00005 -0.01327 -0.01491 0.01670 D5 -0.93559 -0.00378 0.00017 -0.08774 -0.08679 -1.02238 D6 1.61369 -0.01812 0.00132 -0.22745 -0.22574 1.38795 D7 -0.64470 -0.00004 0.00043 -0.11703 -0.11513 -0.75983 D8 -2.40384 -0.00898 0.00058 -0.15364 -0.15340 -2.55724 D9 2.20092 -0.00261 0.00016 -0.08951 -0.08899 2.11193 D10 -1.53299 -0.01695 0.00131 -0.22922 -0.22794 -1.76093 D11 2.49180 0.00113 0.00042 -0.11880 -0.11733 2.37447 D12 0.73266 -0.00780 0.00057 -0.15541 -0.15560 0.57707 D13 2.44403 0.01095 -0.00063 0.15262 0.14110 2.58514 D14 0.78406 0.00494 -0.00082 0.26794 0.26421 1.04827 D15 -1.29074 0.01700 -0.00197 0.23532 0.23233 -1.05841 D16 -0.69079 0.00910 -0.00062 0.15347 0.14567 -0.54512 D17 -2.35076 0.00309 -0.00081 0.26879 0.26878 -2.08198 D18 1.85763 0.01516 -0.00197 0.23616 0.23690 2.09452 D19 -1.67840 -0.00100 -0.00024 0.03165 0.03639 -1.64201 D20 0.49422 0.00172 0.00006 -0.01786 -0.03581 0.45841 D21 1.99761 -0.00601 0.00111 -0.02143 -0.02823 1.96937 D22 0.26479 0.00526 0.00131 -0.30311 -0.29868 -0.03389 D23 -1.77033 -0.00271 0.00156 -0.27246 -0.27328 -2.04361 D24 2.56715 -0.00314 0.00182 -0.30556 -0.30096 2.26619 D25 0.15200 -0.00413 -0.00125 0.27096 0.26509 0.41710 D26 2.53784 -0.01711 0.00025 0.02976 0.02713 2.56497 D27 -1.37332 -0.00291 -0.00074 0.22052 0.22020 -1.15312 D28 0.47041 -0.00024 -0.00105 0.23468 0.22949 0.69990 D29 -2.33862 0.01106 -0.00153 0.17701 0.17401 -2.16461 D30 0.04722 -0.00192 -0.00004 -0.06419 -0.06395 -0.01673 D31 2.41924 0.01228 -0.00103 0.12657 0.12912 2.54836 D32 -2.02022 0.01494 -0.00133 0.14073 0.13841 -1.88181 D33 1.61934 -0.00119 -0.00071 0.08265 0.07585 1.69519 D34 -2.27802 -0.01416 0.00079 -0.15855 -0.16211 -2.44012 D35 0.09401 0.00003 -0.00020 0.03222 0.03096 0.12497 D36 1.93774 0.00270 -0.00050 0.04638 0.04025 1.97799 D37 0.13370 0.00483 0.00158 -0.33782 -0.33138 -0.19768 D38 2.75701 -0.00375 0.00154 -0.26873 -0.26314 2.49387 D39 -1.67400 -0.00306 0.00139 -0.24937 -0.25426 -1.92826 D40 -1.88585 0.01169 0.00008 0.06702 0.06833 -1.81752 D41 0.48681 0.00208 0.00007 -0.00433 -0.02089 0.46591 D42 1.91680 -0.00127 0.00114 0.00514 -0.00020 1.91660 D43 0.61731 -0.00806 0.00018 -0.00601 -0.00754 0.60976 D44 -1.97516 0.00227 -0.00053 0.12058 0.11921 -1.85595 D45 -1.89309 -0.00094 -0.00057 0.16240 0.15344 -1.73965 D46 1.79763 0.00939 -0.00129 0.28899 0.28019 2.07782 Item Value Threshold Converged? Maximum Force 0.179275 0.000450 NO RMS Force 0.020308 0.000300 NO Maximum Displacement 0.517692 0.001800 NO RMS Displacement 0.118984 0.001200 NO Predicted change in Energy=-6.413989D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597889 1.668623 0.340197 2 6 0 -0.777746 1.665455 0.297185 3 6 0 -1.493028 0.477146 -0.069072 4 6 0 -0.657045 -0.789783 1.590912 5 6 0 0.696167 -1.013772 1.417336 6 6 0 1.390320 0.525472 0.007055 7 1 0 1.134717 2.573385 0.646881 8 1 0 -1.354582 2.557021 0.549270 9 1 0 -2.489898 0.259855 0.360363 10 1 0 -1.135605 -0.626326 2.529618 11 1 0 1.419454 -1.034660 2.199521 12 1 0 1.611542 0.225183 -0.983578 13 1 0 1.035533 -1.675857 0.629165 14 1 0 -1.392442 -1.400787 0.981411 15 1 0 -1.345061 0.038946 -1.026158 16 1 0 2.326431 0.365129 0.536681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376311 0.000000 3 C 2.441117 1.434522 0.000000 4 C 3.030331 2.777858 2.249339 0.000000 5 C 2.892254 3.256596 3.037239 1.382564 0.000000 6 C 1.430288 2.466627 2.884758 2.903481 2.200003 7 H 1.095826 2.145726 3.436838 3.925876 3.695081 8 H 2.155251 1.091411 2.174258 3.573888 4.208287 9 H 3.394034 2.216116 1.106969 2.444452 3.590311 10 H 3.614604 3.219330 2.845803 1.066258 2.177769 11 H 3.382277 3.967013 3.989314 2.177663 1.065549 12 H 2.205309 3.069761 3.246253 3.578357 2.852596 13 H 3.385348 3.816092 3.393608 2.138902 1.083854 14 H 3.714007 3.201228 2.154127 1.133855 2.168432 15 H 2.880595 2.172238 1.062980 2.830056 3.353430 16 H 2.173835 3.374037 3.868818 3.368435 2.309693 6 7 8 9 10 6 C 0.000000 7 H 2.160708 0.000000 8 H 3.457698 2.491266 0.000000 9 H 3.905314 4.309565 2.569358 0.000000 10 H 3.751035 4.351691 3.755454 2.706492 0.000000 11 H 2.691053 3.938243 4.828952 4.510134 2.608453 12 H 1.058520 2.898243 4.072466 4.316154 4.540312 13 H 2.314896 4.250437 4.861717 4.030868 3.070354 14 H 3.521875 4.721492 3.981511 2.085149 1.750057 15 H 2.964211 3.920682 2.970315 1.811600 3.623535 16 H 1.087436 2.511717 4.284205 4.820706 4.115881 11 12 13 14 15 11 H 0.000000 12 H 3.428735 0.000000 13 H 1.739123 2.558648 0.000000 14 H 3.086195 3.940669 2.468765 0.000000 15 H 4.381801 2.962768 3.368660 2.470913 0.000000 16 H 2.355219 1.685775 2.416733 4.140804 4.003588 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 1.089034 0.929655 -0.373680 2 6 0 1.447622 -0.397955 -0.318000 3 6 0 0.764623 -1.301365 0.562462 4 6 0 -1.270256 -0.971755 -0.337622 5 6 0 -1.722869 0.312125 -0.096215 6 6 0 0.055134 1.492058 0.439018 7 1 0 1.598662 1.606501 -1.068657 8 1 0 2.247163 -0.795722 -0.945449 9 1 0 0.635148 -2.367179 0.292911 10 1 0 -1.426560 -1.516911 -1.240551 11 1 0 -2.267548 0.910679 -0.789362 12 1 0 0.180647 1.764942 1.454028 13 1 0 -2.028063 0.596178 0.904239 14 1 0 -1.343272 -1.739834 0.493251 15 1 0 0.774727 -1.133350 1.612032 16 1 0 -0.550627 2.298113 0.031774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2993595 3.5037479 2.2909834 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.4652241316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999279 0.003670 0.001806 -0.037742 Ang= 4.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.183914749232 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 1.0088 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 0.016579558 -0.015240880 -0.018341807 2 6 -0.019227779 -0.024366289 -0.018675398 3 6 -0.001252167 0.029566181 0.038196843 4 6 -0.018630159 -0.036203340 -0.030894948 5 6 -0.008532691 0.003336016 -0.028246744 6 6 0.009962929 0.021943367 0.037718134 7 1 -0.002426134 -0.005401680 0.010182005 8 1 0.001906094 -0.004270296 0.009300392 9 1 0.007593460 0.010807723 -0.009195222 10 1 0.002621015 0.020587336 0.002160213 11 1 0.003283783 0.016336991 0.005602771 12 1 -0.023349657 -0.018897462 -0.006525811 13 1 -0.002167598 -0.002031620 -0.004265189 14 1 0.015193325 0.007404138 0.008033004 15 1 0.013277919 -0.014982804 0.003343951 16 1 0.005168102 0.011412620 0.001607806 ------------------------------------------------------------------- Cartesian Forces: Max 0.038196843 RMS 0.016540485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031803557 RMS 0.006769049 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.96D-02 DEPred=-6.41D-02 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 1.26D+00 DXNew= 8.4853D-01 3.7901D+00 Trust test= 7.73D-01 RLast= 1.26D+00 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01169 -0.00443 0.00004 0.00190 0.00411 Eigenvalues --- 0.00516 0.00725 0.01319 0.01389 0.01492 Eigenvalues --- 0.01592 0.01693 0.01832 0.01991 0.02924 Eigenvalues --- 0.03395 0.03792 0.04101 0.04554 0.05951 Eigenvalues --- 0.06379 0.06537 0.07659 0.09933 0.10620 Eigenvalues --- 0.10670 0.18306 0.18859 0.20476 0.21329 Eigenvalues --- 0.21510 0.23356 0.23379 0.24297 0.26041 Eigenvalues --- 0.26892 0.33219 0.36113 0.55587 0.73588 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.14216890D-02 EMin=-1.16874446D-02 Quartic linear search produced a step of 0.37003. Iteration 1 RMS(Cart)= 0.11983736 RMS(Int)= 0.07011046 Iteration 2 RMS(Cart)= 0.07408724 RMS(Int)= 0.01492841 Iteration 3 RMS(Cart)= 0.00375681 RMS(Int)= 0.01440669 Iteration 4 RMS(Cart)= 0.00003187 RMS(Int)= 0.01440665 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.01440665 Iteration 1 RMS(Cart)= 0.00151925 RMS(Int)= 0.00198510 Iteration 2 RMS(Cart)= 0.00086847 RMS(Int)= 0.00220729 Iteration 3 RMS(Cart)= 0.00051530 RMS(Int)= 0.00251371 Iteration 4 RMS(Cart)= 0.00031301 RMS(Int)= 0.00274292 Iteration 5 RMS(Cart)= 0.00019269 RMS(Int)= 0.00289577 Iteration 6 RMS(Cart)= 0.00011948 RMS(Int)= 0.00299404 Iteration 7 RMS(Cart)= 0.00007437 RMS(Int)= 0.00305629 Iteration 8 RMS(Cart)= 0.00004637 RMS(Int)= 0.00309546 Iteration 9 RMS(Cart)= 0.00002895 RMS(Int)= 0.00312001 Iteration 10 RMS(Cart)= 0.00001808 RMS(Int)= 0.00313538 Iteration 11 RMS(Cart)= 0.00001129 RMS(Int)= 0.00314499 Iteration 12 RMS(Cart)= 0.00000705 RMS(Int)= 0.00315099 Iteration 13 RMS(Cart)= 0.00000441 RMS(Int)= 0.00315474 Iteration 14 RMS(Cart)= 0.00000275 RMS(Int)= 0.00315709 Iteration 15 RMS(Cart)= 0.00000172 RMS(Int)= 0.00315855 Iteration 16 RMS(Cart)= 0.00000108 RMS(Int)= 0.00315947 Iteration 17 RMS(Cart)= 0.00000067 RMS(Int)= 0.00316004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60085 0.00457 0.00390 0.03151 0.04739 2.64824 R2 2.70285 -0.02435 0.01996 -0.05708 -0.02929 2.67356 R3 2.07081 -0.00280 -0.00287 -0.00735 -0.01022 2.06059 R4 2.71085 -0.03180 0.01313 -0.05519 -0.03914 2.67172 R5 2.06247 -0.00235 -0.00305 -0.00548 -0.00853 2.05394 R6 4.25063 -0.01350 0.00000 0.00000 0.00000 4.25064 R7 2.09187 -0.00855 0.02487 0.00169 0.05325 2.14512 R8 4.07071 -0.00430 -0.00900 -0.00374 -0.01758 4.05313 R9 2.00874 0.00501 0.02505 -0.01067 0.01438 2.02312 R10 2.61267 -0.00741 0.08521 -0.22331 -0.14780 2.46487 R11 4.61934 -0.00509 0.03795 0.11639 0.16240 4.78174 R12 2.01494 0.00388 0.02305 -0.01229 0.01076 2.02570 R13 2.14267 -0.01664 0.02346 0.00272 0.05290 2.19558 R14 4.15740 -0.01454 0.00000 0.00000 0.00000 4.15740 R15 2.01359 0.00602 0.02324 -0.01289 0.01035 2.02394 R16 2.04819 0.00231 0.00295 -0.01288 -0.00855 2.03964 R17 4.36469 0.00081 0.04010 0.16946 0.20371 4.56840 R18 2.00031 0.00659 0.02496 -0.01297 0.01199 2.01230 R19 4.37452 -0.00412 0.04355 0.12116 0.16184 4.53636 R20 2.05496 -0.00048 0.01381 -0.01298 0.01402 2.06898 A1 2.14676 0.00070 -0.01344 -0.07021 -0.09663 2.05013 A2 2.09473 -0.00113 0.00048 0.02513 0.03200 2.12673 A3 2.04167 0.00043 0.01295 0.04490 0.06394 2.10561 A4 2.10396 0.00201 -0.01825 -0.06974 -0.10495 1.99901 A5 2.11667 -0.00206 0.00350 0.02285 0.03371 2.15038 A6 2.06250 0.00004 0.01474 0.04666 0.07018 2.13268 A7 2.10899 0.00001 0.01219 0.01500 0.01890 2.12789 A8 2.18262 -0.00221 -0.00754 -0.06498 -0.11982 2.06281 A9 2.09666 0.00099 -0.01096 0.00058 -0.00513 2.09153 A10 1.24691 0.00677 -0.03657 -0.06565 -0.08620 1.16070 A11 1.97548 0.00046 0.01299 0.02416 0.03941 2.01489 A12 1.64406 -0.00614 0.01994 0.05371 0.08965 1.73371 A13 2.40424 -0.00244 -0.01584 -0.06382 -0.11825 2.28598 A14 2.18298 -0.00034 -0.00074 -0.01205 -0.00042 2.18256 A15 2.07148 -0.00190 0.01395 0.02406 0.01805 2.08953 A16 1.61164 -0.00061 0.02499 0.08618 0.13029 1.74193 A17 1.01747 0.00549 -0.05154 -0.11248 -0.15055 0.86692 A18 1.83875 0.00425 0.00817 0.03936 0.05011 1.88886 A19 1.85038 0.00091 -0.02531 -0.02596 -0.07369 1.77668 A20 2.18389 -0.00165 -0.00746 -0.04256 -0.08573 2.09816 A21 2.09062 0.00043 0.01385 0.04916 0.07157 2.16219 A22 2.26790 0.00043 -0.02004 -0.02011 -0.06566 2.20224 A23 1.84430 -0.00508 -0.03098 -0.13431 -0.17241 1.67189 A24 1.88525 0.00197 0.02730 0.06692 0.09727 1.98252 A25 1.38216 -0.00502 -0.02409 -0.08400 -0.09604 1.28612 A26 1.43681 0.00421 0.00319 -0.00705 0.00096 1.43778 A27 1.80809 -0.00071 0.00151 -0.01526 -0.00939 1.79870 A28 2.16579 0.00207 -0.01573 -0.01965 -0.06570 2.10009 A29 2.23005 0.00037 0.00422 -0.00667 -0.00365 2.22640 A30 2.07299 -0.00212 0.01287 0.04216 0.05610 2.12909 A31 2.05712 -0.00933 -0.01855 -0.12770 -0.16470 1.89242 A32 1.58456 -0.01002 -0.01249 -0.09151 -0.09962 1.48494 A33 1.80705 0.00359 0.01625 0.06020 0.09232 1.89937 A34 1.43117 0.00691 -0.00021 0.01520 0.01676 1.44793 A35 1.16402 -0.00404 -0.01753 -0.04978 -0.06913 1.09489 A36 1.39250 -0.00208 0.00010 0.00116 -0.00137 1.39113 D1 0.02090 -0.00062 -0.00462 -0.03157 -0.03639 -0.01550 D2 -3.13239 -0.00096 -0.00632 -0.05471 -0.07455 3.07624 D3 -3.11320 0.00062 -0.00381 -0.00348 -0.00365 -3.11685 D4 0.01670 0.00029 -0.00552 -0.02662 -0.04181 -0.02511 D5 -1.02238 0.00128 -0.03211 -0.05792 -0.08786 -1.11024 D6 1.38795 -0.01266 -0.08353 -0.30946 -0.39033 0.99762 D7 -0.75983 0.00229 -0.04260 -0.10711 -0.14389 -0.90373 D8 -2.55724 -0.00616 -0.05676 -0.16332 -0.21995 -2.77719 D9 2.11193 0.00007 -0.03293 -0.08527 -0.12030 1.99163 D10 -1.76093 -0.01388 -0.08435 -0.33681 -0.42277 -2.18370 D11 2.37447 0.00108 -0.04342 -0.13446 -0.17634 2.19814 D12 0.57707 -0.00738 -0.05758 -0.19067 -0.25239 0.32468 D13 2.58514 0.00701 0.05221 0.14264 0.16356 2.74869 D14 1.04827 -0.00086 0.09777 0.25827 0.33004 1.37831 D15 -1.05841 0.01047 0.08597 0.24054 0.31960 -0.73880 D16 -0.54512 0.00735 0.05390 0.16521 0.20151 -0.34361 D17 -2.08198 -0.00052 0.09946 0.28084 0.36799 -1.71399 D18 2.09452 0.01081 0.08766 0.26310 0.35756 2.45208 D19 -1.64201 -0.00389 0.01347 0.03631 0.06528 -1.57673 D20 0.45841 -0.00311 -0.01325 -0.07252 -0.12160 0.33681 D21 1.96937 -0.00728 -0.01045 -0.04917 -0.07276 1.89662 D22 -0.03389 0.00232 -0.11052 -0.30235 -0.39437 -0.42826 D23 -2.04361 -0.00196 -0.10112 -0.28284 -0.39010 -2.43371 D24 2.26619 -0.00406 -0.11136 -0.29460 -0.40264 1.86355 D25 0.41710 -0.00190 0.09809 0.24861 0.32141 0.73851 D26 2.56497 -0.00972 0.01004 -0.00840 -0.01234 2.55263 D27 -1.15312 -0.00747 0.08148 0.17207 0.24330 -0.90982 D28 0.69990 -0.00013 0.08492 0.19529 0.25867 0.95857 D29 -2.16461 0.00881 0.06439 0.18891 0.24600 -1.91860 D30 -0.01673 0.00099 -0.02366 -0.06809 -0.08775 -0.10448 D31 2.54836 0.00324 0.04778 0.11238 0.16790 2.71626 D32 -1.88181 0.01058 0.05121 0.13560 0.18327 -1.69854 D33 1.69519 0.00391 0.02807 0.08755 0.10063 1.79581 D34 -2.44012 -0.00391 -0.05998 -0.16946 -0.23313 -2.67325 D35 0.12497 -0.00165 0.01146 0.01101 0.02252 0.14749 D36 1.97799 0.00568 0.01489 0.03424 0.03789 2.01587 D37 -0.19768 0.00182 -0.12262 -0.32055 -0.42471 -0.62239 D38 2.49387 -0.00654 -0.09737 -0.28034 -0.37197 2.12190 D39 -1.92826 -0.00190 -0.09408 -0.27229 -0.38928 -2.31754 D40 -1.81752 -0.00135 0.02528 0.04439 0.07489 -1.74263 D41 0.46591 -0.00257 -0.00773 -0.06116 -0.10737 0.35854 D42 1.91660 -0.00417 -0.00007 -0.02073 -0.03159 1.88501 D43 0.60976 -0.00190 -0.00279 0.00790 -0.00326 0.60650 D44 -1.85595 0.00549 0.04411 0.18925 0.21829 -1.63766 D45 -1.73965 0.00299 0.05678 0.16966 0.20736 -1.53229 D46 2.07782 0.01038 0.10368 0.35100 0.42892 2.50674 Item Value Threshold Converged? Maximum Force 0.030922 0.000450 NO RMS Force 0.006283 0.000300 NO Maximum Displacement 0.878541 0.001800 NO RMS Displacement 0.188250 0.001200 NO Predicted change in Energy=-4.741660D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595120 1.663472 0.455148 2 6 0 -0.804008 1.635335 0.380774 3 6 0 -1.338836 0.448603 -0.171032 4 6 0 -0.601807 -0.710184 1.610407 5 6 0 0.636824 -1.052703 1.387220 6 6 0 1.295840 0.522012 -0.000577 7 1 0 1.131786 2.511577 0.881429 8 1 0 -1.436377 2.434702 0.758227 9 1 0 -2.403929 0.116343 0.038121 10 1 0 -0.975805 -0.321968 2.536958 11 1 0 1.389046 -0.866871 2.126628 12 1 0 1.161234 0.170684 -0.996762 13 1 0 0.937827 -1.765173 0.634399 14 1 0 -1.462555 -1.286294 1.083998 15 1 0 -0.880157 0.007695 -1.032065 16 1 0 2.322445 0.307800 0.313915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401386 0.000000 3 C 2.368162 1.413811 0.000000 4 C 2.898535 2.656002 2.249339 0.000000 5 C 2.871951 3.211616 2.930069 1.304354 0.000000 6 C 1.414787 2.407131 2.641204 2.777525 2.200003 7 H 1.090417 2.183061 3.386371 3.730483 3.633856 8 H 2.193999 1.086899 2.194909 3.363485 4.105580 9 H 3.400267 2.232598 1.135150 2.530390 3.526034 10 H 3.277760 2.917136 2.838800 1.071953 2.111030 11 H 3.134772 3.757463 3.801454 2.062651 1.071025 12 H 2.157996 2.811581 2.647531 3.268268 2.730394 13 H 3.450389 3.829069 3.276083 2.106197 1.079332 14 H 3.651109 3.076381 2.144826 1.161850 2.133987 15 H 2.670176 2.156646 1.070590 2.752360 3.046082 16 H 2.200328 3.397282 3.695940 3.356849 2.417493 6 7 8 9 10 6 C 0.000000 7 H 2.182480 0.000000 8 H 3.420406 2.572265 0.000000 9 H 3.722144 4.353114 2.613331 0.000000 10 H 3.508812 3.900217 3.312890 2.911330 0.000000 11 H 2.542181 3.609794 4.555867 4.440183 2.461262 12 H 1.064864 3.001375 3.866956 3.712725 4.158945 13 H 2.400539 4.288268 4.826089 3.881106 3.060158 14 H 3.472034 4.603853 3.735321 1.986815 1.810509 15 H 2.462407 3.738823 3.066739 1.865203 3.585492 16 H 1.094856 2.568341 4.341643 4.738283 4.027032 11 12 13 14 15 11 H 0.000000 12 H 3.299088 0.000000 13 H 1.799248 2.541287 0.000000 14 H 3.065064 3.651934 2.488634 0.000000 15 H 3.986413 2.048192 3.037306 2.547807 0.000000 16 H 2.353087 1.756441 2.513384 4.178563 3.486887 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 1.056850 0.907553 -0.436774 2 6 0 1.401177 -0.448206 -0.351683 3 6 0 0.732378 -1.160777 0.669988 4 6 0 -1.216965 -0.889934 -0.419155 5 6 0 -1.718171 0.263409 -0.072847 6 6 0 0.088762 1.393257 0.473457 7 1 0 1.483946 1.563178 -1.196216 8 1 0 2.088299 -0.932249 -1.040824 9 1 0 0.609983 -2.288726 0.633706 10 1 0 -1.185226 -1.271784 -1.420288 11 1 0 -2.053915 0.951859 -0.821451 12 1 0 0.241465 1.297055 1.522915 13 1 0 -2.089137 0.485805 0.916032 14 1 0 -1.286209 -1.790793 0.311294 15 1 0 0.606303 -0.715247 1.635271 16 1 0 -0.479708 2.309094 0.281637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5964601 3.5638771 2.5224809 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5992457750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000437 0.004614 0.002645 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.159855937552 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0076 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 0.032129042 -0.021037775 -0.018136137 2 6 -0.024572235 -0.032251349 -0.026903509 3 6 -0.032343541 0.042851212 0.024182938 4 6 -0.098921784 -0.036877572 -0.000032067 5 6 0.059044040 -0.015411974 -0.013551760 6 6 0.023804671 0.048510631 0.014497039 7 1 -0.003114589 -0.007219436 0.008417882 8 1 0.002830194 -0.005686475 0.005813369 9 1 0.022225869 0.013648673 -0.010033628 10 1 -0.000161683 0.016371672 -0.002078718 11 1 0.011515135 0.005529393 0.001563858 12 1 -0.014998452 -0.017843698 0.001804732 13 1 0.001497451 -0.001419252 -0.003594743 14 1 0.020330986 0.014591940 0.012942653 15 1 0.004310025 -0.012652859 0.006154306 16 1 -0.003575129 0.008896868 -0.001046214 ------------------------------------------------------------------- Cartesian Forces: Max 0.098921784 RMS 0.024543563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077832995 RMS 0.011120403 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.41D-02 DEPred=-4.74D-02 R= 5.07D-01 TightC=F SS= 1.41D+00 RLast= 1.77D+00 DXNew= 1.4270D+00 5.3048D+00 Trust test= 5.07D-01 RLast= 1.77D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00488 -0.00012 0.00155 0.00418 0.00517 Eigenvalues --- 0.00715 0.00779 0.01329 0.01389 0.01559 Eigenvalues --- 0.01609 0.01689 0.01880 0.02134 0.02732 Eigenvalues --- 0.03237 0.03424 0.04121 0.04343 0.05527 Eigenvalues --- 0.06190 0.06750 0.07508 0.09751 0.10632 Eigenvalues --- 0.10789 0.17577 0.18815 0.20360 0.21121 Eigenvalues --- 0.21999 0.23373 0.24133 0.24380 0.26042 Eigenvalues --- 0.26789 0.35530 0.42933 0.63756 0.81940 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.82167367D-02 EMin=-4.88330161D-03 Quartic linear search produced a step of -0.03944. Iteration 1 RMS(Cart)= 0.09563804 RMS(Int)= 0.03270605 Iteration 2 RMS(Cart)= 0.02556981 RMS(Int)= 0.00603188 Iteration 3 RMS(Cart)= 0.00112728 RMS(Int)= 0.00590060 Iteration 4 RMS(Cart)= 0.00000348 RMS(Int)= 0.00590060 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00590060 Iteration 1 RMS(Cart)= 0.00026833 RMS(Int)= 0.00024051 Iteration 2 RMS(Cart)= 0.00012213 RMS(Int)= 0.00026854 Iteration 3 RMS(Cart)= 0.00005613 RMS(Int)= 0.00029725 Iteration 4 RMS(Cart)= 0.00002626 RMS(Int)= 0.00031318 Iteration 5 RMS(Cart)= 0.00001266 RMS(Int)= 0.00032126 Iteration 6 RMS(Cart)= 0.00000638 RMS(Int)= 0.00032530 Iteration 7 RMS(Cart)= 0.00000340 RMS(Int)= 0.00032734 Iteration 8 RMS(Cart)= 0.00000192 RMS(Int)= 0.00032840 Iteration 9 RMS(Cart)= 0.00000113 RMS(Int)= 0.00032897 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.00032927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64824 0.02754 -0.00187 0.03106 0.03577 2.68400 R2 2.67356 -0.02955 0.00116 -0.10040 -0.10088 2.57268 R3 2.06059 -0.00386 0.00040 0.00013 0.00054 2.06113 R4 2.67172 -0.03484 0.00154 -0.07960 -0.07017 2.60154 R5 2.05394 -0.00381 0.00034 0.00603 0.00637 2.06031 R6 4.25064 -0.00034 0.00000 0.00000 0.00001 4.25065 R7 2.14512 -0.01745 -0.00210 -0.10938 -0.10721 2.03792 R8 4.05313 -0.00249 0.00069 0.12378 0.12713 4.18026 R9 2.02312 0.00211 -0.00057 -0.02040 -0.02097 2.00215 R10 2.46487 0.07783 0.00583 0.14015 0.14064 2.60552 R11 4.78174 -0.00297 -0.00640 0.04430 0.03586 4.81761 R12 2.02570 0.00419 -0.00042 -0.02163 -0.02205 2.00365 R13 2.19558 -0.02167 -0.00209 -0.12293 -0.12564 2.06994 R14 4.15740 0.00308 0.00000 0.00000 -0.00001 4.15739 R15 2.02394 0.01013 -0.00041 -0.01503 -0.01544 2.00851 R16 2.03964 0.00189 0.00034 -0.00033 0.00450 2.04414 R17 4.56840 0.00418 -0.00803 0.18136 0.17258 4.74098 R18 2.01230 0.00609 -0.00047 -0.01751 -0.01799 1.99431 R19 4.53636 0.00140 -0.00638 -0.05144 -0.06027 4.47609 R20 2.06898 -0.00698 -0.00055 -0.02626 -0.02081 2.04817 A1 2.05013 0.01056 0.00381 0.01694 0.01588 2.06601 A2 2.12673 -0.00588 -0.00126 -0.02916 -0.02843 2.09830 A3 2.10561 -0.00474 -0.00252 0.01056 0.01002 2.11564 A4 1.99901 0.01425 0.00414 0.07061 0.07979 2.07879 A5 2.15038 -0.00792 -0.00133 -0.05678 -0.06066 2.08972 A6 2.13268 -0.00643 -0.00277 -0.01485 -0.02023 2.11245 A7 2.12789 0.00927 -0.00075 0.07139 0.07287 2.20075 A8 2.06281 -0.00691 0.00473 -0.02937 -0.02991 2.03290 A9 2.09153 -0.00002 0.00020 0.02847 0.02193 2.11346 A10 1.16070 0.00626 0.00340 0.09856 0.09954 1.26025 A11 2.01489 -0.00709 -0.00155 -0.06783 -0.06978 1.94510 A12 1.73371 -0.00475 -0.00354 -0.15409 -0.15721 1.57650 A13 2.28598 -0.00234 0.00466 0.01783 0.00685 2.29283 A14 2.18256 -0.00108 0.00002 -0.01629 -0.02124 2.16132 A15 2.08953 0.00807 -0.00071 0.05508 0.05157 2.14110 A16 1.74193 -0.00116 -0.00514 -0.08936 -0.10117 1.64076 A17 0.86692 0.00290 0.00594 0.10800 0.11529 0.98221 A18 1.88886 -0.00382 -0.00198 0.01307 0.01408 1.90294 A19 1.77668 -0.00194 0.00291 0.06908 0.06790 1.84458 A20 2.09816 0.00007 0.00338 0.02689 0.02673 2.12489 A21 2.16219 0.00409 -0.00282 0.02278 0.02421 2.18640 A22 2.20224 -0.00530 0.00259 0.09855 0.08091 2.28316 A23 1.67189 -0.00164 0.00680 -0.04509 -0.03660 1.63529 A24 1.98252 -0.00277 -0.00384 -0.05241 -0.05522 1.92730 A25 1.28612 -0.00152 0.00379 0.03355 0.04248 1.32860 A26 1.43778 0.00081 -0.00004 -0.14151 -0.13406 1.30372 A27 1.79870 -0.00170 0.00037 -0.07900 -0.07929 1.71941 A28 2.10009 0.00087 0.00259 0.04568 0.01767 2.11776 A29 2.22640 -0.00194 0.00014 -0.03697 -0.04460 2.18180 A30 2.12909 -0.00113 -0.00221 0.06978 0.06588 2.19497 A31 1.89242 -0.00900 0.00650 -0.25073 -0.25017 1.64225 A32 1.48494 -0.00848 0.00393 -0.18082 -0.16567 1.31927 A33 1.89937 0.00540 -0.00364 0.02721 0.02373 1.92310 A34 1.44793 0.00352 -0.00066 -0.02876 -0.02440 1.42354 A35 1.09489 0.00099 0.00273 -0.01900 -0.01718 1.07772 A36 1.39113 0.00452 0.00005 -0.03110 -0.03528 1.35585 D1 -0.01550 0.00142 0.00144 -0.02931 -0.02771 -0.04321 D2 3.07624 -0.00114 0.00294 -0.05219 -0.04862 3.02762 D3 -3.11685 0.00329 0.00014 0.01743 0.01729 -3.09956 D4 -0.02511 0.00073 0.00165 -0.00545 -0.00362 -0.02873 D5 -1.11024 0.00136 0.00347 -0.02228 -0.01677 -1.12701 D6 0.99762 -0.01132 0.01539 -0.38799 -0.37723 0.62039 D7 -0.90373 0.00257 0.00568 -0.12330 -0.11749 -1.02122 D8 -2.77719 -0.00001 0.00867 -0.11558 -0.10247 -2.87966 D9 1.99163 -0.00053 0.00474 -0.06939 -0.06317 1.92846 D10 -2.18370 -0.01321 0.01667 -0.43510 -0.42363 -2.60733 D11 2.19814 0.00068 0.00695 -0.17042 -0.16388 2.03425 D12 0.32468 -0.00189 0.00995 -0.16270 -0.14886 0.17581 D13 2.74869 0.00231 -0.00645 0.09183 0.08381 2.83251 D14 1.37831 -0.00578 -0.01302 -0.04600 -0.05720 1.32111 D15 -0.73880 0.00831 -0.01260 0.18825 0.17623 -0.56258 D16 -0.34361 0.00490 -0.00795 0.11582 0.10624 -0.23737 D17 -1.71399 -0.00319 -0.01451 -0.02201 -0.03477 -1.74877 D18 2.45208 0.01089 -0.01410 0.21224 0.19866 2.65073 D19 -1.57673 0.00270 -0.00257 0.00042 -0.00937 -1.58610 D20 0.33681 -0.00466 0.00480 -0.00208 0.00064 0.33745 D21 1.89662 -0.00419 0.00287 -0.10849 -0.10829 1.78832 D22 -0.42826 0.01103 0.01555 0.17499 0.18573 -0.24252 D23 -2.43371 -0.00373 0.01539 0.04722 0.06020 -2.37351 D24 1.86355 0.00216 0.01588 0.06032 0.08318 1.94673 D25 0.73851 -0.00829 -0.01268 -0.25698 -0.27202 0.46649 D26 2.55263 -0.01152 0.00049 -0.25691 -0.26009 2.29254 D27 -0.90982 -0.00663 -0.00960 -0.27672 -0.28644 -1.19625 D28 0.95857 -0.00631 -0.01020 -0.38221 -0.39925 0.55931 D29 -1.91860 0.00650 -0.00970 0.04473 0.03542 -1.88318 D30 -0.10448 0.00326 0.00346 0.04479 0.04735 -0.05713 D31 2.71626 0.00816 -0.00662 0.02499 0.02100 2.73726 D32 -1.69854 0.00848 -0.00723 -0.08050 -0.09182 -1.79036 D33 1.79581 0.00065 -0.00397 -0.07267 -0.07796 1.71786 D34 -2.67325 -0.00259 0.00919 -0.07260 -0.06603 -2.73928 D35 0.14749 0.00231 -0.00089 -0.09240 -0.09238 0.05511 D36 2.01587 0.00263 -0.00149 -0.19789 -0.20519 1.81068 D37 -0.62239 0.01215 0.01675 0.18782 0.20409 -0.41831 D38 2.12190 0.00013 0.01467 -0.05103 -0.03292 2.08897 D39 -2.31754 -0.00410 0.01535 0.03431 0.04766 -2.26987 D40 -1.74263 0.00350 -0.00295 -0.02572 -0.02708 -1.76971 D41 0.35854 -0.00435 0.00423 -0.02021 -0.01540 0.34314 D42 1.88501 -0.00156 0.00125 -0.11357 -0.11287 1.77214 D43 0.60650 -0.00640 0.00013 0.15715 0.15648 0.76298 D44 -1.63766 -0.00133 -0.00861 0.29190 0.26184 -1.37582 D45 -1.53229 -0.00546 -0.00818 0.12541 0.12306 -1.40922 D46 2.50674 -0.00039 -0.01692 0.26016 0.22842 2.73516 Item Value Threshold Converged? Maximum Force 0.077840 0.000450 NO RMS Force 0.011221 0.000300 NO Maximum Displacement 0.385035 0.001800 NO RMS Displacement 0.112866 0.001200 NO Predicted change in Energy=-4.728799D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654378 1.614873 0.451364 2 6 0 -0.764973 1.581660 0.410985 3 6 0 -1.393369 0.501734 -0.167042 4 6 0 -0.688900 -0.767077 1.551503 5 6 0 0.667446 -0.967541 1.405987 6 6 0 1.340769 0.547047 -0.040610 7 1 0 1.170535 2.442416 0.939608 8 1 0 -1.338318 2.373443 0.893730 9 1 0 -2.425652 0.220332 -0.032160 10 1 0 -1.134453 -0.350875 2.418947 11 1 0 1.360937 -0.663119 2.151683 12 1 0 0.992484 0.009952 -0.879645 13 1 0 1.124849 -1.680997 0.733779 14 1 0 -1.435676 -1.365406 1.018445 15 1 0 -0.953449 -0.016893 -0.979459 16 1 0 2.390038 0.335482 0.129674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420313 0.000000 3 C 2.411383 1.376676 0.000000 4 C 2.947607 2.612114 2.249345 0.000000 5 C 2.753242 3.088735 2.979957 1.378779 0.000000 6 C 1.361405 2.389249 2.737434 2.895048 2.199997 7 H 1.090701 2.183239 3.400665 3.759356 3.478277 8 H 2.177603 1.090269 2.152106 3.273726 3.930353 9 H 3.415424 2.192589 1.078419 2.549367 3.612002 10 H 3.306882 2.811249 2.735200 1.060284 2.157128 11 H 2.929089 3.548036 3.784120 2.138423 1.062857 12 H 2.112267 2.687870 2.538098 3.056355 2.507042 13 H 3.341237 3.784251 3.452132 2.189430 1.081712 14 H 3.684015 3.082864 2.212099 1.095364 2.175225 15 H 2.700929 2.127023 1.059493 2.653023 3.036673 16 H 2.180102 3.403849 3.798664 3.566103 2.508818 6 7 8 9 10 6 C 0.000000 7 H 2.140614 0.000000 8 H 3.374348 2.510220 0.000000 9 H 3.780574 4.337574 2.583690 0.000000 10 H 3.603111 3.912018 3.128860 2.828675 0.000000 11 H 2.504208 3.339121 4.253133 4.459586 2.529011 12 H 1.055345 3.042739 3.763454 3.527908 3.941417 13 H 2.368646 4.128800 4.746711 4.099728 3.116642 14 H 3.533797 4.614982 3.742195 2.144385 1.755396 15 H 2.542224 3.773900 3.061154 1.766644 3.419572 16 H 1.083846 2.565609 4.317141 4.819784 4.258391 11 12 13 14 15 11 H 0.000000 12 H 3.126936 0.000000 13 H 1.761324 2.340933 0.000000 14 H 3.098141 3.374954 2.595558 0.000000 15 H 3.946902 1.948676 3.166031 2.458181 0.000000 16 H 2.478865 1.754381 2.455979 4.280073 3.540233 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996414 0.954753 -0.416742 2 6 0 1.327917 -0.425623 -0.372469 3 6 0 0.793494 -1.211040 0.623899 4 6 0 -1.223991 -0.982493 -0.344127 5 6 0 -1.662345 0.305048 -0.118038 6 6 0 0.117588 1.438900 0.503416 7 1 0 1.377905 1.585510 -1.220631 8 1 0 1.943891 -0.859334 -1.160604 9 1 0 0.740027 -2.288133 0.623969 10 1 0 -1.131865 -1.414035 -1.308225 11 1 0 -1.889452 0.967063 -0.917928 12 1 0 0.099935 1.070792 1.492323 13 1 0 -2.100074 0.662992 0.804117 14 1 0 -1.331408 -1.782387 0.396449 15 1 0 0.589948 -0.813017 1.584457 16 1 0 -0.393368 2.393279 0.450434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763966 3.7545306 2.5164772 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9527827627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.003854 -0.006434 -0.002723 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.125775100774 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0060 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 0.013573656 0.007519691 -0.004433955 2 6 -0.022199570 -0.003503133 -0.013552473 3 6 -0.007719489 0.026532725 0.010817457 4 6 0.023602890 -0.040843750 -0.005166211 5 6 -0.031976086 -0.008033224 0.005860168 6 6 0.022855766 0.014015229 0.000610287 7 1 -0.002845175 -0.003374355 0.005030068 8 1 0.001772592 -0.003632517 0.004461242 9 1 -0.003051015 0.008903695 -0.000938968 10 1 0.000260238 0.014738819 0.003935426 11 1 0.005123124 0.008532629 0.006022375 12 1 -0.009068247 -0.015450718 -0.007013797 13 1 -0.006350118 -0.000109621 -0.002640299 14 1 0.006676858 0.000011986 0.000089516 15 1 0.008451705 -0.013383849 -0.003725981 16 1 0.000892870 0.008076392 0.000645144 ------------------------------------------------------------------- Cartesian Forces: Max 0.040843750 RMS 0.012293173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022657455 RMS 0.004796321 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.41D-02 DEPred=-4.73D-02 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 1.25D+00 DXNew= 2.4000D+00 3.7612D+00 Trust test= 7.21D-01 RLast= 1.25D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01328 -0.00062 0.00138 0.00416 0.00471 Eigenvalues --- 0.00703 0.00817 0.01285 0.01377 0.01499 Eigenvalues --- 0.01591 0.01698 0.01882 0.02327 0.02810 Eigenvalues --- 0.03152 0.03357 0.03907 0.04214 0.05455 Eigenvalues --- 0.05965 0.06489 0.07352 0.09639 0.10525 Eigenvalues --- 0.10590 0.15642 0.17917 0.19545 0.20777 Eigenvalues --- 0.22532 0.23275 0.23491 0.24431 0.26141 Eigenvalues --- 0.26707 0.32828 0.36642 0.66971 0.77290 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.96406014D-02 EMin=-1.32796772D-02 Quartic linear search produced a step of 0.26024. Iteration 1 RMS(Cart)= 0.09413268 RMS(Int)= 0.06383870 Iteration 2 RMS(Cart)= 0.04878701 RMS(Int)= 0.01823032 Iteration 3 RMS(Cart)= 0.01354673 RMS(Int)= 0.00970521 Iteration 4 RMS(Cart)= 0.00051836 RMS(Int)= 0.00968882 Iteration 5 RMS(Cart)= 0.00000551 RMS(Int)= 0.00968882 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00968882 Iteration 1 RMS(Cart)= 0.00038187 RMS(Int)= 0.00054568 Iteration 2 RMS(Cart)= 0.00023918 RMS(Int)= 0.00060611 Iteration 3 RMS(Cart)= 0.00014997 RMS(Int)= 0.00069425 Iteration 4 RMS(Cart)= 0.00009407 RMS(Int)= 0.00076272 Iteration 5 RMS(Cart)= 0.00005903 RMS(Int)= 0.00080950 Iteration 6 RMS(Cart)= 0.00003704 RMS(Int)= 0.00084009 Iteration 7 RMS(Cart)= 0.00002324 RMS(Int)= 0.00085971 Iteration 8 RMS(Cart)= 0.00001458 RMS(Int)= 0.00087218 Iteration 9 RMS(Cart)= 0.00000915 RMS(Int)= 0.00088006 Iteration 10 RMS(Cart)= 0.00000574 RMS(Int)= 0.00088503 Iteration 11 RMS(Cart)= 0.00000360 RMS(Int)= 0.00088815 Iteration 12 RMS(Cart)= 0.00000226 RMS(Int)= 0.00089012 Iteration 13 RMS(Cart)= 0.00000142 RMS(Int)= 0.00089135 Iteration 14 RMS(Cart)= 0.00000089 RMS(Int)= 0.00089213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68400 0.01315 0.00931 -0.00468 0.00933 2.69333 R2 2.57268 0.00440 -0.02625 0.11117 0.08372 2.65640 R3 2.06113 -0.00165 0.00014 -0.00237 -0.00223 2.05890 R4 2.60154 -0.01248 -0.01826 0.11353 0.10062 2.70216 R5 2.06031 -0.00159 0.00166 -0.00204 -0.00038 2.05993 R6 4.25065 0.00622 0.00000 0.00000 -0.00001 4.25063 R7 2.03792 -0.00135 -0.02790 0.04395 0.01888 2.05680 R8 4.18026 0.00314 0.03308 0.17413 0.21786 4.39812 R9 2.00215 0.01292 -0.00546 0.01355 0.00809 2.01024 R10 2.60552 -0.02266 0.03660 -0.18424 -0.15204 2.45348 R11 4.81761 0.00570 0.00933 0.12283 0.13342 4.95103 R12 2.00365 0.00890 -0.00574 0.02244 0.01670 2.02034 R13 2.06994 -0.00480 -0.03270 0.10327 0.07088 2.14081 R14 4.15739 0.00709 0.00000 0.00000 0.00001 4.15740 R15 2.00851 0.01001 -0.00402 0.00795 0.00394 2.01245 R16 2.04414 -0.00133 0.00117 0.01190 0.01830 2.06244 R17 4.74098 0.00667 0.04491 0.33905 0.36793 5.10891 R18 1.99431 0.01643 -0.00468 0.01217 0.00749 2.00180 R19 4.47609 0.00075 -0.01568 -0.05832 -0.07990 4.39620 R20 2.04817 -0.00446 -0.00541 0.02592 0.03654 2.08471 A1 2.06601 -0.00106 0.00413 -0.04072 -0.04209 2.02392 A2 2.09830 -0.00161 -0.00740 0.02542 0.01874 2.11704 A3 2.11564 0.00239 0.00261 0.01136 0.01636 2.13199 A4 2.07879 -0.00027 0.02076 -0.04327 -0.01958 2.05921 A5 2.08972 -0.00090 -0.01578 0.02780 0.01041 2.10013 A6 2.11245 0.00092 -0.00526 0.01483 0.00770 2.12015 A7 2.20075 -0.00266 0.01896 -0.03285 -0.01729 2.18346 A8 2.03290 0.00136 -0.00778 0.05410 0.03661 2.06951 A9 2.11346 0.00188 0.00571 0.01837 0.02451 2.13797 A10 1.26025 0.00219 0.02590 0.06509 0.09406 1.35431 A11 1.94510 0.00122 -0.01816 -0.00078 -0.01734 1.92777 A12 1.57650 -0.00552 -0.04091 -0.06237 -0.10112 1.47538 A13 2.29283 0.00270 0.00178 -0.01932 -0.03681 2.25602 A14 2.16132 -0.00412 -0.00553 -0.00900 -0.02063 2.14070 A15 2.14110 0.00138 0.01342 0.00434 0.01758 2.15868 A16 1.64076 -0.00141 -0.02633 -0.06460 -0.09861 1.54215 A17 0.98221 0.00049 0.03000 0.09558 0.12874 1.11095 A18 1.90294 0.00361 0.00366 0.02694 0.03341 1.93635 A19 1.84458 0.00364 0.01767 0.08472 0.09924 1.94383 A20 2.12489 -0.00166 0.00696 -0.01312 -0.01088 2.11401 A21 2.18640 -0.00213 0.00630 0.01813 0.02699 2.21339 A22 2.28316 0.00153 0.02106 0.07246 0.06075 2.34391 A23 1.63529 -0.00212 -0.00952 -0.00440 -0.01380 1.62149 A24 1.92730 0.00419 -0.01437 -0.02370 -0.03644 1.89086 A25 1.32860 -0.00168 0.01106 0.08981 0.10954 1.43813 A26 1.30372 0.00096 -0.03489 -0.11777 -0.13819 1.16553 A27 1.71941 -0.00184 -0.02063 -0.02962 -0.04941 1.67000 A28 2.11776 0.00192 0.00460 -0.10945 -0.15183 1.96592 A29 2.18180 -0.00270 -0.01161 -0.00579 -0.02798 2.15382 A30 2.19497 -0.00347 0.01714 0.06043 0.07330 2.26826 A31 1.64225 -0.00421 -0.06510 -0.34123 -0.44258 1.19967 A32 1.31927 -0.00495 -0.04311 -0.20929 -0.24700 1.07227 A33 1.92310 0.00312 0.00617 0.10711 0.12372 2.04682 A34 1.42354 0.00430 -0.00635 0.05960 0.05840 1.48194 A35 1.07772 0.00048 -0.00447 -0.05349 -0.05864 1.01907 A36 1.35585 0.00241 -0.00918 -0.09140 -0.10142 1.25443 D1 -0.04321 0.00075 -0.00721 -0.05244 -0.05435 -0.09755 D2 3.02762 -0.00325 -0.01265 -0.06212 -0.07441 2.95320 D3 -3.09956 0.00429 0.00450 -0.00106 0.01045 -3.08912 D4 -0.02873 0.00029 -0.00094 -0.01073 -0.00962 -0.03836 D5 -1.12701 0.00308 -0.00436 0.03426 0.03407 -1.09293 D6 0.62039 -0.00265 -0.09817 -0.42270 -0.50370 0.11669 D7 -1.02122 0.00457 -0.03057 -0.04680 -0.08011 -1.10133 D8 -2.87966 0.00376 -0.02667 -0.19078 -0.21926 -3.09892 D9 1.92846 -0.00070 -0.01644 -0.01697 -0.03124 1.89722 D10 -2.60733 -0.00644 -0.11024 -0.47393 -0.56902 3.10684 D11 2.03425 0.00079 -0.04265 -0.09804 -0.14543 1.88883 D12 0.17581 -0.00003 -0.03874 -0.24201 -0.28458 -0.10876 D13 2.83251 -0.00168 0.02181 0.13909 0.15424 2.98674 D14 1.32111 -0.00432 -0.01489 0.03032 0.01089 1.33200 D15 -0.56258 0.00082 0.04586 0.05963 0.10371 -0.45887 D16 -0.23737 0.00244 0.02765 0.14839 0.17445 -0.06292 D17 -1.74877 -0.00019 -0.00905 0.03962 0.03111 -1.71766 D18 2.65073 0.00494 0.05170 0.06894 0.12392 2.77466 D19 -1.58610 -0.00405 -0.00244 -0.08146 -0.08044 -1.66654 D20 0.33745 -0.00072 0.00017 0.03090 0.02688 0.36432 D21 1.78832 -0.00650 -0.02818 -0.01143 -0.04042 1.74790 D22 -0.24252 -0.00109 0.04833 0.03781 0.08562 -0.15690 D23 -2.37351 0.00113 0.01567 0.05301 0.06265 -2.31086 D24 1.94673 -0.00178 0.02165 0.04055 0.06449 2.01122 D25 0.46649 -0.00376 -0.07079 -0.17490 -0.24543 0.22106 D26 2.29254 -0.00459 -0.06768 -0.12599 -0.19614 2.09641 D27 -1.19625 -0.00230 -0.07454 -0.20128 -0.27378 -1.47003 D28 0.55931 -0.00158 -0.10390 -0.30615 -0.41622 0.14309 D29 -1.88318 0.00232 0.00922 0.02243 0.03298 -1.85020 D30 -0.05713 0.00149 0.01232 0.07134 0.08228 0.02514 D31 2.73726 0.00379 0.00546 -0.00395 0.00463 2.74189 D32 -1.79036 0.00450 -0.02389 -0.10882 -0.13781 -1.92817 D33 1.71786 -0.00104 -0.02029 -0.04667 -0.07059 1.64727 D34 -2.73928 -0.00188 -0.01718 0.00224 -0.02129 -2.76056 D35 0.05511 0.00042 -0.02404 -0.07306 -0.09893 -0.04382 D36 1.81068 0.00113 -0.05340 -0.17792 -0.24138 1.56930 D37 -0.41831 0.00275 0.05311 0.12772 0.17672 -0.24159 D38 2.08897 -0.00362 -0.00857 -0.01670 -0.02056 2.06842 D39 -2.26987 0.00164 0.01240 0.04391 0.05194 -2.21794 D40 -1.76971 -0.00312 -0.00705 -0.00439 -0.00541 -1.77512 D41 0.34314 -0.00011 -0.00401 0.00287 -0.00225 0.34090 D42 1.77214 -0.00430 -0.02937 -0.05700 -0.08615 1.68599 D43 0.76298 -0.00065 0.04072 0.13252 0.18179 0.94478 D44 -1.37582 -0.00135 0.06814 0.32648 0.36394 -1.01188 D45 -1.40922 0.00096 0.03203 0.12534 0.16982 -1.23940 D46 2.73516 0.00026 0.05944 0.31929 0.35197 3.08713 Item Value Threshold Converged? Maximum Force 0.022280 0.000450 NO RMS Force 0.004674 0.000300 NO Maximum Displacement 0.678123 0.001800 NO RMS Displacement 0.141178 0.001200 NO Predicted change in Energy=-2.339942D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710260 1.664753 0.453788 2 6 0 -0.714111 1.616362 0.466257 3 6 0 -1.353428 0.508233 -0.172493 4 6 0 -0.684505 -0.850260 1.490805 5 6 0 0.610768 -0.885885 1.409265 6 6 0 1.359440 0.541730 -0.087872 7 1 0 1.254119 2.458161 0.965430 8 1 0 -1.285266 2.359528 1.022794 9 1 0 -2.416509 0.281617 -0.116451 10 1 0 -1.198568 -0.399137 2.312538 11 1 0 1.222263 -0.480329 2.181079 12 1 0 0.684194 -0.150190 -0.520798 13 1 0 1.210544 -1.590490 0.830523 14 1 0 -1.369504 -1.547662 0.918266 15 1 0 -0.899581 -0.032306 -0.968390 16 1 0 2.436532 0.320905 -0.177953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425248 0.000000 3 C 2.447157 1.429922 0.000000 4 C 3.057134 2.671105 2.249338 0.000000 5 C 2.725544 2.984261 2.881595 1.298326 0.000000 6 C 1.405707 2.400314 2.714394 2.933866 2.200003 7 H 1.089521 2.198120 3.449115 3.870392 3.434172 8 H 2.188288 1.090067 2.204687 3.298891 3.778493 9 H 3.466256 2.240369 1.088410 2.619972 3.585426 10 H 3.370196 2.775913 2.650035 1.069120 2.080030 11 H 2.801260 3.329606 3.626395 2.061332 1.064941 12 H 2.060223 2.459724 2.169503 2.531794 2.066829 13 H 3.314940 3.757778 3.461884 2.138955 1.091395 14 H 3.854968 3.262653 2.327385 1.132870 2.144879 15 H 2.737552 2.193335 1.063773 2.600567 2.943297 16 H 2.277068 3.466954 3.794591 3.727902 2.703520 6 7 8 9 10 6 C 0.000000 7 H 2.189348 0.000000 8 H 3.395944 2.541948 0.000000 9 H 3.785006 4.402423 2.625891 0.000000 10 H 3.631887 3.999316 3.046504 2.801213 0.000000 11 H 2.492300 3.180179 3.961579 4.370340 2.425757 12 H 1.059309 3.055681 3.544028 3.156631 3.410948 13 H 2.326367 4.051133 4.676396 4.190115 3.069123 14 H 3.581202 4.788762 3.909495 2.348004 1.814476 15 H 2.491587 3.818444 3.135990 1.767886 3.314883 16 H 1.103180 2.696904 4.410165 4.853590 4.464859 11 12 13 14 15 11 H 0.000000 12 H 2.774644 0.000000 13 H 1.748313 2.043912 0.000000 14 H 3.074273 2.870803 2.581895 0.000000 15 H 3.823886 1.650024 3.180669 2.465077 0.000000 16 H 2.771545 1.846662 2.484654 4.379401 3.446621 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 1.332277 0.560391 -0.390231 2 6 0 1.093702 -0.844704 -0.401249 3 6 0 0.268467 -1.393253 0.629653 4 6 0 -1.548223 -0.460841 -0.313622 5 6 0 -1.374533 0.821369 -0.206763 6 6 0 0.625638 1.297010 0.576240 7 1 0 1.912444 1.042154 -1.176593 8 1 0 1.461605 -1.459061 -1.223112 9 1 0 -0.100715 -2.416755 0.657653 10 1 0 -1.544713 -0.966923 -1.255369 11 1 0 -1.241830 1.432599 -1.068672 12 1 0 0.087491 0.678624 1.247160 13 1 0 -1.694734 1.458129 0.619767 14 1 0 -2.035634 -1.097691 0.486533 15 1 0 0.165633 -0.934756 1.584021 16 1 0 0.606486 2.383848 0.764443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4133965 3.7300559 2.5403497 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2401457757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982584 -0.005080 0.013138 0.185287 Ang= -21.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.140123546101 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0067 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 0.035911907 -0.032054595 -0.016975901 2 6 -0.038568762 -0.044764845 -0.032429534 3 6 0.000347381 0.067566616 0.029710932 4 6 -0.082204993 -0.034085303 -0.002946866 5 6 0.071380991 -0.034002279 0.016365391 6 6 0.000571109 0.052944732 0.020113469 7 1 -0.002793541 -0.001401201 -0.004556409 8 1 0.001742325 -0.005356745 -0.001040381 9 1 0.005275136 0.008549584 0.003405439 10 1 -0.006390762 0.009706515 0.001815715 11 1 0.009617788 0.011571752 0.006905890 12 1 0.006240816 -0.014480112 -0.028369093 13 1 -0.005205613 -0.000400497 -0.003022775 14 1 0.013007012 0.013053325 0.008582371 15 1 0.007387578 -0.007284793 -0.001800258 16 1 -0.016318372 0.010437845 0.004242010 ------------------------------------------------------------------- Cartesian Forces: Max 0.082204993 RMS 0.026159547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077855934 RMS 0.012810799 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 1.43D-02 DEPred=-2.34D-02 R=-6.13D-01 Trust test=-6.13D-01 RLast= 1.53D+00 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69109. Iteration 1 RMS(Cart)= 0.08084768 RMS(Int)= 0.02721308 Iteration 2 RMS(Cart)= 0.02411704 RMS(Int)= 0.00234748 Iteration 3 RMS(Cart)= 0.00145864 RMS(Int)= 0.00172410 Iteration 4 RMS(Cart)= 0.00000360 RMS(Int)= 0.00172409 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00172409 Iteration 1 RMS(Cart)= 0.00009544 RMS(Int)= 0.00014001 Iteration 2 RMS(Cart)= 0.00006001 RMS(Int)= 0.00015545 Iteration 3 RMS(Cart)= 0.00003780 RMS(Int)= 0.00017814 Iteration 4 RMS(Cart)= 0.00002383 RMS(Int)= 0.00019590 Iteration 5 RMS(Cart)= 0.00001503 RMS(Int)= 0.00020811 Iteration 6 RMS(Cart)= 0.00000949 RMS(Int)= 0.00021615 Iteration 7 RMS(Cart)= 0.00000599 RMS(Int)= 0.00022134 Iteration 8 RMS(Cart)= 0.00000378 RMS(Int)= 0.00022465 Iteration 9 RMS(Cart)= 0.00000239 RMS(Int)= 0.00022676 Iteration 10 RMS(Cart)= 0.00000151 RMS(Int)= 0.00022810 Iteration 11 RMS(Cart)= 0.00000095 RMS(Int)= 0.00022895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69333 0.02168 -0.00644 0.00000 -0.00735 2.68597 R2 2.65640 -0.03884 -0.05786 0.00000 -0.05809 2.59831 R3 2.05890 -0.00455 0.00154 0.00000 0.00154 2.06044 R4 2.70216 -0.06230 -0.06954 0.00000 -0.07018 2.63198 R5 2.05993 -0.00510 0.00026 0.00000 0.00026 2.06019 R6 4.25063 0.01023 0.00001 0.00000 0.00002 4.25065 R7 2.05680 -0.00339 -0.01305 0.00000 -0.01340 2.04339 R8 4.39812 0.00492 -0.15056 0.00000 -0.15291 4.24521 R9 2.01024 0.00820 -0.00559 0.00000 -0.00559 2.00465 R10 2.45348 0.07786 0.10507 0.00000 0.10591 2.55939 R11 4.95103 -0.00038 -0.09221 0.00000 -0.09278 4.85825 R12 2.02034 0.00856 -0.01154 0.00000 -0.01154 2.00880 R13 2.14081 -0.02024 -0.04898 0.00000 -0.04927 2.09154 R14 4.15740 0.01633 -0.00001 0.00000 -0.00001 4.15739 R15 2.01245 0.01493 -0.00272 0.00000 -0.00272 2.00973 R16 2.06244 -0.00190 -0.01265 0.00000 -0.01395 2.04849 R17 5.10891 0.00115 -0.25428 0.00000 -0.25156 4.85735 R18 2.00180 0.01707 -0.00518 0.00000 -0.00518 1.99663 R19 4.39620 0.00665 0.05522 0.00000 0.05671 4.45291 R20 2.08471 -0.01635 -0.02525 0.00000 -0.02809 2.05662 A1 2.02392 0.01293 0.02909 0.00000 0.02939 2.05332 A2 2.11704 -0.00765 -0.01295 0.00000 -0.01277 2.10427 A3 2.13199 -0.00520 -0.01130 0.00000 -0.01134 2.12066 A4 2.05921 0.01057 0.01353 0.00000 0.01318 2.07239 A5 2.10013 -0.00387 -0.00719 0.00000 -0.00698 2.09315 A6 2.12015 -0.00677 -0.00532 0.00000 -0.00507 2.11508 A7 2.18346 0.00616 0.01195 0.00000 0.01265 2.19611 A8 2.06951 0.00095 -0.02530 0.00000 -0.02322 2.04629 A9 2.13797 -0.00573 -0.01694 0.00000 -0.01738 2.12059 A10 1.35431 -0.00040 -0.06501 0.00000 -0.06583 1.28848 A11 1.92777 -0.00019 0.01198 0.00000 0.01168 1.93944 A12 1.47538 -0.00115 0.06988 0.00000 0.06935 1.54473 A13 2.25602 -0.00393 0.02544 0.00000 0.02865 2.28467 A14 2.14070 -0.00126 0.01426 0.00000 0.01537 2.15606 A15 2.15868 0.00625 -0.01215 0.00000 -0.01233 2.14635 A16 1.54215 -0.00178 0.06815 0.00000 0.06953 1.61167 A17 1.11095 0.00132 -0.08897 0.00000 -0.08963 1.02133 A18 1.93635 -0.00340 -0.02309 0.00000 -0.02357 1.91279 A19 1.94383 -0.00908 -0.06859 0.00000 -0.06870 1.87512 A20 2.11401 -0.00374 0.00752 0.00000 0.00831 2.12232 A21 2.21339 0.00180 -0.01865 0.00000 -0.01916 2.19423 A22 2.34391 -0.01095 -0.04198 0.00000 -0.03648 2.30742 A23 1.62149 0.00589 0.00954 0.00000 0.00971 1.63120 A24 1.89086 0.00562 0.02519 0.00000 0.02513 1.91598 A25 1.43813 0.00233 -0.07570 0.00000 -0.07732 1.36081 A26 1.16553 0.00394 0.09550 0.00000 0.09317 1.25870 A27 1.67000 -0.00106 0.03415 0.00000 0.03482 1.70482 A28 1.96592 0.00758 0.10493 0.00000 0.11298 2.07891 A29 2.15382 -0.00251 0.01934 0.00000 0.02196 2.17578 A30 2.26826 -0.00584 -0.05066 0.00000 -0.05043 2.21783 A31 1.19967 0.01407 0.30586 0.00000 0.31336 1.51303 A32 1.07227 0.00424 0.17070 0.00000 0.17030 1.24258 A33 2.04682 -0.00217 -0.08550 0.00000 -0.08721 1.95960 A34 1.48194 0.00468 -0.04036 0.00000 -0.04137 1.44057 A35 1.01907 0.00497 0.04053 0.00000 0.04072 1.05979 A36 1.25443 0.00456 0.07009 0.00000 0.07015 1.32458 D1 -0.09755 0.00165 0.03756 0.00000 0.03639 -0.06116 D2 2.95320 0.00048 0.05143 0.00000 0.05126 3.00446 D3 -3.08912 0.00144 -0.00722 0.00000 -0.00854 -3.09766 D4 -0.03836 0.00027 0.00665 0.00000 0.00632 -0.03204 D5 -1.09293 -0.00483 -0.02355 0.00000 -0.02434 -1.11727 D6 0.11669 0.00961 0.34811 0.00000 0.34524 0.46192 D7 -1.10133 0.00080 0.05537 0.00000 0.05602 -1.04531 D8 -3.09892 0.00231 0.15153 0.00000 0.15226 -2.94666 D9 1.89722 -0.00483 0.02159 0.00000 0.02096 1.91818 D10 3.10684 0.00961 0.39324 0.00000 0.39053 -2.78581 D11 1.88883 0.00079 0.10050 0.00000 0.10131 1.99014 D12 -0.10876 0.00231 0.19667 0.00000 0.19755 0.08879 D13 2.98674 0.00142 -0.10659 0.00000 -0.10524 2.88151 D14 1.33200 -0.00248 -0.00753 0.00000 -0.00655 1.32545 D15 -0.45887 0.00238 -0.07167 0.00000 -0.07148 -0.53035 D16 -0.06292 0.00243 -0.12056 0.00000 -0.12021 -0.18312 D17 -1.71766 -0.00147 -0.02150 0.00000 -0.02152 -1.73918 D18 2.77466 0.00338 -0.08564 0.00000 -0.08645 2.68821 D19 -1.66654 -0.00544 0.05559 0.00000 0.05404 -1.61250 D20 0.36432 -0.00391 -0.01857 0.00000 -0.01789 0.34644 D21 1.74790 -0.00529 0.02794 0.00000 0.02772 1.77562 D22 -0.15690 0.00769 -0.05917 0.00000 -0.05944 -0.21634 D23 -2.31086 0.00076 -0.04330 0.00000 -0.04217 -2.35303 D24 2.01122 0.00056 -0.04457 0.00000 -0.04479 1.96643 D25 0.22106 -0.01093 0.16962 0.00000 0.16964 0.39070 D26 2.09641 -0.01230 0.13555 0.00000 0.13590 2.23231 D27 -1.47003 0.00043 0.18921 0.00000 0.18911 -1.28093 D28 0.14309 -0.00009 0.28765 0.00000 0.28886 0.43195 D29 -1.85020 -0.00158 -0.02279 0.00000 -0.02305 -1.87326 D30 0.02514 -0.00295 -0.05686 0.00000 -0.05680 -0.03165 D31 2.74189 0.00977 -0.00320 0.00000 -0.00359 2.73830 D32 -1.92817 0.00926 0.09524 0.00000 0.09616 -1.83201 D33 1.64727 -0.00670 0.04878 0.00000 0.04959 1.69686 D34 -2.76056 -0.00807 0.01471 0.00000 0.01584 -2.74472 D35 -0.04382 0.00465 0.06837 0.00000 0.06905 0.02523 D36 1.56930 0.00414 0.16681 0.00000 0.16880 1.73810 D37 -0.24159 0.00924 -0.12213 0.00000 -0.12134 -0.36293 D38 2.06842 0.00269 0.01421 0.00000 0.01348 2.08190 D39 -2.21794 -0.00055 -0.03589 0.00000 -0.03513 -2.25306 D40 -1.77512 0.00467 0.00374 0.00000 0.00258 -1.77254 D41 0.34090 -0.00057 0.00155 0.00000 0.00177 0.34267 D42 1.68599 -0.00006 0.05954 0.00000 0.05956 1.74555 D43 0.94478 -0.00935 -0.12564 0.00000 -0.12745 0.81733 D44 -1.01188 -0.01719 -0.25152 0.00000 -0.24676 -1.25864 D45 -1.23940 -0.00511 -0.11736 0.00000 -0.11963 -1.35903 D46 3.08713 -0.01294 -0.24324 0.00000 -0.23894 2.84819 Item Value Threshold Converged? Maximum Force 0.078612 0.000450 NO RMS Force 0.012676 0.000300 NO Maximum Displacement 0.508136 0.001800 NO RMS Displacement 0.098419 0.001200 NO Predicted change in Energy=-4.883389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671637 1.631697 0.453333 2 6 0 -0.748989 1.593728 0.428194 3 6 0 -1.379349 0.504595 -0.168697 4 6 0 -0.688885 -0.793262 1.533769 5 6 0 0.651663 -0.941727 1.410410 6 6 0 1.347915 0.546638 -0.052458 7 1 0 1.195766 2.449485 0.948656 8 1 0 -1.322903 2.371229 0.932838 9 1 0 -2.421912 0.239055 -0.060074 10 1 0 -1.156364 -0.367174 2.388116 11 1 0 1.321238 -0.607254 2.165944 12 1 0 0.883200 -0.050744 -0.789692 13 1 0 1.152781 -1.654561 0.765561 14 1 0 -1.417463 -1.421625 0.986656 15 1 0 -0.933220 -0.020330 -0.975389 16 1 0 2.411532 0.335282 0.039621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421356 0.000000 3 C 2.421533 1.392783 0.000000 4 C 2.983084 2.631279 2.249347 0.000000 5 C 2.745708 3.058612 2.951345 1.354373 0.000000 6 C 1.374965 2.392579 2.730064 2.908608 2.199996 7 H 1.090336 2.187527 3.415010 3.796008 3.465485 8 H 2.180602 1.090207 2.168154 3.282850 3.886215 9 H 3.431192 2.207309 1.081318 2.570874 3.606027 10 H 3.328733 2.802211 2.710535 1.063013 2.134240 11 H 2.892736 3.485676 3.738974 2.115381 1.063501 12 H 2.102493 2.617552 2.411050 2.901940 2.384935 13 H 3.335938 3.779145 3.456368 2.173411 1.084012 14 H 3.737854 3.138645 2.246468 1.106797 2.165907 15 H 2.710352 2.146898 1.060815 2.636853 3.008798 16 H 2.208865 3.423971 3.800374 3.621971 2.570400 6 7 8 9 10 6 C 0.000000 7 H 2.155506 0.000000 8 H 3.381304 2.519934 0.000000 9 H 3.782362 4.357881 2.596124 0.000000 10 H 3.614260 3.941844 3.105547 2.821836 0.000000 11 H 2.500698 3.292596 4.169340 4.436503 2.499102 12 H 1.056570 3.061159 3.701346 3.397071 3.789250 13 H 2.356377 4.108354 4.729058 4.128667 3.101968 14 H 3.549808 4.670750 3.794415 2.205089 1.773170 15 H 2.525240 3.786096 3.084273 1.766716 3.388696 16 H 1.088316 2.602746 4.346140 4.835430 4.328829 11 12 13 14 15 11 H 0.000000 12 H 3.039304 0.000000 13 H 1.756787 2.250271 0.000000 14 H 3.091020 3.213686 2.590232 0.000000 15 H 3.910886 1.826142 3.170650 2.459215 0.000000 16 H 2.568729 1.781172 2.463924 4.317963 3.513414 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 1.117019 0.845386 -0.408504 2 6 0 1.269656 -0.567516 -0.382756 3 6 0 0.634946 -1.291436 0.623687 4 6 0 -1.347713 -0.833442 -0.334889 5 6 0 -1.592322 0.485259 -0.146421 6 6 0 0.284876 1.414348 0.526563 7 1 0 1.566847 1.437229 -1.206132 8 1 0 1.815216 -1.070315 -1.181572 9 1 0 0.479711 -2.361521 0.632009 10 1 0 -1.280720 -1.287066 -1.293916 11 1 0 -1.704716 1.153851 -0.965802 12 1 0 0.129412 0.917886 1.446180 13 1 0 -2.010302 0.929663 0.749616 14 1 0 -1.580761 -1.603957 0.424713 15 1 0 0.461708 -0.872565 1.582782 16 1 0 -0.075168 2.441197 0.546044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3782377 3.7515637 2.5226122 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9997944947 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998238 -0.002761 0.003711 0.059151 Ang= -6.80 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991871 0.002346 -0.009326 -0.126883 Ang= 14.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.122736084988 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0058 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 0.022053995 -0.006182836 -0.008122673 2 6 -0.028237476 -0.017768843 -0.019764492 3 6 -0.004049561 0.039784769 0.017323541 4 6 -0.003651976 -0.036197423 -0.004609539 5 6 -0.005355803 -0.016708454 0.007042786 6 6 0.012717809 0.025517279 0.006564453 7 1 -0.002754590 -0.002912714 0.002012681 8 1 0.001800005 -0.004273333 0.002778897 9 1 -0.000446608 0.008916985 0.000352098 10 1 -0.001669782 0.013307592 0.003157099 11 1 0.006374418 0.009327980 0.006191182 12 1 -0.004152545 -0.013683620 -0.010697023 13 1 -0.005922204 -0.000242891 -0.002921425 14 1 0.009082215 0.004001145 0.002697456 15 1 0.008332201 -0.011450502 -0.003018612 16 1 -0.004120098 0.008564867 0.001013571 ------------------------------------------------------------------- Cartesian Forces: Max 0.039784769 RMS 0.012752668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029809328 RMS 0.005229540 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00088 0.00139 0.00437 0.00480 0.00709 Eigenvalues --- 0.00796 0.01190 0.01368 0.01493 0.01587 Eigenvalues --- 0.01742 0.01758 0.02049 0.02870 0.02931 Eigenvalues --- 0.03235 0.03443 0.03856 0.04457 0.05547 Eigenvalues --- 0.06154 0.06973 0.07279 0.09651 0.10568 Eigenvalues --- 0.10894 0.17469 0.18625 0.19255 0.20604 Eigenvalues --- 0.23269 0.23663 0.24232 0.26038 0.26600 Eigenvalues --- 0.28132 0.36454 0.48274 0.72413 0.91028 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.28966972D-02 EMin=-8.76919888D-04 Quartic linear search produced a step of 0.00326. Iteration 1 RMS(Cart)= 0.07866589 RMS(Int)= 0.02176414 Iteration 2 RMS(Cart)= 0.01847935 RMS(Int)= 0.00316754 Iteration 3 RMS(Cart)= 0.00037354 RMS(Int)= 0.00314580 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00314580 Iteration 1 RMS(Cart)= 0.00027557 RMS(Int)= 0.00040522 Iteration 2 RMS(Cart)= 0.00017396 RMS(Int)= 0.00044990 Iteration 3 RMS(Cart)= 0.00010986 RMS(Int)= 0.00051565 Iteration 4 RMS(Cart)= 0.00006939 RMS(Int)= 0.00056717 Iteration 5 RMS(Cart)= 0.00004383 RMS(Int)= 0.00060265 Iteration 6 RMS(Cart)= 0.00002769 RMS(Int)= 0.00062602 Iteration 7 RMS(Cart)= 0.00001749 RMS(Int)= 0.00064111 Iteration 8 RMS(Cart)= 0.00001105 RMS(Int)= 0.00065077 Iteration 9 RMS(Cart)= 0.00000698 RMS(Int)= 0.00065693 Iteration 10 RMS(Cart)= 0.00000441 RMS(Int)= 0.00066083 Iteration 11 RMS(Cart)= 0.00000279 RMS(Int)= 0.00066330 Iteration 12 RMS(Cart)= 0.00000176 RMS(Int)= 0.00066487 Iteration 13 RMS(Cart)= 0.00000111 RMS(Int)= 0.00066586 Iteration 14 RMS(Cart)= 0.00000070 RMS(Int)= 0.00066648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68597 0.01548 0.00001 0.01734 0.01882 2.70480 R2 2.59831 -0.01103 0.00008 -0.03641 -0.03769 2.56062 R3 2.06044 -0.00259 0.00000 -0.00170 -0.00170 2.05873 R4 2.63198 -0.02981 0.00010 -0.03115 -0.02853 2.60345 R5 2.06019 -0.00271 0.00000 -0.00363 -0.00363 2.05656 R6 4.25065 0.00645 0.00000 0.00000 0.00000 4.25065 R7 2.04339 -0.00192 0.00002 -0.00250 0.00398 2.04737 R8 4.24521 0.00328 0.00021 0.11085 0.10941 4.35462 R9 2.00465 0.01147 0.00001 0.02402 0.02403 2.02868 R10 2.55939 0.00272 -0.00015 0.01277 0.01128 2.57067 R11 4.85825 0.00367 0.00013 0.30277 0.29548 5.15373 R12 2.00880 0.00861 0.00002 0.01601 0.01603 2.02483 R13 2.09154 -0.00947 0.00007 -0.02994 -0.02908 2.06247 R14 4.15739 0.00888 0.00000 0.00000 0.00000 4.15739 R15 2.00973 0.01135 0.00000 0.01718 0.01719 2.02691 R16 2.04849 -0.00117 0.00001 0.01304 0.01499 2.06347 R17 4.85735 0.00445 0.00038 0.01993 0.02123 4.87858 R18 1.99663 0.01703 0.00001 0.03663 0.03663 2.03326 R19 4.45291 0.00219 -0.00008 -0.07039 -0.06916 4.38375 R20 2.05662 -0.00750 0.00003 -0.00250 -0.00102 2.05560 A1 2.05332 0.00287 -0.00004 -0.00569 -0.00778 2.04553 A2 2.10427 -0.00316 0.00002 -0.02372 -0.02477 2.07950 A3 2.12066 0.00009 0.00002 0.02071 0.01975 2.14041 A4 2.07239 0.00261 -0.00002 0.02386 0.02610 2.09849 A5 2.09315 -0.00157 0.00001 -0.02680 -0.02970 2.06344 A6 2.11508 -0.00124 0.00001 -0.00334 -0.00641 2.10868 A7 2.19611 -0.00023 -0.00002 0.03047 0.02425 2.22036 A8 2.04629 0.00081 0.00004 -0.00914 -0.01416 2.03213 A9 2.12059 -0.00035 0.00002 -0.03600 -0.04087 2.07971 A10 1.28848 0.00180 0.00009 0.18539 0.18434 1.47282 A11 1.93944 0.00103 -0.00002 0.01744 0.02625 1.96569 A12 1.54473 -0.00409 -0.00010 -0.20625 -0.21482 1.32991 A13 2.28467 0.00090 -0.00003 0.01271 0.00116 2.28584 A14 2.15606 -0.00299 -0.00002 -0.05630 -0.05942 2.09664 A15 2.14635 0.00229 0.00002 0.05145 0.05223 2.19857 A16 1.61167 -0.00165 -0.00009 -0.08328 -0.08682 1.52485 A17 1.02133 0.00085 0.00013 0.09189 0.09121 1.11254 A18 1.91279 0.00181 0.00003 0.02767 0.02802 1.94080 A19 1.87512 -0.00017 0.00010 0.00238 -0.00125 1.87387 A20 2.12232 -0.00224 -0.00001 0.01331 0.01334 2.13566 A21 2.19423 -0.00100 0.00003 0.01109 0.01177 2.20600 A22 2.30742 -0.00258 0.00008 0.00449 -0.00379 2.30363 A23 1.63120 0.00010 -0.00001 -0.04368 -0.04234 1.58886 A24 1.91598 0.00446 -0.00004 0.00151 -0.00204 1.91395 A25 1.36081 -0.00035 0.00010 0.00646 0.00985 1.37066 A26 1.25870 0.00198 -0.00015 -0.08495 -0.08304 1.17566 A27 1.70482 -0.00122 -0.00005 -0.05523 -0.05845 1.64637 A28 2.07891 0.00240 -0.00013 0.12149 0.12276 2.20167 A29 2.17578 -0.00225 -0.00002 -0.03434 -0.04451 2.13127 A30 2.21783 -0.00410 0.00007 -0.01531 -0.01522 2.20261 A31 1.51303 -0.00007 -0.00042 0.11048 0.10947 1.62250 A32 1.24258 -0.00259 -0.00025 0.10639 0.10646 1.34903 A33 1.95960 0.00214 0.00012 -0.11917 -0.12044 1.83916 A34 1.44057 0.00428 0.00006 -0.04566 -0.04458 1.39599 A35 1.05979 0.00146 -0.00006 -0.13502 -0.13384 0.92595 A36 1.32458 0.00292 -0.00010 -0.04441 -0.04448 1.28010 D1 -0.06116 0.00112 -0.00006 0.00274 0.00257 -0.05859 D2 3.00446 -0.00198 -0.00008 -0.09026 -0.08979 2.91467 D3 -3.09766 0.00328 0.00001 0.09355 0.09337 -3.00429 D4 -0.03204 0.00018 -0.00001 0.00055 0.00101 -0.03103 D5 -1.11727 0.00075 0.00003 -0.05207 -0.04908 -1.16636 D6 0.46192 0.00033 -0.00052 0.06145 0.06229 0.52421 D7 -1.04531 0.00333 -0.00008 -0.14121 -0.13857 -1.18388 D8 -2.94666 0.00288 -0.00022 -0.01753 -0.01436 -2.96103 D9 1.91818 -0.00164 -0.00003 -0.14664 -0.14621 1.77197 D10 -2.78581 -0.00206 -0.00058 -0.03312 -0.03484 -2.82065 D11 1.99014 0.00094 -0.00014 -0.23578 -0.23569 1.75445 D12 0.08879 0.00049 -0.00028 -0.11210 -0.11149 -0.02270 D13 2.88151 -0.00087 0.00016 0.20470 0.20678 3.08828 D14 1.32545 -0.00372 0.00001 -0.05117 -0.05072 1.27473 D15 -0.53035 0.00151 0.00010 0.26523 0.26200 -0.26835 D16 -0.18312 0.00229 0.00018 0.29995 0.30256 0.11944 D17 -1.73918 -0.00057 0.00003 0.04408 0.04506 -1.69412 D18 2.68821 0.00466 0.00012 0.36048 0.35778 3.04599 D19 -1.61250 -0.00382 -0.00009 -0.12206 -0.12830 -1.74080 D20 0.34644 -0.00162 0.00003 -0.01128 -0.00777 0.33867 D21 1.77562 -0.00582 -0.00004 -0.16980 -0.17154 1.60407 D22 -0.21634 0.00136 0.00009 0.09409 0.09188 -0.12445 D23 -2.35303 0.00087 0.00007 -0.01926 -0.02357 -2.37660 D24 1.96643 -0.00128 0.00006 -0.07708 -0.06652 1.89991 D25 0.39070 -0.00564 -0.00025 -0.22580 -0.22554 0.16516 D26 2.23231 -0.00675 -0.00020 -0.27315 -0.27394 1.95837 D27 -1.28093 -0.00155 -0.00028 -0.18087 -0.17889 -1.45982 D28 0.43195 -0.00161 -0.00041 -0.30154 -0.30091 0.13104 D29 -1.87326 0.00135 0.00003 0.02020 0.01912 -1.85414 D30 -0.03165 0.00024 0.00008 -0.02715 -0.02928 -0.06093 D31 2.73830 0.00544 0.00000 0.06512 0.06577 2.80407 D32 -1.83201 0.00538 -0.00014 -0.05554 -0.05625 -1.88826 D33 1.69686 -0.00242 -0.00007 -0.05506 -0.05479 1.64206 D34 -2.74472 -0.00353 -0.00002 -0.10241 -0.10319 -2.84791 D35 0.02523 0.00167 -0.00010 -0.01014 -0.00814 0.01709 D36 1.73810 0.00161 -0.00024 -0.13080 -0.13016 1.60794 D37 -0.36293 0.00441 0.00018 0.13945 0.13878 -0.22415 D38 2.08190 -0.00206 -0.00002 -0.05991 -0.05941 2.02249 D39 -2.25306 0.00099 0.00005 0.00824 0.00359 -2.24947 D40 -1.77254 -0.00099 -0.00001 -0.06509 -0.06479 -1.83732 D41 0.34267 -0.00030 0.00000 -0.03039 -0.03242 0.31025 D42 1.74555 -0.00322 -0.00009 -0.11158 -0.11332 1.63223 D43 0.81733 -0.00308 0.00018 0.16095 0.16078 0.97811 D44 -1.25864 -0.00547 0.00038 0.02534 0.02713 -1.23151 D45 -1.35903 -0.00064 0.00016 0.16429 0.16396 -1.19507 D46 2.84819 -0.00303 0.00037 0.02868 0.03031 2.87850 Item Value Threshold Converged? Maximum Force 0.030162 0.000450 NO RMS Force 0.005070 0.000300 NO Maximum Displacement 0.385294 0.001800 NO RMS Displacement 0.094031 0.001200 NO Predicted change in Energy=-1.032985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686697 1.588910 0.444154 2 6 0 -0.744475 1.570731 0.453218 3 6 0 -1.428922 0.536163 -0.146128 4 6 0 -0.706500 -0.831316 1.487171 5 6 0 0.651998 -0.886482 1.442868 6 6 0 1.316166 0.524177 -0.109199 7 1 0 1.211509 2.341859 1.031104 8 1 0 -1.264538 2.297382 1.074412 9 1 0 -2.501573 0.385167 -0.166827 10 1 0 -1.198507 -0.339200 2.301944 11 1 0 1.270399 -0.403366 2.174059 12 1 0 0.939986 -0.090794 -0.907935 13 1 0 1.253313 -1.584169 0.856360 14 1 0 -1.392613 -1.489684 0.951468 15 1 0 -0.907329 -0.112908 -0.823709 16 1 0 2.381038 0.308560 -0.056173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431317 0.000000 3 C 2.435684 1.377684 0.000000 4 C 2.981003 2.615402 2.249346 0.000000 5 C 2.669494 2.994568 2.979775 1.360340 0.000000 6 C 1.355022 2.378619 2.745362 2.911518 2.199997 7 H 1.089436 2.180474 3.408562 3.735746 3.302240 8 H 2.169441 1.088287 2.149100 3.204766 3.734416 9 H 3.462277 2.208486 1.083424 2.727238 3.762076 10 H 3.274598 2.696622 2.610060 1.071496 2.112321 11 H 2.702303 3.304250 3.681347 2.136138 1.072596 12 H 2.171107 2.729617 2.566155 2.999303 2.498465 13 H 3.249523 3.755939 3.563030 2.192163 1.091942 14 H 3.749486 3.167724 2.304364 1.091411 2.187638 15 H 2.654164 2.119364 1.073531 2.428293 2.857847 16 H 2.181837 3.409015 3.817812 3.635123 2.581632 6 7 8 9 10 6 C 0.000000 7 H 2.148304 0.000000 8 H 3.347420 2.476825 0.000000 9 H 3.820703 4.364706 2.593741 0.000000 10 H 3.589236 3.822473 2.909082 2.884011 0.000000 11 H 2.464893 2.974235 3.863828 4.508803 2.473049 12 H 1.075955 3.122723 3.806968 3.552479 3.864994 13 H 2.319780 3.930138 4.631799 4.361693 3.106620 14 H 3.538097 4.633414 3.791225 2.448560 1.784678 15 H 2.420812 3.735732 3.088683 1.794767 3.147332 16 H 1.087775 2.585396 4.303935 4.884465 4.335141 11 12 13 14 15 11 H 0.000000 12 H 3.115375 0.000000 13 H 1.769440 2.332612 0.000000 14 H 3.125132 3.294737 2.649320 0.000000 15 H 3.716649 1.849366 3.107349 2.298318 0.000000 16 H 2.591195 1.720933 2.384723 4.299937 3.402955 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 1.007299 0.943995 -0.402913 2 6 0 1.277125 -0.461658 -0.402824 3 6 0 0.768282 -1.265659 0.593507 4 6 0 -1.287896 -0.953093 -0.263227 5 6 0 -1.592059 0.371258 -0.199178 6 6 0 0.186012 1.417098 0.565460 7 1 0 1.306709 1.541707 -1.263125 8 1 0 1.750091 -0.895037 -1.281945 9 1 0 0.861911 -2.341625 0.679181 10 1 0 -1.110565 -1.418942 -1.211722 11 1 0 -1.611082 0.998712 -1.068891 12 1 0 0.069647 1.009012 1.554199 13 1 0 -2.071133 0.886340 0.635997 14 1 0 -1.493926 -1.696222 0.509099 15 1 0 0.387594 -0.811641 1.488724 16 1 0 -0.241819 2.416050 0.613536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3106928 3.8500676 2.5536195 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2797029911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999195 0.001066 -0.004319 -0.039882 Ang= 4.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.117178425545 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0056 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 0.005069973 -0.003360521 -0.000754893 2 6 -0.027888172 -0.008536774 -0.010751500 3 6 0.004013297 0.029222002 0.004581856 4 6 0.011952725 -0.026686750 0.010248705 5 6 -0.009598776 -0.019803473 0.003729870 6 6 0.028611246 0.011030923 -0.013133219 7 1 -0.000780974 -0.001178376 -0.000895859 8 1 -0.000198904 0.001678278 -0.002373727 9 1 0.004151283 0.005074681 0.004801953 10 1 -0.003824299 0.008033017 0.001246889 11 1 0.000686320 0.004839659 0.004632916 12 1 -0.010434323 -0.003716963 0.000576090 13 1 -0.008994588 0.000262705 0.000433430 14 1 0.007740061 0.000796237 0.000386440 15 1 -0.000693447 -0.006011800 -0.007089426 16 1 0.000188577 0.008357155 0.004360476 ------------------------------------------------------------------- Cartesian Forces: Max 0.029222002 RMS 0.010317808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021367261 RMS 0.004380085 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -5.56D-03 DEPred=-1.03D-02 R= 5.38D-01 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 2.0182D+00 3.3140D+00 Trust test= 5.38D-01 RLast= 1.10D+00 DXMaxT set to 2.02D+00 ITU= 1 0 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00803 0.00116 0.00413 0.00435 0.00656 Eigenvalues --- 0.00713 0.01232 0.01302 0.01416 0.01574 Eigenvalues --- 0.01639 0.01765 0.01924 0.02620 0.02932 Eigenvalues --- 0.03143 0.03257 0.04040 0.04344 0.05411 Eigenvalues --- 0.05656 0.06718 0.07225 0.09686 0.10282 Eigenvalues --- 0.10441 0.14884 0.17578 0.18656 0.20280 Eigenvalues --- 0.21442 0.23402 0.23801 0.24362 0.26204 Eigenvalues --- 0.26672 0.33652 0.43479 0.71449 0.89603 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.92509404D-02 EMin=-8.03397569D-03 Quartic linear search produced a step of -0.20071. Iteration 1 RMS(Cart)= 0.11207212 RMS(Int)= 0.01764453 Iteration 2 RMS(Cart)= 0.01672528 RMS(Int)= 0.00600858 Iteration 3 RMS(Cart)= 0.00021639 RMS(Int)= 0.00600428 Iteration 4 RMS(Cart)= 0.00000255 RMS(Int)= 0.00600428 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00600428 Iteration 1 RMS(Cart)= 0.00095294 RMS(Int)= 0.00098424 Iteration 2 RMS(Cart)= 0.00046178 RMS(Int)= 0.00109904 Iteration 3 RMS(Cart)= 0.00022863 RMS(Int)= 0.00122672 Iteration 4 RMS(Cart)= 0.00011662 RMS(Int)= 0.00130420 Iteration 5 RMS(Cart)= 0.00006172 RMS(Int)= 0.00134714 Iteration 6 RMS(Cart)= 0.00003399 RMS(Int)= 0.00137058 Iteration 7 RMS(Cart)= 0.00001942 RMS(Int)= 0.00138346 Iteration 8 RMS(Cart)= 0.00001142 RMS(Int)= 0.00139063 Iteration 9 RMS(Cart)= 0.00000686 RMS(Int)= 0.00139468 Iteration 10 RMS(Cart)= 0.00000417 RMS(Int)= 0.00139700 Iteration 11 RMS(Cart)= 0.00000256 RMS(Int)= 0.00139835 Iteration 12 RMS(Cart)= 0.00000157 RMS(Int)= 0.00139914 Iteration 13 RMS(Cart)= 0.00000097 RMS(Int)= 0.00139961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70480 0.01246 -0.00378 0.07338 0.07001 2.77481 R2 2.56062 0.00247 0.00756 -0.03376 -0.02813 2.53249 R3 2.05873 -0.00167 0.00034 -0.01876 -0.01842 2.04032 R4 2.60345 -0.02137 0.00573 -0.25276 -0.24473 2.35872 R5 2.05656 -0.00014 0.00073 -0.00894 -0.00821 2.04835 R6 4.25065 0.01226 0.00000 0.00000 0.00000 4.25065 R7 2.04737 -0.00631 -0.00080 -0.02334 -0.02512 2.02226 R8 4.35462 0.00607 -0.02196 -0.03689 -0.05354 4.30108 R9 2.02868 0.00777 -0.00482 0.10420 0.09937 2.12805 R10 2.57067 -0.00772 -0.00226 0.13132 0.12847 2.69914 R11 5.15373 0.00345 -0.05931 -0.04859 -0.10314 5.05060 R12 2.02483 0.00639 -0.00322 0.08128 0.07807 2.10290 R13 2.06247 -0.00691 0.00584 -0.13112 -0.12624 1.93623 R14 4.15739 0.01137 0.00000 0.00000 0.00000 4.15739 R15 2.02691 0.00573 -0.00345 0.08941 0.08596 2.11287 R16 2.06347 -0.00613 -0.00301 -0.06402 -0.06511 1.99836 R17 4.87858 0.00519 -0.00426 0.15376 0.15354 5.03212 R18 2.03326 0.00534 -0.00735 0.12216 0.11481 2.14807 R19 4.38375 0.00332 0.01388 -0.04270 -0.01676 4.36699 R20 2.05560 -0.00356 0.00021 -0.11607 -0.11182 1.94377 A1 2.04553 0.00286 0.00156 0.16093 0.15326 2.19879 A2 2.07950 -0.00186 0.00497 -0.11430 -0.10632 1.97318 A3 2.14041 -0.00122 -0.00396 -0.05626 -0.05427 2.08614 A4 2.09849 -0.00281 -0.00524 0.04243 0.03309 2.13158 A5 2.06344 0.00093 0.00596 -0.06515 -0.05764 2.00580 A6 2.10868 0.00153 0.00129 0.01113 0.01323 2.12190 A7 2.22036 -0.00466 -0.00487 -0.06954 -0.07117 2.14919 A8 2.03213 0.00359 0.00284 0.09126 0.09191 2.12404 A9 2.07971 0.00494 0.00820 0.12369 0.13019 2.20990 A10 1.47282 0.00022 -0.03700 0.01525 -0.01936 1.45345 A11 1.96569 -0.00053 -0.00527 -0.06224 -0.06940 1.89629 A12 1.32991 -0.00252 0.04312 -0.08902 -0.04999 1.27993 A13 2.28584 -0.00005 -0.00023 0.01559 0.00603 2.29186 A14 2.09664 0.00012 0.01193 -0.07648 -0.06433 2.03231 A15 2.19857 0.00013 -0.01048 0.09821 0.08625 2.28483 A16 1.52485 -0.00179 0.01743 -0.07831 -0.05866 1.46620 A17 1.11254 0.00009 -0.01831 0.01277 -0.00302 1.10951 A18 1.94080 0.00048 -0.00562 0.00696 0.00011 1.94091 A19 1.87387 -0.00010 0.00025 0.06514 0.05928 1.93315 A20 2.13566 -0.00252 -0.00268 -0.10013 -0.10159 2.03407 A21 2.20600 -0.00112 -0.00236 -0.04915 -0.04404 2.16196 A22 2.30363 -0.00101 0.00076 0.02519 0.00110 2.30473 A23 1.58886 0.00190 0.00850 -0.04232 -0.03593 1.55293 A24 1.91395 0.00400 0.00041 0.15199 0.14637 2.06032 A25 1.37066 0.00016 -0.00198 -0.06728 -0.05920 1.31145 A26 1.17566 0.00182 0.01667 0.12089 0.13394 1.30960 A27 1.64637 0.00141 0.01173 0.03155 0.03424 1.68060 A28 2.20167 -0.00459 -0.02464 -0.10335 -0.13134 2.07033 A29 2.13127 -0.00061 0.00893 0.02373 0.00591 2.13718 A30 2.20261 -0.00304 0.00305 -0.09089 -0.08956 2.11306 A31 1.62250 -0.00314 -0.02197 -0.20051 -0.23198 1.39052 A32 1.34903 -0.00242 -0.02137 -0.22159 -0.24926 1.09977 A33 1.83916 0.00861 0.02417 0.20566 0.23593 2.07509 A34 1.39599 0.00317 0.00895 0.23230 0.24987 1.64586 A35 0.92595 0.00379 0.02686 0.01970 0.04509 0.97104 A36 1.28010 0.00405 0.00893 0.02855 0.03701 1.31710 D1 -0.05859 0.00115 -0.00052 0.02937 0.03149 -0.02710 D2 2.91467 -0.00101 0.01802 -0.04666 -0.03009 2.88458 D3 -3.00429 0.00251 -0.01874 0.08783 0.07740 -2.92689 D4 -0.03103 0.00034 -0.00020 0.01180 0.01582 -0.01521 D5 -1.16636 0.00168 0.00985 0.10788 0.12720 -1.03916 D6 0.52421 -0.00195 -0.01250 -0.13607 -0.13843 0.38578 D7 -1.18388 0.00541 0.02781 0.23934 0.26773 -0.91615 D8 -2.96103 0.00369 0.00288 -0.05126 -0.03443 -2.99546 D9 1.77197 0.00022 0.02935 0.04144 0.07447 1.84644 D10 -2.82065 -0.00341 0.00699 -0.20250 -0.19116 -3.01181 D11 1.75445 0.00395 0.04731 0.17290 0.21500 1.96945 D12 -0.02270 0.00223 0.02238 -0.11769 -0.08716 -0.10986 D13 3.08828 -0.00357 -0.04150 -0.06435 -0.11317 2.97511 D14 1.27473 -0.00387 0.01018 -0.12023 -0.11162 1.16311 D15 -0.26835 -0.00507 -0.05259 -0.11891 -0.17835 -0.44670 D16 0.11944 -0.00127 -0.06073 0.02097 -0.04089 0.07855 D17 -1.69412 -0.00158 -0.00904 -0.03491 -0.03933 -1.73345 D18 3.04599 -0.00278 -0.07181 -0.03359 -0.10607 2.93992 D19 -1.74080 -0.00443 0.02575 -0.11329 -0.08460 -1.82540 D20 0.33867 -0.00105 0.00156 -0.00443 -0.00502 0.33364 D21 1.60407 -0.00362 0.03443 -0.08137 -0.05140 1.55267 D22 -0.12445 -0.00169 -0.01844 -0.00028 -0.01866 -0.14311 D23 -2.37660 0.00256 0.00473 0.04593 0.05109 -2.32551 D24 1.89991 0.00263 0.01335 0.09651 0.10646 2.00637 D25 0.16516 -0.00338 0.04527 -0.09564 -0.04177 0.12339 D26 1.95837 -0.00220 0.05498 -0.14897 -0.09537 1.86299 D27 -1.45982 0.00019 0.03591 -0.11362 -0.07109 -1.53091 D28 0.13104 0.00120 0.06040 0.04696 0.09658 0.22761 D29 -1.85414 -0.00043 -0.00384 0.11580 0.12097 -1.73317 D30 -0.06093 0.00074 0.00588 0.06246 0.06736 0.00644 D31 2.80407 0.00313 -0.01320 0.09782 0.09165 2.89572 D32 -1.88826 0.00415 0.01129 0.25840 0.25932 -1.62894 D33 1.64206 -0.00319 0.01100 0.01222 0.02965 1.67172 D34 -2.84791 -0.00201 0.02071 -0.04112 -0.02395 -2.87186 D35 0.01709 0.00038 0.00163 -0.00576 0.00033 0.01742 D36 1.60794 0.00140 0.02613 0.15482 0.16800 1.77594 D37 -0.22415 0.00238 -0.02785 0.18475 0.15867 -0.06548 D38 2.02249 0.00060 0.01192 -0.00200 0.01088 2.03337 D39 -2.24947 0.00214 -0.00072 0.04679 0.04658 -2.20289 D40 -1.83732 -0.00032 0.01300 -0.00171 0.01977 -1.81756 D41 0.31025 -0.00036 0.00651 0.01317 0.01916 0.32941 D42 1.63223 -0.00281 0.02274 -0.08088 -0.05555 1.57667 D43 0.97811 -0.00478 -0.03227 -0.18764 -0.22067 0.75744 D44 -1.23151 0.00011 -0.00544 -0.06044 -0.07087 -1.30238 D45 -1.19507 -0.00280 -0.03291 -0.07893 -0.10895 -1.30402 D46 2.87850 0.00209 -0.00608 0.04827 0.04085 2.91935 Item Value Threshold Converged? Maximum Force 0.021736 0.000450 NO RMS Force 0.003796 0.000300 NO Maximum Displacement 0.479638 0.001800 NO RMS Displacement 0.117358 0.001200 NO Predicted change in Energy=-3.050921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684314 1.542451 0.368525 2 6 0 -0.783979 1.547514 0.354850 3 6 0 -1.447078 0.585973 -0.085255 4 6 0 -0.726461 -0.901935 1.439999 5 6 0 0.698355 -0.966053 1.363182 6 6 0 1.472080 0.539183 -0.042378 7 1 0 1.104358 2.339188 0.963925 8 1 0 -1.243615 2.329886 0.947775 9 1 0 -2.507954 0.505481 0.029831 10 1 0 -1.151597 -0.350000 2.307736 11 1 0 1.266161 -0.462202 2.184061 12 1 0 1.048043 -0.222204 -0.772166 13 1 0 1.225153 -1.625997 0.726600 14 1 0 -1.449599 -1.439722 0.952474 15 1 0 -1.109481 -0.168905 -0.849669 16 1 0 2.487947 0.562373 0.117299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468365 0.000000 3 C 2.379831 1.248181 0.000000 4 C 3.018835 2.679675 2.249347 0.000000 5 C 2.698542 3.087405 3.018218 1.428325 0.000000 6 C 1.340136 2.502864 2.919848 3.017921 2.199996 7 H 1.079689 2.136244 3.268695 3.752789 3.353932 8 H 2.161596 1.083942 2.037101 3.309743 3.847990 9 H 3.373514 2.040481 1.070132 2.672660 3.771426 10 H 3.272993 2.747630 2.586458 1.112808 2.166571 11 H 2.766469 3.404122 3.689192 2.171989 1.118085 12 H 2.132483 2.785386 2.711204 2.916260 2.288078 13 H 3.234160 3.774386 3.562688 2.200455 1.057487 14 H 3.713211 3.118299 2.276034 1.024609 2.237577 15 H 2.762325 2.122008 1.126118 2.434465 2.966551 16 H 2.068032 3.425264 3.940305 3.771757 2.662883 6 7 8 9 10 6 C 0.000000 7 H 2.094727 0.000000 8 H 3.400297 2.348048 0.000000 9 H 3.980832 4.157381 2.402005 0.000000 10 H 3.632818 3.758576 3.006618 2.785750 0.000000 11 H 2.449941 3.059852 3.952611 4.452085 2.423518 12 H 1.136710 3.094821 3.837064 3.717236 3.786892 13 H 2.310911 3.974117 4.668271 4.354857 3.126836 14 H 3.666334 4.561029 3.775235 2.399000 1.764380 15 H 2.795992 3.805357 3.081032 1.784389 3.162875 16 H 1.028601 2.405860 4.211692 4.996990 4.344735 11 12 13 14 15 11 H 0.000000 12 H 2.973963 0.000000 13 H 1.865555 2.061142 0.000000 14 H 3.138105 3.270313 2.690728 0.000000 15 H 3.864353 2.159573 3.171476 2.231227 0.000000 16 H 2.610368 1.865485 2.599012 4.495572 3.796220 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459670 1.296617 -0.320415 2 6 0 1.408005 0.175893 -0.293284 3 6 0 1.301094 -0.764648 0.520292 4 6 0 -0.686122 -1.495146 -0.239253 5 6 0 -1.619039 -0.416571 -0.158903 6 6 0 -0.614980 1.437943 0.467696 7 1 0 0.557619 1.912135 -1.202045 8 1 0 2.060140 0.108338 -1.156467 9 1 0 1.887670 -1.657819 0.462350 10 1 0 -0.304665 -1.745822 -1.254138 11 1 0 -1.892227 0.080576 -1.122400 12 1 0 -0.642850 0.877279 1.456124 13 1 0 -2.214737 -0.214672 0.691191 14 1 0 -0.443377 -2.224256 0.438462 15 1 0 0.800978 -0.727049 1.528564 16 1 0 -1.300317 2.186762 0.301556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2026736 3.8805519 2.4058954 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7934951161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969707 0.003777 0.009567 -0.244055 Ang= 28.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.139757880871 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011985849 0.017122469 0.010066502 2 6 0.099553946 0.110949846 0.054166173 3 6 -0.086850252 -0.118279125 -0.087402821 4 6 0.091040208 0.003057881 0.038491862 5 6 -0.084452512 -0.001699499 0.035835185 6 6 -0.031080226 -0.004322769 -0.037202465 7 1 0.004344746 0.008242704 0.001789415 8 1 -0.000709269 0.009965306 0.003628843 9 1 -0.012973418 -0.002756809 0.000523789 10 1 0.005389639 -0.004038061 -0.012049757 11 1 -0.006738042 -0.009351436 -0.015405574 12 1 0.014201418 0.013204559 0.011362118 13 1 0.001974556 -0.006522074 -0.002502654 14 1 -0.007867382 -0.018684516 -0.014890195 15 1 -0.000803621 0.009005623 0.012420423 16 1 0.026956057 -0.005894099 0.001169156 ------------------------------------------------------------------- Cartesian Forces: Max 0.118279125 RMS 0.040456166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.155162420 RMS 0.018813607 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 DE= 2.26D-02 DEPred=-3.05D-02 R=-7.40D-01 Trust test=-7.40D-01 RLast= 1.08D+00 DXMaxT set to 1.01D+00 ITU= -1 1 0 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71022. Iteration 1 RMS(Cart)= 0.08090736 RMS(Int)= 0.00699179 Iteration 2 RMS(Cart)= 0.00707675 RMS(Int)= 0.00126672 Iteration 3 RMS(Cart)= 0.00003184 RMS(Int)= 0.00126623 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00126623 Iteration 1 RMS(Cart)= 0.00020171 RMS(Int)= 0.00020132 Iteration 2 RMS(Cart)= 0.00009709 RMS(Int)= 0.00022453 Iteration 3 RMS(Cart)= 0.00004843 RMS(Int)= 0.00025085 Iteration 4 RMS(Cart)= 0.00002532 RMS(Int)= 0.00026736 Iteration 5 RMS(Cart)= 0.00001394 RMS(Int)= 0.00027692 Iteration 6 RMS(Cart)= 0.00000804 RMS(Int)= 0.00028242 Iteration 7 RMS(Cart)= 0.00000480 RMS(Int)= 0.00028561 Iteration 8 RMS(Cart)= 0.00000293 RMS(Int)= 0.00028750 Iteration 9 RMS(Cart)= 0.00000181 RMS(Int)= 0.00028862 Iteration 10 RMS(Cart)= 0.00000113 RMS(Int)= 0.00028930 Iteration 11 RMS(Cart)= 0.00000071 RMS(Int)= 0.00028971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77481 -0.01777 -0.04972 0.00000 -0.04973 2.72508 R2 2.53249 0.01803 0.01998 0.00000 0.02041 2.55290 R3 2.04032 0.00876 0.01308 0.00000 0.01308 2.05340 R4 2.35872 0.15516 0.17381 0.00000 0.17346 2.53218 R5 2.04835 0.00948 0.00583 0.00000 0.00583 2.05418 R6 4.25065 0.00949 0.00000 0.00000 -0.00001 4.25064 R7 2.02226 0.00260 0.01784 0.00000 0.01786 2.04012 R8 4.30108 0.00191 0.03802 0.00000 0.03715 4.33823 R9 2.12805 -0.01471 -0.07058 0.00000 -0.07058 2.05748 R10 2.69914 -0.06973 -0.09124 0.00000 -0.09125 2.60789 R11 5.05060 0.01416 0.07325 0.00000 0.07256 5.12316 R12 2.10290 -0.01346 -0.05544 0.00000 -0.05544 2.04746 R13 1.93623 0.02262 0.08965 0.00000 0.08981 2.02605 R14 4.15739 0.01482 0.00000 0.00000 0.00001 4.15740 R15 2.11287 -0.01895 -0.06105 0.00000 -0.06105 2.05182 R16 1.99836 0.00037 0.04624 0.00000 0.04575 2.04411 R17 5.03212 0.01471 -0.10905 0.00000 -0.10999 4.92213 R18 2.14807 -0.02144 -0.08154 0.00000 -0.08154 2.06653 R19 4.36699 0.01045 0.01190 0.00000 0.00948 4.37647 R20 1.94377 0.01437 0.07942 0.00000 0.07886 2.02264 A1 2.19879 -0.01041 -0.10885 0.00000 -0.10715 2.09164 A2 1.97318 0.00451 0.07551 0.00000 0.07508 2.04827 A3 2.08614 0.00524 0.03854 0.00000 0.03752 2.12366 A4 2.13158 -0.01613 -0.02350 0.00000 -0.02281 2.10877 A5 2.00580 0.00318 0.04094 0.00000 0.04082 2.04662 A6 2.12190 0.01189 -0.00939 0.00000 -0.00943 2.11248 A7 2.14919 0.00296 0.05055 0.00000 0.05027 2.19946 A8 2.12404 -0.00358 -0.06528 0.00000 -0.06484 2.05920 A9 2.20990 -0.00334 -0.09246 0.00000 -0.09200 2.11790 A10 1.45345 -0.00028 0.01375 0.00000 0.01327 1.46673 A11 1.89629 0.00218 0.04929 0.00000 0.04928 1.94557 A12 1.27993 -0.00239 0.03550 0.00000 0.03679 1.31672 A13 2.29186 0.00611 -0.00428 0.00000 -0.00195 2.28991 A14 2.03231 0.00048 0.04569 0.00000 0.04587 2.07818 A15 2.28483 -0.00264 -0.06126 0.00000 -0.06114 2.22368 A16 1.46620 0.00039 0.04166 0.00000 0.04135 1.50755 A17 1.10951 -0.00491 0.00215 0.00000 0.00172 1.11123 A18 1.94091 0.00190 -0.00008 0.00000 0.00023 1.94115 A19 1.93315 0.01322 -0.04210 0.00000 -0.04071 1.89244 A20 2.03407 0.00905 0.07215 0.00000 0.07205 2.10611 A21 2.16196 -0.00785 0.03128 0.00000 0.02980 2.19176 A22 2.30473 0.01741 -0.00078 0.00000 0.00458 2.30931 A23 1.55293 -0.01011 0.02552 0.00000 0.02586 1.57879 A24 2.06032 -0.00193 -0.10396 0.00000 -0.10279 1.95753 A25 1.31145 -0.00738 0.04205 0.00000 0.04002 1.35147 A26 1.30960 -0.00666 -0.09513 0.00000 -0.09459 1.21501 A27 1.68060 0.00787 -0.02432 0.00000 -0.02248 1.65812 A28 2.07033 0.01218 0.09328 0.00000 0.09405 2.16437 A29 2.13718 0.00815 -0.00420 0.00000 0.00146 2.13864 A30 2.11306 -0.00125 0.06360 0.00000 0.06438 2.17744 A31 1.39052 -0.00420 0.16476 0.00000 0.16686 1.55738 A32 1.09977 -0.00266 0.17703 0.00000 0.17853 1.27831 A33 2.07509 -0.01037 -0.16756 0.00000 -0.16923 1.90586 A34 1.64586 -0.00919 -0.17747 0.00000 -0.17965 1.46622 A35 0.97104 -0.00153 -0.03202 0.00000 -0.03176 0.93928 A36 1.31710 0.00169 -0.02628 0.00000 -0.02626 1.29084 D1 -0.02710 0.00197 -0.02237 0.00000 -0.02282 -0.04992 D2 2.88458 -0.00124 0.02137 0.00000 0.02180 2.90638 D3 -2.92689 0.00408 -0.05497 0.00000 -0.05669 -2.98358 D4 -0.01521 0.00087 -0.01123 0.00000 -0.01207 -0.02728 D5 -1.03916 0.00639 -0.09034 0.00000 -0.09262 -1.13178 D6 0.38578 0.00620 0.09832 0.00000 0.09607 0.48185 D7 -0.91615 0.00013 -0.19015 0.00000 -0.19065 -1.10680 D8 -2.99546 0.00747 0.02445 0.00000 0.02158 -2.97387 D9 1.84644 0.00388 -0.05289 0.00000 -0.05378 1.79266 D10 -3.01181 0.00369 0.13577 0.00000 0.13492 -2.87689 D11 1.96945 -0.00238 -0.15270 0.00000 -0.15180 1.81764 D12 -0.10986 0.00496 0.06190 0.00000 0.06043 -0.04943 D13 2.97511 -0.00954 0.08038 0.00000 0.08185 3.05696 D14 1.16311 -0.00854 0.07927 0.00000 0.07978 1.24289 D15 -0.44670 -0.00027 0.12667 0.00000 0.12842 -0.31828 D16 0.07855 -0.00465 0.02904 0.00000 0.02913 0.10768 D17 -1.73345 -0.00365 0.02794 0.00000 0.02706 -1.70639 D18 2.93992 0.00462 0.07533 0.00000 0.07570 3.01562 D19 -1.82540 0.00796 0.06008 0.00000 0.05999 -1.76540 D20 0.33364 0.00423 0.00357 0.00000 0.00385 0.33750 D21 1.55267 0.00098 0.03651 0.00000 0.03763 1.59030 D22 -0.14311 0.00431 0.01325 0.00000 0.01337 -0.12975 D23 -2.32551 0.00196 -0.03629 0.00000 -0.03621 -2.36172 D24 2.00637 -0.00108 -0.07561 0.00000 -0.07529 1.93108 D25 0.12339 0.00985 0.02967 0.00000 0.02785 0.15123 D26 1.86299 0.00939 0.06774 0.00000 0.06797 1.93096 D27 -1.53091 0.00591 0.05049 0.00000 0.04899 -1.48192 D28 0.22761 0.00195 -0.06859 0.00000 -0.06661 0.16101 D29 -1.73317 0.00399 -0.08591 0.00000 -0.08769 -1.82086 D30 0.00644 0.00353 -0.04784 0.00000 -0.04756 -0.04113 D31 2.89572 0.00005 -0.06509 0.00000 -0.06654 2.82918 D32 -1.62894 -0.00391 -0.18417 0.00000 -0.18214 -1.81108 D33 1.67172 0.00500 -0.02106 0.00000 -0.02237 1.64935 D34 -2.87186 0.00455 0.01701 0.00000 0.01775 -2.85411 D35 0.01742 0.00107 -0.00024 0.00000 -0.00123 0.01620 D36 1.77594 -0.00289 -0.11932 0.00000 -0.11682 1.65912 D37 -0.06548 -0.00266 -0.11269 0.00000 -0.11314 -0.17861 D38 2.03337 0.00077 -0.00773 0.00000 -0.00808 2.02529 D39 -2.20289 0.00460 -0.03308 0.00000 -0.03307 -2.23596 D40 -1.81756 -0.00374 -0.01404 0.00000 -0.01578 -1.83334 D41 0.32941 0.00093 -0.01361 0.00000 -0.01343 0.31598 D42 1.57667 -0.00264 0.03946 0.00000 0.03898 1.61566 D43 0.75744 0.02032 0.15672 0.00000 0.15728 0.91472 D44 -1.30238 0.00922 0.05033 0.00000 0.05150 -1.25088 D45 -1.30402 0.01234 0.07738 0.00000 0.07707 -1.22695 D46 2.91935 0.00124 -0.02901 0.00000 -0.02871 2.89064 Item Value Threshold Converged? Maximum Force 0.154547 0.000450 NO RMS Force 0.018846 0.000300 NO Maximum Displacement 0.338698 0.001800 NO RMS Displacement 0.082636 0.001200 NO Predicted change in Energy=-5.469096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684779 1.576469 0.421469 2 6 0 -0.757226 1.565460 0.424655 3 6 0 -1.437321 0.551105 -0.126779 4 6 0 -0.712133 -0.852801 1.474057 5 6 0 0.665673 -0.910376 1.420807 6 6 0 1.363920 0.527165 -0.091126 7 1 0 1.179580 2.343106 1.011524 8 1 0 -1.259497 2.308999 1.038255 9 1 0 -2.508778 0.420304 -0.107430 10 1 0 -1.186058 -0.343775 2.304834 11 1 0 1.270175 -0.420666 2.178220 12 1 0 0.974793 -0.129715 -0.874046 13 1 0 1.244031 -1.598846 0.819491 14 1 0 -1.410729 -1.475647 0.951080 15 1 0 -0.965501 -0.128892 -0.834175 16 1 0 2.420939 0.383142 -0.004048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442051 0.000000 3 C 2.419764 1.339972 0.000000 4 C 2.993436 2.636526 2.249339 0.000000 5 C 2.680194 3.024356 2.992246 1.380037 0.000000 6 C 1.350935 2.417302 2.801570 2.943485 2.200003 7 H 1.086611 2.168033 3.369743 3.742504 3.319150 8 H 2.167311 1.087028 2.116392 3.238288 3.770544 9 H 3.437334 2.159267 1.079585 2.711058 3.766081 10 H 3.276344 2.713696 2.603206 1.083468 2.128720 11 H 2.723493 3.336173 3.686177 2.147588 1.085778 12 H 2.161835 2.749571 2.615382 2.980296 2.443632 13 H 3.248663 3.764806 3.564739 2.193540 1.081698 14 H 3.739927 3.154762 2.295694 1.072137 2.202640 15 H 2.684832 2.121052 1.088770 2.432319 2.890743 16 H 2.149266 3.417952 3.863864 3.678110 2.604680 6 7 8 9 10 6 C 0.000000 7 H 2.132477 0.000000 8 H 3.366415 2.439462 0.000000 9 H 3.874207 4.307344 2.537807 0.000000 10 H 3.605765 3.806339 2.940548 2.855245 0.000000 11 H 2.461118 3.001304 3.892279 4.495767 2.460696 12 H 1.093561 3.116433 3.820507 3.609085 3.849724 13 H 2.315927 3.947153 4.646155 4.361162 3.112359 14 H 3.577168 4.614783 3.788669 2.433267 1.778837 15 H 2.531548 3.757493 3.087999 1.792060 3.154076 16 H 1.070333 2.532551 4.282631 4.930941 4.343934 11 12 13 14 15 11 H 0.000000 12 H 3.080298 0.000000 13 H 1.798593 2.258075 0.000000 14 H 3.131470 3.291404 2.660873 0.000000 15 H 3.762700 1.940704 3.126885 2.280157 0.000000 16 H 2.594737 1.763875 2.447775 4.364521 3.524098 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895835 1.049220 -0.379808 2 6 0 1.340070 -0.322664 -0.369783 3 6 0 0.916527 -1.174634 0.573765 4 6 0 -1.173482 -1.110195 -0.255233 5 6 0 -1.635319 0.188626 -0.189869 6 6 0 -0.002463 1.471659 0.536506 7 1 0 1.150311 1.650147 -1.248631 8 1 0 1.879656 -0.677729 -1.244086 9 1 0 1.134866 -2.230915 0.619611 10 1 0 -0.932958 -1.535370 -1.222329 11 1 0 -1.721186 0.791825 -1.088585 12 1 0 -0.116757 1.029441 1.530113 13 1 0 -2.156966 0.629630 0.648862 14 1 0 -1.268615 -1.873630 0.491489 15 1 0 0.479616 -0.817186 1.504765 16 1 0 -0.494973 2.421711 0.515326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2731476 3.8584741 2.5047921 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0696625657 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998267 0.002450 0.002997 -0.058721 Ang= 6.75 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982396 -0.001569 -0.006298 0.186696 Ang= -21.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113097697807 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538984 0.001751928 0.002691987 2 6 0.001650246 0.015332542 0.005511666 3 6 -0.012883544 -0.002996887 -0.019990028 4 6 0.036353538 -0.017726421 0.018458294 5 6 -0.033585365 -0.014195367 0.012387625 6 6 0.009913573 0.008227108 -0.020351960 7 1 0.000818588 0.001380226 -0.000102544 8 1 -0.000422356 0.003747438 -0.000689038 9 1 -0.000115024 0.002785204 0.003262247 10 1 -0.000650683 0.004589832 -0.002701069 11 1 -0.002011144 0.000458116 -0.001232165 12 1 -0.003337673 0.000949845 0.005029552 13 1 -0.005637575 -0.001486636 -0.000216216 14 1 0.004130506 -0.004922473 -0.003803052 15 1 -0.001405311 -0.001389305 -0.000959917 16 1 0.006643241 0.003494850 0.002704620 ------------------------------------------------------------------- Cartesian Forces: Max 0.036353538 RMS 0.010367072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029450975 RMS 0.004476482 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 ITU= 0 -1 1 0 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00408 0.00445 0.00651 0.00707 Eigenvalues --- 0.01157 0.01316 0.01434 0.01571 0.01653 Eigenvalues --- 0.01776 0.01972 0.02622 0.02934 0.03145 Eigenvalues --- 0.03183 0.03871 0.04282 0.04876 0.05475 Eigenvalues --- 0.06386 0.07008 0.07778 0.10167 0.10537 Eigenvalues --- 0.10612 0.17303 0.18698 0.19286 0.20805 Eigenvalues --- 0.23147 0.23959 0.24264 0.25387 0.26335 Eigenvalues --- 0.27577 0.41167 0.60444 0.73345 1.01865 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.56774909D-03 EMin= 1.13703760D-03 Quartic linear search produced a step of -0.01219. Iteration 1 RMS(Cart)= 0.05071798 RMS(Int)= 0.00207637 Iteration 2 RMS(Cart)= 0.00159285 RMS(Int)= 0.00126020 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00126020 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126020 Iteration 1 RMS(Cart)= 0.00018095 RMS(Int)= 0.00021849 Iteration 2 RMS(Cart)= 0.00010053 RMS(Int)= 0.00024321 Iteration 3 RMS(Cart)= 0.00005788 RMS(Int)= 0.00027612 Iteration 4 RMS(Cart)= 0.00003421 RMS(Int)= 0.00029998 Iteration 5 RMS(Cart)= 0.00002057 RMS(Int)= 0.00031548 Iteration 6 RMS(Cart)= 0.00001251 RMS(Int)= 0.00032523 Iteration 7 RMS(Cart)= 0.00000765 RMS(Int)= 0.00033128 Iteration 8 RMS(Cart)= 0.00000470 RMS(Int)= 0.00033502 Iteration 9 RMS(Cart)= 0.00000289 RMS(Int)= 0.00033732 Iteration 10 RMS(Cart)= 0.00000178 RMS(Int)= 0.00033874 Iteration 11 RMS(Cart)= 0.00000110 RMS(Int)= 0.00033962 Iteration 12 RMS(Cart)= 0.00000068 RMS(Int)= 0.00034016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72508 0.00268 -0.00025 -0.00253 -0.00256 2.72252 R2 2.55290 0.00576 0.00009 0.01305 0.01388 2.56678 R3 2.05340 0.00129 0.00007 0.00352 0.00359 2.05699 R4 2.53218 0.01679 0.00087 0.05048 0.05084 2.58302 R5 2.05418 0.00237 0.00003 -0.00035 -0.00033 2.05386 R6 4.25064 0.01145 0.00000 0.00000 0.00000 4.25064 R7 2.04012 -0.00410 0.00009 -0.02612 -0.02626 2.01386 R8 4.33823 0.00562 0.00020 0.10746 0.10946 4.44769 R9 2.05748 0.00088 -0.00035 -0.00480 -0.00516 2.05232 R10 2.60789 -0.02945 -0.00045 -0.01195 -0.01258 2.59531 R11 5.12316 0.00615 0.00037 0.02444 0.02670 5.14986 R12 2.04746 0.00037 -0.00028 -0.00194 -0.00222 2.04524 R13 2.02605 0.00072 0.00044 0.00278 0.00411 2.03016 R14 4.15740 0.01148 0.00000 0.00000 0.00000 4.15740 R15 2.05182 -0.00177 -0.00030 -0.00752 -0.00782 2.04400 R16 2.04411 -0.00437 0.00024 -0.01311 -0.01322 2.03090 R17 4.92213 0.00724 -0.00053 0.06125 0.06096 4.98310 R18 2.06653 -0.00298 -0.00041 -0.01335 -0.01375 2.05278 R19 4.37647 0.00549 0.00009 0.06958 0.07018 4.44665 R20 2.02264 0.00173 0.00040 0.00618 0.00680 2.02943 A1 2.09164 -0.00185 -0.00056 0.01925 0.01800 2.10964 A2 2.04827 0.00046 0.00038 -0.00087 -0.00046 2.04781 A3 2.12366 0.00110 0.00020 -0.01118 -0.01112 2.11255 A4 2.10877 -0.00580 -0.00013 -0.00442 -0.00635 2.10242 A5 2.04662 0.00133 0.00021 0.00671 0.00740 2.05401 A6 2.11248 0.00403 -0.00005 -0.00244 -0.00142 2.11106 A7 2.19946 -0.00320 0.00025 -0.05228 -0.05430 2.14516 A8 2.05920 0.00198 -0.00033 0.06390 0.06079 2.11999 A9 2.11790 0.00243 -0.00047 0.01871 0.01822 2.13613 A10 1.46673 0.00016 0.00007 0.06690 0.06965 1.53637 A11 1.94557 0.00093 0.00025 0.01874 0.01909 1.96466 A12 1.31672 -0.00250 0.00016 -0.06318 -0.06243 1.25429 A13 2.28991 0.00122 -0.00005 0.00903 0.00731 2.29722 A14 2.07818 0.00053 0.00022 0.02727 0.02755 2.10573 A15 2.22368 -0.00144 -0.00031 -0.05362 -0.05428 2.16941 A16 1.50755 -0.00130 0.00021 -0.07919 -0.07840 1.42915 A17 1.11123 -0.00083 0.00002 0.09548 0.09673 1.20796 A18 1.94115 0.00132 0.00000 0.02094 0.02158 1.96272 A19 1.89244 0.00239 -0.00023 0.00596 0.00427 1.89671 A20 2.10611 0.00073 0.00036 -0.01559 -0.01561 2.09050 A21 2.19176 -0.00262 0.00017 -0.01984 -0.01931 2.17245 A22 2.30931 0.00231 -0.00007 -0.00100 -0.00277 2.30654 A23 1.57879 -0.00136 0.00012 -0.04173 -0.04130 1.53748 A24 1.95753 0.00206 -0.00053 0.03621 0.03582 1.99336 A25 1.35147 -0.00161 0.00023 -0.03153 -0.03071 1.32076 A26 1.21501 -0.00029 -0.00048 0.04946 0.04904 1.26405 A27 1.65812 0.00284 -0.00014 0.04203 0.04295 1.70107 A28 2.16437 -0.00031 0.00045 -0.02949 -0.02868 2.13569 A29 2.13864 0.00093 -0.00009 0.03255 0.03307 2.17170 A30 2.17744 -0.00247 0.00031 -0.02427 -0.02498 2.15246 A31 1.55738 -0.00373 0.00079 -0.06429 -0.06381 1.49357 A32 1.27831 -0.00261 0.00086 -0.05034 -0.04923 1.22908 A33 1.90586 0.00364 -0.00081 0.04853 0.04808 1.95394 A34 1.46622 0.00008 -0.00086 0.04777 0.04653 1.51274 A35 0.93928 0.00243 -0.00016 -0.01440 -0.01581 0.92346 A36 1.29084 0.00318 -0.00013 -0.04834 -0.04909 1.24175 D1 -0.04992 0.00136 -0.00011 0.04295 0.04260 -0.00732 D2 2.90638 -0.00079 0.00010 0.04186 0.04029 2.94667 D3 -2.98358 0.00274 -0.00025 0.00673 0.00674 -2.97684 D4 -0.02728 0.00059 -0.00005 0.00564 0.00443 -0.02285 D5 -1.13178 0.00282 -0.00042 0.01964 0.01973 -1.11205 D6 0.48185 0.00019 0.00052 -0.03317 -0.03219 0.44966 D7 -1.10680 0.00334 -0.00094 0.03264 0.03224 -1.07456 D8 -2.97387 0.00453 0.00016 -0.04770 -0.04677 -3.02064 D9 1.79266 0.00128 -0.00025 0.05893 0.05840 1.85106 D10 -2.87689 -0.00135 0.00069 0.00612 0.00649 -2.87041 D11 1.81764 0.00179 -0.00077 0.07193 0.07091 1.88856 D12 -0.04943 0.00299 0.00033 -0.00840 -0.00810 -0.05753 D13 3.05696 -0.00464 0.00038 -0.00979 -0.01367 3.04329 D14 1.24289 -0.00429 0.00039 -0.12401 -0.12582 1.11708 D15 -0.31828 -0.00356 0.00061 -0.09136 -0.09153 -0.40981 D16 0.10768 -0.00206 0.00014 -0.00962 -0.01219 0.09548 D17 -1.70639 -0.00172 0.00015 -0.12384 -0.12434 -1.83073 D18 3.01562 -0.00099 0.00037 -0.09118 -0.09006 2.92557 D19 -1.76540 -0.00136 0.00030 -0.08296 -0.07972 -1.84512 D20 0.33750 0.00031 0.00001 0.03472 0.03150 0.36899 D21 1.59030 -0.00258 0.00017 -0.00931 -0.00975 1.58055 D22 -0.12975 -0.00050 0.00006 0.10110 0.10368 -0.02607 D23 -2.36172 0.00258 -0.00018 0.10454 0.10086 -2.26086 D24 1.93108 0.00107 -0.00038 0.09231 0.09214 2.02322 D25 0.15123 0.00072 0.00017 -0.05824 -0.05790 0.09334 D26 1.93096 0.00098 0.00033 -0.11374 -0.11336 1.81760 D27 -1.48192 0.00209 0.00027 -0.10462 -0.10375 -1.58567 D28 0.16101 0.00091 -0.00037 -0.04725 -0.04805 0.11296 D29 -1.82086 0.00104 -0.00041 0.03115 0.03138 -1.78948 D30 -0.04113 0.00130 -0.00024 -0.02436 -0.02408 -0.06521 D31 2.82918 0.00241 -0.00031 -0.01523 -0.01448 2.81470 D32 -1.81108 0.00123 -0.00094 0.04213 0.04123 -1.76985 D33 1.64935 -0.00085 -0.00009 0.04758 0.04612 1.69547 D34 -2.85411 -0.00059 0.00008 -0.00792 -0.00934 -2.86345 D35 0.01620 0.00052 0.00001 0.00120 0.00026 0.01646 D36 1.65912 -0.00066 -0.00062 0.05857 0.05597 1.71509 D37 -0.17861 0.00024 -0.00055 0.10188 0.10195 -0.07667 D38 2.02529 0.00035 -0.00003 0.06402 0.06581 2.09109 D39 -2.23596 0.00288 -0.00016 0.10464 0.10038 -2.13558 D40 -1.83334 -0.00124 -0.00005 -0.05701 -0.05400 -1.88734 D41 0.31598 -0.00006 -0.00007 0.01565 0.01228 0.32826 D42 1.61566 -0.00293 0.00020 -0.04394 -0.04266 1.57300 D43 0.91472 0.00205 0.00077 -0.01493 -0.01532 0.89940 D44 -1.25088 0.00260 0.00024 0.01910 0.01925 -1.23163 D45 -1.22695 0.00127 0.00039 0.01727 0.01658 -1.21037 D46 2.89064 0.00182 -0.00015 0.05131 0.05116 2.94180 Item Value Threshold Converged? Maximum Force 0.028756 0.000450 NO RMS Force 0.003944 0.000300 NO Maximum Displacement 0.183521 0.001800 NO RMS Displacement 0.050801 0.001200 NO Predicted change in Energy=-4.158796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689574 1.596953 0.415552 2 6 0 -0.751006 1.613050 0.406927 3 6 0 -1.452871 0.550842 -0.090520 4 6 0 -0.702213 -0.901110 1.454756 5 6 0 0.669759 -0.946247 1.412074 6 6 0 1.377518 0.526940 -0.060613 7 1 0 1.194979 2.391229 0.961946 8 1 0 -1.250544 2.402195 0.962775 9 1 0 -2.515033 0.482609 -0.037109 10 1 0 -1.212709 -0.396003 2.264460 11 1 0 1.248025 -0.421827 2.160764 12 1 0 0.963613 -0.145292 -0.806803 13 1 0 1.237434 -1.647378 0.827995 14 1 0 -1.346974 -1.572762 0.918739 15 1 0 -1.026187 -0.143630 -0.808250 16 1 0 2.443281 0.425463 0.024095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440695 0.000000 3 C 2.437320 1.366878 0.000000 4 C 3.042586 2.724211 2.249339 0.000000 5 C 2.731541 3.094979 3.000770 1.373377 0.000000 6 C 1.358281 2.434921 2.830648 2.942948 2.200002 7 H 1.088510 2.168056 3.392023 3.831669 3.408404 8 H 2.170697 1.086856 2.139597 3.384454 3.886064 9 H 3.422889 2.141695 1.065691 2.725189 3.779506 10 H 3.317983 2.774868 2.549534 1.082294 2.138461 11 H 2.726373 3.348551 3.648178 2.128752 1.081639 12 H 2.145849 2.739493 2.614777 2.908760 2.377246 13 H 3.316014 3.842081 3.593548 2.170709 1.074704 14 H 3.801029 3.281239 2.353617 1.074313 2.168667 15 H 2.733341 2.153672 1.086042 2.408305 2.906935 16 H 2.145021 3.429343 3.899854 3.701448 2.636941 6 7 8 9 10 6 C 0.000000 7 H 2.134132 0.000000 8 H 3.386829 2.445548 0.000000 9 H 3.892874 4.290120 2.506693 0.000000 10 H 3.600981 3.906682 3.086377 2.786616 0.000000 11 H 2.418976 3.058310 3.956403 4.450759 2.463053 12 H 1.086283 3.100958 3.810983 3.617688 3.772518 13 H 2.353063 4.041051 4.754707 4.400712 3.103639 14 H 3.576414 4.709206 3.976370 2.550011 1.792695 15 H 2.605076 3.806925 3.109355 1.789832 3.088694 16 H 1.073930 2.510389 4.293359 4.959021 4.365811 11 12 13 14 15 11 H 0.000000 12 H 2.993963 0.000000 13 H 1.810625 2.236919 0.000000 14 H 3.098596 3.217761 2.587078 0.000000 15 H 3.750264 1.989801 3.172150 2.264469 0.000000 16 H 2.590732 1.790411 2.529228 4.377138 3.613015 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 1.054990 0.938078 -0.340366 2 6 0 1.350639 -0.471953 -0.337620 3 6 0 0.733725 -1.307562 0.550935 4 6 0 -1.330553 -0.949035 -0.267442 5 6 0 -1.618437 0.392662 -0.211427 6 6 0 0.154575 1.463130 0.530554 7 1 0 1.450176 1.529965 -1.163988 8 1 0 1.931217 -0.867804 -1.166768 9 1 0 0.856020 -2.366027 0.531111 10 1 0 -1.103970 -1.425736 -1.212311 11 1 0 -1.560053 0.992541 -1.109581 12 1 0 -0.068908 0.998371 1.486622 13 1 0 -2.122007 0.873076 0.607480 14 1 0 -1.593183 -1.656956 0.496771 15 1 0 0.316838 -0.953679 1.489262 16 1 0 -0.175755 2.484327 0.493600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2962210 3.7569219 2.4322930 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5455182466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997908 -0.005727 0.011928 0.063281 Ang= -7.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109232424256 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.0052 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 0.000894079 -0.000667424 0.000145066 2 6 -0.005340323 -0.011738642 -0.003682255 3 6 0.006301862 0.022720462 -0.008991648 4 6 0.025737979 -0.017017871 0.013976914 5 6 -0.028591783 -0.008022356 0.013454094 6 6 0.003953479 0.015418568 -0.015341067 7 1 0.000072897 0.000579866 0.000077866 8 1 -0.000184080 0.001444630 -0.000869128 9 1 -0.006917604 -0.000604584 0.003186050 10 1 -0.000079726 0.004268317 -0.002873516 11 1 0.001616419 -0.000065741 0.000394739 12 1 -0.001101426 -0.001410113 0.001423120 13 1 -0.001527929 -0.002510841 -0.001697965 14 1 0.001072418 -0.002590809 -0.003084313 15 1 0.000447075 -0.000759922 0.001669582 16 1 0.003646662 0.000956459 0.002212463 ------------------------------------------------------------------- Cartesian Forces: Max 0.028591783 RMS 0.008737544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020745056 RMS 0.003112331 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.87D-03 DEPred=-4.16D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 1.6971D+00 1.5291D+00 Trust test= 9.29D-01 RLast= 5.10D-01 DXMaxT set to 1.53D+00 ITU= 1 0 -1 1 0 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.00400 0.00546 0.00650 0.00773 Eigenvalues --- 0.01219 0.01347 0.01410 0.01522 0.01589 Eigenvalues --- 0.01788 0.01999 0.02452 0.02807 0.03141 Eigenvalues --- 0.03192 0.03895 0.04210 0.04898 0.05442 Eigenvalues --- 0.06351 0.07010 0.07808 0.10240 0.10619 Eigenvalues --- 0.10982 0.18238 0.18819 0.19007 0.21175 Eigenvalues --- 0.23316 0.23962 0.24344 0.25343 0.26299 Eigenvalues --- 0.27602 0.41186 0.62864 0.74582 0.90866 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.41445270D-03 EMin= 1.23749933D-03 Quartic linear search produced a step of 0.21775. Iteration 1 RMS(Cart)= 0.04150504 RMS(Int)= 0.00217087 Iteration 2 RMS(Cart)= 0.00186350 RMS(Int)= 0.00075904 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00075903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075903 Iteration 1 RMS(Cart)= 0.00005017 RMS(Int)= 0.00004839 Iteration 2 RMS(Cart)= 0.00002402 RMS(Int)= 0.00005399 Iteration 3 RMS(Cart)= 0.00001187 RMS(Int)= 0.00006021 Iteration 4 RMS(Cart)= 0.00000611 RMS(Int)= 0.00006402 Iteration 5 RMS(Cart)= 0.00000328 RMS(Int)= 0.00006617 Iteration 6 RMS(Cart)= 0.00000184 RMS(Int)= 0.00006737 Iteration 7 RMS(Cart)= 0.00000106 RMS(Int)= 0.00006805 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00006844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72252 -0.00041 -0.00056 0.00986 0.00994 2.73246 R2 2.56678 -0.00182 0.00302 -0.00335 0.00045 2.56723 R3 2.05699 0.00050 0.00078 0.00503 0.00581 2.06280 R4 2.58302 -0.01157 0.01107 -0.03622 -0.02529 2.55774 R5 2.05386 0.00069 -0.00007 0.00888 0.00881 2.06267 R6 4.25064 0.00770 0.00000 0.00000 0.00000 4.25064 R7 2.01386 0.00397 -0.00572 0.04466 0.03955 2.05341 R8 4.44769 0.00522 0.02383 0.07458 0.09903 4.54672 R9 2.05232 -0.00044 -0.00112 -0.01689 -0.01801 2.03431 R10 2.59531 -0.02075 -0.00274 -0.04589 -0.04926 2.54605 R11 5.14986 0.00477 0.00581 -0.05618 -0.05104 5.09882 R12 2.04524 -0.00012 -0.00048 -0.01107 -0.01155 2.03369 R13 2.03016 0.00042 0.00090 0.02452 0.02603 2.05619 R14 4.15740 0.00996 0.00000 0.00000 0.00000 4.15740 R15 2.04400 0.00111 -0.00170 -0.00588 -0.00758 2.03642 R16 2.03090 -0.00015 -0.00288 0.01165 0.00847 2.03937 R17 4.98310 0.00514 0.01327 0.04786 0.06122 5.04432 R18 2.05278 0.00031 -0.00299 -0.01870 -0.02170 2.03108 R19 4.44665 0.00483 0.01528 -0.01314 0.00292 4.44956 R20 2.02943 0.00057 0.00148 0.02130 0.02302 2.05246 A1 2.10964 -0.00225 0.00392 0.00640 0.01017 2.11981 A2 2.04781 0.00062 -0.00010 -0.00294 -0.00306 2.04475 A3 2.11255 0.00146 -0.00242 -0.00276 -0.00525 2.10729 A4 2.10242 0.00008 -0.00138 -0.01475 -0.01731 2.08511 A5 2.05401 -0.00048 0.00161 -0.00414 -0.00223 2.05178 A6 2.11106 0.00030 -0.00031 0.02384 0.02399 2.13505 A7 2.14516 -0.00047 -0.01182 0.01492 0.00311 2.14827 A8 2.11999 0.00163 0.01324 0.02056 0.03206 2.15205 A9 2.13613 0.00002 0.00397 0.01948 0.02317 2.15930 A10 1.53637 -0.00212 0.01517 -0.04156 -0.02494 1.51143 A11 1.96466 0.00103 0.00416 -0.02122 -0.01786 1.94680 A12 1.25429 -0.00110 -0.01359 -0.03362 -0.04693 1.20736 A13 2.29722 0.00101 0.00159 0.01355 0.01514 2.31236 A14 2.10573 0.00026 0.00600 0.03774 0.04153 2.14726 A15 2.16941 -0.00054 -0.01182 -0.01529 -0.02793 2.14148 A16 1.42915 -0.00151 -0.01707 -0.12827 -0.14485 1.28429 A17 1.20796 -0.00102 0.02106 0.02880 0.05043 1.25839 A18 1.96272 0.00094 0.00470 0.00789 0.01114 1.97386 A19 1.89671 0.00052 0.00093 0.01206 0.01150 1.90821 A20 2.09050 0.00106 -0.00340 0.05324 0.04865 2.13916 A21 2.17245 -0.00135 -0.00420 -0.03462 -0.03851 2.13394 A22 2.30654 0.00040 -0.00060 0.01078 0.00848 2.31502 A23 1.53748 0.00027 -0.00899 0.03910 0.02901 1.56650 A24 1.99336 0.00064 0.00780 -0.03063 -0.02302 1.97034 A25 1.32076 -0.00062 -0.00669 0.01701 0.01016 1.33092 A26 1.26405 -0.00072 0.01068 0.00068 0.01173 1.27578 A27 1.70107 0.00012 0.00935 -0.00758 0.00212 1.70319 A28 2.13569 0.00018 -0.00625 0.00076 -0.00707 2.12862 A29 2.17170 -0.00064 0.00720 -0.00414 0.00308 2.17478 A30 2.15246 -0.00093 -0.00544 -0.01308 -0.01891 2.13355 A31 1.49357 -0.00105 -0.01389 -0.08155 -0.09575 1.39783 A32 1.22908 -0.00128 -0.01072 -0.07973 -0.09053 1.13855 A33 1.95394 0.00187 0.01047 0.03275 0.04314 1.99708 A34 1.51274 -0.00072 0.01013 0.02675 0.03675 1.54949 A35 0.92346 0.00221 -0.00344 0.03262 0.02852 0.95199 A36 1.24175 0.00149 -0.01069 -0.03480 -0.04505 1.19670 D1 -0.00732 0.00031 0.00928 -0.00401 0.00531 -0.00201 D2 2.94667 -0.00028 0.00877 0.02789 0.03616 2.98283 D3 -2.97684 0.00130 0.00147 -0.00823 -0.00665 -2.98349 D4 -0.02285 0.00070 0.00096 0.02367 0.02421 0.00136 D5 -1.11205 0.00087 0.00430 0.00682 0.01101 -1.10104 D6 0.44966 -0.00028 -0.00701 -0.09496 -0.10177 0.34789 D7 -1.07456 0.00172 0.00702 0.01497 0.02186 -1.05270 D8 -3.02064 0.00440 -0.01018 -0.00959 -0.01944 -3.04009 D9 1.85106 -0.00025 0.01272 0.01122 0.02368 1.87474 D10 -2.87041 -0.00140 0.00141 -0.09056 -0.08910 -2.95951 D11 1.88856 0.00060 0.01544 0.01937 0.03453 1.92309 D12 -0.05753 0.00327 -0.00176 -0.00519 -0.00677 -0.06430 D13 3.04329 -0.00301 -0.00298 -0.04779 -0.05137 2.99192 D14 1.11708 -0.00092 -0.02740 -0.01810 -0.04640 1.07067 D15 -0.40981 -0.00047 -0.01993 0.00241 -0.01733 -0.42714 D16 0.09548 -0.00231 -0.00266 -0.07753 -0.08063 0.01485 D17 -1.83073 -0.00022 -0.02708 -0.04785 -0.07567 -1.90640 D18 2.92557 0.00023 -0.01961 -0.02734 -0.04659 2.87898 D19 -1.84512 -0.00036 -0.01736 0.00612 -0.01075 -1.85587 D20 0.36899 -0.00016 0.00686 0.00630 0.01184 0.38083 D21 1.58055 -0.00254 -0.00212 -0.04557 -0.04736 1.53319 D22 -0.02607 0.00031 0.02258 0.03259 0.05635 0.03028 D23 -2.26086 0.00178 0.02196 0.03616 0.05760 -2.20326 D24 2.02322 -0.00032 0.02006 0.03692 0.05669 2.07990 D25 0.09334 -0.00100 -0.01261 -0.04409 -0.05705 0.03628 D26 1.81760 0.00011 -0.02468 0.03454 0.00991 1.82751 D27 -1.58567 0.00188 -0.02259 -0.02670 -0.04897 -1.63464 D28 0.11296 -0.00028 -0.01046 -0.05158 -0.06261 0.05035 D29 -1.78948 0.00023 0.00683 0.10862 0.11612 -1.67336 D30 -0.06521 0.00134 -0.00524 0.18724 0.18309 0.11788 D31 2.81470 0.00312 -0.00315 0.12601 0.12421 2.93891 D32 -1.76985 0.00096 0.00898 0.10113 0.11057 -1.65929 D33 1.69547 -0.00233 0.01004 -0.00476 0.00445 1.69992 D34 -2.86345 -0.00122 -0.00203 0.07386 0.07142 -2.79204 D35 0.01646 0.00055 0.00006 0.01263 0.01254 0.02900 D36 1.71509 -0.00160 0.01219 -0.01225 -0.00111 1.71399 D37 -0.07667 -0.00014 0.02220 0.01688 0.03926 -0.03741 D38 2.09109 -0.00082 0.01433 -0.04960 -0.03328 2.05782 D39 -2.13558 0.00137 0.02186 0.01361 0.03355 -2.10203 D40 -1.88734 0.00034 -0.01176 -0.01497 -0.02521 -1.91255 D41 0.32826 0.00096 0.00267 0.01722 0.01945 0.34771 D42 1.57300 -0.00195 -0.00929 -0.12593 -0.13312 1.43988 D43 0.89940 0.00043 -0.00334 0.02406 0.02048 0.91988 D44 -1.23163 0.00036 0.00419 0.03188 0.03521 -1.19641 D45 -1.21037 -0.00089 0.00361 -0.04939 -0.04573 -1.25610 D46 2.94180 -0.00096 0.01114 -0.04157 -0.03100 2.91080 Item Value Threshold Converged? Maximum Force 0.020249 0.000450 NO RMS Force 0.002638 0.000300 NO Maximum Displacement 0.206844 0.001800 NO RMS Displacement 0.042117 0.001200 NO Predicted change in Energy=-2.815893D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689830 1.603010 0.409885 2 6 0 -0.755870 1.630231 0.410783 3 6 0 -1.442167 0.565799 -0.066638 4 6 0 -0.685959 -0.923735 1.439670 5 6 0 0.660994 -0.940049 1.413223 6 6 0 1.378396 0.529593 -0.058339 7 1 0 1.203612 2.408230 0.938290 8 1 0 -1.245154 2.452039 0.936755 9 1 0 -2.519813 0.463756 0.028282 10 1 0 -1.251741 -0.352460 2.155003 11 1 0 1.261821 -0.466465 2.172174 12 1 0 0.930001 -0.189927 -0.718968 13 1 0 1.217020 -1.649278 0.819530 14 1 0 -1.293399 -1.637928 0.887511 15 1 0 -1.040148 -0.133537 -0.779511 16 1 0 2.459224 0.455751 0.019137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445956 0.000000 3 C 2.418324 1.353495 0.000000 4 C 3.055764 2.754313 2.249339 0.000000 5 C 2.733983 3.101408 2.980076 1.347312 0.000000 6 C 1.358522 2.446747 2.820808 2.935602 2.200002 7 H 1.091587 2.173273 3.377066 3.863140 3.425049 8 H 2.177752 1.091519 2.145579 3.458537 3.920036 9 H 3.427145 2.149061 1.086619 2.698178 3.742494 10 H 3.261747 2.686868 2.411462 1.076181 2.134023 11 H 2.777690 3.401428 3.659153 2.130611 1.077628 12 H 2.132279 2.726073 2.573682 2.794552 2.276243 13 H 3.320108 3.848968 3.572554 2.128924 1.079186 14 H 3.829491 3.346203 2.406023 1.088088 2.140809 15 H 2.724533 2.146739 1.076512 2.382148 2.890056 16 H 2.144678 3.445231 3.903885 3.716594 2.669337 6 7 8 9 10 6 C 0.000000 7 H 2.133798 0.000000 8 H 3.401327 2.449158 0.000000 9 H 3.899727 4.298020 2.530483 0.000000 10 H 3.548876 3.889801 3.057677 2.607136 0.000000 11 H 2.445590 3.128854 4.040897 4.445484 2.516204 12 H 1.074802 3.093830 3.801671 3.589833 3.611942 13 H 2.354607 4.059267 4.785065 4.365193 3.091926 14 H 3.568091 4.754896 4.090548 2.580589 1.805741 15 H 2.609442 3.800772 3.110112 1.788490 2.950266 16 H 1.086114 2.496713 4.306925 4.979051 4.357337 11 12 13 14 15 11 H 0.000000 12 H 2.923231 0.000000 13 H 1.797414 2.139874 0.000000 14 H 3.090604 3.101772 2.511365 0.000000 15 H 3.757971 1.971886 3.154237 2.259710 0.000000 16 H 2.630557 1.816651 2.571934 4.384033 3.637402 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 1.088877 0.912521 -0.315756 2 6 0 1.357809 -0.508188 -0.322964 3 6 0 0.693284 -1.316010 0.535977 4 6 0 -1.367215 -0.904878 -0.267045 5 6 0 -1.599678 0.421959 -0.240326 6 6 0 0.180039 1.457713 0.534162 7 1 0 1.527866 1.506753 -1.119335 8 1 0 1.982486 -0.899826 -1.127831 9 1 0 0.746413 -2.400435 0.491934 10 1 0 -1.029915 -1.423693 -1.147514 11 1 0 -1.565185 1.034824 -1.126039 12 1 0 -0.141222 0.950299 1.425521 13 1 0 -2.107408 0.901446 0.582441 14 1 0 -1.698646 -1.575716 0.522932 15 1 0 0.266629 -0.978545 1.464935 16 1 0 -0.099713 2.506193 0.488671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3544778 3.7461668 2.4243180 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7354124037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.000996 0.007015 0.012328 Ang= -1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108118793378 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003938720 0.001173720 -0.000141674 2 6 0.002987838 -0.002013578 -0.000311231 3 6 -0.016160406 0.016101579 -0.011410509 4 6 -0.002086787 -0.016306588 0.009148110 5 6 -0.002512427 -0.019255440 0.016178534 6 6 0.007678252 0.021847821 -0.008109351 7 1 -0.000820341 -0.000008140 -0.001275993 8 1 0.000596122 -0.001837409 -0.000840668 9 1 0.002098153 0.001936931 0.001072092 10 1 -0.000689112 0.000949566 0.003610463 11 1 0.001224353 0.004922955 0.000139038 12 1 0.000493283 -0.003208627 -0.006241470 13 1 0.000964150 -0.002995573 -0.000943880 14 1 0.002034611 0.002220322 -0.000111930 15 1 0.003091079 -0.003394319 -0.001170867 16 1 -0.002837489 -0.000133219 0.000409336 ------------------------------------------------------------------- Cartesian Forces: Max 0.021847821 RMS 0.007117603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013687795 RMS 0.002788510 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.11D-03 DEPred=-2.82D-03 R= 3.95D-01 Trust test= 3.95D-01 RLast= 5.06D-01 DXMaxT set to 1.53D+00 ITU= 0 1 0 -1 1 0 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00454 0.00563 0.00655 0.00885 Eigenvalues --- 0.01160 0.01320 0.01442 0.01584 0.01764 Eigenvalues --- 0.01903 0.01992 0.02357 0.03095 0.03110 Eigenvalues --- 0.03172 0.03799 0.04253 0.04911 0.05470 Eigenvalues --- 0.06396 0.07004 0.07777 0.10397 0.10625 Eigenvalues --- 0.11075 0.18649 0.19062 0.19491 0.20945 Eigenvalues --- 0.23340 0.24017 0.24506 0.25660 0.26968 Eigenvalues --- 0.27733 0.41164 0.62944 0.74385 0.88055 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.12227198D-03 EMin= 1.42602069D-03 Quartic linear search produced a step of -0.34082. Iteration 1 RMS(Cart)= 0.04442011 RMS(Int)= 0.00490914 Iteration 2 RMS(Cart)= 0.00428566 RMS(Int)= 0.00047287 Iteration 3 RMS(Cart)= 0.00003886 RMS(Int)= 0.00047073 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047073 Iteration 1 RMS(Cart)= 0.00004653 RMS(Int)= 0.00006053 Iteration 2 RMS(Cart)= 0.00002742 RMS(Int)= 0.00006736 Iteration 3 RMS(Cart)= 0.00001640 RMS(Int)= 0.00007682 Iteration 4 RMS(Cart)= 0.00000990 RMS(Int)= 0.00008386 Iteration 5 RMS(Cart)= 0.00000601 RMS(Int)= 0.00008849 Iteration 6 RMS(Cart)= 0.00000366 RMS(Int)= 0.00009143 Iteration 7 RMS(Cart)= 0.00000223 RMS(Int)= 0.00009325 Iteration 8 RMS(Cart)= 0.00000136 RMS(Int)= 0.00009438 Iteration 9 RMS(Cart)= 0.00000083 RMS(Int)= 0.00009507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73246 0.00123 -0.00339 0.00068 -0.00288 2.72958 R2 2.56723 -0.00227 -0.00015 -0.00404 -0.00440 2.56283 R3 2.06280 -0.00101 -0.00198 0.00031 -0.00167 2.06113 R4 2.55774 0.00079 0.00862 -0.01633 -0.00767 2.55006 R5 2.06267 -0.00206 -0.00300 0.00599 0.00299 2.06566 R6 4.25064 0.01071 0.00000 0.00000 0.00000 4.25063 R7 2.05341 -0.00378 -0.01348 0.00891 -0.00465 2.04876 R8 4.54672 0.00447 -0.03375 0.05892 0.02539 4.57212 R9 2.03431 0.00413 0.00614 0.00443 0.01057 2.04488 R10 2.54605 0.00684 0.01679 -0.01309 0.00388 2.54993 R11 5.09882 0.00449 0.01740 -0.04416 -0.02594 5.07288 R12 2.03369 0.00327 0.00394 0.00595 0.00989 2.04358 R13 2.05619 -0.00324 -0.00887 0.00506 -0.00373 2.05246 R14 4.15740 0.01369 0.00000 0.00000 0.00000 4.15740 R15 2.03642 0.00294 0.00258 0.00530 0.00789 2.04431 R16 2.03937 0.00036 -0.00289 0.01753 0.01484 2.05421 R17 5.04432 0.00437 -0.02087 0.01611 -0.00480 5.03952 R18 2.03108 0.00578 0.00739 0.00815 0.01554 2.04662 R19 4.44956 0.00670 -0.00099 0.10645 0.10531 4.55487 R20 2.05246 -0.00527 -0.00785 0.00744 -0.00030 2.05215 A1 2.11981 -0.00038 -0.00347 -0.01167 -0.01524 2.10458 A2 2.04475 -0.00062 0.00104 -0.00319 -0.00204 2.04271 A3 2.10729 0.00090 0.00179 0.01488 0.01664 2.12393 A4 2.08511 0.00407 0.00590 0.03470 0.04071 2.12583 A5 2.05178 -0.00166 0.00076 -0.01667 -0.01614 2.03564 A6 2.13505 -0.00252 -0.00818 -0.01331 -0.02155 2.11350 A7 2.14827 0.00145 -0.00106 -0.00236 -0.00426 2.14400 A8 2.15205 -0.00097 -0.01093 0.03018 0.01862 2.17067 A9 2.15930 -0.00159 -0.00790 -0.00054 -0.00787 2.15143 A10 1.51143 -0.00082 0.00850 0.00258 0.01140 1.52283 A11 1.94680 0.00063 0.00609 0.00840 0.01504 1.96184 A12 1.20736 -0.00003 0.01600 -0.05605 -0.03993 1.16742 A13 2.31236 -0.00218 -0.00516 -0.01425 -0.02134 2.29102 A14 2.14726 -0.00201 -0.01416 -0.01763 -0.03132 2.11595 A15 2.14148 0.00243 0.00952 -0.00225 0.00790 2.14938 A16 1.28429 0.00229 0.04937 -0.05468 -0.00589 1.27840 A17 1.25839 -0.00131 -0.01719 0.04966 0.03298 1.29137 A18 1.97386 -0.00017 -0.00380 0.02840 0.02512 1.99898 A19 1.90821 -0.00035 -0.00392 0.03877 0.03495 1.94316 A20 2.13916 -0.00104 -0.01658 0.00093 -0.01636 2.12280 A21 2.13394 0.00153 0.01313 -0.02800 -0.01609 2.11785 A22 2.31502 -0.00154 -0.00289 0.03872 0.03575 2.35077 A23 1.56650 -0.00039 -0.00989 -0.14066 -0.15133 1.41517 A24 1.97034 0.00065 0.00785 0.04346 0.05112 2.02146 A25 1.33092 0.00009 -0.00346 -0.10413 -0.10630 1.22462 A26 1.27578 -0.00174 -0.00400 0.03896 0.03474 1.31052 A27 1.70319 0.00097 -0.00072 0.01151 0.01105 1.71424 A28 2.12862 0.00113 0.00241 -0.00340 -0.00078 2.12784 A29 2.17478 0.00011 -0.00105 0.00721 0.00586 2.18065 A30 2.13355 -0.00017 0.00645 0.00377 0.00981 2.14336 A31 1.39783 0.00115 0.03263 -0.01511 0.01719 1.41502 A32 1.13855 0.00079 0.03086 -0.00147 0.03002 1.16857 A33 1.99708 -0.00071 -0.01470 -0.00183 -0.01603 1.98105 A34 1.54949 -0.00183 -0.01252 -0.00201 -0.01454 1.53495 A35 0.95199 0.00288 -0.00972 0.02118 0.01140 0.96338 A36 1.19670 0.00343 0.01535 -0.02592 -0.01093 1.18577 D1 -0.00201 0.00088 -0.00181 -0.01199 -0.01434 -0.01636 D2 2.98283 -0.00016 -0.01233 0.01937 0.00636 2.98919 D3 -2.98349 0.00149 0.00227 -0.01356 -0.01161 -2.99510 D4 0.00136 0.00046 -0.00825 0.01780 0.00909 0.01045 D5 -1.10104 0.00034 -0.00375 0.04260 0.03940 -1.06165 D6 0.34789 0.00236 0.03469 0.03162 0.06640 0.41429 D7 -1.05270 0.00059 -0.00745 0.03187 0.02398 -1.02872 D8 -3.04009 0.00353 0.00663 0.02396 0.03084 -3.00925 D9 1.87474 -0.00044 -0.00807 0.04248 0.03466 1.90940 D10 -2.95951 0.00157 0.03037 0.03149 0.06166 -2.89785 D11 1.92309 -0.00019 -0.01177 0.03174 0.01923 1.94232 D12 -0.06430 0.00275 0.00231 0.02384 0.02609 -0.03820 D13 2.99192 -0.00188 0.01751 -0.03033 -0.01402 2.97790 D14 1.07067 -0.00109 0.01581 -0.06023 -0.04512 1.02556 D15 -0.42714 0.00053 0.00590 -0.00308 0.00223 -0.42491 D16 0.01485 -0.00091 0.02748 -0.06323 -0.03649 -0.02164 D17 -1.90640 -0.00013 0.02579 -0.09313 -0.06758 -1.97398 D18 2.87898 0.00149 0.01588 -0.03598 -0.02024 2.85874 D19 -1.85587 0.00024 0.00367 -0.02153 -0.01764 -1.87351 D20 0.38083 -0.00099 -0.00403 0.01781 0.01321 0.39404 D21 1.53319 -0.00156 0.01614 -0.04478 -0.02937 1.50382 D22 0.03028 0.00171 -0.01920 0.09223 0.07262 0.10290 D23 -2.20326 0.00093 -0.01963 0.08000 0.06027 -2.14299 D24 2.07990 -0.00014 -0.01932 0.05852 0.03904 2.11894 D25 0.03628 -0.00064 0.01945 -0.09743 -0.07769 -0.04141 D26 1.82751 -0.00192 -0.00338 -0.24980 -0.25300 1.57452 D27 -1.63464 0.00267 0.01669 -0.17786 -0.16077 -1.79541 D28 0.05035 0.00036 0.02134 -0.11683 -0.09536 -0.04501 D29 -1.67336 -0.00048 -0.03958 0.01732 -0.02259 -1.69595 D30 0.11788 -0.00176 -0.06240 -0.13504 -0.19790 -0.08003 D31 2.93891 0.00282 -0.04233 -0.06310 -0.10568 2.83323 D32 -1.65929 0.00052 -0.03768 -0.00208 -0.04026 -1.69955 D33 1.69992 -0.00187 -0.00152 -0.03357 -0.03526 1.66466 D34 -2.79204 -0.00315 -0.02434 -0.18593 -0.21057 -3.00261 D35 0.02900 0.00143 -0.00427 -0.11399 -0.11834 -0.08935 D36 1.71399 -0.00087 0.00038 -0.05296 -0.05293 1.66106 D37 -0.03741 0.00267 -0.01338 0.10470 0.09063 0.05323 D38 2.05782 0.00154 0.01134 0.02932 0.04005 2.09787 D39 -2.10203 0.00077 -0.01144 0.06655 0.05496 -2.04706 D40 -1.91255 0.00247 0.00859 0.00937 0.01802 -1.89453 D41 0.34771 -0.00060 -0.00663 0.02020 0.01288 0.36059 D42 1.43988 0.00148 0.04537 -0.03175 0.01284 1.45272 D43 0.91988 -0.00113 -0.00698 0.02602 0.01857 0.93845 D44 -1.19641 -0.00221 -0.01200 0.03166 0.01952 -1.17689 D45 -1.25610 0.00025 0.01559 0.07540 0.09023 -1.16587 D46 2.91080 -0.00084 0.01057 0.08103 0.09118 3.00197 Item Value Threshold Converged? Maximum Force 0.007500 0.000450 NO RMS Force 0.001554 0.000300 NO Maximum Displacement 0.281630 0.001800 NO RMS Displacement 0.046710 0.001200 NO Predicted change in Energy=-1.861638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712800 1.612780 0.408970 2 6 0 -0.731610 1.618692 0.414835 3 6 0 -1.448871 0.570171 -0.040266 4 6 0 -0.706293 -0.970005 1.421227 5 6 0 0.642712 -0.943957 1.404209 6 6 0 1.396576 0.532094 -0.042503 7 1 0 1.214072 2.435229 0.920765 8 1 0 -1.216141 2.455303 0.924913 9 1 0 -2.522314 0.491336 0.089748 10 1 0 -1.268468 -0.419841 2.163344 11 1 0 1.206605 -0.317433 2.082283 12 1 0 0.957719 -0.174263 -0.736341 13 1 0 1.215983 -1.693648 0.864782 14 1 0 -1.294026 -1.676989 0.842960 15 1 0 -1.066934 -0.143209 -0.758710 16 1 0 2.474838 0.438771 0.046571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444434 0.000000 3 C 2.441652 1.349435 0.000000 4 C 3.115969 2.777556 2.249339 0.000000 5 C 2.744507 3.071611 2.958684 1.349363 0.000000 6 C 1.356194 2.432906 2.845702 2.969993 2.200003 7 H 1.090701 2.169879 3.390175 3.941304 3.461079 8 H 2.167222 1.093099 2.130599 3.498429 3.903847 9 H 3.438823 2.140849 1.084158 2.684452 3.715543 10 H 3.336885 2.738817 2.422512 1.081415 2.122166 11 H 2.601834 3.207123 3.513489 2.126505 1.081801 12 H 2.136644 2.719141 2.613499 2.838527 2.296434 13 H 3.375415 3.868743 3.611847 2.128012 1.087041 14 H 3.877921 3.370625 2.419461 1.086116 2.145527 15 H 2.759425 2.143349 1.082104 2.359189 2.870941 16 H 2.148118 3.436444 3.926869 3.740845 2.666797 6 7 8 9 10 6 C 0.000000 7 H 2.140821 0.000000 8 H 3.385397 2.430299 0.000000 9 H 3.921332 4.293004 2.502150 0.000000 10 H 3.588091 3.982265 3.130959 2.588856 0.000000 11 H 2.296192 2.987696 3.859697 4.304548 2.478516 12 H 1.083027 3.101800 3.794739 3.638142 3.663930 13 H 2.410333 4.129257 4.809640 4.398829 3.079178 14 H 3.592133 4.817358 4.133838 2.603392 1.823318 15 H 2.652897 3.830400 3.099856 1.800183 2.942030 16 H 1.085953 2.517855 4.296651 4.997616 4.385235 11 12 13 14 15 11 H 0.000000 12 H 2.833210 0.000000 13 H 1.837489 2.222347 0.000000 14 H 3.104427 3.134123 2.510158 0.000000 15 H 3.642879 2.025014 3.201764 2.229214 0.000000 16 H 2.514832 1.813950 2.607949 4.394884 3.678495 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 1.281218 0.674649 -0.299408 2 6 0 1.214961 -0.768264 -0.300609 3 6 0 0.382141 -1.442564 0.519578 4 6 0 -1.557678 -0.609125 -0.256313 5 6 0 -1.462247 0.736859 -0.256412 6 6 0 0.484704 1.401287 0.523286 7 1 0 1.873160 1.144465 -1.085859 8 1 0 1.773207 -1.283778 -1.086403 9 1 0 0.208549 -2.509283 0.433706 10 1 0 -1.355596 -1.185690 -1.148610 11 1 0 -1.111197 1.280616 -1.123237 12 1 0 0.071771 0.985892 1.434263 13 1 0 -1.924760 1.336578 0.523381 14 1 0 -2.021922 -1.171573 0.548534 15 1 0 0.011489 -1.038144 1.452321 16 1 0 0.416698 2.483855 0.471171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3474532 3.7428009 2.3998878 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6337965506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994215 0.000624 0.005428 0.107268 Ang= 12.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107815791886 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001214896 -0.001012860 -0.000894885 2 6 0.000631468 0.006546190 0.001272117 3 6 -0.012147803 0.010635840 -0.014201865 4 6 0.002262084 -0.012865231 0.011108223 5 6 -0.004026354 -0.017906632 0.012763884 6 6 0.009262470 0.018521770 -0.016059984 7 1 -0.000125667 -0.000810165 -0.000624245 8 1 0.000533821 -0.001466922 0.000499835 9 1 0.001066744 0.001399543 0.000104757 10 1 -0.002060942 0.000871020 -0.000718695 11 1 0.001525380 -0.004015973 0.004104361 12 1 0.000785731 -0.001678894 -0.001605572 13 1 0.000619281 0.002883965 0.000761689 14 1 0.001783900 0.000134286 0.002754304 15 1 0.001267366 -0.001833506 0.000234825 16 1 -0.002592377 0.000597569 0.000501250 ------------------------------------------------------------------- Cartesian Forces: Max 0.018521770 RMS 0.006578437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015239668 RMS 0.002778522 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -3.03D-04 DEPred=-1.86D-03 R= 1.63D-01 Trust test= 1.63D-01 RLast= 5.92D-01 DXMaxT set to 1.53D+00 ITU= 0 0 1 0 -1 1 0 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00464 0.00528 0.00715 0.01014 Eigenvalues --- 0.01152 0.01356 0.01448 0.01590 0.01683 Eigenvalues --- 0.01958 0.02291 0.02489 0.02622 0.03120 Eigenvalues --- 0.03247 0.03898 0.04218 0.04759 0.05308 Eigenvalues --- 0.06292 0.06963 0.07841 0.10255 0.10662 Eigenvalues --- 0.11150 0.17546 0.18640 0.19173 0.21175 Eigenvalues --- 0.22482 0.23798 0.24108 0.25195 0.26215 Eigenvalues --- 0.27632 0.41209 0.62830 0.74362 0.86791 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.28506335D-03 EMin= 3.35090593D-03 Quartic linear search produced a step of -0.44087. Iteration 1 RMS(Cart)= 0.04882079 RMS(Int)= 0.00279065 Iteration 2 RMS(Cart)= 0.00257109 RMS(Int)= 0.00075877 Iteration 3 RMS(Cart)= 0.00000600 RMS(Int)= 0.00075874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075874 Iteration 1 RMS(Cart)= 0.00007203 RMS(Int)= 0.00009755 Iteration 2 RMS(Cart)= 0.00004360 RMS(Int)= 0.00010857 Iteration 3 RMS(Cart)= 0.00002640 RMS(Int)= 0.00012400 Iteration 4 RMS(Cart)= 0.00001599 RMS(Int)= 0.00013549 Iteration 5 RMS(Cart)= 0.00000968 RMS(Int)= 0.00014305 Iteration 6 RMS(Cart)= 0.00000587 RMS(Int)= 0.00014781 Iteration 7 RMS(Cart)= 0.00000355 RMS(Int)= 0.00015075 Iteration 8 RMS(Cart)= 0.00000215 RMS(Int)= 0.00015255 Iteration 9 RMS(Cart)= 0.00000130 RMS(Int)= 0.00015365 Iteration 10 RMS(Cart)= 0.00000079 RMS(Int)= 0.00015432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72958 0.00175 0.00127 -0.00632 -0.00513 2.72445 R2 2.56283 -0.00035 0.00194 -0.00481 -0.00319 2.55965 R3 2.06113 -0.00096 0.00074 -0.00673 -0.00599 2.05514 R4 2.55006 0.00483 0.00338 0.01566 0.01927 2.56933 R5 2.06566 -0.00113 -0.00132 -0.00857 -0.00989 2.05577 R6 4.25063 0.01122 0.00000 0.00000 0.00001 4.25065 R7 2.04876 -0.00319 0.00205 -0.02213 -0.01864 2.03013 R8 4.57212 0.00497 -0.01120 0.01561 0.00505 4.57717 R9 2.04488 0.00150 -0.00466 0.02033 0.01567 2.06055 R10 2.54993 0.00487 -0.00171 0.03957 0.03792 2.58785 R11 5.07288 0.00482 0.01144 0.13366 0.14279 5.21567 R12 2.04358 0.00102 -0.00436 0.01564 0.01128 2.05486 R13 2.05246 -0.00364 0.00164 -0.02009 -0.01898 2.03348 R14 4.15740 0.01524 0.00000 0.00000 -0.00001 4.15739 R15 2.04431 0.00104 -0.00348 0.01743 0.01395 2.05826 R16 2.05421 -0.00432 -0.00654 0.00779 0.00125 2.05546 R17 5.03952 0.00504 0.00212 -0.04835 -0.04601 4.99350 R18 2.04662 0.00181 -0.00685 0.02512 0.01827 2.06489 R19 4.55487 0.00538 -0.04643 0.01149 -0.03459 4.52028 R20 2.05215 -0.00507 0.00013 -0.02616 -0.02561 2.02655 A1 2.10458 0.00193 0.00672 0.01054 0.01716 2.12174 A2 2.04271 -0.00077 0.00090 -0.00661 -0.00587 2.03683 A3 2.12393 -0.00127 -0.00734 -0.00359 -0.01072 2.11322 A4 2.12583 -0.00086 -0.01795 0.04474 0.02726 2.15308 A5 2.03564 0.00041 0.00712 -0.01116 -0.00425 2.03139 A6 2.11350 0.00031 0.00950 -0.03504 -0.02594 2.08756 A7 2.14400 0.00043 0.00188 -0.01579 -0.01501 2.12900 A8 2.17067 0.00004 -0.00821 -0.00682 -0.01596 2.15472 A9 2.15143 -0.00059 0.00347 -0.05774 -0.05434 2.09708 A10 1.52283 -0.00102 -0.00503 0.09758 0.09330 1.61613 A11 1.96184 0.00047 -0.00663 0.07218 0.06645 2.02829 A12 1.16742 -0.00014 0.01761 -0.06968 -0.05497 1.11245 A13 2.29102 -0.00060 0.00941 0.00735 0.01687 2.30789 A14 2.11595 0.00047 0.01381 -0.00729 0.00585 2.12180 A15 2.14938 0.00120 -0.00348 -0.01098 -0.01531 2.13407 A16 1.27840 0.00025 0.00260 0.01972 0.02270 1.30110 A17 1.29137 -0.00125 -0.01454 0.03529 0.02085 1.31222 A18 1.99898 -0.00150 -0.01107 0.00471 -0.00755 1.99143 A19 1.94316 -0.00219 -0.01541 -0.01166 -0.02687 1.91629 A20 2.12280 -0.00037 0.00721 -0.00910 -0.00225 2.12055 A21 2.11785 0.00287 0.00709 0.01006 0.01730 2.13515 A22 2.35077 -0.00331 -0.01576 -0.01076 -0.02822 2.32255 A23 1.41517 0.00348 0.06672 0.05735 0.12386 1.53902 A24 2.02146 -0.00214 -0.02254 -0.01246 -0.03715 1.98432 A25 1.22462 0.00263 0.04686 0.02271 0.07128 1.29590 A26 1.31052 -0.00231 -0.01531 0.02565 0.01123 1.32175 A27 1.71424 0.00133 -0.00487 0.02469 0.01938 1.73363 A28 2.12784 0.00081 0.00035 0.02857 0.02838 2.15622 A29 2.18065 -0.00038 -0.00258 0.02436 0.02101 2.20166 A30 2.14336 -0.00085 -0.00433 -0.03127 -0.03578 2.10758 A31 1.41502 -0.00021 -0.00758 0.05146 0.04285 1.45787 A32 1.16857 0.00059 -0.01323 0.02173 0.00794 1.17651 A33 1.98105 0.00073 0.00707 -0.01018 -0.00288 1.97817 A34 1.53495 -0.00194 0.00641 0.00453 0.01185 1.54680 A35 0.96338 0.00307 -0.00502 -0.06333 -0.06899 0.89439 A36 1.18577 0.00345 0.00482 -0.00605 -0.00151 1.18426 D1 -0.01636 0.00021 0.00632 0.01432 0.02179 0.00543 D2 2.98919 -0.00093 -0.00280 -0.00072 -0.00307 2.98612 D3 -2.99510 0.00105 0.00512 0.01245 0.01897 -2.97613 D4 0.01045 -0.00008 -0.00401 -0.00259 -0.00589 0.00456 D5 -1.06165 0.00013 -0.01737 0.01952 0.00263 -1.05902 D6 0.41429 0.00077 -0.02927 0.09787 0.06938 0.48367 D7 -1.02872 -0.00033 -0.01057 0.03794 0.02822 -1.00050 D8 -3.00925 0.00401 -0.01359 0.03885 0.02634 -2.98291 D9 1.90940 -0.00069 -0.01528 0.02128 0.00618 1.91558 D10 -2.89785 -0.00005 -0.02718 0.09963 0.07294 -2.82491 D11 1.94232 -0.00115 -0.00848 0.03970 0.03178 1.97410 D12 -0.03820 0.00319 -0.01150 0.04061 0.02990 -0.00831 D13 2.97790 -0.00170 0.00618 0.05076 0.05707 3.03497 D14 1.02556 -0.00059 0.01989 -0.07834 -0.05825 0.96731 D15 -0.42491 -0.00007 -0.00098 0.05434 0.05294 -0.37196 D16 -0.02164 -0.00052 0.01609 0.06424 0.08084 0.05920 D17 -1.97398 0.00059 0.02980 -0.06486 -0.03447 -2.00845 D18 2.85874 0.00111 0.00892 0.06782 0.07672 2.93546 D19 -1.87351 -0.00056 0.00778 -0.05967 -0.05142 -1.92493 D20 0.39404 -0.00112 -0.00582 0.00225 -0.00183 0.39221 D21 1.50382 -0.00188 0.01295 -0.04664 -0.03164 1.47218 D22 0.10290 0.00093 -0.03202 0.05780 0.02540 0.12830 D23 -2.14299 0.00120 -0.02657 -0.00002 -0.02764 -2.17063 D24 2.11894 0.00013 -0.01721 -0.05028 -0.06722 2.05172 D25 -0.04141 -0.00085 0.03425 -0.00292 0.03186 -0.00955 D26 1.57452 0.00194 0.11154 0.05738 0.16868 1.74320 D27 -1.79541 0.00360 0.07088 -0.00564 0.06585 -1.72956 D28 -0.04501 0.00042 0.04204 0.03848 0.07992 0.03491 D29 -1.69595 -0.00126 0.00996 -0.03063 -0.02028 -1.71623 D30 -0.08003 0.00153 0.08725 0.02968 0.11655 0.03652 D31 2.83323 0.00319 0.04659 -0.03335 0.01371 2.84694 D32 -1.69955 0.00002 0.01775 0.01078 0.02778 -1.67177 D33 1.66466 -0.00207 0.01555 0.04650 0.06218 1.72683 D34 -3.00261 0.00072 0.09283 0.10680 0.19900 -2.80360 D35 -0.08935 0.00238 0.05217 0.04378 0.09617 0.00682 D36 1.66106 -0.00080 0.02333 0.08790 0.11024 1.77130 D37 0.05323 0.00138 -0.03996 0.04209 0.00157 0.05480 D38 2.09787 0.00216 -0.01766 0.04958 0.03142 2.12929 D39 -2.04706 0.00094 -0.02423 0.02555 0.00070 -2.04636 D40 -1.89453 0.00075 -0.00795 -0.04463 -0.05237 -1.94690 D41 0.36059 -0.00054 -0.00568 -0.01606 -0.02218 0.33842 D42 1.45272 -0.00021 -0.00566 0.02903 0.02279 1.47551 D43 0.93845 -0.00059 -0.00819 -0.04304 -0.05055 0.88790 D44 -1.17689 -0.00127 -0.00861 -0.07346 -0.08230 -1.25919 D45 -1.16587 -0.00134 -0.03978 -0.05340 -0.09237 -1.25824 D46 3.00197 -0.00202 -0.04020 -0.08381 -0.12412 2.87785 Item Value Threshold Converged? Maximum Force 0.005611 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.273791 0.001800 NO RMS Displacement 0.048981 0.001200 NO Predicted change in Energy=-1.930787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697050 1.613377 0.389265 2 6 0 -0.744626 1.623724 0.385607 3 6 0 -1.498832 0.573258 -0.034261 4 6 0 -0.703209 -0.949639 1.417402 5 6 0 0.665961 -0.961708 1.393661 6 6 0 1.399512 0.537567 -0.039541 7 1 0 1.190416 2.441968 0.892010 8 1 0 -1.223406 2.464102 0.883594 9 1 0 -2.568817 0.566654 0.061666 10 1 0 -1.254550 -0.413371 2.186066 11 1 0 1.252889 -0.462316 2.163368 12 1 0 1.025408 -0.170622 -0.782838 13 1 0 1.231423 -1.689762 0.816353 14 1 0 -1.293673 -1.664075 0.870720 15 1 0 -1.070130 -0.178200 -0.697951 16 1 0 2.461231 0.484072 0.101665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441718 0.000000 3 C 2.466398 1.359630 0.000000 4 C 3.096262 2.772817 2.249346 0.000000 5 C 2.764206 3.112939 3.013538 1.369429 0.000000 6 C 1.354508 2.440864 2.898569 2.959037 2.199997 7 H 1.087532 2.161101 3.403250 3.919802 3.480189 8 H 2.157834 1.087868 2.119813 3.494164 3.945383 9 H 3.445118 2.133074 1.074296 2.760011 3.817577 10 H 3.338404 2.766123 2.441918 1.087384 2.148707 11 H 2.786557 3.391470 3.670689 2.149480 1.089185 12 H 2.159698 2.778122 2.735967 2.904486 2.343537 13 H 3.373230 3.881946 3.646793 2.156813 1.087702 14 H 3.864772 3.368443 2.422136 1.076071 2.146381 15 H 2.741297 2.127670 1.090395 2.281331 2.828911 16 H 2.114327 3.414228 3.963399 3.714886 2.642448 6 7 8 9 10 6 C 0.000000 7 H 2.130317 0.000000 8 H 3.382811 2.413938 0.000000 9 H 3.969726 4.282302 2.466983 0.000000 10 H 3.591888 3.975601 3.158679 2.683435 0.000000 11 H 2.423649 3.170981 4.041507 4.481224 2.508019 12 H 1.092692 3.107727 3.843947 3.764999 3.751204 13 H 2.392029 4.132626 4.825483 4.483614 3.112130 14 H 3.595698 4.799035 4.128795 2.693829 1.815468 15 H 2.654234 3.808323 3.083268 1.837903 2.899461 16 H 1.072403 2.464340 4.255406 5.030885 4.353983 11 12 13 14 15 11 H 0.000000 12 H 2.969337 0.000000 13 H 1.822508 2.215319 0.000000 14 H 3.098409 3.216021 2.525811 0.000000 15 H 3.696524 2.097270 3.142464 2.172217 0.000000 16 H 2.570285 1.809022 2.597838 4.393778 3.680829 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 1.132113 0.896844 -0.296001 2 6 0 1.349686 -0.528352 -0.290487 3 6 0 0.657546 -1.387318 0.504318 4 6 0 -1.399882 -0.884732 -0.253279 5 6 0 -1.598216 0.470100 -0.232532 6 6 0 0.211337 1.476693 0.510621 7 1 0 1.627412 1.463767 -1.080860 8 1 0 1.996963 -0.921697 -1.071363 9 1 0 0.768479 -2.452761 0.422852 10 1 0 -1.122969 -1.405629 -1.166728 11 1 0 -1.518616 1.070815 -1.137590 12 1 0 -0.099612 1.057742 1.470708 13 1 0 -2.125136 0.968600 0.577991 14 1 0 -1.760247 -1.530229 0.528641 15 1 0 0.161685 -1.022123 1.404159 16 1 0 -0.043460 2.512101 0.396351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2816985 3.7287013 2.3602294 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1474147545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995530 -0.001104 -0.002904 -0.094396 Ang= -10.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108267235217 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0052 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 -0.005292787 -0.002159701 -0.000235249 2 6 -0.005532948 -0.001265136 0.000263355 3 6 0.008901992 0.016134338 -0.013902897 4 6 0.023926053 -0.012827472 0.017426389 5 6 -0.020510874 -0.015181463 0.015588746 6 6 0.003888702 0.011912975 -0.017466538 7 1 0.000618201 0.000632215 0.001303058 8 1 -0.000316396 0.002485332 0.000646217 9 1 -0.001619278 -0.002783031 0.001025854 10 1 0.001598081 -0.000033514 -0.003174416 11 1 -0.002143361 0.000439630 -0.004090452 12 1 -0.000176648 0.001844207 0.004500887 13 1 -0.002557419 0.002596783 0.000864786 14 1 -0.001052444 -0.000199903 -0.002517441 15 1 -0.005347238 0.000317042 -0.000462237 16 1 0.005616364 -0.001912301 0.000229937 ------------------------------------------------------------------- Cartesian Forces: Max 0.023926053 RMS 0.008112444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018585808 RMS 0.003054241 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 15 DE= 4.51D-04 DEPred=-1.93D-03 R=-2.34D-01 Trust test=-2.34D-01 RLast= 5.38D-01 DXMaxT set to 7.65D-01 ITU= -1 0 0 1 0 -1 1 0 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56398. Iteration 1 RMS(Cart)= 0.02765955 RMS(Int)= 0.00085374 Iteration 2 RMS(Cart)= 0.00081194 RMS(Int)= 0.00020000 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00020000 Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00001911 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00002126 Iteration 3 RMS(Cart)= 0.00000516 RMS(Int)= 0.00002429 Iteration 4 RMS(Cart)= 0.00000314 RMS(Int)= 0.00002656 Iteration 5 RMS(Cart)= 0.00000191 RMS(Int)= 0.00002806 Iteration 6 RMS(Cart)= 0.00000117 RMS(Int)= 0.00002901 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00002960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72445 -0.00197 0.00289 0.00000 0.00291 2.72736 R2 2.55965 0.00186 0.00180 0.00000 0.00187 2.56152 R3 2.05514 0.00136 0.00338 0.00000 0.00338 2.05852 R4 2.56933 -0.00442 -0.01087 0.00000 -0.01092 2.55840 R5 2.05577 0.00235 0.00558 0.00000 0.00558 2.06135 R6 4.25065 0.01011 -0.00001 0.00000 -0.00001 4.25064 R7 2.03013 -0.00072 0.01051 0.00000 0.01017 2.04030 R8 4.57717 0.00529 -0.00285 0.00000 -0.00303 4.57414 R9 2.06055 -0.00204 -0.00884 0.00000 -0.00884 2.05171 R10 2.58785 -0.01859 -0.02139 0.00000 -0.02140 2.56645 R11 5.21567 0.00423 -0.08053 0.00000 -0.08002 5.13564 R12 2.05486 -0.00307 -0.00636 0.00000 -0.00636 2.04850 R13 2.03348 0.00039 0.01071 0.00000 0.01082 2.04429 R14 4.15739 0.01016 0.00001 0.00000 0.00001 4.15740 R15 2.05826 -0.00384 -0.00787 0.00000 -0.00787 2.05039 R16 2.05546 -0.00499 -0.00070 0.00000 -0.00072 2.05474 R17 4.99350 0.00490 0.02595 0.00000 0.02590 5.01940 R18 2.06489 -0.00420 -0.01030 0.00000 -0.01030 2.05459 R19 4.52028 0.00374 0.01951 0.00000 0.01941 4.53969 R20 2.02655 0.00276 0.01444 0.00000 0.01433 2.04088 A1 2.12174 0.00003 -0.00968 0.00000 -0.00965 2.11209 A2 2.03683 -0.00003 0.00331 0.00000 0.00335 2.04018 A3 2.11322 -0.00012 0.00604 0.00000 0.00600 2.11921 A4 2.15308 -0.00355 -0.01537 0.00000 -0.01548 2.13760 A5 2.03139 0.00074 0.00240 0.00000 0.00247 2.03386 A6 2.08756 0.00267 0.01463 0.00000 0.01473 2.10229 A7 2.12900 -0.00157 0.00846 0.00000 0.00881 2.13781 A8 2.15472 0.00153 0.00900 0.00000 0.00934 2.16406 A9 2.09708 0.00422 0.03065 0.00000 0.03062 2.12770 A10 1.61613 -0.00248 -0.05262 0.00000 -0.05290 1.56324 A11 2.02829 -0.00237 -0.03748 0.00000 -0.03773 1.99055 A12 1.11245 0.00010 0.03100 0.00000 0.03169 1.14414 A13 2.30789 0.00059 -0.00952 0.00000 -0.00935 2.29854 A14 2.12180 0.00024 -0.00330 0.00000 -0.00311 2.11869 A15 2.13407 -0.00001 0.00863 0.00000 0.00880 2.14288 A16 1.30110 -0.00015 -0.01280 0.00000 -0.01285 1.28825 A17 1.31222 -0.00196 -0.01176 0.00000 -0.01186 1.30036 A18 1.99143 0.00029 0.00426 0.00000 0.00455 1.99598 A19 1.91629 -0.00052 0.01516 0.00000 0.01515 1.93143 A20 2.12055 0.00039 0.00127 0.00000 0.00145 2.12200 A21 2.13515 -0.00031 -0.00976 0.00000 -0.00967 2.12548 A22 2.32255 0.00002 0.01591 0.00000 0.01639 2.33895 A23 1.53902 -0.00031 -0.06985 0.00000 -0.06968 1.46934 A24 1.98432 0.00077 0.02095 0.00000 0.02152 2.00584 A25 1.29590 -0.00036 -0.04020 0.00000 -0.04077 1.25513 A26 1.32175 -0.00178 -0.00633 0.00000 -0.00655 1.31520 A27 1.73363 0.00036 -0.01093 0.00000 -0.01086 1.72277 A28 2.15622 -0.00071 -0.01601 0.00000 -0.01584 2.14038 A29 2.20166 -0.00141 -0.01185 0.00000 -0.01163 2.19003 A30 2.10758 0.00200 0.02018 0.00000 0.02028 2.12787 A31 1.45787 -0.00102 -0.02417 0.00000 -0.02387 1.43400 A32 1.17651 -0.00015 -0.00448 0.00000 -0.00440 1.17211 A33 1.97817 -0.00010 0.00163 0.00000 0.00152 1.97969 A34 1.54680 -0.00239 -0.00668 0.00000 -0.00692 1.53989 A35 0.89439 0.00307 0.03891 0.00000 0.03910 0.93349 A36 1.18426 0.00263 0.00085 0.00000 0.00094 1.18520 D1 0.00543 0.00004 -0.01229 0.00000 -0.01252 -0.00709 D2 2.98612 -0.00070 0.00173 0.00000 0.00170 2.98782 D3 -2.97613 0.00086 -0.01070 0.00000 -0.01102 -2.98715 D4 0.00456 0.00012 0.00332 0.00000 0.00320 0.00776 D5 -1.05902 0.00003 -0.00148 0.00000 -0.00165 -1.06067 D6 0.48367 -0.00106 -0.03913 0.00000 -0.03934 0.44433 D7 -1.00050 0.00048 -0.01592 0.00000 -0.01607 -1.01658 D8 -2.98291 0.00348 -0.01485 0.00000 -0.01516 -2.99807 D9 1.91558 -0.00081 -0.00349 0.00000 -0.00355 1.91203 D10 -2.82491 -0.00191 -0.04113 0.00000 -0.04124 -2.86615 D11 1.97410 -0.00037 -0.01792 0.00000 -0.01798 1.95612 D12 -0.00831 0.00264 -0.01686 0.00000 -0.01706 -0.02536 D13 3.03497 -0.00313 -0.03219 0.00000 -0.03210 3.00287 D14 0.96731 0.00093 0.03285 0.00000 0.03290 1.00021 D15 -0.37196 -0.00217 -0.02986 0.00000 -0.02971 -0.40167 D16 0.05920 -0.00217 -0.04559 0.00000 -0.04565 0.01355 D17 -2.00845 0.00188 0.01944 0.00000 0.01935 -1.98910 D18 2.93546 -0.00121 -0.04327 0.00000 -0.04326 2.89220 D19 -1.92493 0.00062 0.02900 0.00000 0.02887 -1.89606 D20 0.39221 -0.00054 0.00103 0.00000 0.00068 0.39289 D21 1.47218 -0.00125 0.01785 0.00000 0.01739 1.48957 D22 0.12830 -0.00240 -0.01433 0.00000 -0.01422 0.11409 D23 -2.17063 0.00104 0.01559 0.00000 0.01586 -2.15478 D24 2.05172 0.00242 0.03791 0.00000 0.03788 2.08960 D25 -0.00955 0.00032 -0.01797 0.00000 -0.01812 -0.02767 D26 1.74320 -0.00025 -0.09513 0.00000 -0.09510 1.64810 D27 -1.72956 0.00306 -0.03714 0.00000 -0.03734 -1.76690 D28 0.03491 -0.00011 -0.04507 0.00000 -0.04493 -0.01002 D29 -1.71623 -0.00013 0.01144 0.00000 0.01136 -1.70487 D30 0.03652 -0.00070 -0.06573 0.00000 -0.06562 -0.02910 D31 2.84694 0.00261 -0.00773 0.00000 -0.00785 2.83909 D32 -1.67177 -0.00056 -0.01567 0.00000 -0.01545 -1.68722 D33 1.72683 -0.00229 -0.03507 0.00000 -0.03507 1.69176 D34 -2.80360 -0.00286 -0.11223 0.00000 -0.11205 -2.91565 D35 0.00682 0.00045 -0.05424 0.00000 -0.05428 -0.04746 D36 1.77130 -0.00272 -0.06217 0.00000 -0.06188 1.70942 D37 0.05480 -0.00108 -0.00089 0.00000 -0.00068 0.05412 D38 2.12929 -0.00077 -0.01772 0.00000 -0.01759 2.11170 D39 -2.04636 0.00056 -0.00039 0.00000 -0.00020 -2.04656 D40 -1.94690 0.00055 0.02954 0.00000 0.02946 -1.91744 D41 0.33842 0.00006 0.01251 0.00000 0.01269 0.35110 D42 1.47551 -0.00146 -0.01285 0.00000 -0.01269 1.46282 D43 0.88790 -0.00015 0.02851 0.00000 0.02841 0.91631 D44 -1.25919 0.00071 0.04642 0.00000 0.04653 -1.21265 D45 -1.25824 -0.00034 0.05210 0.00000 0.05196 -1.20629 D46 2.87785 0.00052 0.07000 0.00000 0.07009 2.94794 Item Value Threshold Converged? Maximum Force 0.017984 0.000450 NO RMS Force 0.002387 0.000300 NO Maximum Displacement 0.157091 0.001800 NO RMS Displacement 0.027684 0.001200 NO Predicted change in Energy=-6.910532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705908 1.613060 0.400414 2 6 0 -0.737328 1.621067 0.402191 3 6 0 -1.470643 0.571502 -0.037776 4 6 0 -0.705048 -0.961381 1.419503 5 6 0 0.652879 -0.951924 1.399581 6 6 0 1.397807 0.534368 -0.041262 7 1 0 1.203855 2.438171 0.908211 8 1 0 -1.219324 2.459331 0.907046 9 1 0 -2.543077 0.524297 0.077820 10 1 0 -1.262505 -0.417366 2.173415 11 1 0 1.227772 -0.379187 2.119817 12 1 0 0.986589 -0.173041 -0.757199 13 1 0 1.222609 -1.692294 0.843231 14 1 0 -1.294128 -1.671533 0.854750 15 1 0 -1.068030 -0.158451 -0.733374 16 1 0 2.469313 0.458414 0.070423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443259 0.000000 3 C 2.452392 1.353849 0.000000 4 C 3.107585 2.775789 2.249339 0.000000 5 C 2.753233 3.089942 2.982644 1.358105 0.000000 6 C 1.355500 2.436466 2.868692 2.965316 2.200002 7 H 1.089319 2.166081 3.395921 3.932210 3.469548 8 H 2.163184 1.090818 2.125970 3.496907 3.922294 9 H 3.441710 2.137487 1.079678 2.717665 3.760374 10 H 3.337785 2.751046 2.431161 1.084018 2.133838 11 H 2.682860 3.288293 3.583358 2.136628 1.085021 12 H 2.146860 2.744977 2.666440 2.867254 2.317266 13 H 3.374675 3.874819 3.626920 2.140603 1.087319 14 H 3.872353 3.369874 2.420530 1.081794 2.146046 15 H 2.751470 2.136717 1.085719 2.326227 2.853178 16 H 2.133471 3.427007 3.943063 3.729933 2.656153 6 7 8 9 10 6 C 0.000000 7 H 2.136255 0.000000 8 H 3.384397 2.423271 0.000000 9 H 3.942695 4.288585 2.486823 0.000000 10 H 3.589966 3.979669 3.143396 2.630230 0.000000 11 H 2.352394 3.066931 3.939070 4.382389 2.491146 12 H 1.087241 3.104710 3.816430 3.693518 3.702245 13 H 2.402300 4.131018 4.816959 4.436160 3.093642 14 H 3.593793 4.809619 4.131872 2.642946 1.820113 15 H 2.653182 3.820826 3.093000 1.816575 2.924770 16 H 1.079985 2.494535 4.278977 5.012828 4.372188 11 12 13 14 15 11 H 0.000000 12 H 2.894458 0.000000 13 H 1.831378 2.219282 0.000000 14 H 3.103309 3.169468 2.516849 0.000000 15 H 3.668805 2.054809 3.175749 2.205147 0.000000 16 H 2.538309 1.811675 2.603277 4.394921 3.679594 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 1.224209 0.770356 -0.297839 2 6 0 1.276779 -0.671945 -0.296435 3 6 0 0.497087 -1.426997 0.512815 4 6 0 -1.498141 -0.727662 -0.254988 5 6 0 -1.524961 0.630148 -0.245895 6 6 0 0.372971 1.439004 0.518054 7 1 0 1.778109 1.282843 -1.083440 8 1 0 1.875084 -1.138485 -1.080180 9 1 0 0.443579 -2.502039 0.428397 10 1 0 -1.264110 -1.281778 -1.156808 11 1 0 -1.287547 1.209137 -1.132278 12 1 0 0.004234 1.019797 1.451002 13 1 0 -2.015985 1.187918 0.547863 14 1 0 -1.921229 -1.327134 0.539938 15 1 0 0.073928 -1.033743 1.432094 16 1 0 0.226272 2.506065 0.439137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3165999 3.7375432 2.3824183 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4141691479 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999226 -0.000629 -0.001240 -0.039304 Ang= -4.51 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998474 0.000480 0.001654 0.055196 Ang= 6.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107091326207 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001555585 -0.001687961 -0.000532594 2 6 -0.002029168 0.003010201 0.000742193 3 6 -0.002927246 0.013125825 -0.014062237 4 6 0.012062222 -0.012693270 0.013769353 5 6 -0.011523644 -0.016541492 0.014044309 6 6 0.006707807 0.015685894 -0.016516249 7 1 0.000198860 -0.000202067 0.000225541 8 1 0.000163434 0.000238540 0.000574269 9 1 -0.000088868 -0.000470342 0.000503485 10 1 -0.000431926 0.000457933 -0.001805542 11 1 -0.000159636 -0.002247078 0.000251225 12 1 0.000422986 -0.000074782 0.001107887 13 1 -0.000774389 0.002761320 0.000840980 14 1 0.000594353 0.000074641 0.000452611 15 1 -0.001597563 -0.000890986 0.000096029 16 1 0.000938366 -0.000546375 0.000308740 ------------------------------------------------------------------- Cartesian Forces: Max 0.016541492 RMS 0.006593781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012888161 RMS 0.002380059 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 16 15 17 ITU= 0 -1 0 0 1 0 -1 1 0 -1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00378 0.00469 0.00603 0.00884 0.01039 Eigenvalues --- 0.01232 0.01394 0.01503 0.01592 0.01641 Eigenvalues --- 0.01997 0.02283 0.02521 0.03058 0.03185 Eigenvalues --- 0.03538 0.03954 0.04298 0.05111 0.05425 Eigenvalues --- 0.06377 0.07008 0.07777 0.10398 0.10668 Eigenvalues --- 0.11324 0.18744 0.18914 0.19671 0.21175 Eigenvalues --- 0.23348 0.23771 0.24181 0.25226 0.26445 Eigenvalues --- 0.27615 0.41216 0.63353 0.74728 0.93126 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.64009572D-04 EMin= 3.77708720D-03 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.01425751 RMS(Int)= 0.00021365 Iteration 2 RMS(Cart)= 0.00020684 RMS(Int)= 0.00009208 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009208 Iteration 1 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000753 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000861 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000941 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72736 0.00005 0.00000 0.00088 0.00097 2.72833 R2 2.56152 0.00042 0.00000 -0.00045 -0.00043 2.56110 R3 2.05852 0.00004 0.00000 0.00125 0.00124 2.05976 R4 2.55840 0.00068 0.00000 0.00061 0.00068 2.55909 R5 2.06135 0.00038 0.00000 -0.00200 -0.00200 2.05935 R6 4.25064 0.01063 0.00000 0.00000 0.00001 4.25065 R7 2.04030 -0.00207 0.00000 0.00088 0.00098 2.04127 R8 4.57414 0.00508 0.00000 -0.02347 -0.02354 4.55059 R9 2.05171 -0.00005 0.00000 -0.00247 -0.00246 2.04925 R10 2.56645 -0.00580 0.00001 -0.00722 -0.00731 2.55914 R11 5.13564 0.00453 0.00002 -0.01602 -0.01615 5.11949 R12 2.04850 -0.00080 0.00000 -0.00235 -0.00235 2.04615 R13 2.04429 -0.00193 0.00000 -0.00591 -0.00586 2.03843 R14 4.15740 0.01289 0.00000 0.00000 -0.00001 4.15739 R15 2.05039 -0.00110 0.00000 -0.00282 -0.00281 2.04758 R16 2.05474 -0.00460 0.00000 -0.00874 -0.00873 2.04601 R17 5.01940 0.00494 -0.00001 -0.00735 -0.00737 5.01203 R18 2.05459 -0.00084 0.00000 -0.00080 -0.00080 2.05379 R19 4.53969 0.00462 -0.00001 -0.04697 -0.04689 4.49280 R20 2.04088 -0.00165 0.00000 0.00650 0.00649 2.04737 A1 2.11209 0.00109 0.00000 0.00484 0.00487 2.11696 A2 2.04018 -0.00043 0.00000 -0.00167 -0.00167 2.03851 A3 2.11921 -0.00076 0.00000 -0.00407 -0.00411 2.11510 A4 2.13760 -0.00205 0.00000 -0.02096 -0.02101 2.11659 A5 2.03386 0.00057 0.00000 0.00657 0.00639 2.04025 A6 2.10229 0.00134 0.00000 0.01043 0.01025 2.11254 A7 2.13781 -0.00046 0.00000 -0.01839 -0.01839 2.11943 A8 2.16406 0.00059 0.00000 0.00763 0.00768 2.17174 A9 2.12770 0.00149 -0.00001 0.03756 0.03745 2.16515 A10 1.56324 -0.00160 0.00001 -0.00199 -0.00198 1.56126 A11 1.99055 -0.00073 0.00001 -0.01669 -0.01666 1.97389 A12 1.14414 -0.00009 -0.00001 -0.01571 -0.01574 1.12841 A13 2.29854 -0.00008 0.00000 0.01337 0.01338 2.31192 A14 2.11869 0.00042 0.00000 0.01803 0.01797 2.13666 A15 2.14288 0.00060 0.00000 -0.00615 -0.00609 2.13679 A16 1.28825 0.00005 0.00000 -0.02932 -0.02925 1.25900 A17 1.30036 -0.00152 0.00000 -0.00458 -0.00453 1.29583 A18 1.99598 -0.00072 0.00000 -0.00750 -0.00771 1.98827 A19 1.93143 -0.00139 0.00000 -0.01810 -0.01805 1.91339 A20 2.12200 -0.00001 0.00000 0.00799 0.00810 2.13010 A21 2.12548 0.00146 0.00000 0.01121 0.01100 2.13648 A22 2.33895 -0.00183 0.00000 -0.01539 -0.01534 2.32361 A23 1.46934 0.00168 0.00002 0.03021 0.03025 1.49959 A24 2.00584 -0.00086 -0.00001 -0.01708 -0.01702 1.98881 A25 1.25513 0.00131 0.00001 0.02167 0.02174 1.27687 A26 1.31520 -0.00206 0.00000 -0.02355 -0.02361 1.29159 A27 1.72277 0.00088 0.00000 0.00064 0.00060 1.72337 A28 2.14038 0.00012 0.00000 0.02102 0.02096 2.16134 A29 2.19003 -0.00085 0.00000 0.00344 0.00329 2.19332 A30 2.12787 0.00038 -0.00001 -0.00356 -0.00352 2.12435 A31 1.43400 -0.00059 0.00001 0.00355 0.00349 1.43749 A32 1.17211 0.00026 0.00000 -0.00335 -0.00321 1.16890 A33 1.97969 0.00041 0.00000 -0.01623 -0.01622 1.96346 A34 1.53989 -0.00211 0.00000 -0.00832 -0.00838 1.53151 A35 0.93349 0.00301 -0.00001 0.00756 0.00763 0.94112 A36 1.18520 0.00306 0.00000 0.01053 0.01060 1.19580 D1 -0.00709 0.00017 0.00000 0.02075 0.02058 0.01349 D2 2.98782 -0.00080 0.00000 -0.00879 -0.00879 2.97903 D3 -2.98715 0.00098 0.00000 0.02732 0.02713 -2.96002 D4 0.00776 0.00001 0.00000 -0.00222 -0.00224 0.00552 D5 -1.06067 0.00007 0.00000 -0.02349 -0.02350 -1.08418 D6 0.44433 -0.00007 0.00001 -0.01652 -0.01656 0.42777 D7 -1.01658 -0.00002 0.00000 -0.02752 -0.02775 -1.04433 D8 -2.99807 0.00376 0.00000 -0.01407 -0.01413 -3.01220 D9 1.91203 -0.00073 0.00000 -0.03009 -0.03006 1.88197 D10 -2.86615 -0.00087 0.00001 -0.02311 -0.02311 -2.88927 D11 1.95612 -0.00082 0.00000 -0.03411 -0.03431 1.92182 D12 -0.02536 0.00295 0.00000 -0.02067 -0.02069 -0.04605 D13 3.00287 -0.00231 0.00001 -0.02743 -0.02730 2.97557 D14 1.00021 0.00008 -0.00001 -0.01296 -0.01291 0.98730 D15 -0.40167 -0.00096 0.00001 -0.01800 -0.01795 -0.41963 D16 0.01355 -0.00123 0.00001 0.00370 0.00375 0.01730 D17 -1.98910 0.00116 -0.00001 0.01816 0.01813 -1.97097 D18 2.89220 0.00012 0.00001 0.01313 0.01309 2.90529 D19 -1.89606 -0.00003 -0.00001 0.00745 0.00711 -1.88895 D20 0.39289 -0.00086 0.00000 0.00570 0.00562 0.39851 D21 1.48957 -0.00160 0.00000 -0.00895 -0.00898 1.48059 D22 0.11409 -0.00055 0.00000 0.00054 0.00062 0.11471 D23 -2.15478 0.00113 0.00000 0.02246 0.02255 -2.13223 D24 2.08960 0.00111 -0.00001 0.03645 0.03654 2.12613 D25 -0.02767 -0.00028 0.00000 -0.00888 -0.00892 -0.03659 D26 1.64810 0.00091 0.00002 0.02067 0.02066 1.66876 D27 -1.76690 0.00337 0.00001 0.02761 0.02767 -1.73922 D28 -0.01002 0.00016 0.00001 -0.01047 -0.01039 -0.02041 D29 -1.70487 -0.00071 0.00000 0.00874 0.00874 -1.69613 D30 -0.02910 0.00048 0.00002 0.03829 0.03832 0.00922 D31 2.83909 0.00294 0.00000 0.04524 0.04533 2.88442 D32 -1.68722 -0.00026 0.00000 0.00716 0.00727 -1.67995 D33 1.69176 -0.00211 0.00001 -0.01165 -0.01167 1.68010 D34 -2.91565 -0.00092 0.00003 0.01790 0.01791 -2.89774 D35 -0.04746 0.00154 0.00001 0.02485 0.02492 -0.02254 D36 1.70942 -0.00166 0.00002 -0.01323 -0.01314 1.69628 D37 0.05412 0.00025 0.00000 0.01512 0.01524 0.06935 D38 2.11170 0.00085 0.00000 0.01627 0.01619 2.12789 D39 -2.04656 0.00077 0.00000 0.02476 0.02485 -2.02171 D40 -1.91744 0.00065 -0.00001 -0.00500 -0.00506 -1.92250 D41 0.35110 -0.00027 0.00000 0.00720 0.00719 0.35829 D42 1.46282 -0.00080 0.00000 -0.02753 -0.02735 1.43546 D43 0.91631 -0.00038 -0.00001 0.00859 0.00834 0.92465 D44 -1.21265 -0.00038 -0.00001 -0.01302 -0.01320 -1.22585 D45 -1.20629 -0.00085 -0.00001 -0.00945 -0.00949 -1.21578 D46 2.94794 -0.00085 -0.00002 -0.03105 -0.03103 2.91690 Item Value Threshold Converged? Maximum Force 0.005130 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.047544 0.001800 NO RMS Displacement 0.014248 0.001200 NO Predicted change in Energy=-3.413597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698408 1.609615 0.400289 2 6 0 -0.745137 1.634269 0.393834 3 6 0 -1.464378 0.573300 -0.043111 4 6 0 -0.695365 -0.953197 1.419073 5 6 0 0.658833 -0.952538 1.408681 6 6 0 1.386021 0.529974 -0.045054 7 1 0 1.201437 2.422471 0.924006 8 1 0 -1.226314 2.465911 0.908049 9 1 0 -2.535314 0.525553 0.089707 10 1 0 -1.270555 -0.401472 2.151986 11 1 0 1.239123 -0.404346 2.141341 12 1 0 0.989289 -0.188451 -0.757546 13 1 0 1.235159 -1.671430 0.840098 14 1 0 -1.277893 -1.657003 0.845583 15 1 0 -1.087882 -0.172112 -0.734897 16 1 0 2.461215 0.454486 0.064750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443770 0.000000 3 C 2.438893 1.354210 0.000000 4 C 3.090070 2.783626 2.249346 0.000000 5 C 2.753733 3.113297 2.990637 1.354239 0.000000 6 C 1.355273 2.440066 2.850729 2.945443 2.199998 7 H 1.089978 2.165986 3.385457 3.903599 3.452538 8 H 2.166938 1.089760 2.131515 3.497620 3.935760 9 H 3.424706 2.127552 1.080196 2.709118 3.758592 10 H 3.315076 2.740694 2.409605 1.082776 2.139794 11 H 2.716555 3.338715 3.610615 2.136621 1.083532 12 H 2.158295 2.766987 2.666677 2.856671 2.320683 13 H 3.353624 3.879223 3.620273 2.139625 1.082702 14 H 3.843807 3.364577 2.408071 1.078691 2.136413 15 H 2.766592 2.157434 1.084415 2.324597 2.873152 16 H 2.134103 3.432329 3.928872 3.712111 2.652254 6 7 8 9 10 6 C 0.000000 7 H 2.134173 0.000000 8 H 3.388296 2.428192 0.000000 9 H 3.923652 4.272898 2.479547 0.000000 10 H 3.570991 3.948840 3.125895 2.590749 0.000000 11 H 2.382196 3.078022 3.979669 4.395484 2.509702 12 H 1.086819 3.112802 3.837804 3.694654 3.690210 13 H 2.377485 4.094900 4.814671 4.427898 3.100395 14 H 3.559851 4.774446 4.123710 2.629830 1.811933 15 H 2.662518 3.837291 3.110884 1.806036 2.901736 16 H 1.083420 2.489644 4.284257 4.997097 4.360657 11 12 13 14 15 11 H 0.000000 12 H 2.917631 0.000000 13 H 1.816246 2.193661 0.000000 14 H 3.095724 3.141144 2.513099 0.000000 15 H 3.706970 2.077359 3.181994 2.176907 0.000000 16 H 2.557994 1.804468 2.573694 4.364518 3.691633 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 1.141984 0.874192 -0.298829 2 6 0 1.347718 -0.554844 -0.297360 3 6 0 0.630594 -1.367465 0.514592 4 6 0 -1.419505 -0.853641 -0.255238 5 6 0 -1.584460 0.490506 -0.250515 6 6 0 0.234835 1.455646 0.523216 7 1 0 1.625791 1.439503 -1.095324 8 1 0 1.975539 -0.963360 -1.088897 9 1 0 0.670515 -2.442206 0.413793 10 1 0 -1.119461 -1.398593 -1.141469 11 1 0 -1.432187 1.091548 -1.139111 12 1 0 -0.104141 1.016222 1.457655 13 1 0 -2.100206 1.009087 0.547809 14 1 0 -1.774510 -1.482817 0.545813 15 1 0 0.162245 -1.043889 1.437578 16 1 0 -0.010577 2.508146 0.446956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3375623 3.7277330 2.3890303 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4746205656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998916 -0.000360 -0.000213 -0.046554 Ang= -5.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106889645167 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000593849 -0.000931002 -0.000877696 2 6 0.000980701 -0.002284990 0.000640586 3 6 -0.007834357 0.014849402 -0.012973400 4 6 0.008727474 -0.012739350 0.013469599 5 6 -0.008595595 -0.014333189 0.014813632 6 6 0.009613518 0.015716938 -0.015925280 7 1 0.000188649 -0.000007568 -0.000396293 8 1 -0.000061919 0.000342483 -0.000340001 9 1 -0.001181127 -0.000540821 -0.000164169 10 1 0.000602886 0.000073888 0.000011139 11 1 -0.000295687 -0.000359380 0.000356871 12 1 -0.000735597 0.001267921 0.000969268 13 1 -0.000367202 -0.000328313 0.000116897 14 1 -0.000704367 -0.001440167 -0.000619671 15 1 0.000592228 0.000848471 0.000272473 16 1 -0.000335756 -0.000134323 0.000646047 ------------------------------------------------------------------- Cartesian Forces: Max 0.015925280 RMS 0.006424785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012809484 RMS 0.002254277 Search for a local minimum. Step number 18 out of a maximum of 100 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 14 16 15 17 18 DE= -2.02D-04 DEPred=-3.41D-04 R= 5.91D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.2858D+00 5.2873D-01 Trust test= 5.91D-01 RLast= 1.76D-01 DXMaxT set to 7.65D-01 ITU= 1 0 -1 0 0 1 0 -1 1 0 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00413 0.00469 0.00734 0.00904 0.01041 Eigenvalues --- 0.01135 0.01409 0.01488 0.01574 0.01741 Eigenvalues --- 0.02079 0.02131 0.02549 0.02988 0.03366 Eigenvalues --- 0.03765 0.04235 0.04777 0.05222 0.05557 Eigenvalues --- 0.06439 0.06980 0.07503 0.10335 0.10628 Eigenvalues --- 0.11361 0.18913 0.19148 0.20159 0.21837 Eigenvalues --- 0.23347 0.23890 0.24216 0.25242 0.26460 Eigenvalues --- 0.27684 0.41384 0.63342 0.74751 0.91879 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-7.17919509D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71962 0.28038 Iteration 1 RMS(Cart)= 0.00856408 RMS(Int)= 0.00009754 Iteration 2 RMS(Cart)= 0.00008658 RMS(Int)= 0.00005465 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005465 Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000505 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72833 0.00073 -0.00027 0.00063 0.00032 2.72865 R2 2.56110 -0.00095 0.00012 -0.00207 -0.00200 2.55909 R3 2.05976 -0.00011 -0.00035 0.00170 0.00135 2.06111 R4 2.55909 -0.00018 -0.00019 0.00030 0.00013 2.55921 R5 2.05935 0.00013 0.00056 0.00046 0.00102 2.06037 R6 4.25065 0.01043 0.00000 0.00000 -0.00001 4.25064 R7 2.04127 -0.00127 -0.00027 0.00199 0.00168 2.04295 R8 4.55059 0.00555 0.00660 -0.00155 0.00509 4.55568 R9 2.04925 -0.00055 0.00069 -0.00143 -0.00073 2.04851 R10 2.55914 -0.00187 0.00205 -0.00606 -0.00398 2.55516 R11 5.11949 0.00513 0.00453 0.00817 0.01279 5.13228 R12 2.04615 -0.00028 0.00066 -0.00260 -0.00195 2.04420 R13 2.03843 0.00017 0.00164 0.00707 0.00869 2.04712 R14 4.15739 0.01281 0.00000 0.00000 0.00001 4.15740 R15 2.04758 -0.00010 0.00079 -0.00255 -0.00176 2.04582 R16 2.04601 -0.00209 0.00245 -0.00454 -0.00206 2.04395 R17 5.01203 0.00488 0.00207 -0.01109 -0.00899 5.00304 R18 2.05379 -0.00121 0.00022 -0.00498 -0.00476 2.04903 R19 4.49280 0.00544 0.01315 -0.00683 0.00629 4.49909 R20 2.04737 -0.00295 -0.00182 -0.00176 -0.00358 2.04378 A1 2.11696 0.00049 -0.00137 0.01419 0.01274 2.12971 A2 2.03851 -0.00021 0.00047 -0.00476 -0.00425 2.03426 A3 2.11510 -0.00040 0.00115 -0.00944 -0.00826 2.10684 A4 2.11659 0.00107 0.00589 0.00090 0.00676 2.12335 A5 2.04025 -0.00067 -0.00179 -0.00199 -0.00382 2.03642 A6 2.11254 -0.00048 -0.00287 0.00292 0.00004 2.11258 A7 2.11943 0.00130 0.00516 0.01234 0.01749 2.13692 A8 2.17174 -0.00028 -0.00215 -0.00968 -0.01188 2.15986 A9 2.16515 -0.00120 -0.01050 -0.00734 -0.01785 2.14731 A10 1.56126 -0.00181 0.00056 0.00174 0.00235 1.56361 A11 1.97389 0.00021 0.00467 -0.00330 0.00140 1.97529 A12 1.12841 0.00074 0.00441 -0.00324 0.00103 1.12944 A13 2.31192 -0.00058 -0.00375 0.01267 0.00885 2.32077 A14 2.13666 -0.00085 -0.00504 0.00727 0.00223 2.13889 A15 2.13679 0.00134 0.00171 -0.00643 -0.00475 2.13204 A16 1.25900 0.00117 0.00820 -0.00879 -0.00059 1.25840 A17 1.29583 -0.00176 0.00127 -0.00286 -0.00156 1.29427 A18 1.98827 -0.00024 0.00216 -0.00109 0.00113 1.98940 A19 1.91339 -0.00049 0.00506 -0.00344 0.00159 1.91498 A20 2.13010 -0.00024 -0.00227 -0.00117 -0.00347 2.12663 A21 2.13648 0.00096 -0.00309 0.00019 -0.00286 2.13362 A22 2.32361 -0.00126 0.00430 -0.00247 0.00175 2.32536 A23 1.49959 0.00105 -0.00848 0.01403 0.00555 1.50515 A24 1.98881 -0.00019 0.00477 -0.00094 0.00380 1.99261 A25 1.27687 0.00097 -0.00609 0.00702 0.00093 1.27780 A26 1.29159 -0.00180 0.00662 0.00187 0.00855 1.30014 A27 1.72337 0.00024 -0.00017 -0.00110 -0.00139 1.72198 A28 2.16134 -0.00080 -0.00588 -0.00946 -0.01539 2.14594 A29 2.19332 -0.00102 -0.00092 -0.00214 -0.00322 2.19010 A30 2.12435 0.00045 0.00099 0.00305 0.00404 2.12839 A31 1.43749 -0.00025 -0.00098 -0.01291 -0.01392 1.42357 A32 1.16890 0.00048 0.00090 -0.01319 -0.01238 1.15652 A33 1.96346 0.00117 0.00455 0.01167 0.01615 1.97961 A34 1.53151 -0.00173 0.00235 -0.00004 0.00236 1.53387 A35 0.94112 0.00272 -0.00214 -0.00355 -0.00574 0.93538 A36 1.19580 0.00268 -0.00297 0.00038 -0.00261 1.19319 D1 0.01349 0.00001 -0.00577 -0.01931 -0.02514 -0.01165 D2 2.97903 -0.00053 0.00246 -0.00750 -0.00517 2.97386 D3 -2.96002 0.00090 -0.00761 -0.01819 -0.02580 -2.98582 D4 0.00552 0.00036 0.00063 -0.00638 -0.00584 -0.00031 D5 -1.08418 0.00049 0.00659 0.01486 0.02145 -1.06272 D6 0.42777 0.00026 0.00464 -0.00257 0.00215 0.42992 D7 -1.04433 0.00074 0.00778 0.02299 0.03079 -1.01354 D8 -3.01220 0.00398 0.00396 0.02197 0.02602 -2.98618 D9 1.88197 -0.00041 0.00843 0.01428 0.02264 1.90461 D10 -2.88927 -0.00064 0.00648 -0.00315 0.00333 -2.88594 D11 1.92182 -0.00016 0.00962 0.02241 0.03197 1.95379 D12 -0.04605 0.00308 0.00580 0.02138 0.02721 -0.01885 D13 2.97557 -0.00205 0.00765 0.00674 0.01429 2.98986 D14 0.98730 -0.00030 0.00362 0.00085 0.00447 0.99177 D15 -0.41963 -0.00044 0.00503 0.01501 0.01990 -0.39972 D16 0.01730 -0.00148 -0.00105 -0.00505 -0.00619 0.01111 D17 -1.97097 0.00027 -0.00508 -0.01094 -0.01601 -1.98698 D18 2.90529 0.00013 -0.00367 0.00322 -0.00058 2.90471 D19 -1.88895 0.00054 -0.00199 0.00536 0.00334 -1.88561 D20 0.39851 -0.00059 -0.00158 0.00076 -0.00082 0.39769 D21 1.48059 -0.00069 0.00252 -0.00122 0.00115 1.48174 D22 0.11471 0.00071 -0.00017 0.00821 0.00794 0.12264 D23 -2.13223 0.00071 -0.00632 -0.00448 -0.01082 -2.14305 D24 2.12613 -0.00032 -0.01024 -0.00060 -0.01091 2.11522 D25 -0.03659 -0.00034 0.00250 0.00650 0.00904 -0.02755 D26 1.66876 0.00054 -0.00579 0.02133 0.01556 1.68433 D27 -1.73922 0.00303 -0.00776 0.01220 0.00447 -1.73475 D28 -0.02041 0.00021 0.00291 0.01342 0.01636 -0.00404 D29 -1.69613 -0.00089 -0.00245 0.00379 0.00134 -1.69479 D30 0.00922 -0.00001 -0.01074 0.01862 0.00787 0.01709 D31 2.88442 0.00248 -0.01271 0.00949 -0.00322 2.88119 D32 -1.67995 -0.00034 -0.00204 0.01071 0.00866 -1.67128 D33 1.68010 -0.00218 0.00327 0.00532 0.00857 1.68867 D34 -2.89774 -0.00130 -0.00502 0.02015 0.01510 -2.88263 D35 -0.02254 0.00119 -0.00699 0.01102 0.00401 -0.01853 D36 1.69628 -0.00163 0.00368 0.01224 0.01590 1.71218 D37 0.06935 0.00059 -0.00427 -0.01130 -0.01561 0.05374 D38 2.12789 0.00037 -0.00454 -0.00748 -0.01197 2.11592 D39 -2.02171 0.00044 -0.00697 -0.00245 -0.00944 -2.03115 D40 -1.92250 0.00125 0.00142 -0.01332 -0.01185 -1.93436 D41 0.35829 -0.00026 -0.00202 -0.00098 -0.00302 0.35528 D42 1.43546 0.00016 0.00767 -0.01304 -0.00541 1.43006 D43 0.92465 -0.00061 -0.00234 -0.01345 -0.01571 0.90894 D44 -1.22585 0.00024 0.00370 -0.00269 0.00107 -1.22478 D45 -1.21578 -0.00068 0.00266 -0.01701 -0.01434 -1.23012 D46 2.91690 0.00017 0.00870 -0.00625 0.00245 2.91935 Item Value Threshold Converged? Maximum Force 0.001477 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.041947 0.001800 NO RMS Displacement 0.008561 0.001200 NO Predicted change in Energy=-1.250474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696756 1.605817 0.392478 2 6 0 -0.746989 1.627965 0.401267 3 6 0 -1.476726 0.575976 -0.040174 4 6 0 -0.691700 -0.948340 1.415753 5 6 0 0.660385 -0.952426 1.405088 6 6 0 1.395801 0.531047 -0.043523 7 1 0 1.200136 2.428498 0.901809 8 1 0 -1.220618 2.464273 0.916065 9 1 0 -2.549019 0.520486 0.085737 10 1 0 -1.266286 -0.397126 2.148003 11 1 0 1.239096 -0.412621 2.143821 12 1 0 0.991967 -0.190044 -0.745416 13 1 0 1.230865 -1.674774 0.837064 14 1 0 -1.274959 -1.658448 0.842106 15 1 0 -1.089772 -0.162333 -0.733197 16 1 0 2.467710 0.457080 0.079906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443942 0.000000 3 C 2.443723 1.354277 0.000000 4 C 3.081983 2.769402 2.249340 0.000000 5 C 2.751601 3.105926 2.998672 1.352133 0.000000 6 C 1.354213 2.447983 2.872880 2.945460 2.200001 7 H 1.090694 2.163953 3.388917 3.904641 3.460530 8 H 2.165044 1.090299 2.132053 3.489322 3.930795 9 H 3.436145 2.138546 1.081085 2.715884 3.769672 10 H 3.308653 2.724289 2.404024 1.081746 2.138303 11 H 2.726798 3.338416 3.622547 2.131912 1.082600 12 H 2.146408 2.764780 2.679290 2.842604 2.305610 13 H 3.353387 3.874262 3.628563 2.135144 1.081612 14 H 3.839955 3.357619 2.410763 1.083289 2.135643 15 H 2.754121 2.147016 1.084027 2.322554 2.873945 16 H 2.133910 3.436354 3.948053 3.706961 2.647497 6 7 8 9 10 6 C 0.000000 7 H 2.128910 0.000000 8 H 3.391729 2.421061 0.000000 9 H 3.946951 4.285166 2.496477 0.000000 10 H 3.570854 3.952264 3.115664 2.596219 0.000000 11 H 2.387371 3.100979 3.979208 4.410919 2.505433 12 H 1.084300 3.100556 3.834247 3.705974 3.676202 13 H 2.380815 4.103898 4.811207 4.435220 3.096241 14 H 3.565275 4.778367 4.123742 2.634972 1.815591 15 H 2.671049 3.824831 3.104230 1.807289 2.896135 16 H 1.081523 2.483698 4.281559 5.017132 4.353093 11 12 13 14 15 11 H 0.000000 12 H 2.908316 0.000000 13 H 1.816787 2.183056 0.000000 14 H 3.093060 3.132952 2.505882 0.000000 15 H 3.709920 2.081960 3.184110 2.180421 0.000000 16 H 2.554529 1.810454 2.578347 4.366231 3.701417 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 1.117889 0.902891 -0.290482 2 6 0 1.354074 -0.521564 -0.301093 3 6 0 0.670184 -1.361552 0.511792 4 6 0 -1.390694 -0.887177 -0.254550 5 6 0 -1.595748 0.449304 -0.248726 6 6 0 0.194144 1.471602 0.520170 7 1 0 1.601049 1.483129 -1.077561 8 1 0 1.996001 -0.905441 -1.094390 9 1 0 0.734861 -2.436880 0.421070 10 1 0 -1.075901 -1.423846 -1.139461 11 1 0 -1.468976 1.050561 -1.140041 12 1 0 -0.138711 1.015754 1.445977 13 1 0 -2.128195 0.948014 0.549819 14 1 0 -1.734618 -1.526767 0.549288 15 1 0 0.198157 -1.038729 1.432709 16 1 0 -0.082766 2.513173 0.429930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3166755 3.7455817 2.3854314 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4783476452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.000145 0.000020 -0.013177 Ang= -1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106826927706 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098815 0.001322391 0.000899615 2 6 -0.000584525 -0.000983067 -0.001017981 3 6 -0.005681659 0.014608703 -0.012933840 4 6 0.005244517 -0.015329192 0.012614279 5 6 -0.007305668 -0.014990001 0.015772837 6 6 0.006824442 0.015041145 -0.015152927 7 1 -0.000071697 0.000122456 0.000044050 8 1 -0.000058577 -0.000025968 -0.000012370 9 1 0.000073965 0.000242958 0.000347063 10 1 0.000259497 0.000224840 0.000315141 11 1 0.000447320 0.000255690 0.000219232 12 1 0.000048350 -0.000222953 -0.000569521 13 1 0.000350637 -0.000492629 -0.000242543 14 1 0.000101958 0.000295633 0.000292020 15 1 -0.000084901 -0.000107585 -0.000366522 16 1 0.000337526 0.000037576 -0.000208534 ------------------------------------------------------------------- Cartesian Forces: Max 0.015772837 RMS 0.006243020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012966190 RMS 0.002289551 Search for a local minimum. Step number 19 out of a maximum of 100 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 14 16 15 17 18 19 DE= -6.27D-05 DEPred=-1.25D-04 R= 5.02D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.2858D+00 3.3031D-01 Trust test= 5.02D-01 RLast= 1.10D-01 DXMaxT set to 7.65D-01 ITU= 1 1 0 -1 0 0 1 0 -1 1 0 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00409 0.00472 0.00731 0.00912 0.01019 Eigenvalues --- 0.01153 0.01411 0.01500 0.01670 0.01762 Eigenvalues --- 0.02084 0.02342 0.02568 0.02980 0.03329 Eigenvalues --- 0.03799 0.04438 0.04976 0.05235 0.05782 Eigenvalues --- 0.06592 0.06986 0.08003 0.10380 0.10654 Eigenvalues --- 0.11904 0.18980 0.19135 0.20124 0.21788 Eigenvalues --- 0.23402 0.23890 0.24448 0.25257 0.26467 Eigenvalues --- 0.27685 0.43043 0.64394 0.74574 0.90872 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-3.71836594D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60526 0.29710 0.09763 Iteration 1 RMS(Cart)= 0.00518394 RMS(Int)= 0.00004889 Iteration 2 RMS(Cart)= 0.00003912 RMS(Int)= 0.00002459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002459 Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72865 0.00038 -0.00022 -0.00204 -0.00229 2.72637 R2 2.55909 0.00107 0.00083 0.00020 0.00102 2.56011 R3 2.06111 0.00008 -0.00066 -0.00018 -0.00083 2.06028 R4 2.55921 -0.00071 -0.00012 -0.00051 -0.00064 2.55857 R5 2.06037 0.00000 -0.00021 0.00054 0.00033 2.06070 R6 4.25064 0.01089 0.00000 0.00000 0.00001 4.25065 R7 2.04295 -0.00199 -0.00076 0.00252 0.00177 2.04472 R8 4.55568 0.00558 0.00029 0.02218 0.02244 4.57812 R9 2.04851 0.00028 0.00053 -0.00025 0.00028 2.04879 R10 2.55516 0.00034 0.00228 0.00142 0.00372 2.55888 R11 5.13228 0.00464 -0.00347 -0.00978 -0.01328 5.11900 R12 2.04420 0.00019 0.00100 0.00016 0.00116 2.04536 R13 2.04712 -0.00185 -0.00286 0.00105 -0.00180 2.04532 R14 4.15740 0.01297 0.00000 0.00000 0.00000 4.15740 R15 2.04582 0.00052 0.00097 0.00020 0.00116 2.04698 R16 2.04395 -0.00171 0.00166 0.00066 0.00232 2.04627 R17 5.00304 0.00505 0.00427 -0.00538 -0.00112 5.00193 R18 2.04903 0.00050 0.00196 -0.00064 0.00132 2.05035 R19 4.49909 0.00574 0.00209 -0.00160 0.00048 4.49957 R20 2.04378 -0.00242 0.00078 0.00084 0.00162 2.04541 A1 2.12971 -0.00055 -0.00551 -0.00200 -0.00751 2.12220 A2 2.03426 -0.00001 0.00184 0.00213 0.00397 2.03823 A3 2.10684 0.00047 0.00366 0.00024 0.00391 2.11075 A4 2.12335 0.00082 -0.00062 0.00005 -0.00055 2.12280 A5 2.03642 -0.00041 0.00089 -0.00036 0.00055 2.03698 A6 2.11258 -0.00052 -0.00102 0.00049 -0.00051 2.11207 A7 2.13692 0.00009 -0.00511 -0.00059 -0.00571 2.13121 A8 2.15986 0.00044 0.00394 0.00334 0.00726 2.16712 A9 2.14731 0.00007 0.00339 0.00222 0.00560 2.15290 A10 1.56361 -0.00173 -0.00074 -0.00582 -0.00655 1.55706 A11 1.97529 0.00005 0.00107 -0.00216 -0.00107 1.97422 A12 1.12944 0.00060 0.00113 0.00484 0.00595 1.13539 A13 2.32077 -0.00144 -0.00480 -0.00344 -0.00828 2.31249 A14 2.13889 -0.00081 -0.00263 -0.01072 -0.01342 2.12547 A15 2.13204 0.00143 0.00247 0.00174 0.00425 2.13628 A16 1.25840 0.00138 0.00309 -0.00350 -0.00055 1.25786 A17 1.29427 -0.00146 0.00106 0.00946 0.01053 1.30480 A18 1.98940 -0.00030 0.00031 0.00963 0.00996 1.99937 A19 1.91498 -0.00095 0.00113 0.00340 0.00455 1.91953 A20 2.12663 -0.00002 0.00058 0.00281 0.00336 2.12999 A21 2.13362 0.00105 0.00006 -0.00147 -0.00140 2.13222 A22 2.32536 -0.00162 0.00081 0.00446 0.00529 2.33065 A23 1.50515 0.00094 -0.00515 0.00533 0.00015 1.50530 A24 1.99261 -0.00033 0.00016 -0.00360 -0.00343 1.98917 A25 1.27780 0.00081 -0.00249 0.00396 0.00144 1.27924 A26 1.30014 -0.00189 -0.00107 -0.00228 -0.00335 1.29679 A27 1.72198 0.00102 0.00049 0.00107 0.00157 1.72356 A28 2.14594 0.00007 0.00403 -0.00221 0.00184 2.14778 A29 2.19010 -0.00016 0.00095 0.00146 0.00244 2.19254 A30 2.12839 0.00006 -0.00125 0.00155 0.00029 2.12868 A31 1.42357 -0.00006 0.00515 0.00161 0.00678 1.43035 A32 1.15652 0.00041 0.00520 0.00283 0.00802 1.16455 A33 1.97961 0.00045 -0.00479 0.00077 -0.00399 1.97562 A34 1.53387 -0.00198 -0.00012 -0.00440 -0.00452 1.52936 A35 0.93538 0.00309 0.00152 0.00485 0.00637 0.94174 A36 1.19319 0.00297 0.00000 -0.00977 -0.00977 1.18342 D1 -0.01165 0.00049 0.00791 0.00144 0.00938 -0.00227 D2 2.97386 -0.00031 0.00290 0.00280 0.00573 2.97959 D3 -2.98582 0.00100 0.00754 -0.00108 0.00647 -2.97935 D4 -0.00031 0.00020 0.00252 0.00028 0.00282 0.00250 D5 -1.06272 -0.00013 -0.00617 0.00082 -0.00535 -1.06807 D6 0.42992 0.00046 0.00077 0.00320 0.00396 0.43388 D7 -1.01354 -0.00003 -0.00944 -0.00004 -0.00947 -1.02301 D8 -2.98618 0.00317 -0.00889 0.00384 -0.00506 -2.99124 D9 1.90461 -0.00071 -0.00600 0.00361 -0.00238 1.90223 D10 -2.88594 -0.00012 0.00094 0.00599 0.00693 -2.87900 D11 1.95379 -0.00062 -0.00927 0.00275 -0.00649 1.94730 D12 -0.01885 0.00259 -0.00872 0.00663 -0.00209 -0.02094 D13 2.98986 -0.00196 -0.00298 -0.00558 -0.00854 2.98132 D14 0.99177 0.00022 -0.00050 0.00079 0.00031 0.99208 D15 -0.39972 -0.00086 -0.00610 -0.00863 -0.01473 -0.41446 D16 0.01111 -0.00115 0.00208 -0.00693 -0.00482 0.00628 D17 -1.98698 0.00103 0.00455 -0.00055 0.00403 -1.98296 D18 2.90471 -0.00004 -0.00105 -0.00997 -0.01102 2.89369 D19 -1.88561 -0.00012 -0.00201 -0.00083 -0.00285 -1.88845 D20 0.39769 -0.00094 -0.00023 -0.00166 -0.00188 0.39582 D21 1.48174 -0.00113 0.00042 0.00138 0.00181 1.48355 D22 0.12264 -0.00011 -0.00319 -0.00232 -0.00552 0.11712 D23 -2.14305 0.00103 0.00207 0.00167 0.00375 -2.13930 D24 2.11522 0.00020 0.00074 0.00219 0.00295 2.11817 D25 -0.02755 -0.00040 -0.00270 -0.00577 -0.00843 -0.03598 D26 1.68433 0.00014 -0.00816 0.00451 -0.00361 1.68072 D27 -1.73475 0.00324 -0.00447 -0.00619 -0.01065 -1.74540 D28 -0.00404 0.00008 -0.00544 -0.00781 -0.01326 -0.01731 D29 -1.69479 -0.00068 -0.00138 0.01288 0.01147 -1.68332 D30 0.01709 -0.00014 -0.00685 0.02316 0.01629 0.03338 D31 2.88119 0.00296 -0.00315 0.01246 0.00926 2.89045 D32 -1.67128 -0.00020 -0.00413 0.01083 0.00664 -1.66464 D33 1.68867 -0.00233 -0.00225 0.00822 0.00600 1.69468 D34 -2.88263 -0.00179 -0.00771 0.01850 0.01083 -2.87181 D35 -0.01853 0.00131 -0.00402 0.00780 0.00379 -0.01474 D36 1.71218 -0.00185 -0.00499 0.00618 0.00117 1.71335 D37 0.05374 0.00093 0.00467 0.00563 0.01027 0.06401 D38 2.11592 0.00085 0.00314 -0.01265 -0.00952 2.10640 D39 -2.03115 0.00058 0.00130 -0.00469 -0.00338 -2.03453 D40 -1.93436 0.00203 0.00517 -0.00119 0.00393 -1.93042 D41 0.35528 -0.00030 0.00049 0.00055 0.00106 0.35634 D42 1.43006 0.00060 0.00481 -0.00295 0.00179 1.43185 D43 0.90894 -0.00033 0.00539 0.00315 0.00855 0.91749 D44 -1.22478 -0.00032 0.00087 0.00534 0.00620 -1.21858 D45 -1.23012 -0.00053 0.00659 -0.00242 0.00418 -1.22593 D46 2.91935 -0.00051 0.00206 -0.00023 0.00183 2.92118 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.023385 0.001800 NO RMS Displacement 0.005192 0.001200 NO Predicted change in Energy=-3.918975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698385 1.610181 0.396038 2 6 0 -0.744206 1.630238 0.398477 3 6 0 -1.469698 0.574588 -0.040179 4 6 0 -0.696848 -0.955876 1.415823 5 6 0 0.657202 -0.951756 1.404591 6 6 0 1.392464 0.532762 -0.043026 7 1 0 1.201971 2.431133 0.907009 8 1 0 -1.221903 2.466800 0.909458 9 1 0 -2.542327 0.519587 0.091011 10 1 0 -1.262551 -0.394273 2.148000 11 1 0 1.236368 -0.412349 2.144162 12 1 0 0.988544 -0.183005 -0.751365 13 1 0 1.231211 -1.673715 0.837290 14 1 0 -1.279342 -1.670823 0.849245 15 1 0 -1.087839 -0.162601 -0.737439 16 1 0 2.465216 0.454141 0.077694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442732 0.000000 3 C 2.441991 1.353940 0.000000 4 C 3.093750 2.779428 2.249346 0.000000 5 C 2.753615 3.105302 2.990115 1.354104 0.000000 6 C 1.354753 2.442281 2.862468 2.951188 2.200000 7 H 1.090253 2.165096 3.388471 3.916151 3.462412 8 H 2.164463 1.090474 2.131590 3.499543 3.932267 9 H 3.432878 2.135724 1.082021 2.708858 3.758635 10 H 3.306430 2.725464 2.402025 1.082359 2.132814 11 H 2.726902 3.338001 3.614994 2.136171 1.083217 12 H 2.148544 2.759059 2.668836 2.852118 2.312771 13 H 3.355977 3.874395 3.622116 2.137149 1.082839 14 H 3.857692 3.374398 2.422639 1.082339 2.139082 15 H 2.760094 2.150037 1.084175 2.327809 2.873365 16 H 2.135290 3.433146 3.938520 3.711790 2.646906 6 7 8 9 10 6 C 0.000000 7 H 2.131353 0.000000 8 H 3.388605 2.424137 0.000000 9 H 3.937095 4.282479 2.490986 0.000000 10 H 3.564981 3.949284 3.117913 2.589241 0.000000 11 H 2.387759 3.101148 3.982096 4.400281 2.498988 12 H 1.084997 3.103139 3.829605 3.697335 3.676734 13 H 2.381072 4.105545 4.813195 4.427991 3.094152 14 H 3.576378 4.794402 4.138460 2.639687 1.821160 15 H 2.667890 3.830782 3.105478 1.807553 2.899992 16 H 1.082382 2.488383 4.282227 5.007988 4.347668 11 12 13 14 15 11 H 0.000000 12 H 2.915148 0.000000 13 H 1.816311 2.192015 0.000000 14 H 3.096670 3.149422 2.510583 0.000000 15 H 3.710517 2.076530 3.184530 2.197492 0.000000 16 H 2.555613 1.809379 2.574398 4.374068 3.697162 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 1.157433 0.857552 -0.293516 2 6 0 1.334226 -0.574299 -0.298572 3 6 0 0.610174 -1.381959 0.511728 4 6 0 -1.432689 -0.833889 -0.253704 5 6 0 -1.574160 0.512798 -0.249436 6 6 0 0.256786 1.458598 0.520692 7 1 0 1.662928 1.417739 -1.080483 8 1 0 1.962413 -0.987816 -1.088203 9 1 0 0.628415 -2.459494 0.415002 10 1 0 -1.131186 -1.372583 -1.142752 11 1 0 -1.422265 1.109394 -1.140704 12 1 0 -0.088357 1.016985 1.449709 13 1 0 -2.086346 1.036134 0.548265 14 1 0 -1.811008 -1.459303 0.544538 15 1 0 0.154390 -1.045262 1.436029 16 1 0 0.020399 2.511405 0.435445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3284214 3.7339865 2.3848311 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4566831591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 -0.000037 0.000237 0.020686 Ang= -2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106808331904 A.U. after 13 cycles NFock= 12 Conv=0.19D-08 -V/T= 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397984 0.000333542 0.000059534 2 6 -0.000617468 -0.000345607 -0.000186669 3 6 -0.007326889 0.013875860 -0.013091967 4 6 0.008185340 -0.013077652 0.012905692 5 6 -0.008104164 -0.016073669 0.014940961 6 6 0.007975843 0.014958446 -0.015093636 7 1 -0.000030014 0.000010177 0.000091388 8 1 -0.000071313 -0.000089541 0.000052296 9 1 0.000238480 0.000097525 0.000041318 10 1 -0.000548936 -0.000501075 0.000116347 11 1 -0.000151036 0.000342859 -0.000160243 12 1 -0.000118726 -0.000042732 -0.000006980 13 1 -0.000042797 -0.000171767 0.000038473 14 1 0.000065517 0.000586063 0.000167358 15 1 0.000215139 0.000002232 0.000147178 16 1 -0.000066959 0.000095340 -0.000021050 ------------------------------------------------------------------- Cartesian Forces: Max 0.016073669 RMS 0.006269643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012664012 RMS 0.002228330 Search for a local minimum. Step number 20 out of a maximum of 100 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 14 16 15 17 18 19 20 DE= -1.86D-05 DEPred=-3.92D-05 R= 4.75D-01 Trust test= 4.75D-01 RLast= 6.51D-02 DXMaxT set to 7.65D-01 ITU= 0 1 1 0 -1 0 0 1 0 -1 1 0 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00406 0.00621 0.00769 0.00941 0.01120 Eigenvalues --- 0.01241 0.01439 0.01571 0.01722 0.01939 Eigenvalues --- 0.02096 0.02446 0.02595 0.03041 0.03402 Eigenvalues --- 0.03803 0.04569 0.05140 0.05302 0.06159 Eigenvalues --- 0.06596 0.06976 0.08023 0.10385 0.10673 Eigenvalues --- 0.11644 0.18828 0.19120 0.20477 0.21927 Eigenvalues --- 0.23398 0.23847 0.24481 0.25285 0.26454 Eigenvalues --- 0.27693 0.42821 0.63357 0.74953 0.90549 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-2.25897787D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40768 0.34449 0.17156 0.07627 Iteration 1 RMS(Cart)= 0.00258731 RMS(Int)= 0.00001544 Iteration 2 RMS(Cart)= 0.00001171 RMS(Int)= 0.00000810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000810 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72637 0.00116 0.00120 -0.00004 0.00116 2.72753 R2 2.56011 0.00064 -0.00008 0.00107 0.00100 2.56112 R3 2.06028 0.00004 0.00006 -0.00017 -0.00010 2.06018 R4 2.55857 -0.00004 0.00029 -0.00115 -0.00086 2.55771 R5 2.06070 -0.00001 -0.00030 0.00049 0.00020 2.06089 R6 4.25065 0.01069 0.00000 0.00000 -0.00001 4.25064 R7 2.04472 -0.00232 -0.00154 0.00084 -0.00071 2.04402 R8 4.57812 0.00515 -0.01276 -0.00400 -0.01677 4.56136 R9 2.04879 -0.00002 0.00020 -0.00028 -0.00008 2.04872 R10 2.55888 -0.00130 -0.00066 -0.00104 -0.00171 2.55718 R11 5.11900 0.00474 0.00593 -0.00335 0.00258 5.12158 R12 2.04536 0.00011 -0.00002 0.00000 -0.00002 2.04534 R13 2.04532 -0.00178 -0.00064 0.00002 -0.00063 2.04470 R14 4.15740 0.01266 0.00000 0.00000 0.00001 4.15740 R15 2.04698 -0.00002 -0.00004 0.00038 0.00034 2.04732 R16 2.04627 -0.00205 -0.00020 0.00066 0.00046 2.04673 R17 5.00193 0.00493 0.00345 0.00052 0.00397 5.00590 R18 2.05035 0.00008 0.00046 -0.00039 0.00007 2.05042 R19 4.49957 0.00539 0.00173 0.00202 0.00374 4.50331 R20 2.04541 -0.00275 -0.00057 0.00040 -0.00016 2.04524 A1 2.12220 0.00007 0.00092 -0.00153 -0.00061 2.12159 A2 2.03823 -0.00024 -0.00117 0.00082 -0.00035 2.03788 A3 2.11075 0.00007 0.00005 0.00070 0.00075 2.11150 A4 2.12280 0.00039 0.00025 0.00080 0.00105 2.12386 A5 2.03698 -0.00018 0.00013 -0.00044 -0.00029 2.03669 A6 2.11207 -0.00032 -0.00049 -0.00044 -0.00091 2.11115 A7 2.13121 0.00045 0.00045 -0.00074 -0.00028 2.13093 A8 2.16712 -0.00001 -0.00194 0.00039 -0.00156 2.16556 A9 2.15290 -0.00032 -0.00175 -0.00037 -0.00211 2.15079 A10 1.55706 -0.00151 0.00345 -0.00225 0.00119 1.55825 A11 1.97422 0.00014 0.00156 0.00152 0.00307 1.97729 A12 1.13539 0.00050 -0.00258 0.00120 -0.00136 1.13403 A13 2.31249 -0.00092 0.00169 0.00088 0.00258 2.31507 A14 2.12547 0.00000 0.00602 0.00098 0.00701 2.13248 A15 2.13628 0.00113 -0.00087 0.00097 0.00009 2.13637 A16 1.25786 0.00089 0.00270 0.00013 0.00283 1.26068 A17 1.30480 -0.00156 -0.00550 -0.00220 -0.00771 1.29709 A18 1.99937 -0.00086 -0.00559 -0.00190 -0.00748 1.99189 A19 1.91953 -0.00078 -0.00171 -0.00037 -0.00209 1.91744 A20 2.12999 -0.00027 -0.00175 0.00063 -0.00111 2.12888 A21 2.13222 0.00114 0.00070 -0.00033 0.00039 2.13261 A22 2.33065 -0.00153 -0.00240 -0.00035 -0.00274 2.32791 A23 1.50530 0.00085 -0.00377 0.00136 -0.00241 1.50289 A24 1.98917 -0.00018 0.00239 -0.00086 0.00154 1.99071 A25 1.27924 0.00083 -0.00274 0.00088 -0.00186 1.27737 A26 1.29679 -0.00182 0.00167 0.00086 0.00253 1.29932 A27 1.72356 0.00064 -0.00063 0.00073 0.00011 1.72367 A28 2.14778 -0.00006 0.00113 -0.00196 -0.00082 2.14696 A29 2.19254 -0.00059 -0.00090 0.00068 -0.00020 2.19235 A30 2.12868 0.00015 -0.00091 0.00021 -0.00069 2.12799 A31 1.43035 -0.00018 -0.00083 -0.00117 -0.00199 1.42835 A32 1.16455 0.00035 -0.00144 -0.00045 -0.00190 1.16265 A33 1.97562 0.00058 -0.00040 0.00176 0.00136 1.97699 A34 1.52936 -0.00175 0.00273 0.00018 0.00290 1.53226 A35 0.94174 0.00291 -0.00293 0.00165 -0.00128 0.94047 A36 1.18342 0.00304 0.00563 0.00176 0.00738 1.19080 D1 -0.00227 0.00030 -0.00089 0.00013 -0.00075 -0.00302 D2 2.97959 -0.00050 -0.00144 -0.00045 -0.00188 2.97771 D3 -2.97935 0.00099 0.00049 0.00007 0.00058 -2.97877 D4 0.00250 0.00019 -0.00005 -0.00050 -0.00055 0.00195 D5 -1.06807 0.00011 -0.00035 -0.00009 -0.00045 -1.06852 D6 0.43388 0.00031 -0.00162 -0.00123 -0.00285 0.43103 D7 -1.02301 0.00021 0.00009 0.00026 0.00037 -1.02264 D8 -2.99124 0.00338 -0.00237 -0.00091 -0.00329 -2.99453 D9 1.90223 -0.00063 -0.00191 -0.00003 -0.00194 1.90029 D10 -2.87900 -0.00044 -0.00317 -0.00118 -0.00435 -2.88335 D11 1.94730 -0.00054 -0.00146 0.00031 -0.00113 1.94617 D12 -0.02094 0.00263 -0.00393 -0.00085 -0.00479 -0.02572 D13 2.98132 -0.00199 0.00360 -0.00324 0.00036 2.98168 D14 0.99208 -0.00008 -0.00031 0.00064 0.00033 0.99241 D15 -0.41446 -0.00056 0.00516 -0.00096 0.00422 -0.41024 D16 0.00628 -0.00118 0.00411 -0.00265 0.00146 0.00775 D17 -1.98296 0.00074 0.00020 0.00123 0.00143 -1.98152 D18 2.89369 0.00026 0.00567 -0.00036 0.00532 2.89901 D19 -1.88845 0.00012 0.00032 0.00211 0.00245 -1.88601 D20 0.39582 -0.00089 0.00089 0.00038 0.00126 0.39708 D21 1.48355 -0.00110 -0.00067 0.00025 -0.00041 1.48314 D22 0.11712 0.00014 0.00126 -0.00158 -0.00032 0.11680 D23 -2.13930 0.00086 -0.00126 0.00113 -0.00014 -2.13943 D24 2.11817 0.00002 -0.00183 -0.00148 -0.00331 2.11486 D25 -0.03598 -0.00021 0.00344 0.00086 0.00429 -0.03169 D26 1.68072 0.00022 -0.00329 0.00262 -0.00068 1.68003 D27 -1.74540 0.00323 0.00309 0.00009 0.00316 -1.74224 D28 -0.01731 0.00034 0.00459 0.00084 0.00543 -0.01188 D29 -1.68332 -0.00092 -0.00779 -0.00088 -0.00867 -1.69199 D30 0.03338 -0.00050 -0.01452 0.00088 -0.01365 0.01973 D31 2.89045 0.00251 -0.00814 -0.00166 -0.00980 2.88065 D32 -1.66464 -0.00037 -0.00664 -0.00090 -0.00753 -1.67218 D33 1.69468 -0.00222 -0.00479 -0.00091 -0.00569 1.68899 D34 -2.87181 -0.00180 -0.01152 0.00085 -0.01067 -2.88247 D35 -0.01474 0.00121 -0.00514 -0.00168 -0.00682 -0.02156 D36 1.71335 -0.00167 -0.00363 -0.00092 -0.00455 1.70880 D37 0.06401 0.00049 -0.00338 0.00072 -0.00266 0.06135 D38 2.10640 0.00117 0.00737 0.00225 0.00963 2.11603 D39 -2.03453 0.00055 0.00244 0.00118 0.00362 -2.03091 D40 -1.93042 0.00142 0.00099 0.00097 0.00197 -1.92845 D41 0.35634 -0.00041 -0.00043 0.00088 0.00045 0.35679 D42 1.43185 0.00012 0.00236 0.00062 0.00299 1.43484 D43 0.91749 -0.00046 -0.00181 -0.00054 -0.00234 0.91515 D44 -1.21858 -0.00034 -0.00293 0.00161 -0.00132 -1.21990 D45 -1.22593 -0.00039 0.00180 -0.00170 0.00010 -1.22583 D46 2.92118 -0.00026 0.00068 0.00045 0.00113 2.92231 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.016413 0.001800 NO RMS Displacement 0.002588 0.001200 NO Predicted change in Energy=-1.557338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698452 1.609853 0.395913 2 6 0 -0.744765 1.629101 0.397815 3 6 0 -1.470452 0.574387 -0.041360 4 6 0 -0.694872 -0.952653 1.416779 5 6 0 0.658278 -0.952347 1.405064 6 6 0 1.392871 0.531967 -0.043107 7 1 0 1.201012 2.430575 0.908147 8 1 0 -1.222898 2.464687 0.910207 9 1 0 -2.542769 0.520181 0.089622 10 1 0 -1.265133 -0.398605 2.151154 11 1 0 1.238290 -0.410795 2.142667 12 1 0 0.987338 -0.184849 -0.749518 13 1 0 1.230534 -1.676249 0.838006 14 1 0 -1.279524 -1.662137 0.846205 15 1 0 -1.085644 -0.163465 -0.736229 16 1 0 2.465928 0.455380 0.075423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443346 0.000000 3 C 2.442855 1.353484 0.000000 4 C 3.090300 2.776010 2.249343 0.000000 5 C 2.754063 3.105954 2.992415 1.353201 0.000000 6 C 1.355285 2.442868 2.863638 2.948565 2.200003 7 H 1.090199 2.165374 3.388763 3.911434 3.462029 8 H 2.164907 1.090578 2.130727 3.494802 3.931898 9 H 3.433178 2.134832 1.081646 2.710223 3.761041 10 H 3.312166 2.730673 2.407486 1.082347 2.136070 11 H 2.724994 3.337393 3.616330 2.134863 1.083397 12 H 2.148586 2.758073 2.668081 2.848191 2.310748 13 H 3.358128 3.875682 3.624082 2.136764 1.083082 14 H 3.849815 3.364413 2.413766 1.082008 2.138038 15 H 2.758514 2.148383 1.084134 2.326148 2.872061 16 H 2.135297 3.433672 3.939909 3.711125 2.649007 6 7 8 9 10 6 C 0.000000 7 H 2.132231 0.000000 8 H 3.389169 2.424151 0.000000 9 H 3.937895 4.281995 2.489282 0.000000 10 H 3.570117 3.953631 3.120926 2.593538 0.000000 11 H 2.385436 3.098195 3.980553 4.402059 2.503468 12 H 1.085033 3.103860 3.828821 3.696333 3.678752 13 H 2.383051 4.107529 4.813719 4.429695 3.095980 14 H 3.570247 4.786146 4.127709 2.632625 1.816484 15 H 2.665911 3.829074 3.104315 1.809037 2.902497 16 H 1.082296 2.488942 4.282711 5.009136 4.354167 11 12 13 14 15 11 H 0.000000 12 H 2.911831 0.000000 13 H 1.817574 2.191723 0.000000 14 H 3.096137 3.141238 2.510112 0.000000 15 H 3.708084 2.073135 3.182988 2.188083 0.000000 16 H 2.555553 1.810152 2.579065 4.371087 3.695323 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 1.147824 0.869469 -0.294308 2 6 0 1.339239 -0.561122 -0.298551 3 6 0 0.625446 -1.376351 0.512510 4 6 0 -1.421669 -0.846950 -0.254692 5 6 0 -1.580536 0.496879 -0.248542 6 6 0 0.241031 1.461356 0.520673 7 1 0 1.646213 1.433765 -1.082795 8 1 0 1.969765 -0.968687 -1.089555 9 1 0 0.655744 -2.453235 0.415765 10 1 0 -1.122401 -1.387998 -1.143050 11 1 0 -1.433016 1.096122 -1.138988 12 1 0 -0.100217 1.014416 1.448622 13 1 0 -2.099260 1.012905 0.550026 14 1 0 -1.785970 -1.477575 0.545519 15 1 0 0.164980 -1.041643 1.435162 16 1 0 -0.003851 2.512239 0.436749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3265873 3.7365717 2.3857634 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4670967751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000016 -0.000196 -0.005230 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106793557705 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330815 -0.000299585 -0.000112153 2 6 -0.000148276 0.000133330 0.000156974 3 6 -0.007046723 0.013744205 -0.013124217 4 6 0.006852580 -0.013768560 0.012991702 5 6 -0.007467689 -0.015610555 0.015193359 6 6 0.007556223 0.015781717 -0.015013883 7 1 -0.000000803 -0.000002315 -0.000031739 8 1 0.000004550 -0.000008152 -0.000017262 9 1 0.000083067 -0.000018204 -0.000037940 10 1 0.000010883 0.000014191 0.000039454 11 1 -0.000049085 0.000039976 -0.000034474 12 1 -0.000004300 0.000004662 -0.000073532 13 1 -0.000067811 0.000064397 0.000027445 14 1 0.000057855 0.000009504 0.000067078 15 1 -0.000025720 -0.000055221 -0.000067481 16 1 -0.000085565 -0.000029390 0.000036669 ------------------------------------------------------------------- Cartesian Forces: Max 0.015781717 RMS 0.006255537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012842363 RMS 0.002241141 Search for a local minimum. Step number 21 out of a maximum of 100 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 14 16 15 17 18 19 20 21 DE= -1.48D-05 DEPred=-1.56D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-02 DXNew= 1.2858D+00 1.1977D-01 Trust test= 9.49D-01 RLast= 3.99D-02 DXMaxT set to 7.65D-01 ITU= 1 0 1 1 0 -1 0 0 1 0 -1 1 0 -1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00411 0.00629 0.00779 0.00932 0.01132 Eigenvalues --- 0.01211 0.01452 0.01595 0.01729 0.01914 Eigenvalues --- 0.02090 0.02452 0.02628 0.03048 0.03570 Eigenvalues --- 0.03805 0.04555 0.05128 0.05270 0.06159 Eigenvalues --- 0.06602 0.07223 0.07999 0.10360 0.10684 Eigenvalues --- 0.11822 0.18919 0.19180 0.20479 0.21949 Eigenvalues --- 0.23406 0.24001 0.24476 0.25383 0.26513 Eigenvalues --- 0.27730 0.45066 0.62994 0.74805 0.89913 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.66188087D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.67853 0.12981 0.10591 0.05775 0.02800 Iteration 1 RMS(Cart)= 0.00056687 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000299 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72753 0.00082 0.00001 0.00012 0.00013 2.72765 R2 2.56112 -0.00007 -0.00033 -0.00042 -0.00075 2.56037 R3 2.06018 -0.00002 0.00004 0.00000 0.00004 2.06021 R4 2.55771 0.00054 0.00037 -0.00016 0.00020 2.55792 R5 2.06089 -0.00002 -0.00016 -0.00001 -0.00017 2.06073 R6 4.25064 0.01068 0.00000 0.00000 0.00000 4.25064 R7 2.04402 -0.00216 -0.00028 -0.00006 -0.00034 2.04367 R8 4.56136 0.00538 0.00131 0.00042 0.00173 4.56308 R9 2.04872 0.00007 0.00010 0.00006 0.00017 2.04888 R10 2.55718 -0.00062 0.00038 -0.00001 0.00037 2.55755 R11 5.12158 0.00474 0.00107 -0.00141 -0.00034 5.12124 R12 2.04534 0.00003 0.00002 0.00007 0.00009 2.04543 R13 2.04470 -0.00142 -0.00004 -0.00022 -0.00025 2.04445 R14 4.15740 0.01284 0.00000 0.00000 0.00000 4.15740 R15 2.04732 -0.00003 -0.00010 -0.00006 -0.00016 2.04716 R16 2.04673 -0.00225 -0.00017 -0.00017 -0.00034 2.04639 R17 5.00590 0.00492 -0.00008 -0.00145 -0.00154 5.00436 R18 2.05042 0.00005 0.00016 0.00005 0.00020 2.05062 R19 4.50331 0.00542 -0.00052 0.00058 0.00005 4.50337 R20 2.04524 -0.00275 -0.00013 -0.00012 -0.00025 2.04499 A1 2.12159 0.00025 0.00040 -0.00032 0.00009 2.12168 A2 2.03788 -0.00028 -0.00024 0.00004 -0.00019 2.03768 A3 2.11150 -0.00007 -0.00017 0.00026 0.00010 2.11159 A4 2.12386 0.00035 -0.00022 -0.00022 -0.00044 2.12342 A5 2.03669 -0.00025 0.00014 0.00012 0.00026 2.03695 A6 2.11115 -0.00021 0.00010 0.00010 0.00021 2.11136 A7 2.13093 0.00050 0.00020 0.00011 0.00032 2.13124 A8 2.16556 0.00006 -0.00009 -0.00045 -0.00053 2.16503 A9 2.15079 -0.00019 0.00009 0.00020 0.00029 2.15108 A10 1.55825 -0.00159 0.00073 -0.00103 -0.00031 1.55794 A11 1.97729 -0.00005 -0.00044 -0.00022 -0.00066 1.97663 A12 1.13403 0.00052 -0.00035 0.00124 0.00090 1.13493 A13 2.31507 -0.00105 -0.00038 0.00025 -0.00012 2.31495 A14 2.13248 -0.00048 -0.00038 0.00006 -0.00031 2.13217 A15 2.13637 0.00127 -0.00026 0.00013 -0.00014 2.13624 A16 1.26068 0.00110 0.00007 0.00014 0.00021 1.26089 A17 1.29709 -0.00153 0.00072 -0.00012 0.00060 1.29768 A18 1.99189 -0.00050 0.00061 -0.00030 0.00032 1.99221 A19 1.91744 -0.00082 0.00017 -0.00039 -0.00023 1.91722 A20 2.12888 -0.00018 -0.00022 -0.00029 -0.00051 2.12838 A21 2.13261 0.00113 0.00008 -0.00002 0.00006 2.13267 A22 2.32791 -0.00156 0.00015 -0.00021 -0.00006 2.32785 A23 1.50289 0.00092 -0.00058 -0.00044 -0.00102 1.50187 A24 1.99071 -0.00026 0.00031 0.00047 0.00079 1.99150 A25 1.27737 0.00087 -0.00037 -0.00027 -0.00064 1.27674 A26 1.29932 -0.00187 -0.00024 0.00016 -0.00008 1.29924 A27 1.72367 0.00073 -0.00024 0.00012 -0.00011 1.72355 A28 2.14696 -0.00002 0.00064 -0.00042 0.00023 2.14719 A29 2.19235 -0.00055 -0.00022 0.00003 -0.00018 2.19216 A30 2.12799 0.00017 -0.00008 0.00030 0.00022 2.12821 A31 1.42835 -0.00016 0.00044 0.00018 0.00062 1.42897 A32 1.16265 0.00039 0.00022 0.00043 0.00065 1.16329 A33 1.97699 0.00052 -0.00061 0.00025 -0.00036 1.97663 A34 1.53226 -0.00184 -0.00004 -0.00080 -0.00083 1.53143 A35 0.94047 0.00292 -0.00053 0.00065 0.00012 0.94059 A36 1.19080 0.00294 -0.00057 -0.00017 -0.00075 1.19005 D1 -0.00302 0.00029 0.00002 -0.00048 -0.00045 -0.00347 D2 2.97771 -0.00045 0.00020 -0.00045 -0.00025 2.97746 D3 -2.97877 0.00096 0.00003 -0.00041 -0.00038 -2.97916 D4 0.00195 0.00022 0.00020 -0.00039 -0.00018 0.00177 D5 -1.06852 0.00009 -0.00001 -0.00021 -0.00023 -1.06875 D6 0.43103 0.00036 0.00044 0.00003 0.00047 0.43150 D7 -1.02264 0.00017 -0.00017 -0.00029 -0.00045 -1.02309 D8 -2.99453 0.00343 0.00019 0.00062 0.00081 -2.99372 D9 1.90029 -0.00062 -0.00002 -0.00031 -0.00033 1.89997 D10 -2.88335 -0.00035 0.00043 -0.00006 0.00037 -2.88298 D11 1.94617 -0.00055 -0.00017 -0.00038 -0.00055 1.94562 D12 -0.02572 0.00272 0.00019 0.00053 0.00071 -0.02501 D13 2.98168 -0.00194 0.00106 -0.00056 0.00050 2.98218 D14 0.99241 -0.00002 -0.00019 0.00138 0.00119 0.99360 D15 -0.41024 -0.00063 0.00026 -0.00014 0.00013 -0.41012 D16 0.00775 -0.00117 0.00088 -0.00059 0.00030 0.00804 D17 -1.98152 0.00076 -0.00037 0.00135 0.00098 -1.98054 D18 2.89901 0.00014 0.00008 -0.00017 -0.00008 2.89893 D19 -1.88601 0.00012 -0.00073 0.00110 0.00038 -1.88563 D20 0.39708 -0.00085 -0.00013 -0.00026 -0.00040 0.39668 D21 1.48314 -0.00104 -0.00006 0.00067 0.00061 1.48375 D22 0.11680 0.00018 0.00046 -0.00138 -0.00092 0.11588 D23 -2.13943 0.00087 -0.00038 -0.00040 -0.00078 -2.14021 D24 2.11486 0.00021 0.00041 -0.00039 0.00002 2.11488 D25 -0.03169 -0.00029 -0.00029 0.00077 0.00048 -0.03121 D26 1.68003 0.00024 -0.00100 -0.00019 -0.00119 1.67884 D27 -1.74224 0.00322 -0.00013 0.00062 0.00048 -1.74176 D28 -0.01188 0.00022 -0.00032 0.00069 0.00037 -0.01151 D29 -1.69199 -0.00076 0.00023 0.00032 0.00055 -1.69144 D30 0.01973 -0.00023 -0.00048 -0.00064 -0.00112 0.01861 D31 2.88065 0.00275 0.00038 0.00017 0.00055 2.88120 D32 -1.67218 -0.00025 0.00020 0.00024 0.00044 -1.67173 D33 1.68899 -0.00221 0.00027 0.00091 0.00118 1.69017 D34 -2.88247 -0.00169 -0.00044 -0.00005 -0.00049 -2.88297 D35 -0.02156 0.00130 0.00042 0.00076 0.00118 -0.02038 D36 1.70880 -0.00170 0.00024 0.00083 0.00107 1.70987 D37 0.06135 0.00068 -0.00020 -0.00071 -0.00091 0.06044 D38 2.11603 0.00086 -0.00070 -0.00048 -0.00117 2.11486 D39 -2.03091 0.00053 -0.00040 -0.00083 -0.00124 -2.03214 D40 -1.92845 0.00157 -0.00023 -0.00025 -0.00048 -1.92892 D41 0.35679 -0.00038 -0.00029 0.00000 -0.00029 0.35650 D42 1.43484 0.00025 -0.00008 0.00026 0.00018 1.43502 D43 0.91515 -0.00041 0.00023 0.00007 0.00030 0.91545 D44 -1.21990 -0.00032 -0.00049 0.00049 0.00001 -1.21989 D45 -1.22583 -0.00044 0.00066 0.00061 0.00127 -1.22456 D46 2.92231 -0.00036 -0.00005 0.00103 0.00097 2.92328 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.002584 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-6.710625D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698561 1.609527 0.396084 2 6 0 -0.744718 1.629033 0.398337 3 6 0 -1.470250 0.574386 -0.041584 4 6 0 -0.694976 -0.952564 1.416812 5 6 0 0.658372 -0.952337 1.405092 6 6 0 1.392581 0.532006 -0.043244 7 1 0 1.201212 2.430083 0.908536 8 1 0 -1.222795 2.464264 0.911170 9 1 0 -2.542431 0.519758 0.088844 10 1 0 -1.264944 -0.397923 2.151039 11 1 0 1.237902 -0.409428 2.141949 12 1 0 0.987154 -0.184545 -0.750149 13 1 0 1.230547 -1.676141 0.838171 14 1 0 -1.279467 -1.662684 0.847119 15 1 0 -1.085524 -0.163153 -0.736969 16 1 0 2.465423 0.454749 0.075583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443413 0.000000 3 C 2.442706 1.353591 0.000000 4 C 3.090006 2.775681 2.249343 0.000000 5 C 2.753699 3.105751 2.992456 1.353399 0.000000 6 C 1.354888 2.442643 2.863145 2.948491 2.200003 7 H 1.090219 2.165323 3.388665 3.911032 3.461504 8 H 2.165064 1.090489 2.130871 3.494134 3.931401 9 H 3.433078 2.134959 1.081466 2.710041 3.760947 10 H 3.311355 2.729679 2.407308 1.082395 2.136108 11 H 2.723070 3.335609 3.615218 2.134675 1.083312 12 H 2.148448 2.758164 2.667748 2.848707 2.311421 13 H 3.357687 3.875475 3.623969 2.136827 1.082901 14 H 3.850116 3.364932 2.414679 1.081874 2.138025 15 H 2.758471 2.148720 1.084222 2.326901 2.872701 16 H 2.134955 3.433383 3.939235 3.710465 2.648192 6 7 8 9 10 6 C 0.000000 7 H 2.131948 0.000000 8 H 3.388911 2.424250 0.000000 9 H 3.937247 4.282067 2.489731 0.000000 10 H 3.569605 3.952638 3.119481 2.593600 0.000000 11 H 2.384385 3.096042 3.978436 4.401085 2.502888 12 H 1.085141 3.103761 3.828844 3.695663 3.678908 13 H 2.383078 4.106932 4.813229 4.429315 3.095955 14 H 3.570609 4.786260 4.127834 2.633081 1.816601 15 H 2.665614 3.829062 3.104597 1.808567 2.903084 16 H 1.082164 2.488772 4.282442 5.008294 4.353183 11 12 13 14 15 11 H 0.000000 12 H 2.911645 0.000000 13 H 1.817816 2.192455 0.000000 14 H 3.095866 3.142250 2.510066 0.000000 15 H 3.707712 2.072830 3.183455 2.189873 0.000000 16 H 2.554111 1.809920 2.578208 4.370698 3.694762 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 1.147664 0.869305 -0.294302 2 6 0 1.338906 -0.561375 -0.298973 3 6 0 0.625271 -1.376268 0.512744 4 6 0 -1.421711 -0.846761 -0.254739 5 6 0 -1.580406 0.497288 -0.248550 6 6 0 0.241485 1.461027 0.520821 7 1 0 1.645925 1.433565 -1.082923 8 1 0 1.968855 -0.969069 -1.090247 9 1 0 0.655160 -2.453043 0.416666 10 1 0 -1.121982 -1.387500 -1.143188 11 1 0 -1.431174 1.096213 -1.138821 12 1 0 -0.099441 1.014311 1.449123 13 1 0 -2.098984 1.013337 0.549852 14 1 0 -1.787081 -1.477270 0.544895 15 1 0 0.165357 -1.041493 1.435752 16 1 0 -0.003888 2.511659 0.436885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3267938 3.7369757 2.3862820 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4718251780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000016 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106793028442 A.U. after 9 cycles NFock= 8 Conv=0.67D-08 -V/T= 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067276 0.000100589 0.000051653 2 6 -0.000181384 -0.000020784 0.000028805 3 6 -0.006948389 0.013792937 -0.013118196 4 6 0.007093322 -0.013762690 0.013048798 5 6 -0.007782206 -0.015487550 0.015154542 6 6 0.007743637 0.015391429 -0.015206182 7 1 0.000003423 0.000005344 -0.000017711 8 1 -0.000004066 0.000004525 -0.000007331 9 1 -0.000002158 0.000003459 0.000004749 10 1 0.000008130 -0.000012112 0.000016232 11 1 0.000008576 -0.000009298 0.000024743 12 1 -0.000012411 0.000016444 -0.000032220 13 1 -0.000024066 0.000005068 0.000024889 14 1 0.000013028 0.000004839 0.000023604 15 1 0.000006804 -0.000019562 -0.000016012 16 1 0.000010485 -0.000012637 0.000019637 ------------------------------------------------------------------- Cartesian Forces: Max 0.015487550 RMS 0.006256402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012829894 RMS 0.002240007 Search for a local minimum. Step number 22 out of a maximum of 100 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 14 16 15 17 18 19 20 21 22 DE= -5.29D-07 DEPred=-6.71D-07 R= 7.89D-01 Trust test= 7.89D-01 RLast= 6.06D-03 DXMaxT set to 7.65D-01 ITU= 0 1 0 1 1 0 -1 0 0 1 0 -1 1 0 -1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00422 0.00635 0.00762 0.00924 0.01124 Eigenvalues --- 0.01225 0.01475 0.01572 0.01727 0.02010 Eigenvalues --- 0.02129 0.02452 0.02553 0.03092 0.03573 Eigenvalues --- 0.03745 0.04570 0.05122 0.05309 0.06148 Eigenvalues --- 0.06588 0.07245 0.07955 0.10460 0.10680 Eigenvalues --- 0.11833 0.18960 0.19374 0.20578 0.21670 Eigenvalues --- 0.23472 0.24234 0.24520 0.25896 0.26458 Eigenvalues --- 0.27668 0.50364 0.62646 0.74391 0.92943 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.62635204D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90060 0.08465 0.01010 0.00347 0.00118 Iteration 1 RMS(Cart)= 0.00027504 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72765 0.00079 -0.00002 0.00012 0.00011 2.72776 R2 2.56037 0.00037 0.00006 0.00023 0.00029 2.56065 R3 2.06021 0.00000 0.00000 -0.00002 -0.00002 2.06019 R4 2.55792 0.00041 0.00000 0.00003 0.00002 2.55794 R5 2.06073 0.00000 0.00001 -0.00004 -0.00002 2.06070 R6 4.25064 0.01068 0.00000 0.00000 0.00000 4.25064 R7 2.04367 -0.00210 0.00003 0.00001 0.00005 2.04372 R8 4.56308 0.00537 -0.00003 0.00036 0.00032 4.56341 R9 2.04888 0.00003 -0.00002 0.00005 0.00003 2.04891 R10 2.55755 -0.00078 -0.00002 -0.00006 -0.00009 2.55747 R11 5.12124 0.00477 0.00004 0.00001 0.00005 5.12128 R12 2.04543 0.00000 -0.00001 0.00001 0.00000 2.04543 R13 2.04445 -0.00139 0.00003 -0.00017 -0.00013 2.04431 R14 4.15740 0.01283 0.00000 0.00000 0.00000 4.15740 R15 2.04716 0.00002 0.00001 -0.00001 0.00000 2.04716 R16 2.04639 -0.00218 0.00002 -0.00006 -0.00004 2.04635 R17 5.00436 0.00497 0.00011 -0.00019 -0.00008 5.00427 R18 2.05062 0.00001 -0.00002 0.00004 0.00002 2.05064 R19 4.50337 0.00542 -0.00007 -0.00012 -0.00020 4.50317 R20 2.04499 -0.00269 0.00002 0.00004 0.00006 2.04506 A1 2.12168 0.00017 0.00002 0.00001 0.00003 2.12171 A2 2.03768 -0.00024 0.00001 -0.00002 -0.00001 2.03768 A3 2.11159 -0.00002 -0.00003 -0.00005 -0.00007 2.11152 A4 2.12342 0.00039 0.00002 -0.00012 -0.00009 2.12332 A5 2.03695 -0.00027 -0.00002 0.00005 0.00003 2.03698 A6 2.11136 -0.00023 0.00000 0.00011 0.00011 2.11147 A7 2.13124 0.00046 -0.00002 -0.00005 -0.00008 2.13117 A8 2.16503 0.00010 0.00006 -0.00019 -0.00013 2.16490 A9 2.15108 -0.00020 0.00000 0.00017 0.00017 2.15125 A10 1.55794 -0.00160 0.00004 0.00010 0.00014 1.55808 A11 1.97663 0.00000 0.00002 -0.00011 -0.00008 1.97655 A12 1.13493 0.00050 -0.00010 0.00006 -0.00004 1.13489 A13 2.31495 -0.00101 0.00000 -0.00008 -0.00007 2.31488 A14 2.13217 -0.00046 -0.00001 -0.00013 -0.00014 2.13203 A15 2.13624 0.00125 0.00000 0.00013 0.00013 2.13637 A16 1.26089 0.00108 -0.00006 -0.00009 -0.00015 1.26074 A17 1.29768 -0.00155 0.00001 0.00026 0.00027 1.29795 A18 1.99221 -0.00050 0.00003 -0.00004 -0.00001 1.99220 A19 1.91722 -0.00081 0.00003 0.00009 0.00012 1.91734 A20 2.12838 -0.00017 0.00006 0.00016 0.00021 2.12859 A21 2.13267 0.00114 0.00000 -0.00020 -0.00021 2.13247 A22 2.32785 -0.00153 0.00002 0.00013 0.00016 2.32800 A23 1.50187 0.00095 0.00013 0.00003 0.00015 1.50202 A24 1.99150 -0.00030 -0.00009 0.00003 -0.00006 1.99144 A25 1.27674 0.00088 0.00008 0.00009 0.00017 1.27691 A26 1.29924 -0.00188 -0.00002 -0.00015 -0.00017 1.29907 A27 1.72355 0.00070 0.00000 -0.00012 -0.00012 1.72343 A28 2.14719 -0.00004 0.00000 -0.00001 -0.00001 2.14718 A29 2.19216 -0.00056 0.00001 -0.00011 -0.00010 2.19206 A30 2.12821 0.00017 -0.00002 0.00001 -0.00001 2.12820 A31 1.42897 -0.00017 -0.00005 0.00039 0.00035 1.42932 A32 1.16329 0.00038 -0.00006 0.00047 0.00041 1.16370 A33 1.97663 0.00054 0.00001 -0.00003 -0.00001 1.97662 A34 1.53143 -0.00183 0.00006 -0.00020 -0.00014 1.53129 A35 0.94059 0.00292 -0.00002 0.00000 -0.00002 0.94057 A36 1.19005 0.00294 0.00001 -0.00015 -0.00014 1.18992 D1 -0.00347 0.00030 0.00004 -0.00088 -0.00084 -0.00431 D2 2.97746 -0.00046 0.00003 -0.00056 -0.00053 2.97692 D3 -2.97916 0.00098 0.00003 -0.00055 -0.00052 -2.97967 D4 0.00177 0.00022 0.00002 -0.00023 -0.00021 0.00156 D5 -1.06875 0.00011 0.00003 0.00039 0.00042 -1.06833 D6 0.43150 0.00035 -0.00003 0.00078 0.00075 0.43225 D7 -1.02309 0.00019 0.00005 0.00022 0.00027 -1.02282 D8 -2.99372 0.00344 -0.00004 0.00064 0.00060 -2.99312 D9 1.89997 -0.00061 0.00005 0.00005 0.00009 1.90006 D10 -2.88298 -0.00037 -0.00001 0.00044 0.00043 -2.88255 D11 1.94562 -0.00053 0.00006 -0.00012 -0.00006 1.94556 D12 -0.02501 0.00272 -0.00002 0.00030 0.00027 -0.02474 D13 2.98218 -0.00197 -0.00003 0.00049 0.00046 2.98264 D14 0.99360 -0.00003 -0.00013 0.00058 0.00045 0.99405 D15 -0.41012 -0.00064 -0.00003 0.00051 0.00048 -0.40963 D16 0.00804 -0.00118 -0.00002 0.00017 0.00015 0.00819 D17 -1.98054 0.00075 -0.00012 0.00026 0.00014 -1.98040 D18 2.89893 0.00014 -0.00002 0.00019 0.00017 2.89910 D19 -1.88563 0.00010 -0.00006 0.00017 0.00011 -1.88552 D20 0.39668 -0.00084 0.00003 -0.00002 0.00001 0.39669 D21 1.48375 -0.00107 -0.00006 0.00012 0.00006 1.48381 D22 0.11588 0.00016 0.00011 0.00005 0.00017 0.11605 D23 -2.14021 0.00088 0.00008 0.00015 0.00022 -2.13999 D24 2.11488 0.00016 0.00005 0.00033 0.00038 2.11525 D25 -0.03121 -0.00030 -0.00008 -0.00083 -0.00091 -0.03213 D26 1.67884 0.00027 0.00013 -0.00067 -0.00054 1.67830 D27 -1.74176 0.00320 -0.00005 -0.00073 -0.00078 -1.74254 D28 -0.01151 0.00021 -0.00007 -0.00107 -0.00114 -0.01265 D29 -1.69144 -0.00079 0.00002 -0.00052 -0.00050 -1.69194 D30 0.01861 -0.00021 0.00023 -0.00035 -0.00012 0.01849 D31 2.88120 0.00272 0.00005 -0.00041 -0.00036 2.88084 D32 -1.67173 -0.00027 0.00003 -0.00075 -0.00073 -1.67246 D33 1.69017 -0.00223 -0.00007 -0.00034 -0.00041 1.68976 D34 -2.88297 -0.00166 0.00014 -0.00018 -0.00004 -2.88300 D35 -0.02038 0.00127 -0.00004 -0.00024 -0.00028 -0.02065 D36 1.70987 -0.00172 -0.00006 -0.00058 -0.00064 1.70923 D37 0.06044 0.00066 0.00010 0.00048 0.00058 0.06102 D38 2.11486 0.00085 0.00003 0.00022 0.00025 2.11511 D39 -2.03214 0.00054 0.00010 0.00008 0.00017 -2.03197 D40 -1.92892 0.00154 0.00001 -0.00008 -0.00007 -1.92899 D41 0.35650 -0.00037 0.00002 0.00001 0.00003 0.35653 D42 1.43502 0.00022 -0.00006 0.00009 0.00003 1.43505 D43 0.91545 -0.00042 -0.00002 0.00052 0.00051 0.91596 D44 -1.21989 -0.00031 -0.00001 0.00049 0.00048 -1.21942 D45 -1.22456 -0.00048 -0.00013 0.00033 0.00020 -1.22436 D46 2.92328 -0.00037 -0.00012 0.00029 0.00017 2.92345 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-1.068633D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4434 -DE/DX = 0.0008 ! ! R2 R(1,6) 1.3549 -DE/DX = 0.0004 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3536 -DE/DX = 0.0004 ! ! R5 R(2,8) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,4) 2.2493 -DE/DX = 0.0107 ! ! R7 R(3,9) 1.0815 -DE/DX = -0.0021 ! ! R8 R(3,14) 2.4147 -DE/DX = 0.0054 ! ! R9 R(3,15) 1.0842 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3534 -DE/DX = -0.0008 ! ! R11 R(4,9) 2.71 -DE/DX = 0.0048 ! ! R12 R(4,10) 1.0824 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0819 -DE/DX = -0.0014 ! ! R14 R(5,6) 2.2 -DE/DX = 0.0128 ! ! R15 R(5,11) 1.0833 -DE/DX = 0.0 ! ! R16 R(5,13) 1.0829 -DE/DX = -0.0022 ! ! R17 R(5,16) 2.6482 -DE/DX = 0.005 ! ! R18 R(6,12) 1.0851 -DE/DX = 0.0 ! ! R19 R(6,13) 2.3831 -DE/DX = 0.0054 ! ! R20 R(6,16) 1.0822 -DE/DX = -0.0027 ! ! A1 A(2,1,6) 121.5633 -DE/DX = 0.0002 ! ! A2 A(2,1,7) 116.7506 -DE/DX = -0.0002 ! ! A3 A(6,1,7) 120.9853 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6628 -DE/DX = 0.0004 ! ! A5 A(1,2,8) 116.7085 -DE/DX = -0.0003 ! ! A6 A(3,2,8) 120.972 -DE/DX = -0.0002 ! ! A7 A(2,3,9) 122.1113 -DE/DX = 0.0005 ! ! A8 A(2,3,14) 124.0471 -DE/DX = 0.0001 ! ! A9 A(2,3,15) 123.2478 -DE/DX = -0.0002 ! ! A10 A(9,3,14) 89.2636 -DE/DX = -0.0016 ! ! A11 A(9,3,15) 113.2525 -DE/DX = 0.0 ! ! A12 A(14,3,15) 65.0265 -DE/DX = 0.0005 ! ! A13 A(5,4,9) 132.6367 -DE/DX = -0.001 ! ! A14 A(5,4,10) 122.1643 -DE/DX = -0.0005 ! ! A15 A(5,4,14) 122.3973 -DE/DX = 0.0013 ! ! A16 A(9,4,10) 72.2438 -DE/DX = 0.0011 ! ! A17 A(9,4,14) 74.3517 -DE/DX = -0.0015 ! ! A18 A(10,4,14) 114.1452 -DE/DX = -0.0005 ! ! A19 A(4,5,6) 109.8483 -DE/DX = -0.0008 ! ! A20 A(4,5,11) 121.947 -DE/DX = -0.0002 ! ! A21 A(4,5,13) 122.1931 -DE/DX = 0.0011 ! ! A22 A(4,5,16) 133.3759 -DE/DX = -0.0015 ! ! A23 A(6,5,11) 86.0508 -DE/DX = 0.001 ! ! A24 A(11,5,13) 114.1047 -DE/DX = -0.0003 ! ! A25 A(11,5,16) 73.1515 -DE/DX = 0.0009 ! ! A26 A(13,5,16) 74.4408 -DE/DX = -0.0019 ! ! A27 A(1,6,5) 98.7523 -DE/DX = 0.0007 ! ! A28 A(1,6,12) 123.0249 -DE/DX = 0.0 ! ! A29 A(1,6,13) 125.6017 -DE/DX = -0.0006 ! ! A30 A(1,6,16) 121.9374 -DE/DX = 0.0002 ! ! A31 A(5,6,12) 81.8742 -DE/DX = -0.0002 ! ! A32 A(12,6,13) 66.6519 -DE/DX = 0.0004 ! ! A33 A(12,6,16) 113.2527 -DE/DX = 0.0005 ! ! A34 A(13,6,16) 87.7445 -DE/DX = -0.0018 ! ! A35 A(3,9,4) 53.8916 -DE/DX = 0.0029 ! ! A36 A(3,14,4) 68.1849 -DE/DX = 0.0029 ! ! D1 D(6,1,2,3) -0.1989 -DE/DX = 0.0003 ! ! D2 D(6,1,2,8) 170.5956 -DE/DX = -0.0005 ! ! D3 D(7,1,2,3) -170.693 -DE/DX = 0.001 ! ! D4 D(7,1,2,8) 0.1015 -DE/DX = 0.0002 ! ! D5 D(2,1,6,5) -61.2347 -DE/DX = 0.0001 ! ! D6 D(2,1,6,12) 24.7229 -DE/DX = 0.0004 ! ! D7 D(2,1,6,13) -58.6187 -DE/DX = 0.0002 ! ! D8 D(2,1,6,16) -171.5277 -DE/DX = 0.0034 ! ! D9 D(7,1,6,5) 108.86 -DE/DX = -0.0006 ! ! D10 D(7,1,6,12) -165.1824 -DE/DX = -0.0004 ! ! D11 D(7,1,6,13) 111.476 -DE/DX = -0.0005 ! ! D12 D(7,1,6,16) -1.433 -DE/DX = 0.0027 ! ! D13 D(1,2,3,9) 170.8665 -DE/DX = -0.002 ! ! D14 D(1,2,3,14) 56.929 -DE/DX = 0.0 ! ! D15 D(1,2,3,15) -23.4979 -DE/DX = -0.0006 ! ! D16 D(8,2,3,9) 0.4609 -DE/DX = -0.0012 ! ! D17 D(8,2,3,14) -113.4766 -DE/DX = 0.0008 ! ! D18 D(8,2,3,15) 166.0965 -DE/DX = 0.0001 ! ! D19 D(2,3,9,4) -108.0385 -DE/DX = 0.0001 ! ! D20 D(14,3,9,4) 22.7283 -DE/DX = -0.0008 ! ! D21 D(15,3,9,4) 85.0126 -DE/DX = -0.0011 ! ! D22 D(2,3,14,4) 6.6396 -DE/DX = 0.0002 ! ! D23 D(9,3,14,4) -122.6253 -DE/DX = 0.0009 ! ! D24 D(15,3,14,4) 121.1735 -DE/DX = 0.0002 ! ! D25 D(9,4,5,6) -1.7884 -DE/DX = -0.0003 ! ! D26 D(9,4,5,11) 96.1904 -DE/DX = 0.0003 ! ! D27 D(9,4,5,13) -99.7953 -DE/DX = 0.0032 ! ! D28 D(9,4,5,16) -0.6593 -DE/DX = 0.0002 ! ! D29 D(10,4,5,6) -96.9123 -DE/DX = -0.0008 ! ! D30 D(10,4,5,11) 1.0665 -DE/DX = -0.0002 ! ! D31 D(10,4,5,13) 165.0808 -DE/DX = 0.0027 ! ! D32 D(10,4,5,16) -95.7832 -DE/DX = -0.0003 ! ! D33 D(14,4,5,6) 96.8395 -DE/DX = -0.0022 ! ! D34 D(14,4,5,11) -165.1818 -DE/DX = -0.0017 ! ! D35 D(14,4,5,13) -1.1674 -DE/DX = 0.0013 ! ! D36 D(14,4,5,16) 97.9686 -DE/DX = -0.0017 ! ! D37 D(5,4,9,3) 3.463 -DE/DX = 0.0007 ! ! D38 D(10,4,9,3) 121.1725 -DE/DX = 0.0009 ! ! D39 D(14,4,9,3) -116.4332 -DE/DX = 0.0005 ! ! D40 D(5,4,14,3) -110.5193 -DE/DX = 0.0015 ! ! D41 D(9,4,14,3) 20.4262 -DE/DX = -0.0004 ! ! D42 D(10,4,14,3) 82.2207 -DE/DX = 0.0002 ! ! D43 D(4,5,6,1) 52.4515 -DE/DX = -0.0004 ! ! D44 D(4,5,6,12) -69.8947 -DE/DX = -0.0003 ! ! D45 D(11,5,6,1) -70.1621 -DE/DX = -0.0005 ! ! D46 D(11,5,6,12) 167.4916 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698561 1.609527 0.396084 2 6 0 -0.744718 1.629033 0.398337 3 6 0 -1.470250 0.574386 -0.041584 4 6 0 -0.694976 -0.952564 1.416812 5 6 0 0.658372 -0.952337 1.405092 6 6 0 1.392581 0.532006 -0.043244 7 1 0 1.201212 2.430083 0.908536 8 1 0 -1.222795 2.464264 0.911170 9 1 0 -2.542431 0.519758 0.088844 10 1 0 -1.264944 -0.397923 2.151039 11 1 0 1.237902 -0.409428 2.141949 12 1 0 0.987154 -0.184545 -0.750149 13 1 0 1.230547 -1.676141 0.838171 14 1 0 -1.279467 -1.662684 0.847119 15 1 0 -1.085524 -0.163153 -0.736969 16 1 0 2.465423 0.454749 0.075583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443413 0.000000 3 C 2.442706 1.353591 0.000000 4 C 3.090006 2.775681 2.249343 0.000000 5 C 2.753699 3.105751 2.992456 1.353399 0.000000 6 C 1.354888 2.442643 2.863145 2.948491 2.200003 7 H 1.090219 2.165323 3.388665 3.911032 3.461504 8 H 2.165064 1.090489 2.130871 3.494134 3.931401 9 H 3.433078 2.134959 1.081466 2.710041 3.760947 10 H 3.311355 2.729679 2.407308 1.082395 2.136108 11 H 2.723070 3.335609 3.615218 2.134675 1.083312 12 H 2.148448 2.758164 2.667748 2.848707 2.311421 13 H 3.357687 3.875475 3.623969 2.136827 1.082901 14 H 3.850116 3.364932 2.414679 1.081874 2.138025 15 H 2.758471 2.148720 1.084222 2.326901 2.872701 16 H 2.134955 3.433383 3.939235 3.710465 2.648192 6 7 8 9 10 6 C 0.000000 7 H 2.131948 0.000000 8 H 3.388911 2.424250 0.000000 9 H 3.937247 4.282067 2.489731 0.000000 10 H 3.569605 3.952638 3.119481 2.593600 0.000000 11 H 2.384385 3.096042 3.978436 4.401085 2.502888 12 H 1.085141 3.103761 3.828844 3.695663 3.678908 13 H 2.383078 4.106932 4.813229 4.429315 3.095955 14 H 3.570609 4.786260 4.127834 2.633081 1.816601 15 H 2.665614 3.829062 3.104597 1.808567 2.903084 16 H 1.082164 2.488772 4.282442 5.008294 4.353183 11 12 13 14 15 11 H 0.000000 12 H 2.911645 0.000000 13 H 1.817816 2.192455 0.000000 14 H 3.095866 3.142250 2.510066 0.000000 15 H 3.707712 2.072830 3.183455 2.189873 0.000000 16 H 2.554111 1.809920 2.578208 4.370698 3.694762 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 1.147664 0.869305 -0.294302 2 6 0 1.338906 -0.561375 -0.298973 3 6 0 0.625271 -1.376268 0.512744 4 6 0 -1.421711 -0.846761 -0.254739 5 6 0 -1.580406 0.497288 -0.248550 6 6 0 0.241485 1.461027 0.520821 7 1 0 1.645925 1.433565 -1.082923 8 1 0 1.968855 -0.969069 -1.090247 9 1 0 0.655160 -2.453043 0.416666 10 1 0 -1.121982 -1.387500 -1.143188 11 1 0 -1.431174 1.096213 -1.138821 12 1 0 -0.099441 1.014311 1.449123 13 1 0 -2.098984 1.013337 0.549852 14 1 0 -1.787081 -1.477270 0.544895 15 1 0 0.165357 -1.041493 1.435752 16 1 0 -0.003888 2.511659 0.436885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3267938 3.7369757 2.3862820 ********************************************************************** 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 -- -1.05818 -0.95883 -0.93406 -0.80531 -0.75250 Alpha occ. eigenvalues -- -0.66116 -0.62072 -0.58865 -0.53766 -0.51570 Alpha occ. eigenvalues -- -0.50827 -0.46068 -0.45414 -0.43919 -0.42910 Alpha occ. eigenvalues -- -0.33889 -0.33321 Alpha virt. eigenvalues -- 0.01616 0.03945 0.09141 0.17559 0.19499 Alpha virt. eigenvalues -- 0.20986 0.21576 0.21706 0.21992 0.22135 Alpha virt. eigenvalues -- 0.22894 0.23588 0.23743 0.23856 0.24647 Alpha virt. eigenvalues -- 0.24665 0.24896 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05818 -0.95883 -0.93406 -0.80531 -0.75250 1 1 C 1S 0.42113 -0.27467 0.31415 -0.28359 -0.16647 2 1PX -0.08005 -0.02356 -0.10810 -0.17272 -0.00098 3 1PY -0.06751 0.06410 0.19295 0.18069 -0.11166 4 1PZ 0.06460 -0.01327 0.07240 0.18457 -0.01227 5 2 C 1S 0.41798 -0.30705 -0.28999 -0.27686 0.17509 6 1PX -0.09318 0.00113 0.05487 -0.11891 0.03744 7 1PY 0.04626 -0.04438 0.21978 -0.22544 -0.10184 8 1PZ 0.06419 -0.02139 -0.07035 0.18411 -0.00021 9 3 C 1S 0.34802 -0.13600 -0.46601 0.36343 0.02171 10 1PX 0.02748 -0.10016 -0.05347 -0.05830 0.14579 11 1PY 0.10514 -0.05660 -0.00556 -0.09520 0.04384 12 1PZ -0.06159 0.04639 0.06587 0.12045 -0.06623 13 4 C 1S 0.27194 0.50830 -0.13091 -0.12239 -0.40931 14 1PX 0.03433 -0.05268 -0.03142 0.05174 -0.01521 15 1PY 0.07132 0.15260 0.06004 -0.06559 0.29089 16 1PZ 0.01211 -0.00153 -0.00762 0.05450 -0.00224 17 5 C 1S 0.27636 0.51965 0.06842 -0.10641 0.41023 18 1PX 0.05112 -0.01517 0.02143 0.03479 -0.05931 19 1PY -0.05825 -0.15247 0.08713 0.08695 0.28431 20 1PZ 0.01204 -0.00233 0.00993 0.05682 0.00159 21 6 C 1S 0.35646 -0.08142 0.47406 0.35879 -0.03462 22 1PX 0.05288 -0.11001 0.06429 -0.08384 -0.15427 23 1PY -0.09357 0.02798 0.00928 0.07626 0.00726 24 1PZ -0.06302 0.03800 -0.06874 0.12408 0.05766 25 7 H 1S 0.14022 -0.11054 0.14208 -0.19684 -0.10488 26 8 H 1S 0.13893 -0.12486 -0.13160 -0.19320 0.11494 27 9 H 1S 0.11908 -0.03782 -0.21891 0.21596 -0.01547 28 10 H 1S 0.11733 0.18947 -0.08523 -0.05418 -0.27657 29 11 H 1S 0.11968 0.19792 0.06157 -0.04469 0.27676 30 12 H 1S 0.16518 -0.00028 0.17033 0.23382 0.04393 31 13 H 1S 0.11460 0.21071 0.05781 -0.00254 0.29364 32 14 H 1S 0.11226 0.20236 -0.08284 -0.01341 -0.29442 33 15 H 1S 0.16188 -0.02021 -0.17140 0.23407 -0.05724 34 16 H 1S 0.12328 -0.01214 0.22142 0.21439 0.01221 6 7 8 9 10 O O O O O Eigenvalues -- -0.66116 -0.62072 -0.58865 -0.53766 -0.51570 1 1 C 1S 0.27933 -0.00726 0.02659 -0.01791 -0.00620 2 1PX 0.04861 0.08368 0.19607 0.19466 0.11582 3 1PY 0.16737 0.31919 -0.01110 -0.25772 0.01503 4 1PZ -0.12311 -0.22799 -0.14490 -0.19191 -0.02562 5 2 C 1S -0.27877 -0.00224 0.02023 -0.01453 -0.02162 6 1PX -0.09014 0.16589 0.18168 0.11843 0.15903 7 1PY 0.14290 -0.28667 0.06604 0.29992 0.01834 8 1PZ 0.11860 -0.23277 -0.14141 -0.18841 -0.08910 9 3 C 1S 0.24376 0.05887 -0.00552 -0.00350 0.02665 10 1PX -0.14247 0.07540 -0.06903 -0.24939 -0.00848 11 1PY -0.14617 -0.34245 -0.11267 -0.07999 -0.13345 12 1PZ 0.24858 -0.15591 0.14655 0.28987 0.14786 13 4 C 1S -0.14251 0.02155 -0.00450 -0.02432 0.00863 14 1PX 0.00905 0.00358 -0.18046 0.14967 0.01586 15 1PY 0.10198 -0.07263 -0.06655 -0.19416 0.56154 16 1PZ 0.03390 -0.13280 0.43782 -0.21004 -0.04970 17 5 C 1S 0.14513 0.01060 -0.00406 -0.02450 0.01201 18 1PX -0.03474 -0.01094 -0.19217 0.09817 0.15057 19 1PY 0.09340 0.06599 0.01892 0.22525 -0.54110 20 1PZ -0.04737 -0.13210 0.43924 -0.20542 -0.04165 21 6 C 1S -0.24258 0.06398 -0.01027 -0.00375 0.04210 22 1PX 0.17176 -0.01895 -0.09312 -0.26235 -0.00273 23 1PY -0.09541 0.35597 0.08733 0.02004 -0.00968 24 1PZ -0.25593 -0.14900 0.14638 0.28754 0.17691 25 7 H 1S 0.25729 0.23698 0.14190 0.06288 0.05754 26 8 H 1S -0.25299 0.24192 0.13493 0.06379 0.10028 27 9 H 1S 0.19633 0.26057 0.06398 0.03928 0.09666 28 10 H 1S -0.11761 0.11303 -0.24583 0.20175 -0.17134 29 11 H 1S 0.12504 0.10650 -0.24649 0.19911 -0.17862 30 12 H 1S -0.24578 -0.15058 0.09842 0.22932 0.13304 31 13 H 1S 0.07425 -0.03206 0.28284 -0.05762 -0.25531 32 14 H 1S -0.08027 -0.02498 0.28129 -0.05858 -0.26285 33 15 H 1S 0.24128 -0.15388 0.10100 0.23434 0.08129 34 16 H 1S -0.19060 0.26642 0.05987 0.04636 -0.00015 11 12 13 14 15 O O O O O Eigenvalues -- -0.50827 -0.46068 -0.45414 -0.43919 -0.42910 1 1 C 1S -0.05635 0.07702 0.02019 -0.05034 -0.02093 2 1PX 0.17524 0.24581 0.30447 -0.05620 -0.10973 3 1PY 0.03874 0.05496 0.15950 0.41605 0.00256 4 1PZ -0.22898 -0.20551 0.29256 -0.16794 0.12428 5 2 C 1S 0.05285 -0.07482 0.02326 -0.05101 0.02024 6 1PX -0.13714 -0.23129 0.35156 0.05327 0.10597 7 1PY -0.01037 -0.01702 -0.07354 -0.41571 0.01638 8 1PZ 0.22084 0.22516 0.27002 -0.16255 -0.12734 9 3 C 1S 0.05519 0.04166 -0.00044 -0.00651 -0.00084 10 1PX 0.01517 0.14574 0.28958 -0.08246 -0.11975 11 1PY 0.47928 -0.04543 0.05689 0.31327 0.06197 12 1PZ 0.10267 -0.30459 0.24936 0.06102 0.19625 13 4 C 1S 0.01483 0.00617 0.02119 -0.00799 -0.00441 14 1PX 0.00474 0.08077 -0.29112 0.14743 0.16763 15 1PY 0.08216 -0.00018 -0.09331 -0.04080 0.02616 16 1PZ 0.02709 -0.24795 -0.17263 0.03528 -0.39765 17 5 C 1S -0.01167 -0.00464 0.02144 -0.00483 0.00437 18 1PX 0.01491 -0.10094 -0.30625 0.13908 -0.16904 19 1PY -0.08172 -0.01362 0.02493 0.07560 -0.01892 20 1PZ -0.03786 0.23027 -0.19296 0.02567 0.39856 21 6 C 1S -0.04553 -0.04204 0.00118 -0.00685 0.00071 22 1PX -0.13835 -0.10727 0.31329 -0.00644 0.10076 23 1PY 0.47455 -0.08181 0.02319 -0.32986 0.08197 24 1PZ -0.05342 0.31834 0.23474 0.06204 -0.19594 25 7 H 1S 0.16424 0.27970 0.02238 0.23283 -0.13466 26 8 H 1S -0.14328 -0.27950 0.04418 0.22679 0.14186 27 9 H 1S -0.33073 0.08462 -0.05670 -0.27002 -0.06778 28 10 H 1S -0.04692 0.18628 0.07683 0.02082 0.29279 29 11 H 1S -0.00697 -0.17508 0.09519 0.02891 -0.29443 30 12 H 1S -0.14779 0.23477 0.06494 0.17799 -0.16325 31 13 H 1S -0.05815 0.17687 0.02017 -0.00801 0.30372 32 14 H 1S -0.01534 -0.17521 0.02848 0.00031 -0.30333 33 15 H 1S 0.17574 -0.23258 0.07539 0.17303 0.16616 34 16 H 1S 0.34240 -0.08756 -0.05270 -0.27373 0.05895 16 17 18 19 20 O O V V V Eigenvalues -- -0.33889 -0.33321 0.01616 0.03945 0.09141 1 1 C 1S 0.00506 0.00304 -0.00638 0.01471 0.04998 2 1PX 0.12830 0.37037 -0.30243 0.27387 0.33571 3 1PY 0.00394 0.08131 -0.08630 0.03365 0.04425 4 1PZ 0.08265 0.35008 -0.25667 0.21433 0.29881 5 2 C 1S 0.00444 0.00196 -0.00497 -0.01504 -0.04887 6 1PX 0.38433 -0.10942 -0.27861 -0.31704 -0.33214 7 1PY 0.03165 0.01179 0.00962 -0.03697 -0.04494 8 1PZ 0.33880 -0.12684 -0.22899 -0.25123 -0.29413 9 3 C 1S -0.06088 0.01083 -0.04964 0.01013 -0.02993 10 1PX 0.33178 -0.36746 0.47707 0.12352 0.34183 11 1PY -0.07857 0.03852 -0.05215 -0.00113 -0.03232 12 1PZ 0.14167 -0.25315 0.29950 0.08942 0.19154 13 4 C 1S 0.06857 -0.00763 0.02796 -0.03791 0.03612 14 1PX 0.41094 0.37360 0.17789 -0.53075 0.33031 15 1PY -0.03664 0.03569 -0.00729 -0.02117 0.00777 16 1PZ 0.13691 0.16953 0.07306 -0.20777 0.13435 17 5 C 1S 0.03528 0.06559 0.02218 0.04841 -0.04177 18 1PX 0.51437 0.12906 0.07609 0.53625 -0.33232 19 1PY 0.11737 0.08149 0.03126 0.11371 -0.07416 20 1PZ 0.21574 0.02666 0.03549 0.21561 -0.13917 21 6 C 1S -0.02562 -0.06280 -0.05215 -0.01701 0.03520 22 1PX -0.12596 0.43036 0.45382 -0.04496 -0.33764 23 1PY -0.02298 0.20091 0.17276 -0.00502 -0.12436 24 1PZ -0.13517 0.24845 0.30252 -0.03780 -0.19889 25 7 H 1S 0.00558 -0.04166 -0.02295 -0.00939 -0.00395 26 8 H 1S -0.03324 0.02807 -0.02363 0.00507 0.00532 27 9 H 1S 0.03393 -0.01676 0.00501 -0.00209 -0.01710 28 10 H 1S 0.05570 -0.04015 0.02729 0.02522 0.00164 29 11 H 1S -0.00671 0.06924 0.03356 -0.02328 -0.00319 30 12 H 1S -0.07084 -0.05443 0.01829 -0.05506 -0.01263 31 13 H 1S 0.00129 0.03479 0.04061 -0.03154 -0.00494 32 14 H 1S 0.02795 -0.01603 0.03238 0.03343 0.00280 33 15 H 1S -0.08227 -0.02590 0.00850 0.05327 0.01274 34 16 H 1S 0.00152 0.03491 0.00665 -0.00127 0.01753 21 22 23 24 25 V V V V V Eigenvalues -- 0.17559 0.19499 0.20986 0.21576 0.21706 1 1 C 1S -0.21431 0.01890 0.03748 -0.02557 -0.25983 2 1PX -0.09567 -0.27040 -0.01637 -0.03462 0.13228 3 1PY 0.57564 -0.01036 0.02302 -0.01029 -0.12565 4 1PZ 0.02635 0.29773 0.01485 0.02586 -0.11800 5 2 C 1S 0.21663 0.01179 0.03440 0.04286 -0.22938 6 1PX -0.06210 -0.25859 -0.00799 0.03066 0.08540 7 1PY 0.57911 -0.06429 -0.02501 -0.01113 0.16305 8 1PZ -0.02010 0.29640 0.01234 -0.02048 -0.11197 9 3 C 1S 0.01141 -0.09687 -0.02968 -0.05273 0.12705 10 1PX 0.05733 -0.19216 -0.00449 0.01637 0.05774 11 1PY 0.19227 -0.05518 -0.05355 -0.02178 0.43330 12 1PZ 0.00723 0.29937 -0.01242 -0.04617 0.00819 13 4 C 1S 0.00518 0.00891 -0.02374 0.10609 0.02104 14 1PX -0.00165 0.00478 0.15734 -0.01448 0.01139 15 1PY 0.00539 -0.00617 0.04065 0.59677 0.00509 16 1PZ 0.00131 -0.00261 -0.39320 0.01163 -0.05312 17 5 C 1S -0.00439 0.00830 -0.02520 -0.09649 0.01495 18 1PX -0.00029 0.00407 0.16886 -0.13087 0.00271 19 1PY 0.00600 0.00652 -0.00084 0.58968 0.03739 20 1PZ -0.00040 -0.00343 -0.40393 -0.00744 -0.05635 21 6 C 1S -0.01175 -0.09947 -0.03085 0.05206 0.14099 22 1PX -0.10878 -0.20200 -0.02194 -0.02239 0.18095 23 1PY 0.17456 -0.00052 0.05185 0.00622 -0.41847 24 1PZ -0.00264 0.30795 -0.00838 0.04982 -0.00038 25 7 H 1S -0.07961 0.35553 -0.01952 0.06220 0.11426 26 8 H 1S 0.08071 0.35693 -0.01921 -0.07139 0.10053 27 9 H 1S 0.23880 0.06813 -0.03123 0.01044 0.31914 28 10 H 1S -0.00028 -0.01405 -0.36323 0.22153 -0.06557 29 11 H 1S 0.00039 -0.01335 -0.36940 -0.22968 -0.08312 30 12 H 1S 0.08578 -0.25788 0.03889 -0.08027 -0.22724 31 13 H 1S -0.00426 0.00087 0.41722 -0.24351 0.02970 32 14 H 1S 0.00243 0.00031 0.40635 0.23313 0.04467 33 15 H 1S -0.08707 -0.25199 0.04110 0.08922 -0.21929 34 16 H 1S -0.24181 0.07190 -0.03208 -0.04186 0.32274 26 27 28 29 30 V V V V V Eigenvalues -- 0.21992 0.22135 0.22894 0.23588 0.23743 1 1 C 1S 0.32681 0.34076 -0.01276 0.07652 0.04839 2 1PX -0.24327 0.12227 0.08770 -0.04172 0.03256 3 1PY 0.06682 -0.01899 -0.04346 -0.27406 -0.01090 4 1PZ 0.19129 -0.16902 -0.10744 0.11680 -0.05026 5 2 C 1S -0.33289 -0.35415 -0.03365 -0.10588 -0.05201 6 1PX 0.22608 -0.11436 0.07189 0.10070 -0.03556 7 1PY 0.13426 -0.04320 0.04274 -0.23387 -0.01833 8 1PZ -0.20395 0.17073 -0.09964 -0.10336 0.05728 9 3 C 1S 0.19936 0.13695 0.40766 -0.21157 -0.07055 10 1PX 0.24006 -0.03853 -0.04414 -0.00262 0.00246 11 1PY 0.13351 0.15534 -0.09028 0.37486 0.04123 12 1PZ -0.34747 0.10604 0.12976 0.01036 -0.02384 13 4 C 1S -0.00550 0.07037 0.07709 0.02950 -0.49932 14 1PX -0.01336 -0.02434 0.00469 -0.00693 0.10534 15 1PY -0.02805 0.11916 -0.07204 -0.02570 -0.14319 16 1PZ 0.00308 0.01628 -0.01415 0.01743 -0.08689 17 5 C 1S 0.00568 -0.07050 0.09510 -0.03999 0.51890 18 1PX 0.01910 -0.00323 -0.01524 0.01436 -0.07618 19 1PY -0.02404 0.12185 0.04779 -0.03090 -0.15039 20 1PZ -0.00140 -0.01622 -0.01914 -0.01578 0.07806 21 6 C 1S -0.19206 -0.14246 0.43025 0.18985 0.04802 22 1PX -0.25698 0.00409 -0.06714 -0.07409 -0.00373 23 1PY 0.04333 0.14822 0.10789 0.35913 0.03939 24 1PZ 0.34785 -0.11523 0.13210 -0.03605 0.01385 25 7 H 1S -0.05098 -0.41504 -0.06734 0.15812 -0.06855 26 8 H 1S 0.04262 0.42836 -0.05515 -0.11859 0.07876 27 9 H 1S -0.07378 0.05475 -0.34268 0.46090 0.06485 28 10 H 1S -0.00607 0.02118 -0.09285 -0.02210 0.20014 29 11 H 1S 0.00806 -0.02232 -0.09637 0.03343 -0.22434 30 12 H 1S -0.21591 0.28444 -0.33966 0.00244 -0.02383 31 13 H 1S 0.01383 -0.00125 -0.05766 0.06013 -0.37685 32 14 H 1S -0.01633 0.00274 -0.05752 -0.05219 0.36087 33 15 H 1S 0.20692 -0.27767 -0.33624 0.03358 0.04734 34 16 H 1S 0.08852 -0.03893 -0.38414 -0.44075 -0.04759 31 32 33 34 V V V V Eigenvalues -- 0.23856 0.24647 0.24665 0.24896 1 1 C 1S -0.31230 0.01297 -0.00050 0.03322 2 1PX -0.01991 0.02567 0.03473 0.18014 3 1PY -0.23889 0.00332 0.01504 0.07043 4 1PZ 0.11193 -0.02106 -0.03371 -0.25506 5 2 C 1S -0.30178 -0.00646 0.00763 -0.03218 6 1PX -0.08478 0.01718 0.01448 -0.19802 7 1PY 0.24841 -0.00527 0.00353 0.01739 8 1PZ 0.11329 -0.01129 -0.00374 0.26070 9 3 C 1S 0.11770 0.04589 0.04945 -0.33583 10 1PX 0.16715 -0.01830 -0.02813 0.05862 11 1PY -0.12936 0.01416 0.00279 -0.10204 12 1PZ -0.24697 0.02423 0.03198 -0.16419 13 4 C 1S -0.03315 -0.14009 -0.36674 0.09381 14 1PX -0.00284 0.12759 -0.10706 0.00107 15 1PY 0.02660 0.21355 0.19670 -0.02771 16 1PZ -0.00246 -0.33468 0.31028 0.01205 17 5 C 1S -0.03547 -0.31091 -0.19925 -0.06149 18 1PX 0.00353 -0.09111 0.15387 -0.00092 19 1PY -0.02348 -0.17101 -0.21620 -0.00210 20 1PZ 0.00105 0.37292 -0.24848 -0.01404 21 6 C 1S 0.09848 0.06361 0.08186 0.31529 22 1PX 0.12948 -0.02545 -0.02117 -0.02104 23 1PY 0.13822 -0.01292 -0.02684 -0.10986 24 1PZ -0.23722 0.03679 0.04152 0.15503 25 7 H 1S 0.37727 -0.03420 -0.03725 -0.25289 26 8 H 1S 0.37834 -0.01090 -0.01596 0.25712 27 9 H 1S -0.22042 -0.01732 -0.03453 0.10941 28 10 H 1S 0.02938 -0.09518 0.56705 -0.06972 29 11 H 1S 0.03148 0.55703 0.02737 0.03754 30 12 H 1S 0.17620 -0.08165 -0.10647 -0.38348 31 13 H 1S 0.03226 -0.00606 0.42199 0.06334 32 14 H 1S 0.03376 0.43434 0.10030 -0.09587 33 15 H 1S 0.18237 -0.06443 -0.06851 0.40784 34 16 H 1S -0.17966 -0.03931 -0.03464 -0.09885 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10260 2 1PX 0.04806 1.00052 3 1PY 0.03025 0.02400 0.99473 4 1PZ -0.03875 -0.00770 -0.02697 1.04542 5 2 C 1S 0.27122 0.07512 -0.47391 0.02858 1.10234 6 1PX -0.05152 0.25784 0.10419 0.15030 0.05340 7 1PY 0.47688 0.14127 -0.64632 0.04450 -0.01616 8 1PZ 0.03229 0.15720 -0.00916 0.21588 -0.03974 9 3 C 1S -0.00318 -0.00508 0.00870 -0.01372 0.31336 10 1PX 0.00064 0.00617 0.02265 -0.01169 0.28107 11 1PY -0.01601 -0.01807 0.02132 -0.00297 0.31062 12 1PZ -0.00842 -0.00840 -0.00080 -0.00645 -0.28483 13 4 C 1S -0.00437 0.01936 0.00527 0.01365 -0.00210 14 1PX -0.01160 0.17152 0.03515 0.12687 -0.00037 15 1PY -0.00140 0.00441 -0.00108 0.00253 0.00081 16 1PZ -0.00433 0.06691 0.01478 0.04830 0.00630 17 5 C 1S -0.00197 0.02387 0.00643 0.02612 -0.00443 18 1PX -0.00052 -0.01331 -0.00292 -0.00963 -0.01165 19 1PY -0.00070 0.02296 0.00759 0.02094 -0.00150 20 1PZ 0.00661 -0.00050 0.00704 0.00414 -0.00452 21 6 C 1S 0.31218 -0.37659 0.20094 0.27606 -0.00313 22 1PX 0.35449 0.24095 0.33190 0.68454 -0.00351 23 1PY -0.22282 0.37764 0.02210 -0.05692 0.01555 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1PZ 0.00064 -0.00679 0.00346 0.02003 -0.10549 17 5 C 1S 0.02070 -0.00026 0.01405 -0.00394 -0.00571 18 1PX 0.15742 0.00987 0.11379 -0.03417 0.02314 19 1PY 0.03654 0.00031 0.02664 -0.00572 -0.01363 20 1PZ 0.06326 0.00252 0.04437 -0.01466 0.00810 21 6 C 1S -0.00254 -0.00939 -0.01363 -0.02732 0.03178 22 1PX 0.00877 -0.02640 -0.01143 0.02350 -0.20213 23 1PY 0.01422 0.01867 -0.00020 0.02499 -0.08368 24 1PZ -0.00737 -0.00147 -0.00536 0.00782 -0.12603 25 7 H 1S -0.00386 -0.02325 -0.00952 0.03903 0.04517 26 8 H 1S 0.45804 -0.30081 -0.58699 -0.01124 -0.01511 27 9 H 1S 0.01385 0.00255 -0.00393 0.55380 0.03852 28 10 H 1S 0.02064 -0.00062 0.01388 0.00818 -0.01967 29 11 H 1S 0.00003 -0.00101 0.00121 0.00392 -0.02128 30 12 H 1S -0.01825 -0.02626 -0.01779 0.00360 -0.00214 31 13 H 1S -0.00283 0.00140 -0.00159 0.00405 -0.02281 32 14 H 1S 0.02852 -0.00093 0.02441 -0.00056 -0.02796 33 15 H 1S 0.02301 0.01056 -0.00465 0.55353 -0.35955 34 16 H 1S -0.00694 0.07321 0.01001 0.01114 -0.01208 11 12 13 14 15 11 1PY 1.09090 12 1PZ 0.04284 1.06906 13 4 C 1S 0.01717 -0.03884 1.11795 14 1PX 0.05117 -0.13918 0.00094 1.02548 15 1PY 0.00550 0.01357 -0.06300 0.00281 1.02889 16 1PZ 0.01470 -0.06738 -0.00490 -0.03863 0.00071 17 5 C 1S -0.00460 -0.01075 0.31580 -0.00165 0.50726 18 1PX -0.01062 -0.01455 0.10984 0.77763 0.12819 19 1PY 0.00263 -0.01248 -0.49548 0.20834 -0.60662 20 1PZ -0.00420 -0.00903 0.01829 0.27075 0.01428 21 6 C 1S -0.01838 0.00955 -0.00387 -0.03624 -0.00265 22 1PX 0.02592 -0.11855 -0.00610 0.01403 0.01650 23 1PY 0.01449 -0.04879 0.00349 0.01195 0.01000 24 1PZ 0.01685 -0.11562 -0.01025 -0.01837 0.00824 25 7 H 1S 0.03345 -0.02052 0.00241 0.00162 0.00079 26 8 H 1S -0.00730 0.01978 0.00053 0.01406 0.00294 27 9 H 1S -0.80844 -0.09567 -0.00346 0.00246 -0.00019 28 10 H 1S 0.00039 -0.01522 0.55574 0.24361 -0.38336 29 11 H 1S 0.00478 -0.01266 -0.00521 -0.01137 -0.01451 30 12 H 1S 0.01543 0.00263 -0.00344 -0.04708 -0.00042 31 13 H 1S 0.00530 -0.01420 -0.00664 -0.01068 -0.01789 32 14 H 1S 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-0.01457 34 16 H 1S -0.00153 -0.00381 0.00406 0.00125 0.00259 21 22 23 24 25 21 6 C 1S 1.12336 22 1PX -0.04002 0.99459 23 1PY 0.02513 -0.00261 1.09655 24 1PZ 0.03683 -0.02265 -0.05007 1.06701 25 7 H 1S -0.01121 -0.01637 0.00296 0.01969 0.86279 26 8 H 1S 0.03883 0.05246 -0.02029 -0.02094 -0.01331 27 9 H 1S 0.01100 -0.00948 -0.00847 -0.00046 -0.01302 28 10 H 1S 0.00401 -0.01834 -0.00972 -0.01154 0.00212 29 11 H 1S 0.00814 -0.01882 -0.00540 -0.01511 0.00714 30 12 H 1S 0.55315 -0.26441 -0.36643 0.67119 0.08405 31 13 H 1S -0.00038 -0.02960 -0.00386 -0.01704 0.00038 32 14 H 1S 0.00392 -0.01935 -0.01038 -0.01362 0.00102 33 15 H 1S 0.00344 0.00264 -0.01506 0.00283 0.00779 34 16 H 1S 0.55318 -0.17049 0.79266 -0.08718 -0.02088 26 27 28 29 30 26 8 H 1S 0.86332 27 9 H 1S -0.02089 0.86106 28 10 H 1S 0.00696 0.00812 0.85426 29 11 H 1S 0.00202 -0.00141 -0.02571 0.85457 30 12 H 1S 0.00781 -0.00108 0.00192 -0.00240 0.84689 31 13 H 1S 0.00117 -0.00120 0.08452 -0.01051 0.01339 32 14 H 1S 0.00038 0.00771 -0.00985 0.08455 0.00506 33 15 H 1S 0.08442 -0.00525 -0.00280 0.00211 0.04672 34 16 H 1S -0.01304 0.00427 -0.00137 0.00778 -0.00591 31 32 33 34 31 13 H 1S 0.86148 32 14 H 1S -0.02599 0.86156 33 15 H 1S 0.00475 0.01551 0.84665 34 16 H 1S 0.00775 -0.00103 -0.00078 0.86166 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10260 2 1PX 0.00000 1.00052 3 1PY 0.00000 0.00000 0.99473 4 1PZ 0.00000 0.00000 0.00000 1.04542 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10234 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 1.00970 7 1PY 0.00000 0.98177 8 1PZ 0.00000 0.00000 1.04199 9 3 C 1S 0.00000 0.00000 0.00000 1.12322 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00577 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 1.09090 12 1PZ 0.00000 1.06906 13 4 C 1S 0.00000 0.00000 1.11795 14 1PX 0.00000 0.00000 0.00000 1.02548 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02889 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 1.11823 17 5 C 1S 0.00000 1.11771 18 1PX 0.00000 0.00000 1.02388 19 1PY 0.00000 0.00000 0.00000 1.02713 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11699 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 1.12336 22 1PX 0.00000 0.99459 23 1PY 0.00000 0.00000 1.09655 24 1PZ 0.00000 0.00000 0.00000 1.06701 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86279 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 0.86332 27 9 H 1S 0.00000 0.86106 28 10 H 1S 0.00000 0.00000 0.85426 29 11 H 1S 0.00000 0.00000 0.00000 0.85457 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.84689 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 0.86148 32 14 H 1S 0.00000 0.86156 33 15 H 1S 0.00000 0.00000 0.84665 34 16 H 1S 0.00000 0.00000 0.00000 0.86166 Gross orbital populations: 1 1 1 C 1S 1.10260 2 1PX 1.00052 3 1PY 0.99473 4 1PZ 1.04542 5 2 C 1S 1.10234 6 1PX 1.00970 7 1PY 0.98177 8 1PZ 1.04199 9 3 C 1S 1.12322 10 1PX 1.00577 11 1PY 1.09090 12 1PZ 1.06906 13 4 C 1S 1.11795 14 1PX 1.02548 15 1PY 1.02889 16 1PZ 1.11823 17 5 C 1S 1.11771 18 1PX 1.02388 19 1PY 1.02713 20 1PZ 1.11699 21 6 C 1S 1.12336 22 1PX 0.99459 23 1PY 1.09655 24 1PZ 1.06701 25 7 H 1S 0.86279 26 8 H 1S 0.86332 27 9 H 1S 0.86106 28 10 H 1S 0.85426 29 11 H 1S 0.85457 30 12 H 1S 0.84689 31 13 H 1S 0.86148 32 14 H 1S 0.86156 33 15 H 1S 0.84665 34 16 H 1S 0.86166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.143264 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.135800 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.288943 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.290546 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.285706 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.281507 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 0.862786 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863323 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861055 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854261 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854573 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846890 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 0.861484 0.000000 0.000000 0.000000 14 H 0.000000 0.861556 0.000000 0.000000 15 H 0.000000 0.000000 0.846650 0.000000 16 H 0.000000 0.000000 0.000000 0.861656 Mulliken charges: 1 1 C -0.143264 2 C -0.135800 3 C -0.288943 4 C -0.290546 5 C -0.285706 6 C -0.281507 7 H 0.137214 8 H 0.136677 9 H 0.138945 10 H 0.145739 11 H 0.145427 12 H 0.153110 13 H 0.138516 14 H 0.138444 15 H 0.153350 16 H 0.138344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006050 2 C 0.000877 3 C 0.003352 4 C -0.006363 5 C -0.001763 6 C 0.009948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2819 Y= -0.0026 Z= 0.1252 Tot= 0.3085 N-N= 1.434718251780D+02 E-N=-2.449162934749D+02 KE=-2.102124987153D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058176 -1.072657 2 O -0.958833 -0.975238 3 O -0.934060 -0.943588 4 O -0.805314 -0.816339 5 O -0.752500 -0.778729 6 O -0.661158 -0.681854 7 O -0.620723 -0.611877 8 O -0.588649 -0.585998 9 O -0.537660 -0.502655 10 O -0.515697 -0.491375 11 O -0.508272 -0.504663 12 O -0.460681 -0.479238 13 O -0.454141 -0.446235 14 O -0.439190 -0.446923 15 O -0.429104 -0.459992 16 O -0.338895 -0.357681 17 O -0.333208 -0.355584 18 V 0.016160 -0.263073 19 V 0.039452 -0.251671 20 V 0.091412 -0.220065 21 V 0.175586 -0.176556 22 V 0.194990 -0.202550 23 V 0.209860 -0.237603 24 V 0.215761 -0.163291 25 V 0.217064 -0.195690 26 V 0.219915 -0.164470 27 V 0.221349 -0.240434 28 V 0.228943 -0.244646 29 V 0.235876 -0.196439 30 V 0.237432 -0.233918 31 V 0.238557 -0.202731 32 V 0.246474 -0.210189 33 V 0.246646 -0.216854 34 V 0.248965 -0.209281 Total kinetic energy from orbitals=-2.102124987153D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C6H10|XS3015|23-Jan-2018| 0||# opt=(calcfc,modredundant,noeigen) freq pm6 geom=connectivity inte gral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.698 5613919,1.6095265379,0.3960841074|C,-0.7447175503,1.6290331817,0.39833 67268|C,-1.4702504894,0.5743862955,-0.0415844374|C,-0.694975785,-0.952 5635148,1.4168117383|C,0.6583722169,-0.952337348,1.4050918709|C,1.3925 805124,0.5320060677,-0.0432435137|H,1.2012119878,2.430082688,0.9085360 876|H,-1.2227954111,2.4642635017,0.9111699295|H,-2.5424314349,0.519758 337,0.0888436059|H,-1.264943813,-0.3979226112,2.1510385758|H,1.2379016 99,-0.409427801,2.1419492514|H,0.9871544989,-0.1845450585,-0.750148928 6|H,1.2305469559,-1.6761414726,0.8381710715|H,-1.2794672956,-1.6626841 834,0.8471185803|H,-1.0855235569,-0.1631528493,-0.7369689266|H,2.46542 33133,0.4547492693,0.0755826806||Version=EM64W-G09RevD.01|State=1-A|HF =0.106793|RMSD=6.712e-009|RMSF=6.256e-003|Dipole=0.0122105,-0.1207003, -0.003464|PG=C01 [X(C6H10)]||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 19:35:46 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6985613919,1.6095265379,0.3960841074 C,0,-0.7447175503,1.6290331817,0.3983367268 C,0,-1.4702504894,0.5743862955,-0.0415844374 C,0,-0.694975785,-0.9525635148,1.4168117383 C,0,0.6583722169,-0.952337348,1.4050918709 C,0,1.3925805124,0.5320060677,-0.0432435137 H,0,1.2012119878,2.430082688,0.9085360876 H,0,-1.2227954111,2.4642635017,0.9111699295 H,0,-2.5424314349,0.519758337,0.0888436059 H,0,-1.264943813,-0.3979226112,2.1510385758 H,0,1.237901699,-0.409427801,2.1419492514 H,0,0.9871544989,-0.1845450585,-0.7501489286 H,0,1.2305469559,-1.6761414726,0.8381710715 H,0,-1.2794672956,-1.6626841834,0.8471185803 H,0,-1.0855235569,-0.1631528493,-0.7369689266 H,0,2.4654233133,0.4547492693,0.0755826806 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4434 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3549 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3536 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.2493 frozen, calculate D2E/DX2 analyt! ! R7 R(3,9) 1.0815 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.4147 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0842 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3534 calculate D2E/DX2 analytically ! ! R11 R(4,9) 2.71 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0824 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(5,6) 2.2 frozen, calculate D2E/DX2 analyt! ! R15 R(5,11) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(5,13) 1.0829 calculate D2E/DX2 analytically ! ! R17 R(5,16) 2.6482 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(6,13) 2.3831 calculate D2E/DX2 analytically ! ! R20 R(6,16) 1.0822 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.5633 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.7506 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.9853 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6628 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.7085 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.972 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 122.1113 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 124.0471 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 123.2478 calculate D2E/DX2 analytically ! ! A10 A(9,3,14) 89.2636 calculate D2E/DX2 analytically ! ! A11 A(9,3,15) 113.2525 calculate D2E/DX2 analytically ! ! A12 A(14,3,15) 65.0265 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 132.6367 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 122.1643 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 122.3973 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 72.2438 calculate D2E/DX2 analytically ! ! A17 A(9,4,14) 74.3517 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 114.1452 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.8483 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 121.947 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 122.1931 calculate D2E/DX2 analytically ! ! A22 A(4,5,16) 133.3759 calculate D2E/DX2 analytically ! ! A23 A(6,5,11) 86.0508 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 114.1047 calculate D2E/DX2 analytically ! ! A25 A(11,5,16) 73.1515 calculate D2E/DX2 analytically ! ! A26 A(13,5,16) 74.4408 calculate D2E/DX2 analytically ! ! A27 A(1,6,5) 98.7523 calculate D2E/DX2 analytically ! ! A28 A(1,6,12) 123.0249 calculate D2E/DX2 analytically ! ! A29 A(1,6,13) 125.6017 calculate D2E/DX2 analytically ! ! A30 A(1,6,16) 121.9374 calculate D2E/DX2 analytically ! ! A31 A(5,6,12) 81.8742 calculate D2E/DX2 analytically ! ! A32 A(12,6,13) 66.6519 calculate D2E/DX2 analytically ! ! A33 A(12,6,16) 113.2527 calculate D2E/DX2 analytically ! ! A34 A(13,6,16) 87.7445 calculate D2E/DX2 analytically ! ! A35 A(3,9,4) 53.8916 calculate D2E/DX2 analytically ! ! A36 A(3,14,4) 68.1849 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1989 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.5956 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.693 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1015 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -61.2347 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 24.7229 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) -58.6187 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,16) -171.5277 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 108.86 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -165.1824 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,13) 111.476 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) -1.433 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,9) 170.8665 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,14) 56.929 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,15) -23.4979 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) 0.4609 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,14) -113.4766 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,15) 166.0965 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,4) -108.0385 calculate D2E/DX2 analytically ! ! D20 D(14,3,9,4) 22.7283 calculate D2E/DX2 analytically ! ! D21 D(15,3,9,4) 85.0126 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,4) 6.6396 calculate D2E/DX2 analytically ! ! D23 D(9,3,14,4) -122.6253 calculate D2E/DX2 analytically ! ! D24 D(15,3,14,4) 121.1735 calculate D2E/DX2 analytically ! ! D25 D(9,4,5,6) -1.7884 calculate D2E/DX2 analytically ! ! D26 D(9,4,5,11) 96.1904 calculate D2E/DX2 analytically ! ! D27 D(9,4,5,13) -99.7953 calculate D2E/DX2 analytically ! ! D28 D(9,4,5,16) -0.6593 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -96.9123 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 1.0665 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,13) 165.0808 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,16) -95.7832 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,6) 96.8395 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,11) -165.1818 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,13) -1.1674 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,16) 97.9686 calculate D2E/DX2 analytically ! ! D37 D(5,4,9,3) 3.463 calculate D2E/DX2 analytically ! ! D38 D(10,4,9,3) 121.1725 calculate D2E/DX2 analytically ! ! D39 D(14,4,9,3) -116.4332 calculate D2E/DX2 analytically ! ! D40 D(5,4,14,3) -110.5193 calculate D2E/DX2 analytically ! ! D41 D(9,4,14,3) 20.4262 calculate D2E/DX2 analytically ! ! D42 D(10,4,14,3) 82.2207 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,1) 52.4515 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,12) -69.8947 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,1) -70.1621 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,12) 167.4916 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698561 1.609527 0.396084 2 6 0 -0.744718 1.629033 0.398337 3 6 0 -1.470250 0.574386 -0.041584 4 6 0 -0.694976 -0.952564 1.416812 5 6 0 0.658372 -0.952337 1.405092 6 6 0 1.392581 0.532006 -0.043244 7 1 0 1.201212 2.430083 0.908536 8 1 0 -1.222795 2.464264 0.911170 9 1 0 -2.542431 0.519758 0.088844 10 1 0 -1.264944 -0.397923 2.151039 11 1 0 1.237902 -0.409428 2.141949 12 1 0 0.987154 -0.184545 -0.750149 13 1 0 1.230547 -1.676141 0.838171 14 1 0 -1.279467 -1.662684 0.847119 15 1 0 -1.085524 -0.163153 -0.736969 16 1 0 2.465423 0.454749 0.075583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443413 0.000000 3 C 2.442706 1.353591 0.000000 4 C 3.090006 2.775681 2.249343 0.000000 5 C 2.753699 3.105751 2.992456 1.353399 0.000000 6 C 1.354888 2.442643 2.863145 2.948491 2.200003 7 H 1.090219 2.165323 3.388665 3.911032 3.461504 8 H 2.165064 1.090489 2.130871 3.494134 3.931401 9 H 3.433078 2.134959 1.081466 2.710041 3.760947 10 H 3.311355 2.729679 2.407308 1.082395 2.136108 11 H 2.723070 3.335609 3.615218 2.134675 1.083312 12 H 2.148448 2.758164 2.667748 2.848707 2.311421 13 H 3.357687 3.875475 3.623969 2.136827 1.082901 14 H 3.850116 3.364932 2.414679 1.081874 2.138025 15 H 2.758471 2.148720 1.084222 2.326901 2.872701 16 H 2.134955 3.433383 3.939235 3.710465 2.648192 6 7 8 9 10 6 C 0.000000 7 H 2.131948 0.000000 8 H 3.388911 2.424250 0.000000 9 H 3.937247 4.282067 2.489731 0.000000 10 H 3.569605 3.952638 3.119481 2.593600 0.000000 11 H 2.384385 3.096042 3.978436 4.401085 2.502888 12 H 1.085141 3.103761 3.828844 3.695663 3.678908 13 H 2.383078 4.106932 4.813229 4.429315 3.095955 14 H 3.570609 4.786260 4.127834 2.633081 1.816601 15 H 2.665614 3.829062 3.104597 1.808567 2.903084 16 H 1.082164 2.488772 4.282442 5.008294 4.353183 11 12 13 14 15 11 H 0.000000 12 H 2.911645 0.000000 13 H 1.817816 2.192455 0.000000 14 H 3.095866 3.142250 2.510066 0.000000 15 H 3.707712 2.072830 3.183455 2.189873 0.000000 16 H 2.554111 1.809920 2.578208 4.370698 3.694762 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 1.147664 0.869305 -0.294302 2 6 0 1.338906 -0.561375 -0.298973 3 6 0 0.625271 -1.376268 0.512744 4 6 0 -1.421711 -0.846761 -0.254739 5 6 0 -1.580406 0.497288 -0.248550 6 6 0 0.241485 1.461027 0.520821 7 1 0 1.645925 1.433565 -1.082923 8 1 0 1.968855 -0.969069 -1.090247 9 1 0 0.655160 -2.453043 0.416666 10 1 0 -1.121982 -1.387500 -1.143188 11 1 0 -1.431174 1.096213 -1.138821 12 1 0 -0.099441 1.014311 1.449123 13 1 0 -2.098984 1.013337 0.549852 14 1 0 -1.787081 -1.477270 0.544895 15 1 0 0.165357 -1.041493 1.435752 16 1 0 -0.003888 2.511659 0.436885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3267938 3.7369757 2.3862820 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.168771288158 1.642747505850 -0.556149753459 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.530164869310 -1.060845477793 -0.564976551190 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 1.181591112551 -2.600769683926 0.968946025911 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 -2.686645031779 -1.600145741941 -0.481387644939 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.986534820255 0.939737474668 -0.469691685179 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.456340393634 2.760940897273 0.984208998775 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 3.110348119933 2.709045223698 -2.046427572104 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 3.720597138296 -1.831274895463 -2.060268668730 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 1.238073770146 -4.635578617469 0.787385260866 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.120238031910 -2.621995736882 -2.160313125855 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 -2.704527696985 2.071542056047 -2.152060109578 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -0.187916099513 1.916769326537 2.738446048080 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -3.966504095215 1.914929079636 1.039070041556 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.377092833140 -2.791636589714 1.029701810136 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.312479808581 -1.968136639165 2.713177893212 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -0.007346949914 4.746346947989 0.825592082903 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4718251780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_ts_ts_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106793028441 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.33D-01 Max=2.85D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.95D-02 Max=2.03D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.04D-03 Max=4.42D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.09D-03 Max=7.59D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.38D-04 Max=7.69D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=2.12D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=5.30D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=9.85D-07 Max=7.97D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 5 RMS=1.46D-07 Max=7.00D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=2.08D-08 Max=9.38D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.05D-09 Max=1.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 49.71 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 -- -1.05818 -0.95883 -0.93406 -0.80531 -0.75250 Alpha occ. eigenvalues -- -0.66116 -0.62072 -0.58865 -0.53766 -0.51570 Alpha occ. eigenvalues -- -0.50827 -0.46068 -0.45414 -0.43919 -0.42910 Alpha occ. eigenvalues -- -0.33889 -0.33321 Alpha virt. eigenvalues -- 0.01616 0.03945 0.09141 0.17559 0.19499 Alpha virt. eigenvalues -- 0.20986 0.21576 0.21706 0.21992 0.22135 Alpha virt. eigenvalues -- 0.22894 0.23588 0.23743 0.23856 0.24647 Alpha virt. eigenvalues -- 0.24665 0.24896 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05818 -0.95883 -0.93406 -0.80531 -0.75250 1 1 C 1S 0.42113 -0.27467 0.31415 -0.28359 -0.16647 2 1PX -0.08005 -0.02356 -0.10810 -0.17272 -0.00098 3 1PY -0.06751 0.06410 0.19295 0.18069 -0.11166 4 1PZ 0.06460 -0.01327 0.07240 0.18457 -0.01227 5 2 C 1S 0.41798 -0.30705 -0.28999 -0.27686 0.17509 6 1PX -0.09318 0.00113 0.05487 -0.11891 0.03744 7 1PY 0.04626 -0.04438 0.21978 -0.22544 -0.10184 8 1PZ 0.06419 -0.02139 -0.07035 0.18411 -0.00021 9 3 C 1S 0.34802 -0.13600 -0.46601 0.36343 0.02171 10 1PX 0.02748 -0.10016 -0.05347 -0.05830 0.14579 11 1PY 0.10514 -0.05660 -0.00556 -0.09520 0.04384 12 1PZ -0.06159 0.04639 0.06587 0.12045 -0.06623 13 4 C 1S 0.27194 0.50830 -0.13091 -0.12239 -0.40931 14 1PX 0.03433 -0.05268 -0.03142 0.05174 -0.01521 15 1PY 0.07132 0.15260 0.06004 -0.06559 0.29089 16 1PZ 0.01211 -0.00153 -0.00762 0.05450 -0.00224 17 5 C 1S 0.27636 0.51965 0.06842 -0.10641 0.41023 18 1PX 0.05112 -0.01517 0.02143 0.03479 -0.05931 19 1PY -0.05825 -0.15247 0.08713 0.08695 0.28431 20 1PZ 0.01204 -0.00233 0.00993 0.05682 0.00159 21 6 C 1S 0.35646 -0.08142 0.47406 0.35879 -0.03462 22 1PX 0.05288 -0.11001 0.06429 -0.08384 -0.15427 23 1PY -0.09357 0.02798 0.00928 0.07626 0.00726 24 1PZ -0.06302 0.03800 -0.06874 0.12408 0.05766 25 7 H 1S 0.14022 -0.11054 0.14208 -0.19684 -0.10488 26 8 H 1S 0.13893 -0.12486 -0.13160 -0.19320 0.11494 27 9 H 1S 0.11908 -0.03782 -0.21891 0.21596 -0.01547 28 10 H 1S 0.11733 0.18947 -0.08523 -0.05418 -0.27657 29 11 H 1S 0.11968 0.19792 0.06157 -0.04469 0.27676 30 12 H 1S 0.16518 -0.00028 0.17033 0.23382 0.04393 31 13 H 1S 0.11460 0.21071 0.05781 -0.00254 0.29364 32 14 H 1S 0.11226 0.20236 -0.08284 -0.01341 -0.29442 33 15 H 1S 0.16188 -0.02021 -0.17140 0.23407 -0.05724 34 16 H 1S 0.12328 -0.01214 0.22142 0.21439 0.01221 6 7 8 9 10 O O O O O Eigenvalues -- -0.66116 -0.62072 -0.58865 -0.53766 -0.51570 1 1 C 1S 0.27933 -0.00726 0.02659 -0.01791 -0.00620 2 1PX 0.04861 0.08368 0.19607 0.19466 0.11582 3 1PY 0.16737 0.31919 -0.01110 -0.25772 0.01503 4 1PZ -0.12311 -0.22799 -0.14490 -0.19191 -0.02562 5 2 C 1S -0.27877 -0.00224 0.02023 -0.01453 -0.02162 6 1PX -0.09014 0.16589 0.18168 0.11843 0.15903 7 1PY 0.14290 -0.28667 0.06604 0.29992 0.01834 8 1PZ 0.11860 -0.23277 -0.14141 -0.18841 -0.08910 9 3 C 1S 0.24376 0.05887 -0.00552 -0.00350 0.02665 10 1PX -0.14247 0.07540 -0.06903 -0.24939 -0.00848 11 1PY -0.14617 -0.34245 -0.11267 -0.07999 -0.13345 12 1PZ 0.24858 -0.15591 0.14655 0.28987 0.14786 13 4 C 1S -0.14251 0.02155 -0.00450 -0.02432 0.00863 14 1PX 0.00905 0.00358 -0.18046 0.14967 0.01586 15 1PY 0.10198 -0.07263 -0.06655 -0.19416 0.56154 16 1PZ 0.03390 -0.13280 0.43782 -0.21004 -0.04970 17 5 C 1S 0.14513 0.01060 -0.00406 -0.02450 0.01201 18 1PX -0.03474 -0.01094 -0.19217 0.09817 0.15057 19 1PY 0.09340 0.06599 0.01892 0.22525 -0.54110 20 1PZ -0.04737 -0.13210 0.43924 -0.20542 -0.04165 21 6 C 1S -0.24258 0.06398 -0.01027 -0.00375 0.04210 22 1PX 0.17176 -0.01895 -0.09312 -0.26235 -0.00273 23 1PY -0.09541 0.35597 0.08733 0.02004 -0.00968 24 1PZ -0.25593 -0.14900 0.14638 0.28754 0.17691 25 7 H 1S 0.25729 0.23698 0.14190 0.06288 0.05754 26 8 H 1S -0.25299 0.24192 0.13493 0.06379 0.10028 27 9 H 1S 0.19633 0.26057 0.06398 0.03928 0.09666 28 10 H 1S -0.11761 0.11303 -0.24583 0.20175 -0.17134 29 11 H 1S 0.12504 0.10650 -0.24649 0.19911 -0.17862 30 12 H 1S -0.24578 -0.15058 0.09842 0.22932 0.13304 31 13 H 1S 0.07425 -0.03206 0.28284 -0.05762 -0.25531 32 14 H 1S -0.08027 -0.02498 0.28129 -0.05858 -0.26285 33 15 H 1S 0.24128 -0.15388 0.10100 0.23434 0.08129 34 16 H 1S -0.19060 0.26642 0.05987 0.04636 -0.00015 11 12 13 14 15 O O O O O Eigenvalues -- -0.50827 -0.46068 -0.45414 -0.43919 -0.42910 1 1 C 1S -0.05635 0.07702 0.02019 -0.05034 -0.02093 2 1PX 0.17524 0.24581 0.30447 -0.05620 -0.10973 3 1PY 0.03874 0.05496 0.15950 0.41605 0.00256 4 1PZ -0.22898 -0.20551 0.29256 -0.16794 0.12428 5 2 C 1S 0.05285 -0.07482 0.02326 -0.05101 0.02024 6 1PX -0.13714 -0.23129 0.35156 0.05327 0.10597 7 1PY -0.01037 -0.01702 -0.07354 -0.41571 0.01638 8 1PZ 0.22084 0.22516 0.27002 -0.16255 -0.12734 9 3 C 1S 0.05519 0.04166 -0.00044 -0.00651 -0.00084 10 1PX 0.01517 0.14574 0.28958 -0.08246 -0.11975 11 1PY 0.47928 -0.04543 0.05689 0.31327 0.06197 12 1PZ 0.10267 -0.30459 0.24936 0.06102 0.19625 13 4 C 1S 0.01483 0.00617 0.02119 -0.00799 -0.00441 14 1PX 0.00474 0.08077 -0.29112 0.14743 0.16763 15 1PY 0.08216 -0.00018 -0.09331 -0.04080 0.02616 16 1PZ 0.02709 -0.24795 -0.17263 0.03528 -0.39765 17 5 C 1S -0.01167 -0.00464 0.02144 -0.00483 0.00437 18 1PX 0.01491 -0.10094 -0.30625 0.13908 -0.16904 19 1PY -0.08172 -0.01362 0.02493 0.07560 -0.01892 20 1PZ -0.03786 0.23027 -0.19296 0.02567 0.39856 21 6 C 1S -0.04553 -0.04204 0.00118 -0.00685 0.00071 22 1PX -0.13835 -0.10727 0.31329 -0.00644 0.10076 23 1PY 0.47455 -0.08181 0.02319 -0.32986 0.08197 24 1PZ -0.05342 0.31834 0.23474 0.06204 -0.19594 25 7 H 1S 0.16424 0.27970 0.02238 0.23283 -0.13466 26 8 H 1S -0.14328 -0.27950 0.04418 0.22679 0.14186 27 9 H 1S -0.33073 0.08462 -0.05670 -0.27002 -0.06778 28 10 H 1S -0.04692 0.18628 0.07683 0.02082 0.29279 29 11 H 1S -0.00697 -0.17508 0.09519 0.02891 -0.29443 30 12 H 1S -0.14779 0.23477 0.06494 0.17799 -0.16325 31 13 H 1S -0.05815 0.17687 0.02017 -0.00801 0.30372 32 14 H 1S -0.01534 -0.17521 0.02848 0.00031 -0.30333 33 15 H 1S 0.17574 -0.23258 0.07539 0.17303 0.16616 34 16 H 1S 0.34240 -0.08756 -0.05270 -0.27373 0.05895 16 17 18 19 20 O O V V V Eigenvalues -- -0.33889 -0.33321 0.01616 0.03945 0.09141 1 1 C 1S 0.00506 0.00304 -0.00638 0.01471 0.04998 2 1PX 0.12830 0.37037 -0.30243 0.27387 0.33571 3 1PY 0.00394 0.08131 -0.08630 0.03365 0.04425 4 1PZ 0.08265 0.35008 -0.25667 0.21433 0.29881 5 2 C 1S 0.00444 0.00196 -0.00497 -0.01504 -0.04887 6 1PX 0.38433 -0.10942 -0.27861 -0.31704 -0.33214 7 1PY 0.03165 0.01179 0.00962 -0.03697 -0.04494 8 1PZ 0.33880 -0.12684 -0.22899 -0.25123 -0.29413 9 3 C 1S -0.06088 0.01083 -0.04964 0.01013 -0.02993 10 1PX 0.33178 -0.36746 0.47707 0.12352 0.34183 11 1PY -0.07857 0.03852 -0.05215 -0.00113 -0.03232 12 1PZ 0.14167 -0.25315 0.29950 0.08942 0.19154 13 4 C 1S 0.06857 -0.00763 0.02796 -0.03791 0.03612 14 1PX 0.41094 0.37360 0.17789 -0.53075 0.33031 15 1PY -0.03664 0.03569 -0.00729 -0.02117 0.00777 16 1PZ 0.13691 0.16953 0.07306 -0.20777 0.13435 17 5 C 1S 0.03528 0.06559 0.02218 0.04841 -0.04177 18 1PX 0.51437 0.12906 0.07609 0.53625 -0.33232 19 1PY 0.11737 0.08149 0.03126 0.11371 -0.07416 20 1PZ 0.21574 0.02666 0.03549 0.21561 -0.13917 21 6 C 1S -0.02562 -0.06280 -0.05215 -0.01701 0.03520 22 1PX -0.12596 0.43036 0.45382 -0.04496 -0.33764 23 1PY -0.02298 0.20091 0.17276 -0.00502 -0.12436 24 1PZ -0.13517 0.24845 0.30252 -0.03780 -0.19889 25 7 H 1S 0.00558 -0.04166 -0.02295 -0.00939 -0.00395 26 8 H 1S -0.03324 0.02807 -0.02363 0.00507 0.00532 27 9 H 1S 0.03393 -0.01676 0.00501 -0.00209 -0.01710 28 10 H 1S 0.05570 -0.04015 0.02729 0.02522 0.00164 29 11 H 1S -0.00671 0.06924 0.03356 -0.02328 -0.00319 30 12 H 1S -0.07084 -0.05443 0.01829 -0.05506 -0.01263 31 13 H 1S 0.00129 0.03479 0.04061 -0.03154 -0.00494 32 14 H 1S 0.02795 -0.01603 0.03238 0.03343 0.00280 33 15 H 1S -0.08227 -0.02590 0.00850 0.05327 0.01274 34 16 H 1S 0.00152 0.03491 0.00665 -0.00127 0.01753 21 22 23 24 25 V V V V V Eigenvalues -- 0.17559 0.19499 0.20986 0.21576 0.21706 1 1 C 1S -0.21431 0.01890 0.03748 -0.02557 -0.25983 2 1PX -0.09567 -0.27040 -0.01637 -0.03462 0.13228 3 1PY 0.57564 -0.01036 0.02302 -0.01029 -0.12565 4 1PZ 0.02635 0.29773 0.01485 0.02586 -0.11800 5 2 C 1S 0.21663 0.01179 0.03440 0.04286 -0.22938 6 1PX -0.06210 -0.25859 -0.00799 0.03066 0.08540 7 1PY 0.57911 -0.06429 -0.02501 -0.01113 0.16305 8 1PZ -0.02010 0.29640 0.01234 -0.02048 -0.11197 9 3 C 1S 0.01141 -0.09687 -0.02968 -0.05273 0.12705 10 1PX 0.05733 -0.19216 -0.00449 0.01637 0.05774 11 1PY 0.19227 -0.05518 -0.05355 -0.02178 0.43330 12 1PZ 0.00723 0.29937 -0.01242 -0.04617 0.00819 13 4 C 1S 0.00518 0.00891 -0.02374 0.10609 0.02104 14 1PX -0.00165 0.00478 0.15734 -0.01448 0.01139 15 1PY 0.00539 -0.00617 0.04065 0.59677 0.00509 16 1PZ 0.00131 -0.00261 -0.39320 0.01163 -0.05312 17 5 C 1S -0.00439 0.00830 -0.02520 -0.09649 0.01495 18 1PX -0.00029 0.00407 0.16886 -0.13087 0.00271 19 1PY 0.00600 0.00652 -0.00084 0.58968 0.03739 20 1PZ -0.00040 -0.00343 -0.40393 -0.00744 -0.05635 21 6 C 1S -0.01175 -0.09947 -0.03085 0.05206 0.14099 22 1PX -0.10878 -0.20200 -0.02194 -0.02239 0.18095 23 1PY 0.17456 -0.00052 0.05185 0.00622 -0.41847 24 1PZ -0.00264 0.30795 -0.00838 0.04982 -0.00038 25 7 H 1S -0.07961 0.35553 -0.01952 0.06220 0.11426 26 8 H 1S 0.08071 0.35693 -0.01921 -0.07139 0.10053 27 9 H 1S 0.23880 0.06813 -0.03123 0.01044 0.31914 28 10 H 1S -0.00028 -0.01405 -0.36323 0.22153 -0.06557 29 11 H 1S 0.00039 -0.01335 -0.36940 -0.22968 -0.08312 30 12 H 1S 0.08578 -0.25788 0.03889 -0.08027 -0.22724 31 13 H 1S -0.00426 0.00087 0.41722 -0.24351 0.02970 32 14 H 1S 0.00243 0.00031 0.40635 0.23313 0.04467 33 15 H 1S -0.08707 -0.25199 0.04110 0.08922 -0.21929 34 16 H 1S -0.24181 0.07190 -0.03208 -0.04186 0.32274 26 27 28 29 30 V V V V V Eigenvalues -- 0.21992 0.22135 0.22894 0.23588 0.23743 1 1 C 1S 0.32681 0.34076 -0.01276 0.07652 0.04839 2 1PX -0.24327 0.12227 0.08770 -0.04172 0.03256 3 1PY 0.06682 -0.01899 -0.04346 -0.27406 -0.01090 4 1PZ 0.19129 -0.16902 -0.10744 0.11680 -0.05026 5 2 C 1S -0.33289 -0.35415 -0.03365 -0.10588 -0.05201 6 1PX 0.22608 -0.11436 0.07189 0.10070 -0.03556 7 1PY 0.13426 -0.04320 0.04274 -0.23387 -0.01833 8 1PZ -0.20395 0.17073 -0.09964 -0.10336 0.05728 9 3 C 1S 0.19936 0.13695 0.40766 -0.21157 -0.07055 10 1PX 0.24006 -0.03853 -0.04414 -0.00262 0.00246 11 1PY 0.13351 0.15534 -0.09028 0.37486 0.04123 12 1PZ -0.34747 0.10604 0.12976 0.01036 -0.02384 13 4 C 1S -0.00550 0.07037 0.07709 0.02950 -0.49932 14 1PX -0.01336 -0.02434 0.00469 -0.00693 0.10534 15 1PY -0.02805 0.11916 -0.07204 -0.02570 -0.14319 16 1PZ 0.00308 0.01628 -0.01415 0.01743 -0.08689 17 5 C 1S 0.00568 -0.07050 0.09510 -0.03999 0.51890 18 1PX 0.01910 -0.00323 -0.01524 0.01436 -0.07618 19 1PY -0.02404 0.12185 0.04779 -0.03090 -0.15039 20 1PZ -0.00140 -0.01622 -0.01914 -0.01578 0.07806 21 6 C 1S -0.19206 -0.14246 0.43025 0.18985 0.04802 22 1PX -0.25698 0.00409 -0.06714 -0.07409 -0.00373 23 1PY 0.04333 0.14822 0.10789 0.35913 0.03939 24 1PZ 0.34785 -0.11523 0.13210 -0.03605 0.01385 25 7 H 1S -0.05098 -0.41504 -0.06734 0.15812 -0.06855 26 8 H 1S 0.04262 0.42836 -0.05515 -0.11859 0.07876 27 9 H 1S -0.07378 0.05475 -0.34268 0.46090 0.06485 28 10 H 1S -0.00607 0.02118 -0.09285 -0.02210 0.20014 29 11 H 1S 0.00806 -0.02232 -0.09637 0.03343 -0.22434 30 12 H 1S -0.21591 0.28444 -0.33966 0.00244 -0.02383 31 13 H 1S 0.01383 -0.00125 -0.05766 0.06013 -0.37685 32 14 H 1S -0.01633 0.00274 -0.05752 -0.05219 0.36087 33 15 H 1S 0.20692 -0.27767 -0.33624 0.03358 0.04734 34 16 H 1S 0.08852 -0.03893 -0.38414 -0.44075 -0.04759 31 32 33 34 V V V V Eigenvalues -- 0.23856 0.24647 0.24665 0.24896 1 1 C 1S -0.31230 0.01297 -0.00050 0.03322 2 1PX -0.01991 0.02567 0.03473 0.18014 3 1PY -0.23889 0.00332 0.01504 0.07043 4 1PZ 0.11193 -0.02106 -0.03371 -0.25506 5 2 C 1S -0.30178 -0.00646 0.00763 -0.03218 6 1PX -0.08478 0.01718 0.01448 -0.19802 7 1PY 0.24841 -0.00527 0.00353 0.01739 8 1PZ 0.11329 -0.01129 -0.00374 0.26070 9 3 C 1S 0.11770 0.04589 0.04945 -0.33583 10 1PX 0.16715 -0.01830 -0.02813 0.05862 11 1PY -0.12936 0.01416 0.00279 -0.10204 12 1PZ -0.24697 0.02423 0.03198 -0.16419 13 4 C 1S -0.03315 -0.14009 -0.36674 0.09381 14 1PX -0.00284 0.12759 -0.10706 0.00107 15 1PY 0.02660 0.21355 0.19670 -0.02770 16 1PZ -0.00246 -0.33468 0.31028 0.01205 17 5 C 1S -0.03547 -0.31091 -0.19925 -0.06149 18 1PX 0.00353 -0.09111 0.15387 -0.00092 19 1PY -0.02348 -0.17101 -0.21620 -0.00210 20 1PZ 0.00105 0.37292 -0.24848 -0.01404 21 6 C 1S 0.09848 0.06361 0.08186 0.31529 22 1PX 0.12948 -0.02545 -0.02117 -0.02104 23 1PY 0.13822 -0.01292 -0.02684 -0.10986 24 1PZ -0.23722 0.03679 0.04152 0.15503 25 7 H 1S 0.37727 -0.03420 -0.03725 -0.25289 26 8 H 1S 0.37834 -0.01090 -0.01596 0.25712 27 9 H 1S -0.22042 -0.01732 -0.03453 0.10941 28 10 H 1S 0.02938 -0.09518 0.56705 -0.06972 29 11 H 1S 0.03148 0.55703 0.02737 0.03754 30 12 H 1S 0.17620 -0.08165 -0.10647 -0.38348 31 13 H 1S 0.03226 -0.00606 0.42199 0.06334 32 14 H 1S 0.03376 0.43434 0.10030 -0.09587 33 15 H 1S 0.18237 -0.06443 -0.06851 0.40784 34 16 H 1S -0.17966 -0.03931 -0.03464 -0.09885 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10260 2 1PX 0.04806 1.00052 3 1PY 0.03025 0.02400 0.99473 4 1PZ -0.03875 -0.00770 -0.02697 1.04542 5 2 C 1S 0.27122 0.07512 -0.47391 0.02858 1.10234 6 1PX -0.05152 0.25784 0.10419 0.15030 0.05340 7 1PY 0.47688 0.14127 -0.64632 0.04450 -0.01616 8 1PZ 0.03229 0.15720 -0.00916 0.21588 -0.03974 9 3 C 1S -0.00318 -0.00508 0.00870 -0.01372 0.31336 10 1PX 0.00064 0.00617 0.02265 -0.01169 0.28107 11 1PY -0.01601 -0.01807 0.02132 -0.00297 0.31062 12 1PZ -0.00842 -0.00840 -0.00080 -0.00645 -0.28483 13 4 C 1S -0.00437 0.01936 0.00527 0.01365 -0.00210 14 1PX -0.01160 0.17152 0.03515 0.12687 -0.00037 15 1PY -0.00140 0.00441 -0.00108 0.00253 0.00081 16 1PZ -0.00433 0.06691 0.01478 0.04830 0.00630 17 5 C 1S -0.00197 0.02387 0.00643 0.02612 -0.00443 18 1PX -0.00052 -0.01331 -0.00292 -0.00963 -0.01165 19 1PY -0.00070 0.02296 0.00759 0.02094 -0.00150 20 1PZ 0.00661 -0.00050 0.00704 0.00414 -0.00452 21 6 C 1S 0.31218 -0.37659 0.20094 0.27606 -0.00313 22 1PX 0.35449 0.24095 0.33190 0.68454 -0.00351 23 1PY -0.22282 0.37764 0.02210 -0.05692 0.01555 24 1PZ -0.28561 0.60680 -0.11241 0.10742 -0.00824 25 7 H 1S 0.56703 0.36102 0.41452 -0.58507 -0.02090 26 8 H 1S -0.02103 -0.00960 0.02186 -0.00908 0.56677 27 9 H 1S 0.05116 0.01361 -0.07251 0.01029 -0.01385 28 10 H 1S 0.00153 -0.00021 0.00093 0.00134 0.00177 29 11 H 1S 0.00167 0.02295 0.00667 0.01599 0.00145 30 12 H 1S 0.00261 0.02597 -0.00376 -0.00393 -0.01870 31 13 H 1S 0.00591 0.02993 0.00941 0.02749 0.00160 32 14 H 1S 0.00155 -0.00210 -0.00209 -0.00140 0.00506 33 15 H 1S -0.01891 -0.02432 0.02079 -0.01751 0.00256 34 16 H 1S -0.01375 0.01539 0.00135 -0.00290 0.05112 6 7 8 9 10 6 1PX 1.00970 7 1PY -0.01867 0.98177 8 1PZ -0.01748 0.02381 1.04199 9 3 C 1S -0.30464 -0.29550 0.27964 1.12322 10 1PX 0.41072 -0.22934 0.64397 -0.03188 1.00577 11 1PY -0.27676 -0.14615 0.23348 -0.03514 -0.02339 12 1PZ 0.55805 0.26766 0.11299 0.03673 -0.03300 13 4 C 1S 0.02332 0.00014 0.02465 -0.00622 -0.05349 14 1PX -0.00693 -0.00143 -0.00326 0.07444 -0.25798 15 1PY -0.02586 0.00122 -0.02163 0.00519 0.01422 16 1PZ 0.00064 -0.00679 0.00346 0.02003 -0.10549 17 5 C 1S 0.02070 -0.00026 0.01405 -0.00394 -0.00571 18 1PX 0.15742 0.00987 0.11379 -0.03417 0.02314 19 1PY 0.03654 0.00031 0.02664 -0.00572 -0.01363 20 1PZ 0.06326 0.00252 0.04437 -0.01466 0.00810 21 6 C 1S -0.00254 -0.00939 -0.01363 -0.02732 0.03178 22 1PX 0.00877 -0.02640 -0.01143 0.02350 -0.20213 23 1PY 0.01422 0.01867 -0.00020 0.02499 -0.08368 24 1PZ -0.00737 -0.00147 -0.00536 0.00782 -0.12603 25 7 H 1S -0.00386 -0.02325 -0.00952 0.03903 0.04517 26 8 H 1S 0.45804 -0.30081 -0.58699 -0.01124 -0.01511 27 9 H 1S 0.01385 0.00255 -0.00393 0.55380 0.03852 28 10 H 1S 0.02064 -0.00062 0.01388 0.00818 -0.01967 29 11 H 1S 0.00003 -0.00101 0.00121 0.00392 -0.02128 30 12 H 1S -0.01825 -0.02626 -0.01779 0.00360 -0.00214 31 13 H 1S -0.00283 0.00140 -0.00159 0.00405 -0.02281 32 14 H 1S 0.02852 -0.00093 0.02441 -0.00056 -0.02796 33 15 H 1S 0.02301 0.01056 -0.00465 0.55353 -0.35955 34 16 H 1S -0.00694 0.07321 0.01001 0.01114 -0.01208 11 12 13 14 15 11 1PY 1.09090 12 1PZ 0.04284 1.06906 13 4 C 1S 0.01717 -0.03884 1.11795 14 1PX 0.05117 -0.13918 0.00094 1.02548 15 1PY 0.00550 0.01357 -0.06300 0.00281 1.02889 16 1PZ 0.01470 -0.06738 -0.00490 -0.03863 0.00071 17 5 C 1S -0.00460 -0.01075 0.31580 -0.00165 0.50726 18 1PX -0.01062 -0.01455 0.10984 0.77763 0.12819 19 1PY 0.00263 -0.01248 -0.49548 0.20834 -0.60662 20 1PZ -0.00420 -0.00903 0.01829 0.27075 0.01428 21 6 C 1S -0.01838 0.00955 -0.00387 -0.03624 -0.00265 22 1PX 0.02592 -0.11855 -0.00610 0.01403 0.01650 23 1PY 0.01449 -0.04879 0.00349 0.01195 0.01000 24 1PZ 0.01685 -0.11562 -0.01025 -0.01837 0.00824 25 7 H 1S 0.03345 -0.02052 0.00241 0.00162 0.00079 26 8 H 1S -0.00730 0.01978 0.00053 0.01406 0.00294 27 9 H 1S -0.80844 -0.09567 -0.00346 0.00246 -0.00019 28 10 H 1S 0.00039 -0.01522 0.55574 0.24361 -0.38336 29 11 H 1S 0.00478 -0.01266 -0.00521 -0.01137 -0.01451 30 12 H 1S 0.01543 0.00263 -0.00344 -0.04708 -0.00042 31 13 H 1S 0.00530 -0.01420 -0.00664 -0.01068 -0.01789 32 14 H 1S -0.00350 -0.01676 0.55568 -0.26550 -0.45119 33 15 H 1S 0.27967 0.66851 0.00604 0.02947 0.00440 34 16 H 1S 0.00590 -0.00072 0.00764 -0.00546 0.00966 16 17 18 19 20 16 1PZ 1.11823 17 5 C 1S 0.02554 1.11771 18 1PX 0.26654 -0.01273 1.02388 19 1PY 0.04434 0.06153 -0.00495 1.02713 20 1PZ 0.21659 -0.00382 -0.03824 -0.01122 1.11699 21 6 C 1S -0.01550 -0.00373 0.08133 0.01544 0.02358 22 1PX 0.00618 -0.05588 -0.23281 -0.07594 -0.10326 23 1PY 0.00542 -0.03440 -0.11406 -0.02646 -0.04258 24 1PZ -0.00967 -0.04322 -0.13530 -0.04838 -0.06745 25 7 H 1S 0.00059 0.00080 0.01459 0.00050 0.00359 26 8 H 1S 0.00334 0.00254 0.00168 -0.00036 0.00072 27 9 H 1S 0.00211 0.00700 -0.00014 -0.00926 -0.00049 28 10 H 1S -0.67328 -0.00534 -0.01250 0.01200 0.00596 29 11 H 1S 0.00513 0.55499 0.13734 0.43299 -0.67371 30 12 H 1S -0.01566 0.00599 0.02908 0.00202 0.01811 31 13 H 1S -0.01733 0.55495 -0.37297 0.36864 0.62060 32 14 H 1S 0.62116 -0.00681 -0.01214 0.01562 -0.01616 33 15 H 1S 0.01910 -0.00348 -0.04218 -0.01051 -0.01457 34 16 H 1S -0.00153 -0.00381 0.00406 0.00125 0.00259 21 22 23 24 25 21 6 C 1S 1.12336 22 1PX -0.04002 0.99459 23 1PY 0.02513 -0.00261 1.09655 24 1PZ 0.03683 -0.02265 -0.05007 1.06701 25 7 H 1S -0.01121 -0.01637 0.00296 0.01969 0.86279 26 8 H 1S 0.03883 0.05246 -0.02029 -0.02094 -0.01331 27 9 H 1S 0.01100 -0.00948 -0.00847 -0.00046 -0.01302 28 10 H 1S 0.00401 -0.01834 -0.00972 -0.01154 0.00212 29 11 H 1S 0.00814 -0.01882 -0.00540 -0.01511 0.00714 30 12 H 1S 0.55315 -0.26441 -0.36643 0.67119 0.08405 31 13 H 1S -0.00038 -0.02960 -0.00386 -0.01704 0.00038 32 14 H 1S 0.00392 -0.01935 -0.01038 -0.01362 0.00102 33 15 H 1S 0.00344 0.00264 -0.01506 0.00283 0.00779 34 16 H 1S 0.55318 -0.17049 0.79266 -0.08718 -0.02088 26 27 28 29 30 26 8 H 1S 0.86332 27 9 H 1S -0.02089 0.86106 28 10 H 1S 0.00696 0.00812 0.85426 29 11 H 1S 0.00202 -0.00141 -0.02571 0.85457 30 12 H 1S 0.00781 -0.00108 0.00192 -0.00240 0.84689 31 13 H 1S 0.00117 -0.00120 0.08452 -0.01051 0.01339 32 14 H 1S 0.00038 0.00771 -0.00985 0.08455 0.00506 33 15 H 1S 0.08442 -0.00525 -0.00280 0.00211 0.04672 34 16 H 1S -0.01304 0.00427 -0.00137 0.00778 -0.00591 31 32 33 34 31 13 H 1S 0.86148 32 14 H 1S -0.02599 0.86156 33 15 H 1S 0.00475 0.01551 0.84665 34 16 H 1S 0.00775 -0.00103 -0.00078 0.86166 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10260 2 1PX 0.00000 1.00052 3 1PY 0.00000 0.00000 0.99473 4 1PZ 0.00000 0.00000 0.00000 1.04542 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10234 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 1.00970 7 1PY 0.00000 0.98177 8 1PZ 0.00000 0.00000 1.04199 9 3 C 1S 0.00000 0.00000 0.00000 1.12322 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00577 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 1.09090 12 1PZ 0.00000 1.06906 13 4 C 1S 0.00000 0.00000 1.11795 14 1PX 0.00000 0.00000 0.00000 1.02548 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02889 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 1.11823 17 5 C 1S 0.00000 1.11771 18 1PX 0.00000 0.00000 1.02388 19 1PY 0.00000 0.00000 0.00000 1.02713 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11699 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 1.12336 22 1PX 0.00000 0.99459 23 1PY 0.00000 0.00000 1.09655 24 1PZ 0.00000 0.00000 0.00000 1.06701 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86279 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 0.86332 27 9 H 1S 0.00000 0.86106 28 10 H 1S 0.00000 0.00000 0.85426 29 11 H 1S 0.00000 0.00000 0.00000 0.85457 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.84689 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 0.86148 32 14 H 1S 0.00000 0.86156 33 15 H 1S 0.00000 0.00000 0.84665 34 16 H 1S 0.00000 0.00000 0.00000 0.86166 Gross orbital populations: 1 1 1 C 1S 1.10260 2 1PX 1.00052 3 1PY 0.99473 4 1PZ 1.04542 5 2 C 1S 1.10234 6 1PX 1.00970 7 1PY 0.98177 8 1PZ 1.04199 9 3 C 1S 1.12322 10 1PX 1.00577 11 1PY 1.09090 12 1PZ 1.06906 13 4 C 1S 1.11795 14 1PX 1.02548 15 1PY 1.02889 16 1PZ 1.11823 17 5 C 1S 1.11771 18 1PX 1.02388 19 1PY 1.02713 20 1PZ 1.11699 21 6 C 1S 1.12336 22 1PX 0.99459 23 1PY 1.09655 24 1PZ 1.06701 25 7 H 1S 0.86279 26 8 H 1S 0.86332 27 9 H 1S 0.86106 28 10 H 1S 0.85426 29 11 H 1S 0.85457 30 12 H 1S 0.84689 31 13 H 1S 0.86148 32 14 H 1S 0.86156 33 15 H 1S 0.84665 34 16 H 1S 0.86166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.143264 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.135800 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.288943 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.290546 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.285706 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.281507 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 0.862786 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863323 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861055 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854261 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854573 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846890 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 0.861484 0.000000 0.000000 0.000000 14 H 0.000000 0.861556 0.000000 0.000000 15 H 0.000000 0.000000 0.846650 0.000000 16 H 0.000000 0.000000 0.000000 0.861656 Mulliken charges: 1 1 C -0.143264 2 C -0.135800 3 C -0.288943 4 C -0.290546 5 C -0.285706 6 C -0.281507 7 H 0.137214 8 H 0.136677 9 H 0.138945 10 H 0.145739 11 H 0.145427 12 H 0.153110 13 H 0.138516 14 H 0.138444 15 H 0.153350 16 H 0.138344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006050 2 C 0.000877 3 C 0.003352 4 C -0.006363 5 C -0.001763 6 C 0.009948 APT charges: 1 1 C -0.185370 2 C -0.162808 3 C -0.297150 4 C -0.304545 5 C -0.295894 6 C -0.280490 7 H 0.154454 8 H 0.151861 9 H 0.171897 10 H 0.144516 11 H 0.143839 12 H 0.136221 13 H 0.156566 14 H 0.156727 15 H 0.138027 16 H 0.172164 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030916 2 C -0.010947 3 C 0.012774 4 C -0.003302 5 C 0.004510 6 C 0.027894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2819 Y= -0.0026 Z= 0.1252 Tot= 0.3085 N-N= 1.434718251780D+02 E-N=-2.449162934751D+02 KE=-2.102124987042D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058176 -1.072657 2 O -0.958833 -0.975238 3 O -0.934060 -0.943588 4 O -0.805314 -0.816339 5 O -0.752500 -0.778729 6 O -0.661158 -0.681854 7 O -0.620723 -0.611877 8 O -0.588649 -0.585998 9 O -0.537660 -0.502655 10 O -0.515697 -0.491375 11 O -0.508272 -0.504663 12 O -0.460681 -0.479238 13 O -0.454141 -0.446235 14 O -0.439190 -0.446923 15 O -0.429104 -0.459992 16 O -0.338895 -0.357681 17 O -0.333208 -0.355584 18 V 0.016160 -0.263073 19 V 0.039452 -0.251671 20 V 0.091412 -0.220065 21 V 0.175586 -0.176556 22 V 0.194990 -0.202550 23 V 0.209860 -0.237603 24 V 0.215761 -0.163291 25 V 0.217064 -0.195690 26 V 0.219915 -0.164470 27 V 0.221349 -0.240434 28 V 0.228943 -0.244646 29 V 0.235876 -0.196439 30 V 0.237432 -0.233918 31 V 0.238557 -0.202731 32 V 0.246474 -0.210189 33 V 0.246646 -0.216854 34 V 0.248965 -0.209281 Total kinetic energy from orbitals=-2.102124987042D+01 Exact polarizability: 49.010 -2.135 66.315 -12.833 -1.750 33.801 Approx polarizability: 37.928 -2.032 56.137 -12.914 -1.711 26.188 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 --- -302.9748 -98.7157 -90.6039 -47.1724 -0.0192 -0.0050 Low frequencies --- 0.0388 98.7354 207.1201 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.4816638 4.1464043 3.9980989 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 -- -302.9690 91.4714 205.3178 Red. masses -- 7.1773 2.0390 3.8529 Frc consts -- 0.3882 0.0101 0.0957 IR Inten -- 9.3313 0.2194 0.8814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.01 -0.01 0.02 0.05 -0.11 -0.09 -0.06 2 6 -0.03 0.05 -0.01 0.01 0.02 -0.05 0.13 -0.06 0.06 3 6 -0.33 0.09 -0.11 0.05 -0.03 -0.07 0.21 -0.11 0.05 4 6 0.35 -0.01 0.12 -0.06 0.01 0.18 0.03 0.21 -0.01 5 6 0.36 0.10 0.13 0.06 0.03 -0.18 -0.09 0.20 0.02 6 6 -0.31 -0.17 -0.12 -0.04 -0.05 0.07 -0.17 -0.16 -0.06 7 1 -0.01 0.04 0.07 0.00 0.08 0.10 -0.25 -0.07 -0.13 8 1 -0.01 -0.04 0.06 -0.02 0.08 -0.10 0.28 0.00 0.14 9 1 -0.40 0.09 -0.18 0.05 -0.03 -0.14 0.33 -0.11 0.08 10 1 0.01 0.03 -0.02 -0.13 -0.26 0.32 0.14 0.26 0.00 11 1 0.01 -0.03 -0.02 0.20 -0.22 -0.32 -0.21 0.22 0.00 12 1 0.11 -0.02 0.12 -0.06 -0.11 0.03 0.00 -0.15 0.02 13 1 0.04 -0.03 0.01 0.02 0.28 -0.37 -0.18 0.13 0.01 14 1 0.04 0.03 0.02 -0.09 0.26 0.36 0.13 0.17 -0.01 15 1 0.10 0.06 0.12 0.09 -0.09 -0.03 0.03 -0.15 -0.03 16 1 -0.34 -0.17 -0.17 -0.04 -0.04 0.14 -0.27 -0.18 -0.08 4 5 6 A A A Frequencies -- 235.6816 321.6194 333.9732 Red. masses -- 2.8954 2.6988 1.8794 Frc consts -- 0.0948 0.1645 0.1235 IR Inten -- 0.7330 0.8652 0.6803 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.02 0.08 0.10 0.01 -0.06 0.12 0.00 0.10 2 6 0.17 0.03 0.09 0.12 0.02 -0.05 -0.09 -0.03 -0.10 3 6 -0.05 -0.05 -0.17 -0.05 0.23 0.03 0.05 0.01 0.06 4 6 -0.11 -0.02 0.09 -0.10 -0.02 -0.01 0.09 0.04 0.02 5 6 -0.10 -0.02 0.09 -0.07 -0.01 0.00 -0.12 0.01 -0.02 6 6 -0.05 0.04 -0.16 0.02 -0.23 0.04 -0.05 -0.03 -0.06 7 1 0.36 0.02 0.20 0.07 0.12 0.01 0.41 0.07 0.34 8 1 0.37 0.07 0.23 0.18 -0.09 0.07 -0.38 -0.05 -0.32 9 1 -0.06 -0.04 -0.32 -0.14 0.21 0.28 -0.09 0.01 0.03 10 1 -0.15 -0.02 0.08 -0.06 -0.02 0.01 0.15 0.07 0.01 11 1 -0.14 -0.03 0.07 -0.02 0.00 0.01 -0.17 0.03 -0.01 12 1 -0.17 0.13 -0.17 0.10 -0.47 -0.04 -0.28 -0.09 -0.17 13 1 -0.08 -0.02 0.10 -0.09 0.00 -0.02 -0.19 -0.04 -0.03 14 1 -0.09 -0.01 0.10 -0.14 -0.02 -0.03 0.17 0.01 0.03 15 1 -0.16 -0.16 -0.19 -0.07 0.47 -0.06 0.30 0.05 0.17 16 1 -0.06 0.03 -0.32 -0.09 -0.24 0.28 0.06 -0.01 -0.02 7 8 9 A A A Frequencies -- 464.7858 570.1714 576.9423 Red. masses -- 3.4221 1.0640 2.3570 Frc consts -- 0.4356 0.2038 0.4622 IR Inten -- 4.8694 1.0861 1.4290 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.05 -0.01 -0.01 -0.01 -0.10 -0.14 0.14 2 6 -0.05 0.01 -0.05 0.00 -0.01 -0.03 0.13 -0.11 -0.14 3 6 0.15 0.00 0.09 0.01 0.00 -0.01 0.02 0.09 -0.05 4 6 -0.25 -0.04 -0.10 0.00 0.00 0.04 0.00 0.00 -0.01 5 6 0.25 0.02 0.10 0.00 0.00 0.04 0.00 0.00 0.00 6 6 -0.14 -0.03 -0.10 0.00 0.02 -0.01 -0.05 0.08 0.06 7 1 0.20 0.08 0.20 0.02 0.00 0.01 -0.18 -0.07 0.11 8 1 -0.22 0.03 -0.20 0.03 0.00 0.00 0.17 -0.02 -0.12 9 1 0.19 0.00 0.14 0.05 -0.01 0.04 -0.20 0.07 0.27 10 1 -0.32 -0.03 -0.12 0.48 0.08 0.15 -0.06 -0.01 -0.02 11 1 0.30 0.04 0.11 0.46 0.03 0.13 -0.05 -0.01 -0.01 12 1 -0.11 0.02 -0.05 -0.06 0.02 -0.03 -0.19 0.45 0.16 13 1 0.30 0.03 0.15 -0.43 -0.03 -0.22 0.05 0.00 0.03 14 1 -0.33 -0.05 -0.16 -0.44 -0.08 -0.23 0.05 0.01 0.02 15 1 0.12 0.02 0.06 -0.05 0.02 -0.05 0.09 0.49 -0.14 16 1 -0.15 -0.03 -0.15 0.06 0.03 0.01 0.15 0.11 -0.29 10 11 12 A A A Frequencies -- 650.5957 768.3791 844.2388 Red. masses -- 1.1264 1.2471 1.0464 Frc consts -- 0.2809 0.4338 0.4394 IR Inten -- 24.1764 0.4185 13.0565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 0.08 0.02 0.06 0.00 0.00 0.00 2 6 -0.05 -0.01 -0.04 -0.08 0.00 -0.05 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 4 6 0.03 0.00 0.02 0.02 0.01 0.01 -0.02 0.00 0.04 5 6 0.03 0.00 0.01 -0.02 0.00 -0.01 -0.02 0.00 0.04 6 6 -0.01 0.01 -0.01 0.02 -0.02 0.02 0.00 0.00 0.00 7 1 0.27 0.07 0.23 -0.05 0.00 -0.05 0.02 0.00 0.02 8 1 0.27 0.00 0.22 0.00 0.01 0.00 0.03 0.00 0.02 9 1 0.37 -0.03 0.32 0.41 -0.03 0.33 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.05 -0.01 0.03 -0.03 0.42 -0.26 11 1 -0.06 0.01 0.00 -0.04 -0.02 -0.03 0.10 -0.41 -0.26 12 1 -0.28 -0.14 -0.17 0.34 0.16 0.22 0.01 0.00 0.01 13 1 0.09 0.00 0.06 -0.03 0.00 -0.02 0.08 0.44 -0.23 14 1 0.10 0.02 0.06 0.02 0.01 0.02 0.22 -0.40 -0.21 15 1 -0.34 0.08 -0.20 -0.34 0.05 -0.20 0.01 0.01 0.00 16 1 0.31 0.11 0.27 -0.42 -0.15 -0.37 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 911.5137 943.6243 945.5505 Red. masses -- 1.3370 1.2058 1.0391 Frc consts -- 0.6545 0.6326 0.5474 IR Inten -- 3.4524 28.9797 0.5509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.05 -0.02 -0.05 -0.01 0.00 0.00 2 6 0.00 0.06 0.00 -0.06 0.01 -0.05 0.02 0.00 0.01 3 6 -0.02 0.10 0.02 0.02 0.01 0.04 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.03 5 6 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.03 6 6 0.01 -0.10 0.02 0.03 -0.01 0.04 -0.01 0.00 0.00 7 1 -0.11 0.03 -0.02 0.42 0.14 0.36 0.02 0.01 0.03 8 1 -0.11 -0.06 -0.03 0.43 -0.02 0.35 -0.12 0.01 -0.11 9 1 0.45 0.11 -0.28 -0.15 0.03 -0.22 0.01 0.00 0.00 10 1 -0.08 -0.01 -0.03 0.05 -0.01 0.02 0.43 0.06 0.13 11 1 -0.07 -0.01 -0.02 -0.06 0.01 -0.02 -0.45 -0.08 -0.15 12 1 -0.21 0.33 0.10 0.21 0.15 0.17 0.03 -0.02 0.00 13 1 -0.06 0.00 -0.03 0.03 -0.01 0.02 0.47 0.08 0.23 14 1 -0.05 -0.01 -0.03 -0.08 0.01 -0.03 -0.44 -0.06 -0.23 15 1 -0.11 -0.37 0.10 0.22 -0.09 0.16 -0.07 -0.01 -0.04 16 1 0.48 0.02 -0.26 -0.15 -0.07 -0.23 0.02 0.01 0.05 16 17 18 A A A Frequencies -- 982.0514 1014.0667 1043.3220 Red. masses -- 1.4575 1.0836 1.5508 Frc consts -- 0.8282 0.6565 0.9946 IR Inten -- 0.1199 6.7429 13.1625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 -0.08 -0.02 0.01 -0.01 0.00 -0.07 0.08 2 6 0.11 -0.01 0.08 -0.02 -0.02 -0.01 0.02 -0.06 -0.08 3 6 -0.03 0.02 -0.03 0.03 0.03 0.03 0.01 0.11 0.05 4 6 0.01 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 6 6 0.03 0.02 0.03 0.03 -0.03 0.02 -0.04 0.10 -0.05 7 1 0.48 0.09 0.39 -0.06 0.05 -0.01 0.02 -0.23 -0.04 8 1 -0.49 -0.05 -0.39 -0.03 -0.05 0.00 0.05 -0.22 0.04 9 1 0.18 0.01 0.06 -0.25 0.04 -0.27 0.18 0.12 -0.43 10 1 -0.09 -0.02 -0.02 0.29 0.03 0.09 -0.02 -0.01 0.00 11 1 0.11 0.01 0.03 0.28 0.04 0.09 0.00 -0.01 -0.01 12 1 0.15 0.00 0.06 -0.38 -0.05 -0.15 0.35 -0.25 -0.03 13 1 -0.06 0.00 -0.04 0.28 0.05 0.14 -0.05 -0.01 -0.02 14 1 0.07 0.02 0.04 0.29 0.02 0.13 0.03 0.00 0.01 15 1 -0.15 -0.04 -0.07 -0.39 -0.05 -0.16 -0.27 -0.33 0.02 16 1 -0.20 -0.04 -0.08 -0.21 -0.10 -0.25 -0.22 0.06 0.42 19 20 21 A A A Frequencies -- 1050.7256 1086.9856 1099.4933 Red. masses -- 1.1855 1.3105 1.2186 Frc consts -- 0.7711 0.9123 0.8679 IR Inten -- 5.8964 32.8735 163.8125 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.02 -0.01 0.00 0.01 -0.02 2 6 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 -0.02 3 6 0.03 -0.02 0.01 0.09 -0.03 0.05 0.03 0.00 0.03 4 6 -0.07 -0.01 -0.04 0.10 0.00 0.03 0.02 0.00 0.01 5 6 0.07 0.01 0.03 -0.06 -0.01 -0.01 0.08 0.02 0.03 6 6 -0.03 -0.02 -0.01 -0.03 -0.03 -0.02 0.07 0.03 0.06 7 1 0.06 0.04 0.04 0.01 0.09 0.04 -0.04 0.02 -0.03 8 1 -0.07 0.03 -0.04 -0.05 0.05 -0.06 -0.01 -0.08 0.00 9 1 -0.27 -0.01 -0.08 -0.38 -0.01 -0.13 -0.08 0.00 -0.08 10 1 0.36 -0.02 0.12 -0.46 -0.05 -0.13 -0.25 0.02 -0.09 11 1 -0.34 -0.10 -0.12 0.14 -0.01 0.02 -0.50 -0.09 -0.14 12 1 0.26 0.16 0.18 0.19 0.14 0.14 -0.39 -0.12 -0.19 13 1 -0.32 -0.06 -0.18 0.05 0.04 0.02 -0.40 -0.11 -0.19 14 1 0.33 0.02 0.17 -0.35 0.02 -0.15 -0.23 -0.02 -0.11 15 1 -0.26 0.09 -0.17 -0.44 0.08 -0.25 -0.14 -0.03 -0.05 16 1 0.29 0.07 0.10 0.22 0.04 0.04 -0.29 -0.07 -0.15 22 23 24 A A A Frequencies -- 1132.0721 1161.3004 1256.0002 Red. masses -- 1.5401 1.4295 1.1408 Frc consts -- 1.1629 1.1359 1.0603 IR Inten -- 0.3699 3.5236 0.7298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.11 -0.05 -0.01 -0.04 0.02 2 6 0.00 0.00 0.00 0.07 -0.09 -0.05 0.02 -0.04 -0.02 3 6 0.01 0.00 0.00 -0.04 -0.03 0.02 -0.04 0.00 0.05 4 6 -0.06 -0.01 0.15 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 0.01 -0.15 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 -0.05 0.02 0.02 0.04 0.01 -0.05 7 1 0.02 0.00 0.01 -0.24 0.58 0.12 -0.31 0.53 0.22 8 1 -0.02 0.00 -0.01 -0.08 -0.62 0.12 0.16 0.59 -0.21 9 1 -0.02 0.00 -0.02 0.01 -0.06 0.11 -0.03 -0.01 0.07 10 1 -0.05 0.43 -0.18 0.02 0.01 0.00 0.01 0.01 -0.01 11 1 -0.04 0.44 0.18 0.03 0.00 0.00 -0.01 0.01 0.00 12 1 0.06 0.04 0.04 -0.04 0.22 0.10 0.13 -0.19 -0.10 13 1 -0.08 -0.47 0.14 0.03 0.00 0.02 -0.03 0.00 -0.02 14 1 0.19 -0.43 -0.14 0.02 0.00 0.01 0.02 0.00 0.02 15 1 -0.06 0.02 -0.04 0.02 -0.22 0.10 -0.08 -0.21 0.10 16 1 0.03 0.01 0.02 0.00 0.06 0.11 0.03 0.00 -0.07 25 26 27 A A A Frequencies -- 1297.9896 1317.7397 1329.2151 Red. masses -- 1.2295 1.0196 1.1071 Frc consts -- 1.2204 1.0431 1.1525 IR Inten -- 2.1022 0.2125 1.0561 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.04 0.00 0.01 -0.01 0.02 -0.02 -0.02 2 6 0.04 -0.07 -0.04 0.01 -0.01 -0.01 -0.01 -0.02 0.02 3 6 -0.03 0.02 0.03 0.00 0.00 0.01 -0.02 -0.02 0.02 4 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 0.00 6 6 -0.02 -0.03 0.03 0.00 0.00 0.01 0.02 -0.01 -0.02 7 1 0.24 -0.34 -0.18 0.03 -0.03 -0.02 -0.05 0.12 0.04 8 1 0.15 0.40 -0.18 0.02 0.04 -0.02 0.02 0.13 -0.04 9 1 -0.12 -0.02 0.23 -0.02 0.00 0.00 0.19 0.02 -0.29 10 1 0.01 0.05 -0.03 -0.05 -0.42 0.23 -0.05 -0.31 0.20 11 1 0.02 -0.05 -0.03 -0.16 0.43 0.25 0.12 -0.26 -0.19 12 1 -0.20 0.38 0.14 -0.02 0.03 0.01 -0.14 0.29 0.07 13 1 0.01 -0.04 0.03 0.04 0.45 -0.24 -0.03 -0.26 0.19 14 1 -0.01 0.05 0.03 0.14 -0.40 -0.23 0.10 -0.27 -0.20 15 1 -0.09 -0.42 0.14 -0.02 -0.03 0.01 0.06 0.32 -0.06 16 1 -0.12 -0.01 0.24 -0.02 0.00 0.00 -0.19 -0.04 0.29 28 29 30 A A A Frequencies -- 1331.2496 1365.5404 1592.2979 Red. masses -- 1.0994 1.6890 6.9190 Frc consts -- 1.1480 1.8556 10.3358 IR Inten -- 28.2874 21.8410 0.5468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.00 0.14 -0.02 -0.16 0.18 0.14 2 6 0.01 0.02 -0.02 0.04 -0.14 -0.02 -0.10 -0.21 0.12 3 6 0.01 0.02 -0.02 -0.06 -0.03 0.07 0.06 0.15 -0.15 4 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.38 0.02 5 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.10 -0.37 0.02 6 6 -0.02 0.01 0.02 -0.07 0.01 0.07 0.10 -0.14 -0.16 7 1 0.04 -0.11 -0.03 0.13 -0.15 -0.12 -0.04 0.02 0.13 8 1 -0.01 -0.11 0.03 0.09 0.19 -0.12 -0.04 -0.05 0.12 9 1 -0.20 -0.02 0.29 0.33 0.01 -0.43 0.06 0.11 0.04 10 1 -0.05 -0.30 0.20 0.00 0.02 -0.01 -0.20 0.00 0.16 11 1 0.12 -0.26 -0.19 0.00 -0.01 -0.01 -0.20 -0.06 0.15 12 1 0.13 -0.30 -0.07 0.14 -0.31 -0.02 0.18 0.15 0.01 13 1 -0.04 -0.28 0.19 -0.01 -0.02 0.01 -0.06 -0.05 -0.27 14 1 0.11 -0.28 -0.20 -0.01 0.02 0.01 -0.05 0.03 -0.26 15 1 -0.05 -0.33 0.07 0.05 0.34 -0.02 0.19 -0.09 0.01 16 1 0.19 0.04 -0.29 0.31 0.08 -0.43 0.10 -0.10 0.05 31 32 33 A A A Frequencies -- 1682.8911 1700.8327 2706.3608 Red. masses -- 8.6355 7.8313 1.0854 Frc consts -- 14.4096 13.3477 4.6840 IR Inten -- 2.0345 0.0749 0.6029 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.26 -0.18 -0.25 0.16 0.24 0.00 0.00 0.00 2 6 0.10 0.26 -0.13 0.23 0.28 -0.27 0.00 0.00 0.00 3 6 -0.11 -0.15 0.14 -0.19 -0.24 0.24 0.00 0.01 0.01 4 6 -0.05 0.39 0.00 -0.01 0.02 0.00 0.02 0.00 -0.05 5 6 0.04 -0.39 0.00 0.01 -0.01 0.00 -0.02 0.00 0.06 6 6 -0.19 0.14 0.18 0.22 -0.15 -0.21 0.00 0.01 -0.01 7 1 0.06 0.01 -0.12 0.08 -0.31 0.02 0.02 0.02 -0.03 8 1 0.06 0.06 -0.12 0.02 -0.32 -0.05 -0.01 0.01 0.02 9 1 0.00 -0.11 0.01 0.04 -0.19 -0.07 0.00 -0.05 0.00 10 1 -0.09 0.03 0.19 -0.01 0.00 0.02 -0.12 0.25 0.37 11 1 -0.08 -0.05 0.19 0.00 -0.01 0.00 0.06 0.29 -0.39 12 1 -0.08 -0.14 0.08 0.08 0.14 -0.11 -0.05 -0.06 0.13 13 1 0.09 -0.02 -0.19 -0.02 -0.02 -0.02 0.25 -0.27 -0.36 14 1 0.08 0.05 -0.19 0.03 -0.01 0.00 -0.15 -0.30 0.34 15 1 -0.09 0.09 0.06 -0.13 0.14 0.13 0.04 -0.02 -0.07 16 1 -0.03 0.14 0.00 0.01 -0.17 0.07 0.03 -0.09 0.00 34 35 36 A A A Frequencies -- 2710.7300 2713.1787 2738.9984 Red. masses -- 1.0886 1.0875 1.1064 Frc consts -- 4.7129 4.7168 4.8903 IR Inten -- 18.4982 17.6609 81.1206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 -0.03 -0.03 -0.02 0.05 0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.00 0.06 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.06 6 6 0.01 0.06 -0.05 0.00 0.03 -0.02 0.00 0.00 0.00 7 1 0.11 0.12 -0.17 0.07 0.08 -0.11 -0.02 -0.02 0.03 8 1 0.07 -0.04 -0.08 -0.16 0.10 0.19 -0.02 0.01 0.02 9 1 0.01 0.25 0.01 -0.01 -0.48 -0.01 0.00 -0.04 0.00 10 1 0.02 -0.04 -0.06 0.02 -0.04 -0.06 0.13 -0.28 -0.39 11 1 -0.01 -0.03 0.04 -0.01 -0.05 0.07 0.05 0.28 -0.37 12 1 -0.23 -0.25 0.60 -0.11 -0.13 0.30 0.00 0.00 -0.01 13 1 -0.01 0.01 0.01 -0.05 0.05 0.07 0.23 -0.26 -0.35 14 1 0.03 0.07 -0.08 0.02 0.04 -0.05 0.17 0.33 -0.37 15 1 -0.16 0.09 0.33 0.29 -0.17 -0.59 0.01 0.00 -0.02 16 1 0.13 -0.45 0.01 0.07 -0.24 0.00 -0.01 0.05 0.00 37 38 39 A A A Frequencies -- 2751.2062 2760.6887 2766.9394 Red. masses -- 1.0747 1.0786 1.0505 Frc consts -- 4.7929 4.8433 4.7386 IR Inten -- 42.5803 141.1272 34.5782 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.03 -0.03 -0.02 0.04 0.01 0.00 -0.01 2 6 -0.03 0.02 0.04 -0.03 0.01 0.04 0.01 0.00 -0.01 3 6 -0.01 0.02 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.01 6 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.02 -0.02 7 1 -0.31 -0.34 0.48 0.31 0.35 -0.48 -0.08 -0.08 0.12 8 1 0.40 -0.25 -0.49 0.38 -0.24 -0.47 -0.08 0.05 0.10 9 1 0.00 -0.17 -0.01 0.00 -0.14 -0.01 0.00 -0.04 -0.01 10 1 0.01 -0.02 -0.03 -0.03 0.05 0.08 -0.08 0.14 0.24 11 1 0.00 -0.02 0.02 -0.02 -0.06 0.09 -0.07 -0.28 0.42 12 1 -0.05 -0.05 0.12 0.04 0.04 -0.10 -0.11 -0.15 0.30 13 1 0.01 -0.01 -0.01 0.06 -0.06 -0.10 0.21 -0.21 -0.34 14 1 -0.01 -0.01 0.01 0.04 0.07 -0.09 0.09 0.14 -0.19 15 1 0.07 -0.03 -0.13 0.05 -0.03 -0.11 -0.02 0.01 0.04 16 1 0.04 -0.15 0.00 -0.04 0.14 -0.01 -0.11 0.45 -0.04 40 41 42 A A A Frequencies -- 2769.0405 2776.4945 2779.0832 Red. masses -- 1.0526 1.0526 1.0535 Frc consts -- 4.7552 4.7807 4.7939 IR Inten -- 48.5117 44.8450 152.2101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.03 -0.01 -0.03 0.02 -0.01 -0.02 0.02 4 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 5 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 6 6 0.02 -0.02 -0.02 -0.02 0.03 0.02 0.00 0.00 0.00 7 1 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.03 -0.03 0.04 8 1 0.05 -0.03 -0.07 -0.03 0.02 0.03 0.02 -0.01 -0.02 9 1 -0.01 0.56 0.05 -0.01 0.46 0.04 -0.01 0.34 0.03 10 1 0.10 -0.18 -0.30 -0.01 0.02 0.04 -0.15 0.27 0.44 11 1 0.00 0.02 -0.03 -0.05 -0.20 0.30 0.05 0.19 -0.28 12 1 -0.09 -0.13 0.25 0.11 0.15 -0.31 -0.02 -0.03 0.06 13 1 -0.02 0.02 0.03 0.18 -0.18 -0.28 -0.16 0.16 0.24 14 1 -0.11 -0.19 0.25 0.03 0.04 -0.05 0.18 0.31 -0.40 15 1 0.18 -0.13 -0.36 0.13 -0.10 -0.27 0.11 -0.08 -0.22 16 1 -0.09 0.40 -0.03 0.12 -0.50 0.04 -0.01 0.06 -0.01 ------------------- - 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 -- 417.10821 482.94165 756.29837 X 0.99828 -0.05081 -0.02912 Y 0.05070 0.99870 -0.00428 Z 0.02930 0.00279 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20765 0.17935 0.11452 Rotational constants (GHZ): 4.32679 3.73698 2.38628 1 imaginary frequencies ignored. Zero-point vibrational energy 339622.0 (Joules/Mol) 81.17160 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.61 295.41 339.09 462.74 480.51 (Kelvin) 668.72 820.35 830.09 936.06 1105.52 1214.67 1311.46 1357.66 1360.43 1412.95 1459.01 1501.11 1511.76 1563.93 1581.92 1628.80 1670.85 1807.10 1867.52 1895.93 1912.44 1915.37 1964.71 2290.96 2421.30 2447.12 3893.84 3900.13 3903.65 3940.80 3958.37 3972.01 3981.00 3984.03 3994.75 3998.48 Zero-point correction= 0.129355 (Hartree/Particle) Thermal correction to Energy= 0.136105 Thermal correction to Enthalpy= 0.137049 Thermal correction to Gibbs Free Energy= 0.099330 Sum of electronic and zero-point Energies= 0.236148 Sum of electronic and thermal Energies= 0.242898 Sum of electronic and thermal Enthalpies= 0.243842 Sum of electronic and thermal Free Energies= 0.206123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.407 25.316 79.387 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.524 Vibrational 83.629 19.354 13.733 Vibration 1 0.602 1.955 3.628 Vibration 2 0.640 1.832 2.085 Vibration 3 0.655 1.786 1.835 Vibration 4 0.707 1.632 1.302 Vibration 5 0.716 1.608 1.241 Vibration 6 0.822 1.328 0.752 Vibration 7 0.926 1.096 0.504 Vibration 8 0.933 1.081 0.491 Q Log10(Q) Ln(Q) Total Bot 0.204937D-45 -45.688379 -105.201380 Total V=0 0.646762D+14 13.810744 31.800414 Vib (Bot) 0.501833D-58 -58.299441 -134.239424 Vib (Bot) 1 0.224717D+01 0.351637 0.809673 Vib (Bot) 2 0.969157D+00 -0.013606 -0.031328 Vib (Bot) 3 0.833598D+00 -0.079043 -0.182004 Vib (Bot) 4 0.583921D+00 -0.233646 -0.537990 Vib (Bot) 5 0.558092D+00 -0.253294 -0.583231 Vib (Bot) 6 0.364497D+00 -0.438306 -1.009236 Vib (Bot) 7 0.269883D+00 -0.568825 -1.309768 Vib (Bot) 8 0.264929D+00 -0.576871 -1.328295 Vib (V=0) 0.158373D+02 1.199682 2.762370 Vib (V=0) 1 0.280213D+01 0.447488 1.030379 Vib (V=0) 2 0.159053D+01 0.201543 0.464070 Vib (V=0) 3 0.147205D+01 0.167923 0.386658 Vib (V=0) 4 0.126874D+01 0.103373 0.238025 Vib (V=0) 5 0.124931D+01 0.096671 0.222592 Vib (V=0) 6 0.111876D+01 0.048735 0.112217 Vib (V=0) 7 0.106819D+01 0.028647 0.065963 Vib (V=0) 8 0.106585D+01 0.027696 0.063773 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.139722D+06 5.145265 11.847410 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067281 0.000100586 0.000051652 2 6 -0.000181389 -0.000020787 0.000028805 3 6 -0.006948389 0.013792942 -0.013118198 4 6 0.007093326 -0.013762693 0.013048801 5 6 -0.007782210 -0.015487553 0.015154544 6 6 0.007743637 0.015391434 -0.015206184 7 1 0.000003423 0.000005344 -0.000017710 8 1 -0.000004066 0.000004524 -0.000007331 9 1 -0.000002158 0.000003459 0.000004749 10 1 0.000008130 -0.000012112 0.000016232 11 1 0.000008576 -0.000009298 0.000024743 12 1 -0.000012411 0.000016444 -0.000032219 13 1 -0.000024066 0.000005069 0.000024888 14 1 0.000013028 0.000004840 0.000023604 15 1 0.000006804 -0.000019563 -0.000016011 16 1 0.000010485 -0.000012637 0.000019637 ------------------------------------------------------------------- Cartesian Forces: Max 0.015487553 RMS 0.006256404 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012829895 RMS 0.002240007 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 --- 0.00144 0.00643 0.00787 0.00994 0.01171 Eigenvalues --- 0.01283 0.01434 0.01695 0.01748 0.02060 Eigenvalues --- 0.02301 0.02482 0.02733 0.02891 0.03086 Eigenvalues --- 0.03472 0.04219 0.05445 0.05767 0.06290 Eigenvalues --- 0.06355 0.06521 0.08401 0.10682 0.10987 Eigenvalues --- 0.12608 0.21221 0.22064 0.24196 0.24995 Eigenvalues --- 0.26523 0.26784 0.26850 0.27002 0.27331 Eigenvalues --- 0.27581 0.40155 0.61813 0.62791 0.70172 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 80.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00085453 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72765 0.00079 0.00000 0.00034 0.00034 2.72799 R2 2.56037 0.00037 0.00000 0.00023 0.00023 2.56060 R3 2.06021 0.00000 0.00000 -0.00008 -0.00008 2.06013 R4 2.55792 0.00041 0.00000 -0.00008 -0.00008 2.55784 R5 2.06073 0.00000 0.00000 -0.00005 -0.00005 2.06068 R6 4.25064 0.01068 0.00000 0.00000 0.00000 4.25064 R7 2.04367 -0.00210 0.00000 0.00003 0.00003 2.04370 R8 4.56308 0.00537 0.00000 0.00110 0.00110 4.56418 R9 2.04888 0.00003 0.00000 0.00010 0.00010 2.04899 R10 2.55755 -0.00078 0.00000 -0.00017 -0.00017 2.55738 R11 5.12124 0.00477 0.00000 -0.00009 -0.00009 5.12114 R12 2.04543 0.00000 0.00000 0.00005 0.00005 2.04548 R13 2.04445 -0.00139 0.00000 -0.00010 -0.00010 2.04435 R14 4.15740 0.01283 0.00000 0.00000 0.00000 4.15740 R15 2.04716 0.00002 0.00000 0.00006 0.00006 2.04722 R16 2.04639 -0.00218 0.00000 -0.00006 -0.00006 2.04633 R17 5.00436 0.00497 0.00000 -0.00087 -0.00087 5.00349 R18 2.05062 0.00001 0.00000 0.00003 0.00003 2.05065 R19 4.50337 0.00542 0.00000 -0.00078 -0.00078 4.50258 R20 2.04499 -0.00269 0.00000 0.00002 0.00002 2.04501 A1 2.12168 0.00017 0.00000 -0.00014 -0.00014 2.12153 A2 2.03768 -0.00024 0.00000 0.00009 0.00009 2.03778 A3 2.11159 -0.00002 0.00000 0.00007 0.00007 2.11167 A4 2.12342 0.00039 0.00000 -0.00019 -0.00019 2.12322 A5 2.03695 -0.00027 0.00000 0.00005 0.00005 2.03700 A6 2.11136 -0.00023 0.00000 0.00018 0.00018 2.11154 A7 2.13124 0.00046 0.00000 -0.00002 -0.00002 2.13122 A8 2.16503 0.00010 0.00000 -0.00002 -0.00002 2.16501 A9 2.15108 -0.00020 0.00000 0.00006 0.00006 2.15114 A10 1.55794 -0.00160 0.00000 0.00046 0.00046 1.55841 A11 1.97663 0.00000 0.00000 -0.00001 -0.00001 1.97662 A12 1.13493 0.00050 0.00000 -0.00062 -0.00062 1.13431 A13 2.31495 -0.00101 0.00000 0.00028 0.00028 2.31523 A14 2.13217 -0.00046 0.00000 -0.00014 -0.00014 2.13203 A15 2.13624 0.00125 0.00000 0.00009 0.00009 2.13632 A16 1.26089 0.00108 0.00000 -0.00085 -0.00085 1.26005 A17 1.29768 -0.00155 0.00000 0.00097 0.00098 1.29866 A18 1.99221 -0.00050 0.00000 -0.00007 -0.00007 1.99214 A19 1.91722 -0.00081 0.00000 -0.00035 -0.00035 1.91687 A20 2.12838 -0.00017 0.00000 0.00008 0.00008 2.12846 A21 2.13267 0.00114 0.00000 -0.00010 -0.00010 2.13258 A22 2.32785 -0.00153 0.00000 -0.00019 -0.00019 2.32766 A23 1.50187 0.00095 0.00000 0.00108 0.00108 1.50295 A24 1.99150 -0.00030 0.00000 -0.00007 -0.00007 1.99143 A25 1.27674 0.00088 0.00000 0.00141 0.00141 1.27814 A26 1.29924 -0.00188 0.00000 -0.00096 -0.00096 1.29828 A27 1.72355 0.00070 0.00000 -0.00034 -0.00034 1.72321 A28 2.14719 -0.00004 0.00000 -0.00024 -0.00024 2.14695 A29 2.19216 -0.00056 0.00000 -0.00020 -0.00020 2.19196 A30 2.12821 0.00017 0.00000 -0.00001 -0.00001 2.12820 A31 1.42897 -0.00017 0.00000 0.00092 0.00092 1.42989 A32 1.16329 0.00038 0.00000 0.00157 0.00157 1.16486 A33 1.97663 0.00054 0.00000 0.00025 0.00025 1.97688 A34 1.53143 -0.00183 0.00000 -0.00108 -0.00108 1.53035 A35 0.94059 0.00292 0.00000 0.00005 0.00005 0.94063 A36 1.19005 0.00294 0.00000 -0.00048 -0.00048 1.18957 D1 -0.00347 0.00030 0.00000 -0.00038 -0.00038 -0.00385 D2 2.97746 -0.00046 0.00000 -0.00010 -0.00010 2.97735 D3 -2.97916 0.00098 0.00000 -0.00054 -0.00054 -2.97970 D4 0.00177 0.00022 0.00000 -0.00026 -0.00026 0.00151 D5 -1.06875 0.00011 0.00000 -0.00036 -0.00036 -1.06911 D6 0.43150 0.00035 0.00000 0.00049 0.00049 0.43199 D7 -1.02309 0.00019 0.00000 -0.00137 -0.00137 -1.02446 D8 -2.99372 0.00344 0.00000 0.00054 0.00054 -2.99318 D9 1.89997 -0.00061 0.00000 -0.00019 -0.00019 1.89977 D10 -2.88298 -0.00037 0.00000 0.00066 0.00066 -2.88232 D11 1.94562 -0.00053 0.00000 -0.00120 -0.00120 1.94443 D12 -0.02501 0.00272 0.00000 0.00071 0.00071 -0.02430 D13 2.98218 -0.00197 0.00000 0.00002 0.00002 2.98221 D14 0.99360 -0.00003 0.00000 -0.00066 -0.00066 0.99294 D15 -0.41012 -0.00064 0.00000 0.00014 0.00014 -0.40998 D16 0.00804 -0.00118 0.00000 -0.00026 -0.00026 0.00779 D17 -1.98054 0.00075 0.00000 -0.00094 -0.00094 -1.98148 D18 2.89893 0.00014 0.00000 -0.00014 -0.00014 2.89879 D19 -1.88563 0.00010 0.00000 -0.00015 -0.00015 -1.88578 D20 0.39668 -0.00084 0.00000 0.00019 0.00019 0.39688 D21 1.48375 -0.00107 0.00000 -0.00026 -0.00026 1.48349 D22 0.11588 0.00016 0.00000 0.00148 0.00148 0.11736 D23 -2.14021 0.00088 0.00000 0.00112 0.00112 -2.13910 D24 2.11488 0.00016 0.00000 0.00123 0.00123 2.11610 D25 -0.03121 -0.00030 0.00000 -0.00304 -0.00304 -0.03426 D26 1.67884 0.00027 0.00000 -0.00188 -0.00188 1.67696 D27 -1.74176 0.00320 0.00000 -0.00225 -0.00225 -1.74401 D28 -0.01151 0.00021 0.00000 -0.00403 -0.00403 -0.01553 D29 -1.69144 -0.00079 0.00000 -0.00181 -0.00181 -1.69325 D30 0.01861 -0.00021 0.00000 -0.00064 -0.00064 0.01797 D31 2.88120 0.00272 0.00000 -0.00102 -0.00102 2.88019 D32 -1.67173 -0.00027 0.00000 -0.00279 -0.00279 -1.67452 D33 1.69017 -0.00223 0.00000 -0.00120 -0.00120 1.68896 D34 -2.88297 -0.00166 0.00000 -0.00004 -0.00004 -2.88301 D35 -0.02038 0.00127 0.00000 -0.00041 -0.00041 -0.02079 D36 1.70987 -0.00172 0.00000 -0.00219 -0.00219 1.70769 D37 0.06044 0.00066 0.00000 0.00203 0.00203 0.06247 D38 2.11486 0.00085 0.00000 0.00114 0.00114 2.11600 D39 -2.03214 0.00054 0.00000 0.00097 0.00097 -2.03117 D40 -1.92892 0.00154 0.00000 -0.00076 -0.00076 -1.92968 D41 0.35650 -0.00037 0.00000 0.00018 0.00018 0.35668 D42 1.43502 0.00022 0.00000 -0.00018 -0.00018 1.43484 D43 0.91545 -0.00042 0.00000 0.00211 0.00211 0.91756 D44 -1.21989 -0.00031 0.00000 0.00224 0.00224 -1.21765 D45 -1.22456 -0.00048 0.00000 0.00166 0.00166 -1.22290 D46 2.92328 -0.00037 0.00000 0.00179 0.00179 2.92507 Item Value Threshold Converged? 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 19:35:51 2018.