Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13048. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Ro tten.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31g geom=connectiv ity integral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.64696 1.08943 0.12913 H -3.3489 0.26814 0.12913 H -1.61558 0.76671 0.12913 C -3.02463 2.36987 0.12913 H -4.08705 2.63393 0.12913 C -2.11515 3.52278 0.12913 H -2.61961 4.49442 0.12913 C -0.78157 3.45373 0.12913 H -0.22738 2.52588 0.12913 H -0.14623 4.32761 0.12913 C -2.218 1.91514 -1.90273 H -1.68484 0.98743 -1.90273 H -3.288 1.91514 -1.90273 C -1.54273 3.09011 -1.90273 H -2.07589 4.01782 -1.90273 H -0.47273 3.09011 -1.90273 Add virtual bond connecting atoms H12 and H3 Dist= 3.86D+00. Add virtual bond connecting atoms H13 and C4 Dist= 3.97D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.07D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms H15 and C6 Dist= 3.95D+00. The following ModRedundant input section has been read: B 1 11 2.2000 B B 8 14 2.2000 B Iteration 1 RMS(Cart)= 0.00326171 RMS(Int)= 0.00420112 Iteration 2 RMS(Cart)= 0.00001547 RMS(Int)= 0.00420108 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00420108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0805 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3321 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2189 calculate D2E/DX2 analytically ! ! R5 R(3,12) 2.0368 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0947 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4668 calculate D2E/DX2 analytically ! ! R8 R(4,13) 2.0929 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0948 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3353 calculate D2E/DX2 analytically ! ! R11 R(6,14) 2.1528 calculate D2E/DX2 analytically ! ! R12 R(6,15) 2.0906 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0808 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0804 calculate D2E/DX2 analytically ! ! R15 R(8,14) 2.2 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0681 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0688 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.357 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0708 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0517 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.9586 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 113.791 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 123.9887 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 86.0253 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 72.8018 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 86.0625 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.4741 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 125.1892 calculate D2E/DX2 analytically ! ! A10 A(1,4,13) 79.7705 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 114.3366 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 85.9595 calculate D2E/DX2 analytically ! ! A13 A(6,4,13) 104.6984 calculate D2E/DX2 analytically ! ! A14 A(4,6,7) 114.3017 calculate D2E/DX2 analytically ! ! A15 A(4,6,8) 125.2743 calculate D2E/DX2 analytically ! ! A16 A(4,6,14) 90.1757 calculate D2E/DX2 analytically ! ! A17 A(4,6,15) 101.2005 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 120.424 calculate D2E/DX2 analytically ! ! A19 A(7,6,14) 107.5832 calculate D2E/DX2 analytically ! ! A20 A(7,6,15) 78.4235 calculate D2E/DX2 analytically ! ! A21 A(8,6,15) 89.7163 calculate D2E/DX2 analytically ! ! A22 A(6,8,9) 123.801 calculate D2E/DX2 analytically ! ! A23 A(6,8,10) 123.07 calculate D2E/DX2 analytically ! ! A24 A(9,8,10) 113.129 calculate D2E/DX2 analytically ! ! A25 A(9,8,14) 91.9919 calculate D2E/DX2 analytically ! ! A26 A(10,8,14) 109.8269 calculate D2E/DX2 analytically ! ! A27 A(1,11,12) 77.1949 calculate D2E/DX2 analytically ! ! A28 A(1,11,13) 79.0433 calculate D2E/DX2 analytically ! ! A29 A(1,11,14) 114.5921 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 119.9993 calculate D2E/DX2 analytically ! ! A31 A(12,11,14) 120.1201 calculate D2E/DX2 analytically ! ! A32 A(13,11,14) 119.8798 calculate D2E/DX2 analytically ! ! A33 A(3,12,11) 96.19 calculate D2E/DX2 analytically ! ! A34 A(4,13,11) 82.6473 calculate D2E/DX2 analytically ! ! A35 A(6,14,11) 92.3676 calculate D2E/DX2 analytically ! ! A36 A(6,14,16) 105.4367 calculate D2E/DX2 analytically ! ! A37 A(8,14,11) 108.3539 calculate D2E/DX2 analytically ! ! A38 A(8,14,15) 91.6934 calculate D2E/DX2 analytically ! ! A39 A(8,14,16) 69.7767 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 120.2944 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 119.8446 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 119.861 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,12) 95.2238 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,12) -85.1266 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,12) -18.9746 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -0.1879 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 179.8722 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,13) -79.2781 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) -179.8037 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 0.2564 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,13) 101.1062 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,5) 107.4256 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,6) -72.5143 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,13) 28.3354 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,12) -74.1026 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,13) 50.3875 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,14) 168.386 calculate D2E/DX2 analytically ! ! D16 D(3,1,11,12) 39.3709 calculate D2E/DX2 analytically ! ! D17 D(3,1,11,13) 163.861 calculate D2E/DX2 analytically ! ! D18 D(3,1,11,14) -78.1406 calculate D2E/DX2 analytically ! ! D19 D(4,1,11,12) 166.824 calculate D2E/DX2 analytically ! ! D20 D(4,1,11,13) -68.6859 calculate D2E/DX2 analytically ! ! D21 D(4,1,11,14) 49.3126 calculate D2E/DX2 analytically ! ! D22 D(1,3,12,11) 42.6706 calculate D2E/DX2 analytically ! ! D23 D(1,4,6,7) 179.8605 calculate D2E/DX2 analytically ! ! D24 D(1,4,6,8) -0.0722 calculate D2E/DX2 analytically ! ! D25 D(1,4,6,14) 70.4188 calculate D2E/DX2 analytically ! ! D26 D(1,4,6,15) 97.6219 calculate D2E/DX2 analytically ! ! D27 D(5,4,6,7) -0.0826 calculate D2E/DX2 analytically ! ! D28 D(5,4,6,8) 179.9846 calculate D2E/DX2 analytically ! ! D29 D(5,4,6,14) -109.5244 calculate D2E/DX2 analytically ! ! D30 D(5,4,6,15) -82.3212 calculate D2E/DX2 analytically ! ! D31 D(13,4,6,7) 92.1349 calculate D2E/DX2 analytically ! ! D32 D(13,4,6,8) -87.7979 calculate D2E/DX2 analytically ! ! D33 D(13,4,6,14) -17.3069 calculate D2E/DX2 analytically ! ! D34 D(13,4,6,15) 9.8963 calculate D2E/DX2 analytically ! ! D35 D(1,4,13,11) -71.6402 calculate D2E/DX2 analytically ! ! D36 D(5,4,13,11) 166.3968 calculate D2E/DX2 analytically ! ! D37 D(6,4,13,11) 52.2817 calculate D2E/DX2 analytically ! ! D38 D(4,6,8,9) -0.0949 calculate D2E/DX2 analytically ! ! D39 D(4,6,8,10) 179.8826 calculate D2E/DX2 analytically ! ! D40 D(7,6,8,9) 179.9762 calculate D2E/DX2 analytically ! ! D41 D(7,6,8,10) -0.0463 calculate D2E/DX2 analytically ! ! D42 D(15,6,8,9) -103.6527 calculate D2E/DX2 analytically ! ! D43 D(15,6,8,10) 76.3248 calculate D2E/DX2 analytically ! ! D44 D(4,6,14,11) -8.0014 calculate D2E/DX2 analytically ! ! D45 D(4,6,14,16) -129.8807 calculate D2E/DX2 analytically ! ! D46 D(7,6,14,11) -123.6395 calculate D2E/DX2 analytically ! ! D47 D(7,6,14,16) 114.4812 calculate D2E/DX2 analytically ! ! D48 D(9,8,14,11) 58.1504 calculate D2E/DX2 analytically ! ! D49 D(9,8,14,15) -179.0625 calculate D2E/DX2 analytically ! ! D50 D(9,8,14,16) -57.7337 calculate D2E/DX2 analytically ! ! D51 D(10,8,14,11) 173.6399 calculate D2E/DX2 analytically ! ! D52 D(10,8,14,15) -63.5729 calculate D2E/DX2 analytically ! ! D53 D(10,8,14,16) 57.7559 calculate D2E/DX2 analytically ! ! D54 D(1,11,12,3) -19.735 calculate D2E/DX2 analytically ! ! D55 D(13,11,12,3) -88.8626 calculate D2E/DX2 analytically ! ! D56 D(14,11,12,3) 91.4591 calculate D2E/DX2 analytically ! ! D57 D(1,11,13,4) 34.8281 calculate D2E/DX2 analytically ! ! D58 D(12,11,13,4) 102.9618 calculate D2E/DX2 analytically ! ! D59 D(14,11,13,4) -77.3592 calculate D2E/DX2 analytically ! ! D60 D(1,11,14,6) -20.4368 calculate D2E/DX2 analytically ! ! D61 D(1,11,14,8) 12.1545 calculate D2E/DX2 analytically ! ! D62 D(1,11,14,15) -91.1356 calculate D2E/DX2 analytically ! ! D63 D(1,11,14,16) 88.8839 calculate D2E/DX2 analytically ! ! D64 D(12,11,14,6) -109.5041 calculate D2E/DX2 analytically ! ! D65 D(12,11,14,8) -76.9129 calculate D2E/DX2 analytically ! ! D66 D(12,11,14,15) 179.797 calculate D2E/DX2 analytically ! ! D67 D(12,11,14,16) -0.1835 calculate D2E/DX2 analytically ! ! D68 D(13,11,14,6) 70.8172 calculate D2E/DX2 analytically ! ! D69 D(13,11,14,8) 103.4084 calculate D2E/DX2 analytically ! ! D70 D(13,11,14,15) 0.1183 calculate D2E/DX2 analytically ! ! D71 D(13,11,14,16) -179.8621 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.643929 1.094589 0.122197 2 1 0 -3.345491 0.272966 0.121863 3 1 0 -1.613093 0.770727 0.124981 4 6 0 -3.023325 2.371468 0.126192 5 1 0 -4.085892 2.634941 0.126251 6 6 0 -2.114995 3.523149 0.129512 7 1 0 -2.619419 4.494808 0.130172 8 6 0 -0.781508 3.453532 0.130370 9 1 0 -0.227913 2.525330 0.130163 10 1 0 -0.145553 4.326973 0.130993 11 6 0 -2.220732 1.911085 -1.897163 12 1 0 -1.686563 0.986118 -1.899084 13 1 0 -3.289558 1.910955 -1.897984 14 6 0 -1.544861 3.087744 -1.900269 15 1 0 -2.077558 4.016656 -1.901631 16 1 0 -0.474862 3.087213 -1.901677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080396 0.000000 3 H 1.080516 1.802492 0.000000 4 C 1.332057 2.123092 2.133337 0.000000 5 H 2.109967 2.475306 3.096777 1.094745 0.000000 6 C 2.485503 3.475323 2.797812 1.466779 2.161795 7 H 3.400316 4.283830 3.857654 2.161418 2.368472 8 C 3.005543 4.085350 2.808737 2.489302 3.404271 9 H 2.807884 3.846103 2.235483 2.799646 3.859538 10 H 4.085372 5.164752 3.847154 3.479309 4.288271 11 C 2.218913 2.832840 2.399731 2.224876 2.845521 12 H 2.239172 2.710139 2.036818 2.794257 3.546460 13 H 2.272536 2.601138 2.864095 2.092903 2.292560 14 C 3.044829 3.905671 3.078126 2.608726 3.281562 15 H 3.599323 4.440428 3.854729 2.777262 3.170938 16 H 3.573719 4.500579 3.281618 3.334548 4.166123 6 7 8 9 10 6 C 0.000000 7 H 1.094790 0.000000 8 C 1.335304 2.112386 0.000000 9 H 2.134648 3.098088 1.080753 0.000000 10 H 2.127167 2.479553 1.080434 1.803525 0.000000 11 C 2.591783 3.308272 2.925987 2.908380 3.775752 12 H 3.276474 4.159208 3.320533 2.935077 4.202052 13 H 2.844206 3.352432 3.575483 3.723508 4.454061 14 C 2.152821 2.693918 2.200000 2.484615 2.760394 15 H 2.090572 2.156494 2.475052 3.126248 2.821436 16 H 2.646849 3.272440 2.087448 2.122515 2.403580 11 12 13 14 15 11 C 0.000000 12 H 1.068132 0.000000 13 H 1.068826 1.850653 0.000000 14 C 1.356959 2.106399 2.104473 0.000000 15 H 2.110438 3.055658 2.429596 1.070815 0.000000 16 H 2.105080 2.425454 3.050592 1.070000 1.852701 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 1.575763 -0.494619 0.526081 2 1 0 2.652279 -0.437918 0.454293 3 1 0 1.207286 -0.298576 1.522730 4 6 0 0.794443 -0.784570 -0.513074 5 1 0 1.230201 -0.976558 -1.498833 6 6 0 -0.668809 -0.876960 -0.470632 7 1 0 -1.132676 -1.124413 -1.430924 8 6 0 -1.422436 -0.684934 0.614822 9 1 0 -1.022796 -0.439276 1.588457 10 1 0 -2.500194 -0.760305 0.605128 11 6 0 0.539776 1.378459 -0.058627 12 1 0 0.948523 1.622569 0.897533 13 1 0 1.188134 1.234962 -0.896140 14 6 0 -0.802688 1.256343 -0.214247 15 1 0 -1.215668 1.014904 -1.172266 16 1 0 -1.451379 1.402292 0.624084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8205422 3.8772756 2.8020169 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.3365553637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.384507900 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0023 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4751493. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-01 1.92D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.54D-03 3.89D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-05 1.25D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-08 3.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-11 1.08D-06. 13 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 238 with 51 vectors. 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19031 -10.18582 -10.18550 -10.18181 -10.14394 Alpha occ. eigenvalues -- -10.13334 -0.83794 -0.75149 -0.72139 -0.63537 Alpha occ. eigenvalues -- -0.56273 -0.54415 -0.50539 -0.46647 -0.44532 Alpha occ. eigenvalues -- -0.42900 -0.39667 -0.37158 -0.35537 -0.34417 Alpha occ. eigenvalues -- -0.33996 -0.23625 -0.15716 Alpha virt. eigenvalues -- -0.03021 0.07327 0.08876 0.08913 0.09888 Alpha virt. eigenvalues -- 0.13871 0.15567 0.16791 0.17099 0.17693 Alpha virt. eigenvalues -- 0.20496 0.22655 0.27080 0.30086 0.32767 Alpha virt. eigenvalues -- 0.36266 0.44250 0.48668 0.50397 0.52000 Alpha virt. eigenvalues -- 0.56154 0.57505 0.61533 0.63398 0.64203 Alpha virt. eigenvalues -- 0.67166 0.68461 0.72986 0.76928 0.77982 Alpha virt. eigenvalues -- 0.83129 0.85057 0.85949 0.89804 0.90902 Alpha virt. eigenvalues -- 0.91533 0.92601 0.96694 0.99298 1.00409 Alpha virt. eigenvalues -- 1.01745 1.02512 1.14560 1.17578 1.21505 Alpha virt. eigenvalues -- 1.26350 1.28511 1.29786 1.41446 1.58858 Alpha virt. eigenvalues -- 1.83987 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121062 0.362849 0.381992 0.610685 -0.054209 -0.040065 2 H 0.362849 0.564131 -0.043140 -0.022241 -0.006249 0.004654 3 H 0.381992 -0.043140 0.569340 -0.036895 0.004987 -0.012051 4 C 0.610685 -0.022241 -0.036895 4.975603 0.371008 0.499514 5 H -0.054209 -0.006249 0.004987 0.371008 0.598302 -0.039946 6 C -0.040065 0.004654 -0.012051 0.499514 -0.039946 5.027994 7 H 0.006073 -0.000162 0.000102 -0.038502 -0.006097 0.374063 8 C -0.016296 0.000060 0.005468 -0.040398 0.006185 0.601224 9 H 0.005344 -0.000118 0.004382 -0.012230 0.000098 -0.033228 10 H 0.000047 0.000000 -0.000126 0.004495 -0.000158 -0.022348 11 C -0.048933 0.000433 -0.013122 -0.113891 -0.002644 -0.095220 12 H 0.004855 0.000902 -0.005667 -0.014747 0.000124 0.006069 13 H -0.031936 -0.001851 0.001588 -0.006180 0.002004 -0.010241 14 C -0.037300 0.001075 -0.001641 -0.086521 0.002723 -0.138466 15 H 0.002331 -0.000018 -0.000081 -0.009334 -0.000215 0.004588 16 H 0.000878 -0.000018 0.000131 0.004210 -0.000061 -0.025264 7 8 9 10 11 12 1 C 0.006073 -0.016296 0.005344 0.000047 -0.048933 0.004855 2 H -0.000162 0.000060 -0.000118 0.000000 0.000433 0.000902 3 H 0.000102 0.005468 0.004382 -0.000126 -0.013122 -0.005667 4 C -0.038502 -0.040398 -0.012230 0.004495 -0.113891 -0.014747 5 H -0.006097 0.006185 0.000098 -0.000158 -0.002644 0.000124 6 C 0.374063 0.601224 -0.033228 -0.022348 -0.095220 0.006069 7 H 0.593904 -0.054039 0.004876 -0.006232 0.002554 -0.000064 8 C -0.054039 5.138337 0.377407 0.363157 -0.042900 0.000398 9 H 0.004876 0.377407 0.567790 -0.043338 -0.002546 0.000683 10 H -0.006232 0.363157 -0.043338 0.560708 0.001288 -0.000013 11 C 0.002554 -0.042900 -0.002546 0.001288 5.222735 0.381569 12 H -0.000064 0.000398 0.000683 -0.000013 0.381569 0.609815 13 H -0.000124 0.002903 -0.000091 -0.000044 0.392635 -0.038827 14 C -0.007357 -0.047606 -0.013068 -0.000539 0.683303 -0.047340 15 H 0.001442 -0.029355 0.001830 -0.000876 -0.036206 0.005469 16 H 0.000384 0.007458 -0.005246 0.000077 -0.042232 -0.010008 13 14 15 16 1 C -0.031936 -0.037300 0.002331 0.000878 2 H -0.001851 0.001075 -0.000018 -0.000018 3 H 0.001588 -0.001641 -0.000081 0.000131 4 C -0.006180 -0.086521 -0.009334 0.004210 5 H 0.002004 0.002723 -0.000215 -0.000061 6 C -0.010241 -0.138466 0.004588 -0.025264 7 H -0.000124 -0.007357 0.001442 0.000384 8 C 0.002903 -0.047606 -0.029355 0.007458 9 H -0.000091 -0.013068 0.001830 -0.005246 10 H -0.000044 -0.000539 -0.000876 0.000077 11 C 0.392635 0.683303 -0.036206 -0.042232 12 H -0.038827 -0.047340 0.005469 -0.010008 13 H 0.605966 -0.035440 -0.008060 0.005257 14 C -0.035440 5.258681 0.382788 0.381463 15 H -0.008060 0.382788 0.599487 -0.036669 16 H 0.005257 0.381463 -0.036669 0.594044 Mulliken charges: 1 1 C -0.267376 2 H 0.139692 3 H 0.144734 4 C -0.084577 5 H 0.124149 6 C -0.101275 7 H 0.129178 8 C -0.272002 9 H 0.147455 10 H 0.143902 11 C -0.286823 12 H 0.106783 13 H 0.122442 14 C -0.294757 15 H 0.122877 16 H 0.125597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017050 4 C 0.039571 6 C 0.027903 8 C 0.019356 11 C -0.057597 14 C -0.046283 APT charges: 1 1 C -0.640444 2 H 0.557330 3 H 0.315443 4 C -0.583715 5 H 0.440354 6 C -0.573025 7 H 0.441180 8 C -0.652929 9 H 0.320911 10 H 0.550180 11 C -0.731418 12 H 0.326079 13 H 0.282062 14 C -0.689724 15 H 0.298277 16 H 0.339439 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.232329 4 C -0.143361 6 C -0.131846 8 C 0.218162 11 C -0.123277 14 C -0.052008 Electronic spatial extent (au): = 542.4254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0932 Y= -1.0486 Z= 0.3637 Tot= 1.1138 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5307 YY= -46.7658 ZZ= -34.8968 XY= 0.6949 XZ= -0.2386 YZ= 1.9787 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2004 YY= -8.0347 ZZ= 3.8343 XY= 0.6949 XZ= -0.2386 YZ= 1.9787 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2235 YYY= -7.7437 ZZZ= 0.2901 XYY= -0.0812 XXY= -1.3783 XXZ= 1.4126 XZZ= -0.1494 YZZ= -0.7825 YYZ= 1.1454 XYZ= -0.0926 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -317.4481 YYYY= -311.7838 ZZZZ= -122.9913 XXXY= 3.1557 XXXZ= -1.8370 YYYX= 2.1579 YYYZ= 7.9490 ZZZX= 0.1342 ZZZY= 4.2953 XXYY= -108.2939 XXZZ= -75.3932 YYZZ= -66.1726 XXYZ= 2.1781 YYXZ= -0.5004 ZZXY= 0.5097 N-N= 2.363365553637D+02 E-N=-1.015894931747D+03 KE= 2.338546461582D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 135.792 4.913 64.041 0.104 12.026 94.865 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 0.002858082 -0.018079923 0.026661915 2 1 -0.005665932 -0.000791473 -0.002613441 3 1 0.002517782 0.001866483 0.009374009 4 6 -0.012497809 0.038058953 0.069308241 5 1 0.003386212 -0.004385710 -0.000429498 6 6 -0.040195150 0.002546450 0.067487846 7 1 0.005357996 -0.002741265 0.001803140 8 6 0.017376930 0.004915504 0.025528881 9 1 -0.001336627 -0.004162069 0.006066862 10 1 -0.000766182 0.005553449 -0.000348553 11 6 0.022378095 0.015385593 -0.074713294 12 1 -0.000224831 -0.012020102 -0.012439140 13 1 -0.003080348 -0.006928902 -0.021008523 14 6 -0.004657515 -0.035709853 -0.066730660 15 1 0.004978094 0.008859625 -0.013951609 16 1 0.009571201 0.007633242 -0.013996176 ------------------------------------------------------------------- Cartesian Forces: Max 0.074713294 RMS 0.024330681 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046634498 RMS 0.008738001 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02585 0.00387 0.00464 0.00698 0.00960 Eigenvalues --- 0.01030 0.01277 0.01362 0.01486 0.01654 Eigenvalues --- 0.01898 0.01955 0.02336 0.02534 0.02740 Eigenvalues --- 0.03629 0.04338 0.04625 0.04753 0.05199 Eigenvalues --- 0.05757 0.05908 0.06390 0.06712 0.07521 Eigenvalues --- 0.09185 0.09601 0.13853 0.24173 0.29574 Eigenvalues --- 0.31679 0.33067 0.34200 0.34255 0.36572 Eigenvalues --- 0.37244 0.37573 0.37701 0.39412 0.47546 Eigenvalues --- 0.52091 0.54272 Eigenvectors required to have negative eigenvalues: R15 R4 D32 D38 D2 1 0.39347 0.29715 -0.24747 0.22477 0.19024 D26 A21 D8 D25 D28 1 0.18853 0.18838 -0.18502 0.18285 -0.16634 RFO step: Lambda0=8.059342405D-05 Lambda=-7.12910658D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.02328532 RMS(Int)= 0.00022186 Iteration 2 RMS(Cart)= 0.00015833 RMS(Int)= 0.00015310 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04165 0.00428 0.00000 0.00415 0.00415 2.04580 R2 2.04188 0.00270 0.00000 0.00283 0.00289 2.04477 R3 2.51722 0.01503 0.00000 0.01127 0.01102 2.52824 R4 4.19314 0.03435 0.00000 0.11624 0.11636 4.30950 R5 3.84903 0.02234 0.00000 0.07841 0.07839 3.92742 R6 2.06877 -0.00434 0.00000 -0.00436 -0.00436 2.06441 R7 2.77181 -0.01073 0.00000 -0.01132 -0.01145 2.76036 R8 3.95501 0.04073 0.00000 0.13099 0.13107 4.08608 R9 2.06885 -0.00490 0.00000 -0.00430 -0.00430 2.06455 R10 2.52336 0.00951 0.00000 0.00751 0.00711 2.53047 R11 4.06824 0.04663 0.00000 0.14648 0.14671 4.21495 R12 3.95061 0.02835 0.00000 0.10154 0.10154 4.05214 R13 2.04233 0.00289 0.00000 0.00255 0.00255 2.04488 R14 2.04173 0.00404 0.00000 0.00381 0.00381 2.04554 R15 4.15740 0.03635 0.00000 0.12222 0.12241 4.27980 R16 2.01848 0.00882 0.00000 0.00984 0.00980 2.02828 R17 2.01979 0.00647 0.00000 0.00805 0.00777 2.02756 R18 2.56428 -0.00515 0.00000 -0.00899 -0.00887 2.55542 R19 2.02355 0.00530 0.00000 0.00754 0.00740 2.03094 R20 2.02201 0.00959 0.00000 0.01001 0.01001 2.03202 A1 1.97312 0.00232 0.00000 0.00865 0.00846 1.98158 A2 2.14603 -0.00463 0.00000 -0.00922 -0.00925 2.13678 A3 1.98603 -0.00444 0.00000 -0.01328 -0.01292 1.97311 A4 2.16401 0.00232 0.00000 0.00060 0.00081 2.16482 A5 1.50142 -0.00569 0.00000 -0.01941 -0.01951 1.48191 A6 1.27063 0.00818 0.00000 0.02472 0.02459 1.29522 A7 1.50207 0.00720 0.00000 0.02175 0.02185 1.52393 A8 2.10267 -0.00075 0.00000 -0.00840 -0.00836 2.09431 A9 2.18496 -0.00306 0.00000 -0.00030 -0.00036 2.18461 A10 1.39226 -0.00559 0.00000 -0.01233 -0.01244 1.37982 A11 1.99555 0.00380 0.00000 0.00869 0.00864 2.00419 A12 1.50028 0.00343 0.00000 0.00976 0.00966 1.50994 A13 1.82733 -0.00186 0.00000 -0.00927 -0.00913 1.81821 A14 1.99494 0.00098 0.00000 0.00484 0.00485 1.99980 A15 2.18645 -0.00053 0.00000 0.00287 0.00281 2.18926 A16 1.57386 0.00130 0.00000 0.00209 0.00212 1.57598 A17 1.76628 0.00068 0.00000 0.00027 0.00028 1.76656 A18 2.10179 -0.00045 0.00000 -0.00771 -0.00766 2.09413 A19 1.87768 -0.00006 0.00000 -0.00411 -0.00395 1.87373 A20 1.36875 0.00369 0.00000 0.01062 0.01049 1.37924 A21 1.56584 -0.00439 0.00000 -0.01198 -0.01194 1.55391 A22 2.16074 0.00131 0.00000 -0.00271 -0.00282 2.15792 A23 2.14798 -0.00398 0.00000 -0.00716 -0.00702 2.14095 A24 1.97447 0.00266 0.00000 0.00987 0.00982 1.98429 A25 1.60556 0.00023 0.00000 -0.00349 -0.00339 1.60217 A26 1.91684 -0.00411 0.00000 -0.01284 -0.01263 1.90421 A27 1.34731 0.00071 0.00000 0.00246 0.00246 1.34977 A28 1.37957 -0.00281 0.00000 -0.01124 -0.01139 1.36818 A29 2.00001 -0.00540 0.00000 -0.01703 -0.01680 1.98321 A30 2.09438 -0.00165 0.00000 -0.01082 -0.01085 2.08353 A31 2.09649 0.00291 0.00000 0.00997 0.00989 2.10638 A32 2.09230 -0.00121 0.00000 0.00098 0.00080 2.09310 A33 1.67883 -0.00220 0.00000 -0.00423 -0.00429 1.67454 A34 1.44247 0.00755 0.00000 0.02122 0.02115 1.46361 A35 1.61212 0.00118 0.00000 0.00318 0.00320 1.61532 A36 1.84022 0.00383 0.00000 0.00181 0.00193 1.84215 A37 1.89113 -0.00084 0.00000 -0.00140 -0.00129 1.88984 A38 1.60035 -0.00867 0.00000 -0.02764 -0.02752 1.57283 A39 1.21783 0.00793 0.00000 0.02091 0.02056 1.23840 A40 2.09953 0.00113 0.00000 0.00288 0.00275 2.10228 A41 2.09168 0.00178 0.00000 0.01023 0.01023 2.10192 A42 2.09197 -0.00291 0.00000 -0.01311 -0.01301 2.07896 D1 1.66197 -0.00682 0.00000 -0.01833 -0.01831 1.64366 D2 -1.48574 -0.00485 0.00000 -0.01245 -0.01231 -1.49805 D3 -0.33117 0.00025 0.00000 0.00364 0.00346 -0.32771 D4 -0.00328 -0.00326 0.00000 -0.00843 -0.00836 -0.01164 D5 3.13936 0.00190 0.00000 0.00497 0.00505 -3.13878 D6 -1.38366 -0.00405 0.00000 -0.01479 -0.01460 -1.39827 D7 -3.13817 -0.00545 0.00000 -0.01495 -0.01494 3.13008 D8 0.00448 -0.00028 0.00000 -0.00155 -0.00153 0.00294 D9 1.76464 -0.00624 0.00000 -0.02131 -0.02119 1.74345 D10 1.87493 -0.00327 0.00000 -0.00886 -0.00854 1.86639 D11 -1.26561 0.00189 0.00000 0.00454 0.00487 -1.26075 D12 0.49455 -0.00406 0.00000 -0.01522 -0.01478 0.47976 D13 -1.29333 0.00138 0.00000 0.00558 0.00547 -1.28786 D14 0.87943 0.00045 0.00000 -0.00267 -0.00277 0.87666 D15 2.93889 -0.00219 0.00000 -0.00667 -0.00663 2.93226 D16 0.68715 0.00085 0.00000 0.00481 0.00488 0.69203 D17 2.85991 -0.00009 0.00000 -0.00344 -0.00336 2.85655 D18 -1.36381 -0.00272 0.00000 -0.00744 -0.00723 -1.37104 D19 2.91163 0.00326 0.00000 0.00605 0.00619 2.91782 D20 -1.19880 0.00232 0.00000 -0.00220 -0.00205 -1.20084 D21 0.86067 -0.00031 0.00000 -0.00620 -0.00592 0.85475 D22 0.74474 0.00227 0.00000 0.00964 0.00969 0.75444 D23 3.13916 -0.00576 0.00000 -0.01673 -0.01676 3.12240 D24 -0.00126 -0.00509 0.00000 -0.01521 -0.01516 -0.01642 D25 1.22904 -0.00648 0.00000 -0.01396 -0.01419 1.21485 D26 1.70382 -0.01027 0.00000 -0.02926 -0.02918 1.67464 D27 -0.00144 -0.00087 0.00000 -0.00404 -0.00395 -0.00540 D28 3.14132 -0.00020 0.00000 -0.00252 -0.00236 3.13897 D29 -1.91156 -0.00159 0.00000 -0.00128 -0.00138 -1.91294 D30 -1.43678 -0.00538 0.00000 -0.01657 -0.01638 -1.45315 D31 1.60806 0.00322 0.00000 0.00515 0.00512 1.61317 D32 -1.53236 0.00389 0.00000 0.00667 0.00671 -1.52565 D33 -0.30206 0.00250 0.00000 0.00792 0.00769 -0.29437 D34 0.17272 -0.00129 0.00000 -0.00738 -0.00731 0.16542 D35 -1.25036 0.00298 0.00000 -0.00127 -0.00121 -1.25156 D36 2.90417 0.00354 0.00000 0.00751 0.00757 2.91174 D37 0.91249 -0.00120 0.00000 -0.00360 -0.00340 0.90909 D38 -0.00166 -0.00379 0.00000 -0.00916 -0.00915 -0.01081 D39 3.13954 -0.00015 0.00000 -0.00119 -0.00128 3.13826 D40 3.14118 -0.00309 0.00000 -0.00756 -0.00748 3.13369 D41 -0.00081 0.00056 0.00000 0.00041 0.00039 -0.00042 D42 -1.80908 -0.00136 0.00000 -0.00126 -0.00126 -1.81034 D43 1.33212 0.00228 0.00000 0.00671 0.00661 1.33873 D44 -0.13965 0.00005 0.00000 0.00380 0.00386 -0.13579 D45 -2.26685 -0.00310 0.00000 -0.00856 -0.00858 -2.27543 D46 -2.15792 -0.00144 0.00000 -0.00143 -0.00141 -2.15933 D47 1.99807 -0.00459 0.00000 -0.01379 -0.01385 1.98422 D48 1.01492 0.00011 0.00000 0.00389 0.00379 1.01870 D49 -3.12523 -0.00246 0.00000 -0.00477 -0.00463 -3.12986 D50 -1.00764 -0.00353 0.00000 -0.01150 -0.01152 -1.01917 D51 3.03059 0.00223 0.00000 0.01044 0.01040 3.04099 D52 -1.10956 -0.00034 0.00000 0.00178 0.00199 -1.10757 D53 1.00803 -0.00141 0.00000 -0.00495 -0.00491 1.00312 D54 -0.34444 0.00146 0.00000 0.00536 0.00528 -0.33916 D55 -1.55094 0.00370 0.00000 0.01260 0.01267 -1.53828 D56 1.59626 -0.00446 0.00000 -0.01320 -0.01307 1.58319 D57 0.60786 -0.00256 0.00000 -0.01591 -0.01550 0.59236 D58 1.79702 -0.00292 0.00000 -0.01598 -0.01556 1.78147 D59 -1.35017 0.00523 0.00000 0.00979 0.01001 -1.34016 D60 -0.35669 0.00050 0.00000 0.00850 0.00825 -0.34844 D61 0.21214 -0.00303 0.00000 -0.01076 -0.01052 0.20162 D62 -1.59062 0.00787 0.00000 0.02344 0.02345 -1.56716 D63 1.55132 0.00619 0.00000 0.01511 0.01513 1.56644 D64 -1.91121 0.00142 0.00000 0.01073 0.01060 -1.90060 D65 -1.34238 -0.00211 0.00000 -0.00853 -0.00817 -1.35055 D66 3.13805 0.00879 0.00000 0.02568 0.02581 -3.11933 D67 -0.00320 0.00710 0.00000 0.01734 0.01748 0.01428 D68 1.23599 -0.00673 0.00000 -0.01500 -0.01524 1.22075 D69 1.80482 -0.01026 0.00000 -0.03426 -0.03401 1.77081 D70 0.00207 0.00064 0.00000 -0.00006 -0.00004 0.00203 D71 -3.13919 -0.00105 0.00000 -0.00839 -0.00836 3.13563 Item Value Threshold Converged? Maximum Force 0.046634 0.000450 NO RMS Force 0.008738 0.000300 NO Maximum Displacement 0.096953 0.001800 NO RMS Displacement 0.023298 0.001200 NO Predicted change in Energy=-2.770845D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.645964 1.097065 0.141386 2 1 0 -3.356418 0.280207 0.140765 3 1 0 -1.613975 0.772172 0.125227 4 6 0 -3.027107 2.379369 0.160601 5 1 0 -4.089612 2.633296 0.165422 6 6 0 -2.122334 3.526141 0.159238 7 1 0 -2.620832 4.498295 0.157855 8 6 0 -0.784910 3.459854 0.156543 9 1 0 -0.230771 2.530443 0.164814 10 1 0 -0.156257 4.341038 0.152595 11 6 0 -2.212136 1.904719 -1.946703 12 1 0 -1.686508 0.968924 -1.942466 13 1 0 -3.284992 1.905857 -1.933356 14 6 0 -1.536204 3.075932 -1.945210 15 1 0 -2.066264 4.010710 -1.928843 16 1 0 -0.460966 3.084232 -1.952982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082590 0.000000 3 H 1.082044 1.810629 0.000000 4 C 1.337888 2.124929 2.140392 0.000000 5 H 2.108246 2.464794 3.097447 1.092437 0.000000 6 C 2.484938 3.472663 2.800701 1.460720 2.160415 7 H 3.401363 4.281781 3.859899 2.157525 2.373941 8 C 3.007745 4.089384 2.812821 2.488958 3.406514 9 H 2.808608 3.851468 2.237484 2.800417 3.860212 10 H 4.089270 5.170252 3.855190 3.477066 4.288103 11 C 2.280488 2.882003 2.435848 2.308723 2.918358 12 H 2.297698 2.757315 2.078299 2.865214 3.603919 13 H 2.316691 2.636251 2.883627 2.162261 2.362509 14 C 3.082429 3.934533 3.098398 2.672533 3.342243 15 H 3.620943 4.456953 3.861593 2.819622 3.221359 16 H 3.620695 4.542023 3.315721 3.398403 4.225879 6 7 8 9 10 6 C 0.000000 7 H 1.092514 0.000000 8 C 1.339068 2.109259 0.000000 9 H 2.137629 3.095946 1.082102 0.000000 10 H 2.128276 2.469592 1.082452 1.812168 0.000000 11 C 2.659334 3.364942 2.979776 2.962405 3.816981 12 H 3.338631 4.211979 3.379860 2.999690 4.254656 13 H 2.890682 3.396323 3.610124 3.757751 4.479986 14 C 2.230457 2.760873 2.264775 2.540456 2.811678 15 H 2.144302 2.213503 2.508813 3.153352 2.844227 16 H 2.723399 3.334701 2.167055 2.201076 2.471005 11 12 13 14 15 11 C 0.000000 12 H 1.073319 0.000000 13 H 1.072939 1.852857 0.000000 14 C 1.352268 2.112364 2.104157 0.000000 15 H 2.111113 3.065430 2.432226 1.074729 0.000000 16 H 2.111371 2.444706 3.060078 1.075298 1.853626 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 1.579192 -0.502704 0.527810 2 1 0 2.656989 -0.441496 0.446522 3 1 0 1.208007 -0.289308 1.521541 4 6 0 0.797787 -0.814117 -0.512561 5 1 0 1.242842 -1.007096 -1.491388 6 6 0 -0.659197 -0.910101 -0.471470 7 1 0 -1.125422 -1.158339 -1.427816 8 6 0 -1.419574 -0.718362 0.613964 9 1 0 -1.020476 -0.477559 1.590529 10 1 0 -2.498878 -0.798084 0.592758 11 6 0 0.527988 1.433731 -0.060250 12 1 0 0.949170 1.675902 0.896815 13 1 0 1.179907 1.278874 -0.898236 14 6 0 -0.809083 1.300134 -0.211980 15 1 0 -1.225300 1.037521 -1.167406 16 1 0 -1.469517 1.448097 0.623603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5687874 3.8784792 2.7140442 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.9168948927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000094 0.000207 -0.002828 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.412386157 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0030 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 0.000068992 -0.012875527 0.021154276 2 1 -0.003991966 -0.000147497 -0.002007709 3 1 0.001485455 0.002115082 0.008330554 4 6 -0.007849482 0.026009392 0.056219248 5 1 0.002059806 -0.003300875 -0.000090069 6 6 -0.029868938 0.002306513 0.056439968 7 1 0.004108577 -0.001363247 0.001133267 8 6 0.012923325 0.004963283 0.020654981 9 1 -0.001429202 -0.002943293 0.004708464 10 1 -0.000989616 0.003844768 -0.000367368 11 6 0.016986502 0.011392295 -0.059823430 12 1 -0.001144459 -0.008567156 -0.010868529 13 1 -0.001378193 -0.006382575 -0.017620806 14 6 -0.001880871 -0.027847712 -0.054536320 15 1 0.004855920 0.006304302 -0.012437767 16 1 0.006044149 0.006492245 -0.010888761 ------------------------------------------------------------------- Cartesian Forces: Max 0.059823430 RMS 0.019421241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037932478 RMS 0.006997502 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02587 0.00387 0.00464 0.00698 0.00960 Eigenvalues --- 0.01030 0.01277 0.01363 0.01486 0.01654 Eigenvalues --- 0.01898 0.01954 0.02334 0.02534 0.02740 Eigenvalues --- 0.03626 0.04337 0.04623 0.04747 0.05158 Eigenvalues --- 0.05639 0.05778 0.06342 0.06597 0.07513 Eigenvalues --- 0.09136 0.09600 0.13834 0.24167 0.29565 Eigenvalues --- 0.31672 0.33059 0.34200 0.34255 0.36570 Eigenvalues --- 0.37244 0.37573 0.37701 0.39412 0.47534 Eigenvalues --- 0.52081 0.54230 Eigenvectors required to have negative eigenvalues: R15 R4 D32 D38 D2 1 -0.39637 -0.30008 0.24658 -0.22422 -0.19031 A21 D26 D8 D25 D28 1 -0.18793 -0.18741 0.18473 -0.18177 0.16692 RFO step: Lambda0=5.788653019D-06 Lambda=-5.55638196D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.02327426 RMS(Int)= 0.00021086 Iteration 2 RMS(Cart)= 0.00015619 RMS(Int)= 0.00014066 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04580 0.00273 0.00000 0.00283 0.00283 2.04863 R2 2.04477 0.00172 0.00000 0.00210 0.00215 2.04692 R3 2.52824 0.00955 0.00000 0.00812 0.00792 2.53616 R4 4.30950 0.02784 0.00000 0.11100 0.11109 4.42059 R5 3.92742 0.01851 0.00000 0.08049 0.08046 4.00788 R6 2.06441 -0.00277 0.00000 -0.00283 -0.00283 2.06158 R7 2.76036 -0.00690 0.00000 -0.00911 -0.00922 2.75114 R8 4.08608 0.03330 0.00000 0.13456 0.13465 4.22073 R9 2.06455 -0.00309 0.00000 -0.00267 -0.00267 2.06188 R10 2.53047 0.00608 0.00000 0.00553 0.00521 2.53568 R11 4.21495 0.03793 0.00000 0.14898 0.14917 4.36412 R12 4.05214 0.02377 0.00000 0.10744 0.10747 4.15961 R13 2.04488 0.00183 0.00000 0.00177 0.00177 2.04665 R14 2.04554 0.00256 0.00000 0.00254 0.00254 2.04808 R15 4.27980 0.02942 0.00000 0.11458 0.11472 4.39453 R16 2.02828 0.00570 0.00000 0.00722 0.00718 2.03546 R17 2.02756 0.00419 0.00000 0.00589 0.00561 2.03318 R18 2.55542 -0.00314 0.00000 -0.00655 -0.00645 2.54896 R19 2.03094 0.00348 0.00000 0.00569 0.00552 2.03647 R20 2.03202 0.00617 0.00000 0.00732 0.00732 2.03934 A1 1.98158 0.00183 0.00000 0.00781 0.00763 1.98921 A2 2.13678 -0.00343 0.00000 -0.00787 -0.00789 2.12888 A3 1.97311 -0.00346 0.00000 -0.01298 -0.01264 1.96046 A4 2.16482 0.00160 0.00000 0.00006 0.00026 2.16509 A5 1.48191 -0.00478 0.00000 -0.01908 -0.01918 1.46273 A6 1.29522 0.00674 0.00000 0.02678 0.02668 1.32191 A7 1.52393 0.00582 0.00000 0.02120 0.02129 1.54522 A8 2.09431 -0.00095 0.00000 -0.00850 -0.00846 2.08585 A9 2.18461 -0.00195 0.00000 0.00090 0.00082 2.18543 A10 1.37982 -0.00443 0.00000 -0.01532 -0.01541 1.36440 A11 2.00419 0.00286 0.00000 0.00742 0.00738 2.01157 A12 1.50994 0.00277 0.00000 0.01134 0.01122 1.52116 A13 1.81821 -0.00171 0.00000 -0.00894 -0.00878 1.80942 A14 1.99980 0.00097 0.00000 0.00520 0.00521 2.00500 A15 2.18926 -0.00025 0.00000 0.00261 0.00253 2.19178 A16 1.57598 0.00094 0.00000 0.00170 0.00171 1.57769 A17 1.76656 0.00042 0.00000 -0.00046 -0.00044 1.76612 A18 2.09413 -0.00073 0.00000 -0.00782 -0.00777 2.08636 A19 1.87373 -0.00018 0.00000 -0.00338 -0.00323 1.87050 A20 1.37924 0.00298 0.00000 0.01160 0.01145 1.39069 A21 1.55391 -0.00368 0.00000 -0.01614 -0.01608 1.53782 A22 2.15792 0.00061 0.00000 -0.00353 -0.00364 2.15428 A23 2.14095 -0.00281 0.00000 -0.00588 -0.00575 2.13520 A24 1.98429 0.00218 0.00000 0.00936 0.00929 1.99358 A25 1.60217 -0.00004 0.00000 -0.00440 -0.00431 1.59786 A26 1.90421 -0.00328 0.00000 -0.01336 -0.01315 1.89106 A27 1.34977 0.00083 0.00000 0.00534 0.00534 1.35511 A28 1.36818 -0.00252 0.00000 -0.01120 -0.01130 1.35687 A29 1.98321 -0.00431 0.00000 -0.01578 -0.01560 1.96761 A30 2.08353 -0.00164 0.00000 -0.01087 -0.01086 2.07267 A31 2.10638 0.00230 0.00000 0.00914 0.00910 2.11548 A32 2.09310 -0.00077 0.00000 0.00137 0.00121 2.09431 A33 1.67454 -0.00185 0.00000 -0.00711 -0.00716 1.66738 A34 1.46361 0.00594 0.00000 0.01988 0.01979 1.48341 A35 1.61532 0.00094 0.00000 0.00296 0.00299 1.61831 A36 1.84215 0.00270 0.00000 0.00368 0.00377 1.84592 A37 1.88984 -0.00050 0.00000 -0.00070 -0.00062 1.88922 A38 1.57283 -0.00696 0.00000 -0.02573 -0.02564 1.54719 A39 1.23840 0.00618 0.00000 0.02163 0.02132 1.25971 A40 2.10228 0.00077 0.00000 0.00236 0.00227 2.10455 A41 2.10192 0.00169 0.00000 0.01015 0.01014 2.11205 A42 2.07896 -0.00247 0.00000 -0.01254 -0.01244 2.06652 D1 1.64366 -0.00539 0.00000 -0.01850 -0.01847 1.62519 D2 -1.49805 -0.00392 0.00000 -0.01585 -0.01574 -1.51379 D3 -0.32771 0.00031 0.00000 0.00332 0.00316 -0.32455 D4 -0.01164 -0.00253 0.00000 -0.00859 -0.00851 -0.02015 D5 -3.13878 0.00160 0.00000 0.00631 0.00637 -3.13240 D6 -1.39827 -0.00337 0.00000 -0.01517 -0.01499 -1.41326 D7 3.13008 -0.00412 0.00000 -0.01146 -0.01145 3.11863 D8 0.00294 0.00001 0.00000 0.00343 0.00344 0.00638 D9 1.74345 -0.00496 0.00000 -0.01804 -0.01792 1.72553 D10 1.86639 -0.00242 0.00000 -0.00781 -0.00749 1.85890 D11 -1.26075 0.00171 0.00000 0.00708 0.00740 -1.25335 D12 0.47976 -0.00326 0.00000 -0.01439 -0.01396 0.46580 D13 -1.28786 0.00123 0.00000 0.00649 0.00639 -1.28147 D14 0.87666 0.00013 0.00000 -0.00301 -0.00310 0.87356 D15 2.93226 -0.00168 0.00000 -0.00581 -0.00578 2.92647 D16 0.69203 0.00089 0.00000 0.00576 0.00583 0.69785 D17 2.85655 -0.00021 0.00000 -0.00373 -0.00366 2.85289 D18 -1.37104 -0.00202 0.00000 -0.00654 -0.00634 -1.37739 D19 2.91782 0.00244 0.00000 0.00511 0.00523 2.92306 D20 -1.20084 0.00135 0.00000 -0.00439 -0.00425 -1.20510 D21 0.85475 -0.00046 0.00000 -0.00720 -0.00694 0.84782 D22 0.75444 0.00199 0.00000 0.00938 0.00945 0.76389 D23 3.12240 -0.00472 0.00000 -0.01942 -0.01945 3.10295 D24 -0.01642 -0.00397 0.00000 -0.01290 -0.01284 -0.02927 D25 1.21485 -0.00515 0.00000 -0.01735 -0.01756 1.19729 D26 1.67464 -0.00836 0.00000 -0.03283 -0.03273 1.64192 D27 -0.00540 -0.00076 0.00000 -0.00509 -0.00501 -0.01041 D28 3.13897 0.00000 0.00000 0.00143 0.00159 3.14056 D29 -1.91294 -0.00118 0.00000 -0.00302 -0.00313 -1.91607 D30 -1.45315 -0.00439 0.00000 -0.01851 -0.01829 -1.47144 D31 1.61317 0.00236 0.00000 0.00558 0.00554 1.61872 D32 -1.52565 0.00312 0.00000 0.01210 0.01215 -1.51350 D33 -0.29437 0.00194 0.00000 0.00765 0.00743 -0.28695 D34 0.16542 -0.00127 0.00000 -0.00783 -0.00774 0.15768 D35 -1.25156 0.00183 0.00000 -0.00189 -0.00187 -1.25343 D36 2.91174 0.00271 0.00000 0.00700 0.00705 2.91879 D37 0.90909 -0.00084 0.00000 -0.00306 -0.00287 0.90622 D38 -0.01081 -0.00322 0.00000 -0.01429 -0.01427 -0.02508 D39 3.13826 -0.00032 0.00000 -0.00412 -0.00419 3.13407 D40 3.13369 -0.00242 0.00000 -0.00746 -0.00741 3.12629 D41 -0.00042 0.00047 0.00000 0.00271 0.00267 0.00225 D42 -1.81034 -0.00103 0.00000 -0.00239 -0.00240 -1.81274 D43 1.33873 0.00186 0.00000 0.00779 0.00769 1.34641 D44 -0.13579 0.00034 0.00000 0.00430 0.00435 -0.13144 D45 -2.27543 -0.00242 0.00000 -0.00840 -0.00842 -2.28385 D46 -2.15933 -0.00099 0.00000 -0.00127 -0.00125 -2.16058 D47 1.98422 -0.00375 0.00000 -0.01397 -0.01403 1.97019 D48 1.01870 0.00026 0.00000 0.00389 0.00381 1.02251 D49 -3.12986 -0.00176 0.00000 -0.00381 -0.00370 -3.13356 D50 -1.01917 -0.00288 0.00000 -0.01142 -0.01145 -1.03062 D51 3.04099 0.00192 0.00000 0.00950 0.00950 3.05049 D52 -1.10757 -0.00009 0.00000 0.00180 0.00199 -1.10558 D53 1.00312 -0.00122 0.00000 -0.00581 -0.00576 0.99736 D54 -0.33916 0.00121 0.00000 0.00528 0.00520 -0.33397 D55 -1.53828 0.00300 0.00000 0.01042 0.01051 -1.52777 D56 1.58319 -0.00341 0.00000 -0.01034 -0.01021 1.57299 D57 0.59236 -0.00244 0.00000 -0.01520 -0.01485 0.57751 D58 1.78147 -0.00243 0.00000 -0.01148 -0.01112 1.77035 D59 -1.34016 0.00389 0.00000 0.00903 0.00924 -1.33092 D60 -0.34844 0.00078 0.00000 0.00868 0.00845 -0.33998 D61 0.20162 -0.00236 0.00000 -0.00976 -0.00955 0.19206 D62 -1.56716 0.00631 0.00000 0.02169 0.02172 -1.54544 D63 1.56644 0.00503 0.00000 0.01756 0.01759 1.58403 D64 -1.90060 0.00130 0.00000 0.00740 0.00727 -1.89333 D65 -1.35055 -0.00184 0.00000 -0.01103 -0.01073 -1.36129 D66 -3.11933 0.00683 0.00000 0.02041 0.02054 -3.09879 D67 0.01428 0.00555 0.00000 0.01629 0.01640 0.03068 D68 1.22075 -0.00514 0.00000 -0.01361 -0.01383 1.20692 D69 1.77081 -0.00828 0.00000 -0.03204 -0.03184 1.73897 D70 0.00203 0.00038 0.00000 -0.00060 -0.00057 0.00146 D71 3.13563 -0.00090 0.00000 -0.00472 -0.00470 3.13094 Item Value Threshold Converged? Maximum Force 0.037932 0.000450 NO RMS Force 0.006998 0.000300 NO Maximum Displacement 0.095584 0.001800 NO RMS Displacement 0.023291 0.001200 NO Predicted change in Energy=-2.208890D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.649547 1.100028 0.158976 2 1 0 -3.367888 0.288101 0.156629 3 1 0 -1.617040 0.774266 0.125835 4 6 0 -3.030865 2.386240 0.196829 5 1 0 -4.093822 2.631523 0.207158 6 6 0 -2.129617 3.529569 0.191677 7 1 0 -2.622835 4.502827 0.188461 8 6 0 -0.789294 3.467113 0.180440 9 1 0 -0.235162 2.536711 0.196628 10 1 0 -0.167624 4.354828 0.170201 11 6 0 -2.202448 1.897209 -1.994351 12 1 0 -1.685601 0.952228 -1.986451 13 1 0 -3.278055 1.899092 -1.968851 14 6 0 -1.525741 3.064015 -1.988206 15 1 0 -2.052897 4.003396 -1.956523 16 1 0 -0.446814 3.081109 -2.003563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084087 0.000000 3 H 1.083184 1.817353 0.000000 4 C 1.342079 2.125414 2.145320 0.000000 5 H 2.105643 2.453805 3.096848 1.090939 0.000000 6 C 2.484767 3.470109 2.803349 1.455843 2.159822 7 H 3.403031 4.280190 3.862345 2.155574 2.380322 8 C 3.010663 4.093388 2.817724 2.488613 3.408641 9 H 2.809756 3.856399 2.240717 2.799750 3.859840 10 H 4.093139 5.174953 3.863056 3.474795 4.287911 11 C 2.339276 2.928172 2.469594 2.393052 2.993852 12 H 2.356670 2.804273 2.120878 2.938169 3.664899 13 H 2.358214 2.668525 2.900330 2.233514 2.436584 14 C 3.119386 3.962261 3.117764 2.738459 3.406129 15 H 3.641548 4.471915 3.866971 2.865055 3.275504 16 H 3.667872 4.582575 3.350417 3.464374 4.288366 6 7 8 9 10 6 C 0.000000 7 H 1.091102 0.000000 8 C 1.341824 2.105859 0.000000 9 H 2.138867 3.093002 1.083039 0.000000 10 H 2.128598 2.459735 1.083797 1.819563 0.000000 11 C 2.729217 3.425002 3.031719 3.013232 3.855604 12 H 3.403540 4.267951 3.438522 3.062710 4.305007 13 H 2.940280 3.444233 3.643085 3.788806 4.503438 14 C 2.309394 2.830490 2.325483 2.591746 2.858217 15 H 2.201173 2.274911 2.539863 3.176694 2.863689 16 H 2.802146 3.400194 2.244140 2.276402 2.534868 11 12 13 14 15 11 C 0.000000 12 H 1.077118 0.000000 13 H 1.075910 1.852774 0.000000 14 C 1.348853 2.117829 2.104286 0.000000 15 H 2.111828 3.073341 2.435006 1.077652 0.000000 16 H 2.117535 2.463132 3.068272 1.079172 1.852654 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 1.585174 -0.501115 0.529087 2 1 0 2.663116 -0.429780 0.438554 3 1 0 1.210477 -0.271129 1.519035 4 6 0 0.805863 -0.842938 -0.508703 5 1 0 1.260756 -1.038669 -1.480768 6 6 0 -0.645552 -0.949378 -0.469408 7 1 0 -1.113128 -1.203438 -1.421947 8 6 0 -1.413719 -0.753425 0.613188 9 1 0 -1.016011 -0.512650 1.591364 10 1 0 -2.493574 -0.840063 0.581207 11 6 0 0.509867 1.489797 -0.064373 12 1 0 0.941121 1.736723 0.891259 13 1 0 1.165707 1.326131 -0.901434 14 6 0 -0.822362 1.338794 -0.211910 15 1 0 -1.239718 1.053200 -1.163532 16 1 0 -1.494375 1.489257 0.618975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408749 3.8797960 2.6283759 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6545397617 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001273 0.000234 -0.004896 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.434849696 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0036 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 -0.001671366 -0.009227146 0.016776672 2 1 -0.002702789 0.000168997 -0.001528136 3 1 0.000724253 0.002182313 0.007409868 4 6 -0.004983607 0.017104285 0.045068390 5 1 0.001204266 -0.002325449 0.000312602 6 6 -0.021999542 0.002639882 0.046787581 7 1 0.003018499 -0.000568501 0.000703078 8 6 0.009599173 0.004640629 0.016831447 9 1 -0.001270610 -0.002002933 0.003585492 10 1 -0.000991125 0.002564167 -0.000355228 11 6 0.012821621 0.008343593 -0.047166009 12 1 -0.001440331 -0.006006245 -0.009676004 13 1 -0.000379950 -0.005728779 -0.014858196 14 6 -0.000004932 -0.021417039 -0.044302174 15 1 0.004480744 0.004396701 -0.011141059 16 1 0.003595698 0.005235525 -0.008448323 ------------------------------------------------------------------- Cartesian Forces: Max 0.047166009 RMS 0.015443865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030672723 RMS 0.005601856 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02599 0.00386 0.00464 0.00698 0.00957 Eigenvalues --- 0.01030 0.01274 0.01363 0.01485 0.01653 Eigenvalues --- 0.01898 0.01950 0.02328 0.02533 0.02739 Eigenvalues --- 0.03617 0.04323 0.04575 0.04673 0.04848 Eigenvalues --- 0.05335 0.05765 0.06292 0.06539 0.07505 Eigenvalues --- 0.09074 0.09597 0.13803 0.24146 0.29540 Eigenvalues --- 0.31651 0.33033 0.34199 0.34254 0.36565 Eigenvalues --- 0.37244 0.37573 0.37701 0.39412 0.47505 Eigenvalues --- 0.52049 0.54166 Eigenvectors required to have negative eigenvalues: R15 R4 D32 D38 D2 1 -0.40335 -0.30650 0.24522 -0.22326 -0.18984 A21 D26 D8 D25 D28 1 -0.18704 -0.18492 0.18436 -0.17985 0.16777 RFO step: Lambda0=4.328574554D-05 Lambda=-4.43772944D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.02354528 RMS(Int)= 0.00021211 Iteration 2 RMS(Cart)= 0.00016786 RMS(Int)= 0.00012870 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04863 0.00167 0.00000 0.00182 0.00182 2.05045 R2 2.04692 0.00101 0.00000 0.00134 0.00140 2.04832 R3 2.53616 0.00593 0.00000 0.00651 0.00638 2.54254 R4 4.42059 0.02251 0.00000 0.10214 0.10219 4.52278 R5 4.00788 0.01533 0.00000 0.08243 0.08240 4.09028 R6 2.06158 -0.00169 0.00000 -0.00171 -0.00171 2.05987 R7 2.75114 -0.00385 0.00000 -0.00723 -0.00730 2.74384 R8 4.22073 0.02709 0.00000 0.13938 0.13950 4.36023 R9 2.06188 -0.00187 0.00000 -0.00151 -0.00151 2.06038 R10 2.53568 0.00391 0.00000 0.00487 0.00464 2.54032 R11 4.36412 0.03067 0.00000 0.15217 0.15232 4.51644 R12 4.15961 0.01986 0.00000 0.11336 0.11343 4.27304 R13 2.04665 0.00112 0.00000 0.00115 0.00115 2.04780 R14 2.04808 0.00154 0.00000 0.00156 0.00156 2.04964 R15 4.39453 0.02380 0.00000 0.10317 0.10324 4.49777 R16 2.03546 0.00356 0.00000 0.00493 0.00489 2.04035 R17 2.03318 0.00270 0.00000 0.00426 0.00397 2.03714 R18 2.54896 -0.00169 0.00000 -0.00354 -0.00347 2.54549 R19 2.03647 0.00220 0.00000 0.00399 0.00379 2.04026 R20 2.03934 0.00380 0.00000 0.00515 0.00515 2.04448 A1 1.98921 0.00142 0.00000 0.00651 0.00632 1.99553 A2 2.12888 -0.00248 0.00000 -0.00677 -0.00678 2.12210 A3 1.96046 -0.00263 0.00000 -0.01326 -0.01296 1.94750 A4 2.16509 0.00106 0.00000 0.00026 0.00047 2.16555 A5 1.46273 -0.00397 0.00000 -0.01906 -0.01917 1.44356 A6 1.32191 0.00547 0.00000 0.03070 0.03065 1.35255 A7 1.54522 0.00471 0.00000 0.02120 0.02129 1.56650 A8 2.08585 -0.00090 0.00000 -0.00727 -0.00722 2.07863 A9 2.18543 -0.00122 0.00000 0.00062 0.00049 2.18592 A10 1.36440 -0.00348 0.00000 -0.01981 -0.01989 1.34451 A11 2.01157 0.00204 0.00000 0.00626 0.00623 2.01779 A12 1.52116 0.00228 0.00000 0.01441 0.01427 1.53543 A13 1.80942 -0.00151 0.00000 -0.00856 -0.00839 1.80104 A14 2.00500 0.00086 0.00000 0.00527 0.00528 2.01028 A15 2.19178 -0.00011 0.00000 0.00141 0.00129 2.19307 A16 1.57769 0.00063 0.00000 0.00142 0.00140 1.57910 A17 1.76612 0.00019 0.00000 -0.00121 -0.00120 1.76492 A18 2.08636 -0.00075 0.00000 -0.00678 -0.00673 2.07963 A19 1.87050 -0.00019 0.00000 -0.00133 -0.00118 1.86933 A20 1.39069 0.00242 0.00000 0.01383 0.01365 1.40434 A21 1.53782 -0.00300 0.00000 -0.02162 -0.02155 1.51627 A22 2.15428 0.00022 0.00000 -0.00339 -0.00351 2.15077 A23 2.13520 -0.00194 0.00000 -0.00486 -0.00472 2.13048 A24 1.99358 0.00169 0.00000 0.00806 0.00797 2.00156 A25 1.59786 -0.00017 0.00000 -0.00534 -0.00528 1.59258 A26 1.89106 -0.00256 0.00000 -0.01413 -0.01393 1.87713 A27 1.35511 0.00087 0.00000 0.01025 0.01027 1.36538 A28 1.35687 -0.00217 0.00000 -0.01058 -0.01067 1.34621 A29 1.96761 -0.00336 0.00000 -0.01501 -0.01489 1.95272 A30 2.07267 -0.00147 0.00000 -0.00925 -0.00921 2.06346 A31 2.11548 0.00176 0.00000 0.00755 0.00757 2.12305 A32 2.09431 -0.00046 0.00000 0.00121 0.00107 2.09538 A33 1.66738 -0.00157 0.00000 -0.01217 -0.01221 1.65517 A34 1.48341 0.00461 0.00000 0.01872 0.01861 1.50201 A35 1.61831 0.00078 0.00000 0.00294 0.00299 1.62130 A36 1.84592 0.00190 0.00000 0.00813 0.00818 1.85410 A37 1.88922 -0.00028 0.00000 -0.00022 -0.00016 1.88906 A38 1.54719 -0.00548 0.00000 -0.02351 -0.02346 1.52373 A39 1.25971 0.00478 0.00000 0.02460 0.02434 1.28405 A40 2.10455 0.00053 0.00000 0.00187 0.00180 2.10634 A41 2.11205 0.00146 0.00000 0.00863 0.00858 2.12064 A42 2.06652 -0.00200 0.00000 -0.01047 -0.01036 2.05617 D1 1.62519 -0.00419 0.00000 -0.01955 -0.01952 1.60567 D2 -1.51379 -0.00312 0.00000 -0.02122 -0.02116 -1.53495 D3 -0.32455 0.00033 0.00000 0.00289 0.00275 -0.32180 D4 -0.02015 -0.00190 0.00000 -0.00864 -0.00857 -0.02872 D5 -3.13240 0.00133 0.00000 0.00814 0.00818 -3.12422 D6 -1.41326 -0.00277 0.00000 -0.01596 -0.01578 -1.42904 D7 3.11863 -0.00305 0.00000 -0.00681 -0.00679 3.11184 D8 0.00638 0.00018 0.00000 0.00996 0.00996 0.01633 D9 1.72553 -0.00391 0.00000 -0.01413 -0.01400 1.71152 D10 1.85890 -0.00170 0.00000 -0.00621 -0.00587 1.85303 D11 -1.25335 0.00153 0.00000 0.01057 0.01087 -1.24248 D12 0.46580 -0.00256 0.00000 -0.01353 -0.01309 0.45271 D13 -1.28147 0.00106 0.00000 0.00796 0.00785 -1.27363 D14 0.87356 -0.00003 0.00000 -0.00209 -0.00218 0.87138 D15 2.92647 -0.00122 0.00000 -0.00419 -0.00416 2.92231 D16 0.69785 0.00085 0.00000 0.00659 0.00664 0.70450 D17 2.85289 -0.00024 0.00000 -0.00346 -0.00339 2.84950 D18 -1.37739 -0.00143 0.00000 -0.00556 -0.00537 -1.38276 D19 2.92306 0.00179 0.00000 0.00438 0.00448 2.92753 D20 -1.20510 0.00069 0.00000 -0.00567 -0.00555 -1.21064 D21 0.84782 -0.00050 0.00000 -0.00777 -0.00753 0.84028 D22 0.76389 0.00170 0.00000 0.00848 0.00857 0.77246 D23 3.10295 -0.00383 0.00000 -0.02261 -0.02262 3.08033 D24 -0.02927 -0.00308 0.00000 -0.01050 -0.01044 -0.03970 D25 1.19729 -0.00408 0.00000 -0.02272 -0.02291 1.17438 D26 1.64192 -0.00674 0.00000 -0.03823 -0.03808 1.60384 D27 -0.01041 -0.00068 0.00000 -0.00627 -0.00620 -0.01660 D28 3.14056 0.00008 0.00000 0.00585 0.00599 -3.13664 D29 -1.91607 -0.00093 0.00000 -0.00638 -0.00648 -1.92255 D30 -1.47144 -0.00359 0.00000 -0.02189 -0.02166 -1.49310 D31 1.61872 0.00173 0.00000 0.00768 0.00762 1.62634 D32 -1.51350 0.00249 0.00000 0.01979 0.01981 -1.49370 D33 -0.28695 0.00149 0.00000 0.00757 0.00734 -0.27961 D34 0.15768 -0.00118 0.00000 -0.00794 -0.00784 0.14984 D35 -1.25343 0.00106 0.00000 -0.00080 -0.00084 -1.25427 D36 2.91879 0.00198 0.00000 0.00705 0.00709 2.92588 D37 0.90622 -0.00059 0.00000 -0.00243 -0.00225 0.90398 D38 -0.02508 -0.00267 0.00000 -0.02094 -0.02090 -0.04598 D39 3.13407 -0.00042 0.00000 -0.00735 -0.00739 3.12668 D40 3.12629 -0.00189 0.00000 -0.00837 -0.00833 3.11795 D41 0.00225 0.00036 0.00000 0.00522 0.00517 0.00743 D42 -1.81274 -0.00072 0.00000 -0.00394 -0.00397 -1.81671 D43 1.34641 0.00153 0.00000 0.00965 0.00954 1.35595 D44 -0.13144 0.00047 0.00000 0.00445 0.00451 -0.12693 D45 -2.28385 -0.00184 0.00000 -0.00781 -0.00785 -2.29170 D46 -2.16058 -0.00063 0.00000 -0.00141 -0.00138 -2.16196 D47 1.97019 -0.00293 0.00000 -0.01368 -0.01374 1.95645 D48 1.02251 0.00033 0.00000 0.00366 0.00362 1.02613 D49 -3.13356 -0.00120 0.00000 -0.00316 -0.00307 -3.13663 D50 -1.03062 -0.00226 0.00000 -0.01062 -0.01066 -1.04128 D51 3.05049 0.00157 0.00000 0.00752 0.00755 3.05804 D52 -1.10558 0.00004 0.00000 0.00069 0.00086 -1.10472 D53 0.99736 -0.00101 0.00000 -0.00677 -0.00673 0.99063 D54 -0.33397 0.00101 0.00000 0.00531 0.00522 -0.32874 D55 -1.52777 0.00241 0.00000 0.00716 0.00729 -1.52049 D56 1.57299 -0.00247 0.00000 -0.00660 -0.00647 1.56651 D57 0.57751 -0.00219 0.00000 -0.01442 -0.01415 0.56336 D58 1.77035 -0.00192 0.00000 -0.00482 -0.00457 1.76578 D59 -1.33092 0.00284 0.00000 0.00862 0.00881 -1.32211 D60 -0.33998 0.00088 0.00000 0.00860 0.00843 -0.33156 D61 0.19206 -0.00179 0.00000 -0.00844 -0.00828 0.18379 D62 -1.54544 0.00496 0.00000 0.02004 0.02010 -1.52535 D63 1.58403 0.00407 0.00000 0.02263 0.02268 1.60670 D64 -1.89333 0.00110 0.00000 0.00181 0.00168 -1.89166 D65 -1.36129 -0.00157 0.00000 -0.01524 -0.01503 -1.37631 D66 -3.09879 0.00517 0.00000 0.01324 0.01335 -3.08545 D67 0.03068 0.00429 0.00000 0.01583 0.01592 0.04660 D68 1.20692 -0.00387 0.00000 -0.01237 -0.01256 1.19436 D69 1.73897 -0.00653 0.00000 -0.02941 -0.02927 1.70970 D70 0.00146 0.00021 0.00000 -0.00093 -0.00090 0.00057 D71 3.13094 -0.00068 0.00000 0.00166 0.00168 3.13262 Item Value Threshold Converged? Maximum Force 0.030673 0.000450 NO RMS Force 0.005602 0.000300 NO Maximum Displacement 0.096122 0.001800 NO RMS Displacement 0.023570 0.001200 NO Predicted change in Energy=-1.775192D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.654252 1.104423 0.174214 2 1 0 -3.378810 0.296760 0.168312 3 1 0 -1.621620 0.778462 0.126188 4 6 0 -3.035912 2.393156 0.235525 5 1 0 -4.099601 2.630716 0.252965 6 6 0 -2.138029 3.534201 0.227486 7 1 0 -2.626573 4.508916 0.223423 8 6 0 -0.795329 3.474537 0.201257 9 1 0 -0.241706 2.543281 0.224821 10 1 0 -0.179498 4.367185 0.182922 11 6 0 -2.191096 1.887897 -2.039335 12 1 0 -1.682096 0.935726 -2.031729 13 1 0 -3.268534 1.890375 -2.004315 14 6 0 -1.513045 3.051759 -2.028338 15 1 0 -2.037407 3.994493 -1.984079 16 1 0 -0.431745 3.076367 -2.054429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085052 0.000000 3 H 1.083922 1.822506 0.000000 4 C 1.345457 2.125316 2.149281 0.000000 5 H 2.103522 2.444188 3.096338 1.090034 0.000000 6 C 2.484581 3.467573 2.805536 1.451979 2.159792 7 H 3.404961 4.279154 3.864670 2.155029 2.387116 8 C 3.012269 4.095574 2.820853 2.488126 3.410708 9 H 2.809493 3.858946 2.242426 2.798256 3.858988 10 H 4.095131 5.177274 3.868056 3.472558 4.288058 11 C 2.393355 2.969189 2.498927 2.478707 3.073892 12 H 2.416554 2.850841 2.164485 3.016183 3.733249 13 H 2.396050 2.696679 2.913369 2.307333 2.516762 14 C 3.153681 3.987025 3.133950 2.806770 3.474463 15 H 3.659403 4.483902 3.868974 2.913406 3.334201 16 H 3.714156 4.620820 3.383970 3.534452 4.356127 6 7 8 9 10 6 C 0.000000 7 H 1.090304 0.000000 8 C 1.344281 2.103304 0.000000 9 H 2.139618 3.090520 1.083647 0.000000 10 H 2.128777 2.451510 1.084621 1.825445 0.000000 11 C 2.802072 3.489908 3.079910 3.058766 3.889963 12 H 3.473326 4.329600 3.495446 3.122655 4.351710 13 H 2.993516 3.497383 3.672991 3.815366 4.523354 14 C 2.389999 2.904080 2.380116 2.636584 2.897993 15 H 2.261197 2.341968 2.566867 3.195277 2.878648 16 H 2.885853 3.472474 2.319235 2.348462 2.595299 11 12 13 14 15 11 C 0.000000 12 H 1.079707 0.000000 13 H 1.078010 1.851727 0.000000 14 C 1.347014 2.122777 2.105025 0.000000 15 H 2.112917 3.079703 2.437908 1.079659 0.000000 16 H 2.123206 2.479160 3.075136 1.081895 1.850961 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 1.594676 -0.480982 0.530561 2 1 0 2.671272 -0.388410 0.432026 3 1 0 1.213592 -0.236233 1.515325 4 6 0 0.823241 -0.868331 -0.501477 5 1 0 1.289671 -1.068019 -1.466227 6 6 0 -0.622390 -0.998746 -0.464265 7 1 0 -1.088491 -1.267503 -1.412570 8 6 0 -1.400045 -0.794973 0.613149 9 1 0 -1.005950 -0.546556 1.591549 10 1 0 -2.479161 -0.896000 0.571850 11 6 0 0.477731 1.548262 -0.071723 12 1 0 0.913973 1.811193 0.880290 13 1 0 1.138753 1.381117 -0.906719 14 6 0 -0.849360 1.367367 -0.215092 15 1 0 -1.263669 1.054389 -1.161694 16 1 0 -1.533115 1.520438 0.609253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1354585 3.8813039 2.5465408 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5385799571 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.003032 0.000357 -0.009306 Ang= 1.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.452913586 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0041 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 -0.002904654 -0.006412957 0.013332066 2 1 -0.001753771 0.000258795 -0.001155378 3 1 0.000214377 0.002184414 0.006575672 4 6 -0.003073364 0.010503698 0.035637792 5 1 0.000706195 -0.001553801 0.000723703 6 6 -0.015814009 0.003022639 0.038332703 7 1 0.002147611 -0.000173437 0.000478936 8 6 0.006784926 0.004234766 0.013894772 9 1 -0.001029334 -0.001313148 0.002612246 10 1 -0.000862229 0.001663112 -0.000329001 11 6 0.009794729 0.006523735 -0.036483653 12 1 -0.001356353 -0.004226725 -0.008756787 13 1 0.000158759 -0.005090339 -0.012578494 14 6 0.001055130 -0.016735092 -0.035804078 15 1 0.003961926 0.003055097 -0.009988370 16 1 0.001970061 0.004059243 -0.006492130 ------------------------------------------------------------------- Cartesian Forces: Max 0.038332703 RMS 0.012228175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024611525 RMS 0.004475479 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02656 0.00385 0.00464 0.00697 0.00954 Eigenvalues --- 0.01031 0.01271 0.01364 0.01484 0.01651 Eigenvalues --- 0.01897 0.01945 0.02316 0.02531 0.02735 Eigenvalues --- 0.03578 0.03996 0.04354 0.04632 0.04776 Eigenvalues --- 0.05290 0.05759 0.06275 0.06525 0.07499 Eigenvalues --- 0.09038 0.09590 0.13776 0.24098 0.29498 Eigenvalues --- 0.31614 0.32990 0.34198 0.34254 0.36560 Eigenvalues --- 0.37244 0.37573 0.37701 0.39411 0.47453 Eigenvalues --- 0.51994 0.54132 Eigenvectors required to have negative eigenvalues: R15 R4 D32 D38 D2 1 0.41850 0.32010 -0.24232 0.22118 0.18800 A21 D8 D26 D25 D28 1 0.18495 -0.18322 0.17943 0.17593 -0.16848 RFO step: Lambda0=3.847482195D-04 Lambda=-3.53138364D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.02423514 RMS(Int)= 0.00023873 Iteration 2 RMS(Cart)= 0.00020204 RMS(Int)= 0.00012473 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05045 0.00098 0.00000 0.00118 0.00118 2.05163 R2 2.04832 0.00054 0.00000 0.00072 0.00078 2.04909 R3 2.54254 0.00334 0.00000 0.00609 0.00607 2.54862 R4 4.52278 0.01814 0.00000 0.08670 0.08669 4.60948 R5 4.09028 0.01267 0.00000 0.08320 0.08316 4.17344 R6 2.05987 -0.00102 0.00000 -0.00106 -0.00106 2.05881 R7 2.74384 -0.00163 0.00000 -0.00756 -0.00758 2.73626 R8 4.36023 0.02191 0.00000 0.14543 0.14559 4.50581 R9 2.06038 -0.00112 0.00000 -0.00083 -0.00083 2.05954 R10 2.54032 0.00228 0.00000 0.00501 0.00492 2.54524 R11 4.51644 0.02461 0.00000 0.15612 0.15624 4.67268 R12 4.27304 0.01654 0.00000 0.11959 0.11971 4.39275 R13 2.04780 0.00066 0.00000 0.00065 0.00065 2.04844 R14 2.04964 0.00089 0.00000 0.00092 0.00092 2.05056 R15 4.49777 0.01918 0.00000 0.08367 0.08364 4.58140 R16 2.04035 0.00218 0.00000 0.00307 0.00304 2.04339 R17 2.03714 0.00175 0.00000 0.00290 0.00257 2.03972 R18 2.54549 -0.00106 0.00000 -0.00072 -0.00071 2.54478 R19 2.04026 0.00138 0.00000 0.00263 0.00239 2.04265 R20 2.04448 0.00222 0.00000 0.00356 0.00356 2.04805 A1 1.99553 0.00109 0.00000 0.00486 0.00464 2.00017 A2 2.12210 -0.00171 0.00000 -0.00598 -0.00598 2.11612 A3 1.94750 -0.00195 0.00000 -0.01444 -0.01419 1.93331 A4 2.16555 0.00062 0.00000 0.00113 0.00132 2.16687 A5 1.44356 -0.00329 0.00000 -0.01906 -0.01920 1.42435 A6 1.35255 0.00438 0.00000 0.03734 0.03737 1.38993 A7 1.56650 0.00382 0.00000 0.02122 0.02130 1.58780 A8 2.07863 -0.00076 0.00000 -0.00588 -0.00580 2.07284 A9 2.18592 -0.00072 0.00000 -0.00069 -0.00091 2.18501 A10 1.34451 -0.00268 0.00000 -0.02701 -0.02706 1.31745 A11 2.01779 0.00139 0.00000 0.00583 0.00580 2.02359 A12 1.53543 0.00190 0.00000 0.01865 0.01846 1.55389 A13 1.80104 -0.00132 0.00000 -0.00783 -0.00766 1.79337 A14 2.01028 0.00070 0.00000 0.00552 0.00552 2.01581 A15 2.19307 -0.00001 0.00000 -0.00042 -0.00064 2.19243 A16 1.57910 0.00035 0.00000 0.00121 0.00117 1.58027 A17 1.76492 -0.00001 0.00000 -0.00202 -0.00203 1.76289 A18 2.07963 -0.00070 0.00000 -0.00547 -0.00541 2.07422 A19 1.86933 -0.00013 0.00000 0.00225 0.00238 1.87170 A20 1.40434 0.00198 0.00000 0.01747 0.01727 1.42161 A21 1.51627 -0.00237 0.00000 -0.03024 -0.03016 1.48612 A22 2.15077 -0.00004 0.00000 -0.00296 -0.00312 2.14765 A23 2.13048 -0.00127 0.00000 -0.00403 -0.00389 2.12659 A24 2.00156 0.00126 0.00000 0.00653 0.00640 2.00796 A25 1.59258 -0.00030 0.00000 -0.00728 -0.00728 1.58529 A26 1.87713 -0.00195 0.00000 -0.01551 -0.01533 1.86180 A27 1.36538 0.00088 0.00000 0.01764 0.01770 1.38308 A28 1.34621 -0.00182 0.00000 -0.00967 -0.00976 1.33645 A29 1.95272 -0.00256 0.00000 -0.01445 -0.01441 1.93831 A30 2.06346 -0.00126 0.00000 -0.00676 -0.00671 2.05675 A31 2.12305 0.00131 0.00000 0.00578 0.00585 2.12890 A32 2.09538 -0.00022 0.00000 0.00079 0.00067 2.09605 A33 1.65517 -0.00137 0.00000 -0.02001 -0.02004 1.63513 A34 1.50201 0.00350 0.00000 0.01741 0.01726 1.51927 A35 1.62130 0.00068 0.00000 0.00292 0.00299 1.62429 A36 1.85410 0.00129 0.00000 0.01522 0.01519 1.86928 A37 1.88906 -0.00010 0.00000 0.00038 0.00041 1.88947 A38 1.52373 -0.00426 0.00000 -0.02126 -0.02129 1.50244 A39 1.28405 0.00367 0.00000 0.02991 0.02973 1.31379 A40 2.10634 0.00038 0.00000 0.00117 0.00110 2.10745 A41 2.12064 0.00119 0.00000 0.00660 0.00648 2.12712 A42 2.05617 -0.00157 0.00000 -0.00767 -0.00755 2.04861 D1 1.60567 -0.00323 0.00000 -0.02196 -0.02192 1.58375 D2 -1.53495 -0.00247 0.00000 -0.03023 -0.03021 -1.56516 D3 -0.32180 0.00031 0.00000 0.00203 0.00194 -0.31987 D4 -0.02872 -0.00137 0.00000 -0.00919 -0.00912 -0.03784 D5 -3.12422 0.00109 0.00000 0.01099 0.01098 -3.11325 D6 -1.42904 -0.00226 0.00000 -0.01702 -0.01683 -1.44587 D7 3.11184 -0.00218 0.00000 -0.00035 -0.00030 3.11154 D8 0.01633 0.00029 0.00000 0.01983 0.01980 0.03613 D9 1.71152 -0.00307 0.00000 -0.00817 -0.00801 1.70351 D10 1.85303 -0.00108 0.00000 -0.00449 -0.00412 1.84891 D11 -1.24248 0.00138 0.00000 0.01569 0.01598 -1.22650 D12 0.45271 -0.00197 0.00000 -0.01231 -0.01183 0.44088 D13 -1.27363 0.00091 0.00000 0.01018 0.01006 -1.26356 D14 0.87138 -0.00011 0.00000 -0.00060 -0.00069 0.87069 D15 2.92231 -0.00083 0.00000 -0.00227 -0.00227 2.92004 D16 0.70450 0.00079 0.00000 0.00780 0.00784 0.71234 D17 2.84950 -0.00024 0.00000 -0.00298 -0.00292 2.84659 D18 -1.38276 -0.00095 0.00000 -0.00466 -0.00449 -1.38725 D19 2.92753 0.00125 0.00000 0.00386 0.00393 2.93146 D20 -1.21064 0.00022 0.00000 -0.00692 -0.00683 -1.21748 D21 0.84028 -0.00050 0.00000 -0.00859 -0.00841 0.83188 D22 0.77246 0.00143 0.00000 0.00727 0.00740 0.77985 D23 3.08033 -0.00306 0.00000 -0.02716 -0.02713 3.05320 D24 -0.03970 -0.00237 0.00000 -0.00702 -0.00696 -0.04667 D25 1.17438 -0.00321 0.00000 -0.03123 -0.03136 1.14303 D26 1.60384 -0.00536 0.00000 -0.04658 -0.04636 1.55747 D27 -0.01660 -0.00062 0.00000 -0.00734 -0.00727 -0.02388 D28 -3.13664 0.00007 0.00000 0.01280 0.01290 -3.12374 D29 -1.92255 -0.00077 0.00000 -0.01141 -0.01149 -1.93405 D30 -1.49310 -0.00292 0.00000 -0.02676 -0.02650 -1.51960 D31 1.62634 0.00127 0.00000 0.01163 0.01154 1.63788 D32 -1.49370 0.00195 0.00000 0.03176 0.03171 -1.46199 D33 -0.27961 0.00111 0.00000 0.00755 0.00732 -0.27229 D34 0.14984 -0.00104 0.00000 -0.00780 -0.00769 0.14215 D35 -1.25427 0.00050 0.00000 0.00149 0.00138 -1.25289 D36 2.92588 0.00137 0.00000 0.00822 0.00826 2.93414 D37 0.90398 -0.00042 0.00000 -0.00175 -0.00157 0.90241 D38 -0.04598 -0.00216 0.00000 -0.03082 -0.03073 -0.07671 D39 3.12668 -0.00047 0.00000 -0.01181 -0.01179 3.11490 D40 3.11795 -0.00147 0.00000 -0.01007 -0.01007 3.10788 D41 0.00743 0.00022 0.00000 0.00893 0.00887 0.01630 D42 -1.81671 -0.00044 0.00000 -0.00649 -0.00658 -1.82329 D43 1.35595 0.00126 0.00000 0.01251 0.01236 1.36831 D44 -0.12693 0.00051 0.00000 0.00438 0.00444 -0.12249 D45 -2.29170 -0.00136 0.00000 -0.00774 -0.00781 -2.29951 D46 -2.16196 -0.00033 0.00000 -0.00226 -0.00221 -2.16418 D47 1.95645 -0.00220 0.00000 -0.01438 -0.01446 1.94199 D48 1.02613 0.00037 0.00000 0.00351 0.00353 1.02966 D49 -3.13663 -0.00076 0.00000 -0.00279 -0.00272 -3.13934 D50 -1.04128 -0.00170 0.00000 -0.00988 -0.00993 -1.05121 D51 3.05804 0.00126 0.00000 0.00500 0.00509 3.06313 D52 -1.10472 0.00012 0.00000 -0.00131 -0.00115 -1.10587 D53 0.99063 -0.00082 0.00000 -0.00839 -0.00837 0.98226 D54 -0.32874 0.00083 0.00000 0.00510 0.00498 -0.32376 D55 -1.52049 0.00191 0.00000 0.00225 0.00240 -1.51808 D56 1.56651 -0.00169 0.00000 -0.00172 -0.00160 1.56492 D57 0.56336 -0.00194 0.00000 -0.01344 -0.01331 0.55004 D58 1.76578 -0.00150 0.00000 0.00475 0.00487 1.77065 D59 -1.32211 0.00199 0.00000 0.00848 0.00861 -1.31350 D60 -0.33156 0.00091 0.00000 0.00846 0.00837 -0.32318 D61 0.18379 -0.00135 0.00000 -0.00690 -0.00681 0.17698 D62 -1.52535 0.00382 0.00000 0.01862 0.01872 -1.50663 D63 1.60670 0.00328 0.00000 0.03073 0.03080 1.63751 D64 -1.89166 0.00088 0.00000 -0.00684 -0.00694 -1.89860 D65 -1.37631 -0.00138 0.00000 -0.02220 -0.02213 -1.39844 D66 -3.08545 0.00378 0.00000 0.00332 0.00340 -3.08204 D67 0.04660 0.00324 0.00000 0.01543 0.01549 0.06209 D68 1.19436 -0.00282 0.00000 -0.01110 -0.01125 1.18311 D69 1.70970 -0.00508 0.00000 -0.02646 -0.02643 1.68327 D70 0.00057 0.00009 0.00000 -0.00094 -0.00090 -0.00033 D71 3.13262 -0.00045 0.00000 0.01117 0.01118 -3.13939 Item Value Threshold Converged? Maximum Force 0.024612 0.000450 NO RMS Force 0.004475 0.000300 NO Maximum Displacement 0.097699 0.001800 NO RMS Displacement 0.024274 0.001200 NO Predicted change in Energy=-1.414416D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.659920 1.111676 0.185548 2 1 0 -3.388853 0.307193 0.173232 3 1 0 -1.627339 0.786178 0.125500 4 6 0 -3.043054 2.401481 0.277850 5 1 0 -4.107627 2.631531 0.304665 6 6 0 -2.148917 3.540352 0.268097 7 1 0 -2.632951 4.516827 0.265155 8 6 0 -0.804295 3.481499 0.216898 9 1 0 -0.251761 2.549382 0.246828 10 1 0 -0.192699 4.377364 0.188009 11 6 0 -2.176926 1.876081 -2.079899 12 1 0 -1.674304 0.918681 -2.078513 13 1 0 -3.255514 1.879263 -2.038913 14 6 0 -1.497144 3.038438 -2.063727 15 1 0 -2.019340 3.983341 -2.010163 16 1 0 -0.414607 3.068967 -2.105679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085675 0.000000 3 H 1.084333 1.826099 0.000000 4 C 1.348669 2.125221 2.153291 0.000000 5 H 2.102381 2.436485 3.096652 1.089475 0.000000 6 C 2.483225 3.464067 2.806752 1.447965 2.159591 7 H 3.406188 4.277951 3.866329 2.154770 2.393861 8 C 3.010047 4.093662 2.819665 2.486402 3.412059 9 H 2.805349 3.856705 2.239603 2.795381 3.857174 10 H 4.092909 5.175125 3.867650 3.469397 4.288147 11 C 2.439230 3.001128 2.520658 2.566165 3.159818 12 H 2.476824 2.895505 2.208492 3.102357 3.812408 13 H 2.427374 2.717125 2.920697 2.384374 2.604680 14 C 3.181775 4.005277 3.143619 2.877244 3.548164 15 H 3.671233 4.489638 3.864786 2.963997 3.398052 16 H 3.757943 4.654780 3.414675 3.610469 4.431648 6 7 8 9 10 6 C 0.000000 7 H 1.089862 0.000000 8 C 1.346883 2.101955 0.000000 9 H 2.140486 3.088890 1.083989 0.000000 10 H 2.129271 2.445451 1.085108 1.829882 0.000000 11 C 2.878136 3.561008 3.120378 3.094068 3.916246 12 H 3.550352 4.399823 3.548784 3.176480 4.392581 13 H 3.050585 3.557114 3.696528 3.833563 4.536577 14 C 2.472676 2.983183 2.424375 2.669985 2.926536 15 H 2.324543 2.416237 2.586113 3.205400 2.885106 16 H 2.977390 3.555025 2.390900 2.414701 2.649934 11 12 13 14 15 11 C 0.000000 12 H 1.081316 0.000000 13 H 1.079371 1.850543 0.000000 14 C 1.346641 2.127199 2.106221 0.000000 15 H 2.114295 3.084779 2.440512 1.080925 0.000000 16 H 2.128242 2.492250 3.080683 1.083780 1.849425 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 1.612477 -0.412998 0.532377 2 1 0 2.683463 -0.269443 0.427161 3 1 0 1.217190 -0.161223 1.510198 4 6 0 0.865170 -0.877433 -0.489748 5 1 0 1.349349 -1.075901 -1.445331 6 6 0 -0.569615 -1.069180 -0.454692 7 1 0 -1.025707 -1.371477 -1.397240 8 6 0 -1.362760 -0.862088 0.614012 9 1 0 -0.979515 -0.589954 1.590792 10 1 0 -2.437656 -1.002291 0.564988 11 6 0 0.403396 1.613954 -0.083603 12 1 0 0.833027 1.914760 0.862008 13 1 0 1.073645 1.459357 -0.915412 14 6 0 -0.913349 1.368479 -0.222762 15 1 0 -1.313466 1.016105 -1.163048 16 1 0 -1.612241 1.515662 0.592385 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9715890 3.8695352 2.4709088 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6232931719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 0.005467 0.000684 -0.022032 Ang= 2.60 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.467293927 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0045 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 -0.003959866 -0.004130755 0.010801173 2 1 -0.001071069 0.000227355 -0.000880501 3 1 -0.000126017 0.002221082 0.005773313 4 6 -0.001853712 0.005153969 0.027675032 5 1 0.000426617 -0.000985260 0.001108719 6 6 -0.010596202 0.003580709 0.030794008 7 1 0.001484982 0.000003283 0.000469398 8 6 0.004296829 0.003931826 0.011801241 9 1 -0.000766835 -0.000813689 0.001749618 10 1 -0.000684525 0.001042414 -0.000294051 11 6 0.007683362 0.005680793 -0.027608534 12 1 -0.001082451 -0.003067568 -0.007991784 13 1 0.000365584 -0.004544647 -0.010680596 14 6 0.001554099 -0.013510134 -0.028892638 15 1 0.003427503 0.002148423 -0.008935103 16 1 0.000901702 0.003062200 -0.004889295 ------------------------------------------------------------------- Cartesian Forces: Max 0.030794008 RMS 0.009634748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019547959 RMS 0.003568140 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02725 0.00384 0.00464 0.00694 0.00948 Eigenvalues --- 0.01031 0.01261 0.01369 0.01484 0.01646 Eigenvalues --- 0.01896 0.01932 0.02281 0.02526 0.02725 Eigenvalues --- 0.03263 0.03696 0.04338 0.04626 0.04764 Eigenvalues --- 0.05277 0.05753 0.06265 0.06520 0.07491 Eigenvalues --- 0.09006 0.09578 0.13739 0.24006 0.29439 Eigenvalues --- 0.31559 0.32926 0.34196 0.34253 0.36556 Eigenvalues --- 0.37243 0.37572 0.37701 0.39410 0.47356 Eigenvalues --- 0.51902 0.54084 Eigenvectors required to have negative eigenvalues: R15 R4 D32 D38 D2 1 -0.44778 -0.34706 0.23462 -0.21522 -0.18244 D8 A21 D25 D26 D28 1 0.17891 -0.17888 -0.16782 -0.16765 0.16763 RFO step: Lambda0=1.553158278D-03 Lambda=-2.78800635D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.02597304 RMS(Int)= 0.00033350 Iteration 2 RMS(Cart)= 0.00028576 RMS(Int)= 0.00016776 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05163 0.00056 0.00000 0.00084 0.00084 2.05247 R2 2.04909 0.00022 0.00000 0.00016 0.00019 2.04929 R3 2.54862 0.00128 0.00000 0.00726 0.00747 2.55609 R4 4.60948 0.01463 0.00000 0.05782 0.05772 4.66720 R5 4.17344 0.01045 0.00000 0.07942 0.07935 4.25279 R6 2.05881 -0.00060 0.00000 -0.00075 -0.00075 2.05806 R7 2.73626 0.00032 0.00000 -0.01042 -0.01033 2.72592 R8 4.50581 0.01760 0.00000 0.15135 0.15158 4.65739 R9 2.05954 -0.00066 0.00000 -0.00049 -0.00049 2.05905 R10 2.54524 0.00089 0.00000 0.00643 0.00660 2.55184 R11 4.67268 0.01955 0.00000 0.15917 0.15925 4.83193 R12 4.39275 0.01373 0.00000 0.12386 0.12410 4.51685 R13 2.04844 0.00036 0.00000 0.00020 0.00020 2.04865 R14 2.05056 0.00048 0.00000 0.00056 0.00056 2.05111 R15 4.58140 0.01547 0.00000 0.04773 0.04748 4.62888 R16 2.04339 0.00134 0.00000 0.00144 0.00143 2.04482 R17 2.03972 0.00118 0.00000 0.00161 0.00116 2.04088 R18 2.54478 -0.00093 0.00000 0.00271 0.00261 2.54740 R19 2.04265 0.00090 0.00000 0.00144 0.00111 2.04377 R20 2.04805 0.00118 0.00000 0.00247 0.00247 2.05052 A1 2.00017 0.00086 0.00000 0.00259 0.00231 2.00248 A2 2.11612 -0.00108 0.00000 -0.00578 -0.00573 2.11039 A3 1.93331 -0.00139 0.00000 -0.01727 -0.01713 1.91618 A4 2.16687 0.00023 0.00000 0.00307 0.00315 2.17002 A5 1.42435 -0.00276 0.00000 -0.01908 -0.01932 1.40504 A6 1.38993 0.00347 0.00000 0.04864 0.04885 1.43877 A7 1.58780 0.00315 0.00000 0.02099 0.02109 1.60889 A8 2.07284 -0.00064 0.00000 -0.00443 -0.00428 2.06855 A9 2.18501 -0.00035 0.00000 -0.00367 -0.00406 2.18096 A10 1.31745 -0.00199 0.00000 -0.03885 -0.03887 1.27858 A11 2.02359 0.00088 0.00000 0.00668 0.00663 2.03022 A12 1.55389 0.00159 0.00000 0.02434 0.02407 1.57796 A13 1.79337 -0.00118 0.00000 -0.00663 -0.00651 1.78686 A14 2.01581 0.00054 0.00000 0.00646 0.00642 2.02223 A15 2.19243 0.00010 0.00000 -0.00360 -0.00406 2.18837 A16 1.58027 0.00007 0.00000 0.00110 0.00099 1.58126 A17 1.76289 -0.00020 0.00000 -0.00286 -0.00294 1.75995 A18 2.07422 -0.00066 0.00000 -0.00399 -0.00393 2.07029 A19 1.87170 0.00000 0.00000 0.00846 0.00853 1.88023 A20 1.42161 0.00164 0.00000 0.02356 0.02331 1.44492 A21 1.48612 -0.00179 0.00000 -0.04448 -0.04438 1.44174 A22 2.14765 -0.00025 0.00000 -0.00224 -0.00255 2.14511 A23 2.12659 -0.00071 0.00000 -0.00351 -0.00334 2.12325 A24 2.00796 0.00091 0.00000 0.00462 0.00442 2.01238 A25 1.58529 -0.00045 0.00000 -0.01057 -0.01069 1.57460 A26 1.86180 -0.00140 0.00000 -0.01777 -0.01768 1.84412 A27 1.38308 0.00086 0.00000 0.02895 0.02912 1.41220 A28 1.33645 -0.00152 0.00000 -0.00843 -0.00854 1.32790 A29 1.93831 -0.00188 0.00000 -0.01412 -0.01422 1.92409 A30 2.05675 -0.00108 0.00000 -0.00308 -0.00309 2.05366 A31 2.12890 0.00095 0.00000 0.00379 0.00389 2.13279 A32 2.09605 0.00000 0.00000 -0.00018 -0.00032 2.09573 A33 1.63513 -0.00123 0.00000 -0.03220 -0.03221 1.60291 A34 1.51927 0.00256 0.00000 0.01587 0.01569 1.53496 A35 1.62429 0.00065 0.00000 0.00297 0.00309 1.62738 A36 1.86928 0.00077 0.00000 0.02685 0.02666 1.89594 A37 1.88947 0.00007 0.00000 0.00146 0.00145 1.89091 A38 1.50244 -0.00331 0.00000 -0.01913 -0.01931 1.48312 A39 1.31379 0.00279 0.00000 0.03914 0.03913 1.35292 A40 2.10745 0.00029 0.00000 0.00003 -0.00008 2.10737 A41 2.12712 0.00094 0.00000 0.00396 0.00368 2.13080 A42 2.04861 -0.00123 0.00000 -0.00404 -0.00394 2.04467 D1 1.58375 -0.00246 0.00000 -0.02687 -0.02681 1.55694 D2 -1.56516 -0.00194 0.00000 -0.04551 -0.04557 -1.61073 D3 -0.31987 0.00026 0.00000 0.00039 0.00041 -0.31945 D4 -0.03784 -0.00092 0.00000 -0.01082 -0.01076 -0.04860 D5 -3.11325 0.00090 0.00000 0.01588 0.01575 -3.09750 D6 -1.44587 -0.00185 0.00000 -0.01818 -0.01795 -1.46381 D7 3.11154 -0.00148 0.00000 0.00896 0.00907 3.12060 D8 0.03613 0.00034 0.00000 0.03566 0.03557 0.07170 D9 1.70351 -0.00241 0.00000 0.00160 0.00188 1.70539 D10 1.84891 -0.00054 0.00000 -0.00291 -0.00250 1.84641 D11 -1.22650 0.00128 0.00000 0.02379 0.02401 -1.20249 D12 0.44088 -0.00147 0.00000 -0.01028 -0.00969 0.43119 D13 -1.26356 0.00078 0.00000 0.01368 0.01355 -1.25002 D14 0.87069 -0.00017 0.00000 0.00182 0.00171 0.87239 D15 2.92004 -0.00051 0.00000 0.00000 -0.00006 2.91998 D16 0.71234 0.00073 0.00000 0.00975 0.00978 0.72211 D17 2.84659 -0.00022 0.00000 -0.00211 -0.00206 2.84452 D18 -1.38725 -0.00056 0.00000 -0.00393 -0.00383 -1.39108 D19 2.93146 0.00080 0.00000 0.00380 0.00380 2.93526 D20 -1.21748 -0.00016 0.00000 -0.00807 -0.00804 -1.22552 D21 0.83188 -0.00050 0.00000 -0.00989 -0.00981 0.82207 D22 0.77985 0.00124 0.00000 0.00571 0.00587 0.78572 D23 3.05320 -0.00236 0.00000 -0.03403 -0.03391 3.01929 D24 -0.04667 -0.00183 0.00000 -0.00166 -0.00162 -0.04828 D25 1.14303 -0.00249 0.00000 -0.04523 -0.04519 1.09784 D26 1.55747 -0.00419 0.00000 -0.06009 -0.05972 1.49775 D27 -0.02388 -0.00053 0.00000 -0.00763 -0.00757 -0.03144 D28 -3.12374 -0.00001 0.00000 0.02473 0.02473 -3.09902 D29 -1.93405 -0.00066 0.00000 -0.01884 -0.01885 -1.95290 D30 -1.51960 -0.00236 0.00000 -0.03370 -0.03338 -1.55298 D31 1.63788 0.00093 0.00000 0.01868 0.01852 1.65639 D32 -1.46199 0.00145 0.00000 0.05104 0.05081 -1.41118 D33 -0.27229 0.00079 0.00000 0.00747 0.00723 -0.26506 D34 0.14215 -0.00091 0.00000 -0.00739 -0.00730 0.13486 D35 -1.25289 0.00005 0.00000 0.00592 0.00571 -1.24718 D36 2.93414 0.00087 0.00000 0.01149 0.01157 2.94571 D37 0.90241 -0.00032 0.00000 -0.00072 -0.00051 0.90189 D38 -0.07671 -0.00167 0.00000 -0.04691 -0.04673 -0.12344 D39 3.11490 -0.00047 0.00000 -0.01829 -0.01811 3.09679 D40 3.10788 -0.00116 0.00000 -0.01379 -0.01385 3.09403 D41 0.01630 0.00004 0.00000 0.01483 0.01477 0.03107 D42 -1.82329 -0.00016 0.00000 -0.01155 -0.01179 -1.83508 D43 1.36831 0.00104 0.00000 0.01707 0.01683 1.38515 D44 -0.12249 0.00051 0.00000 0.00415 0.00421 -0.11828 D45 -2.29951 -0.00099 0.00000 -0.00883 -0.00898 -2.30849 D46 -2.16418 -0.00008 0.00000 -0.00452 -0.00445 -2.16863 D47 1.94199 -0.00159 0.00000 -0.01750 -0.01764 1.92435 D48 1.02966 0.00042 0.00000 0.00334 0.00348 1.03314 D49 -3.13934 -0.00040 0.00000 -0.00304 -0.00299 3.14085 D50 -1.05121 -0.00121 0.00000 -0.00972 -0.00978 -1.06099 D51 3.06313 0.00100 0.00000 0.00167 0.00189 3.06502 D52 -1.10587 0.00018 0.00000 -0.00471 -0.00458 -1.11045 D53 0.98226 -0.00063 0.00000 -0.01139 -0.01137 0.97089 D54 -0.32376 0.00068 0.00000 0.00421 0.00404 -0.31972 D55 -1.51808 0.00151 0.00000 -0.00554 -0.00539 -1.52347 D56 1.56492 -0.00102 0.00000 0.00481 0.00489 1.56981 D57 0.55004 -0.00174 0.00000 -0.01207 -0.01222 0.53782 D58 1.77065 -0.00120 0.00000 0.01904 0.01898 1.78963 D59 -1.31350 0.00125 0.00000 0.00876 0.00878 -1.30472 D60 -0.32318 0.00094 0.00000 0.00817 0.00829 -0.31489 D61 0.17698 -0.00103 0.00000 -0.00494 -0.00498 0.17200 D62 -1.50663 0.00288 0.00000 0.01766 0.01785 -1.48877 D63 1.63751 0.00262 0.00000 0.04419 0.04432 1.68182 D64 -1.89860 0.00069 0.00000 -0.02039 -0.02039 -1.91899 D65 -1.39844 -0.00128 0.00000 -0.03350 -0.03366 -1.43211 D66 -3.08204 0.00263 0.00000 -0.01090 -0.01083 -3.09288 D67 0.06209 0.00237 0.00000 0.01563 0.01563 0.07772 D68 1.18311 -0.00193 0.00000 -0.00991 -0.00996 1.17315 D69 1.68327 -0.00390 0.00000 -0.02302 -0.02323 1.66004 D70 -0.00033 0.00001 0.00000 -0.00042 -0.00040 -0.00073 D71 -3.13939 -0.00025 0.00000 0.02611 0.02606 -3.11332 Item Value Threshold Converged? Maximum Force 0.019548 0.000450 NO RMS Force 0.003568 0.000300 NO Maximum Displacement 0.113368 0.001800 NO RMS Displacement 0.026043 0.001200 NO Predicted change in Energy=-1.091677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.666290 1.124110 0.189805 2 1 0 -3.397460 0.321311 0.166172 3 1 0 -1.633781 0.799580 0.121936 4 6 0 -3.053504 2.412999 0.325518 5 1 0 -4.119111 2.634442 0.364656 6 6 0 -2.164127 3.548651 0.315620 7 1 0 -2.642924 4.527416 0.317524 8 6 0 -0.818335 3.487123 0.223059 9 1 0 -0.267645 2.553964 0.258025 10 1 0 -0.208754 4.384145 0.179934 11 6 0 -2.158188 1.860356 -2.112272 12 1 0 -1.660014 0.899882 -2.126154 13 1 0 -3.237349 1.864952 -2.070319 14 6 0 -1.476293 3.022984 -2.090319 15 1 0 -1.997679 3.968697 -2.031501 16 1 0 -0.393798 3.057644 -2.156797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086118 0.000000 3 H 1.084436 1.827912 0.000000 4 C 1.352622 2.125760 2.158745 0.000000 5 H 2.102942 2.431203 3.098789 1.089076 0.000000 6 C 2.479193 3.458203 2.806452 1.442496 2.158737 7 H 3.405782 4.275927 3.866960 2.153927 2.400979 8 C 2.999979 4.083807 2.810349 2.481978 3.412072 9 H 2.793320 3.845636 2.227714 2.790239 3.853782 10 H 4.082575 5.164752 3.857872 3.463989 4.287946 11 C 2.469774 3.015918 2.528227 2.655150 3.252630 12 H 2.535062 2.933977 2.250480 3.200317 3.906404 13 H 2.446041 2.722196 2.917607 2.464587 2.701615 14 C 3.196996 4.010196 3.140446 2.948889 3.627996 15 H 3.670547 4.482474 3.848768 3.015046 3.467316 16 H 3.795960 4.680351 3.439336 3.694792 4.518272 6 7 8 9 10 6 C 0.000000 7 H 1.089601 0.000000 8 C 1.350373 2.102441 0.000000 9 H 2.142280 3.088689 1.084098 0.000000 10 H 2.130715 2.442262 1.085403 1.832793 0.000000 11 C 2.957201 3.640342 3.145686 3.110233 3.927342 12 H 3.637632 4.482931 3.594584 3.218539 4.423154 13 H 3.111166 3.625445 3.707108 3.836022 4.536779 14 C 2.556948 3.069536 2.449499 2.682448 2.934870 15 H 2.390213 2.499285 2.589556 3.199440 2.874594 16 H 3.080259 3.652542 2.455279 2.470015 2.693355 11 12 13 14 15 11 C 0.000000 12 H 1.082071 0.000000 13 H 1.079987 1.849990 0.000000 14 C 1.348024 2.131337 2.107786 0.000000 15 H 2.115984 3.088786 2.442137 1.081515 0.000000 16 H 2.132733 2.502034 3.084765 1.085087 1.848824 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 1.650468 -0.129301 0.534295 2 1 0 2.679642 0.199568 0.423395 3 1 0 1.209322 0.079329 1.502729 4 6 0 1.014444 -0.773068 -0.471004 5 1 0 1.541635 -0.914882 -1.413366 6 6 0 -0.362726 -1.200967 -0.437808 7 1 0 -0.759090 -1.600134 -1.370970 8 6 0 -1.197350 -1.069091 0.615529 9 1 0 -0.868040 -0.720689 1.587866 10 1 0 -2.236930 -1.376244 0.560481 11 6 0 0.115580 1.697934 -0.102195 12 1 0 0.483040 2.101135 0.832299 13 1 0 0.807199 1.639588 -0.929620 14 6 0 -1.140169 1.226618 -0.236818 15 1 0 -1.468983 0.787683 -1.168962 16 1 0 -1.869279 1.291898 0.564151 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9477473 3.7597612 2.4055762 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0277639879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996402 0.008998 0.001988 -0.084247 Ang= 9.72 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.478305548 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0048 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 -0.005232779 -0.002094827 0.009259042 2 1 -0.000597206 0.000151131 -0.000693238 3 1 -0.000339255 0.002411068 0.005044515 4 6 -0.001037518 0.000054860 0.020809038 5 1 0.000275508 -0.000611648 0.001458233 6 6 -0.005613466 0.004460221 0.023899249 7 1 0.001029655 0.000082368 0.000709556 8 6 0.001897123 0.003923160 0.010580388 9 1 -0.000563231 -0.000482467 0.000945698 10 1 -0.000520746 0.000630105 -0.000249806 11 6 0.006315333 0.005691930 -0.020440199 12 1 -0.000758307 -0.002436657 -0.007269415 13 1 0.000286433 -0.004187397 -0.009124971 14 6 0.001696848 -0.011535687 -0.023393751 15 1 0.002984351 0.001608708 -0.008013082 16 1 0.000177257 0.002335132 -0.003521257 ------------------------------------------------------------------- Cartesian Forces: Max 0.023899249 RMS 0.007597689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015273119 RMS 0.002858139 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02397 0.00385 0.00463 0.00688 0.00930 Eigenvalues --- 0.01028 0.01233 0.01377 0.01472 0.01637 Eigenvalues --- 0.01878 0.01894 0.02162 0.02517 0.02688 Eigenvalues --- 0.02869 0.03662 0.04327 0.04619 0.04754 Eigenvalues --- 0.05268 0.05742 0.06254 0.06517 0.07479 Eigenvalues --- 0.08958 0.09557 0.13662 0.23940 0.29368 Eigenvalues --- 0.31485 0.32854 0.34194 0.34252 0.36552 Eigenvalues --- 0.37242 0.37572 0.37701 0.39410 0.47204 Eigenvalues --- 0.51739 0.54002 Eigenvectors required to have negative eigenvalues: R15 R4 D32 D38 D2 1 0.49112 0.38725 -0.21597 0.20154 0.16900 D8 A21 D28 D25 D26 1 -0.16731 0.16413 -0.16374 0.15159 0.14483 RFO step: Lambda0=4.621697516D-03 Lambda=-2.14123370D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.02973692 RMS(Int)= 0.00060594 Iteration 2 RMS(Cart)= 0.00049058 RMS(Int)= 0.00035711 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00035711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05247 0.00031 0.00000 0.00076 0.00076 2.05323 R2 2.04929 -0.00001 0.00000 -0.00052 -0.00056 2.04873 R3 2.55609 -0.00078 0.00000 0.01053 0.01119 2.56727 R4 4.66720 0.01191 0.00000 0.00158 0.00137 4.66857 R5 4.25279 0.00862 0.00000 0.06089 0.06071 4.31350 R6 2.05806 -0.00034 0.00000 -0.00076 -0.00076 2.05730 R7 2.72592 0.00250 0.00000 -0.01618 -0.01581 2.71011 R8 4.65739 0.01398 0.00000 0.14700 0.14734 4.80473 R9 2.05905 -0.00038 0.00000 -0.00043 -0.00043 2.05862 R10 2.55184 -0.00063 0.00000 0.00988 0.01059 2.56242 R11 4.83193 0.01527 0.00000 0.15111 0.15114 4.98307 R12 4.51685 0.01139 0.00000 0.11591 0.11640 4.63325 R13 2.04865 0.00016 0.00000 -0.00027 -0.00027 2.04838 R14 2.05111 0.00024 0.00000 0.00039 0.00039 2.05151 R15 4.62888 0.01258 0.00000 -0.02261 -0.02331 4.60557 R16 2.04482 0.00092 0.00000 -0.00009 -0.00010 2.04472 R17 2.04088 0.00093 0.00000 0.00014 -0.00055 2.04033 R18 2.54740 -0.00104 0.00000 0.00786 0.00749 2.55488 R19 2.04377 0.00068 0.00000 0.00020 -0.00032 2.04345 R20 2.05052 0.00047 0.00000 0.00166 0.00166 2.05218 A1 2.00248 0.00073 0.00000 -0.00077 -0.00118 2.00131 A2 2.11039 -0.00053 0.00000 -0.00614 -0.00595 2.10443 A3 1.91618 -0.00092 0.00000 -0.02274 -0.02284 1.89333 A4 2.17002 -0.00019 0.00000 0.00612 0.00580 2.17582 A5 1.40504 -0.00236 0.00000 -0.01785 -0.01829 1.38675 A6 1.43877 0.00270 0.00000 0.06577 0.06632 1.50509 A7 1.60889 0.00267 0.00000 0.01862 0.01875 1.62764 A8 2.06855 -0.00059 0.00000 -0.00288 -0.00262 2.06594 A9 2.18096 -0.00001 0.00000 -0.00951 -0.01022 2.17073 A10 1.27858 -0.00132 0.00000 -0.05659 -0.05648 1.22210 A11 2.03022 0.00050 0.00000 0.00951 0.00939 2.03961 A12 1.57796 0.00131 0.00000 0.03007 0.02964 1.60759 A13 1.78686 -0.00110 0.00000 -0.00431 -0.00435 1.78251 A14 2.02223 0.00042 0.00000 0.00870 0.00852 2.03075 A15 2.18837 0.00026 0.00000 -0.00975 -0.01070 2.17767 A16 1.58126 -0.00023 0.00000 0.00089 0.00071 1.58196 A17 1.75995 -0.00040 0.00000 -0.00391 -0.00417 1.75578 A18 2.07029 -0.00070 0.00000 -0.00207 -0.00197 2.06832 A19 1.88023 0.00019 0.00000 0.01906 0.01894 1.89917 A20 1.44492 0.00142 0.00000 0.03301 0.03270 1.47762 A21 1.44174 -0.00122 0.00000 -0.06672 -0.06662 1.37512 A22 2.14511 -0.00050 0.00000 -0.00169 -0.00243 2.14268 A23 2.12325 -0.00020 0.00000 -0.00332 -0.00306 2.12019 A24 2.01238 0.00066 0.00000 0.00217 0.00180 2.01418 A25 1.57460 -0.00070 0.00000 -0.01558 -0.01595 1.55865 A26 1.84412 -0.00089 0.00000 -0.02063 -0.02080 1.82331 A27 1.41220 0.00080 0.00000 0.04435 0.04476 1.45696 A28 1.32790 -0.00127 0.00000 -0.00677 -0.00699 1.32091 A29 1.92409 -0.00130 0.00000 -0.01391 -0.01426 1.90984 A30 2.05366 -0.00098 0.00000 0.00253 0.00230 2.05596 A31 2.13279 0.00065 0.00000 0.00129 0.00137 2.13416 A32 2.09573 0.00026 0.00000 -0.00260 -0.00282 2.09292 A33 1.60291 -0.00115 0.00000 -0.04889 -0.04886 1.55406 A34 1.53496 0.00171 0.00000 0.01378 0.01360 1.54856 A35 1.62738 0.00068 0.00000 0.00334 0.00352 1.63091 A36 1.89594 0.00024 0.00000 0.04528 0.04477 1.94071 A37 1.89091 0.00026 0.00000 0.00354 0.00349 1.89440 A38 1.48312 -0.00261 0.00000 -0.01670 -0.01722 1.46591 A39 1.35292 0.00207 0.00000 0.05374 0.05413 1.40705 A40 2.10737 0.00028 0.00000 -0.00220 -0.00248 2.10489 A41 2.13080 0.00077 0.00000 0.00047 -0.00023 2.13057 A42 2.04467 -0.00104 0.00000 0.00058 0.00060 2.04527 D1 1.55694 -0.00188 0.00000 -0.03529 -0.03525 1.52169 D2 -1.61073 -0.00153 0.00000 -0.07006 -0.07032 -1.68105 D3 -0.31945 0.00017 0.00000 -0.00259 -0.00232 -0.32177 D4 -0.04860 -0.00050 0.00000 -0.01428 -0.01426 -0.06286 D5 -3.09750 0.00075 0.00000 0.02371 0.02325 -3.07425 D6 -1.46381 -0.00152 0.00000 -0.01778 -0.01742 -1.48123 D7 3.12060 -0.00090 0.00000 0.02244 0.02268 -3.13990 D8 0.07170 0.00035 0.00000 0.06043 0.06019 0.13190 D9 1.70539 -0.00191 0.00000 0.01894 0.01952 1.72491 D10 1.84641 -0.00003 0.00000 -0.00258 -0.00208 1.84433 D11 -1.20249 0.00122 0.00000 0.03541 0.03543 -1.16707 D12 0.43119 -0.00104 0.00000 -0.00608 -0.00524 0.42595 D13 -1.25002 0.00068 0.00000 0.01854 0.01837 -1.23165 D14 0.87239 -0.00026 0.00000 0.00632 0.00615 0.87854 D15 2.91998 -0.00024 0.00000 0.00283 0.00260 2.92257 D16 0.72211 0.00072 0.00000 0.01267 0.01265 0.73476 D17 2.84452 -0.00022 0.00000 0.00046 0.00042 2.84495 D18 -1.39108 -0.00019 0.00000 -0.00304 -0.00313 -1.39421 D19 2.93526 0.00038 0.00000 0.00404 0.00391 2.93916 D20 -1.22552 -0.00056 0.00000 -0.00817 -0.00832 -1.23383 D21 0.82207 -0.00054 0.00000 -0.01166 -0.01187 0.81020 D22 0.78572 0.00115 0.00000 0.00365 0.00373 0.78945 D23 3.01929 -0.00168 0.00000 -0.04238 -0.04204 2.97725 D24 -0.04828 -0.00140 0.00000 0.00803 0.00800 -0.04028 D25 1.09784 -0.00185 0.00000 -0.06598 -0.06551 1.03232 D26 1.49775 -0.00316 0.00000 -0.07908 -0.07837 1.41939 D27 -0.03144 -0.00040 0.00000 -0.00458 -0.00449 -0.03593 D28 -3.09902 -0.00013 0.00000 0.04584 0.04555 -3.05347 D29 -1.95290 -0.00057 0.00000 -0.02817 -0.02796 -1.98086 D30 -1.55298 -0.00188 0.00000 -0.04127 -0.04082 -1.59379 D31 1.65639 0.00067 0.00000 0.03041 0.03010 1.68649 D32 -1.41118 0.00094 0.00000 0.08082 0.08013 -1.33105 D33 -0.26506 0.00050 0.00000 0.00682 0.00662 -0.25844 D34 0.13486 -0.00081 0.00000 -0.00629 -0.00623 0.12863 D35 -1.24718 -0.00039 0.00000 0.01402 0.01376 -1.23341 D36 2.94571 0.00046 0.00000 0.01809 0.01826 2.96397 D37 0.90189 -0.00025 0.00000 0.00128 0.00156 0.90346 D38 -0.12344 -0.00120 0.00000 -0.07259 -0.07213 -0.19557 D39 3.09679 -0.00044 0.00000 -0.02706 -0.02645 3.07034 D40 3.09403 -0.00097 0.00000 -0.02131 -0.02150 3.07254 D41 0.03107 -0.00021 0.00000 0.02422 0.02419 0.05526 D42 -1.83508 0.00015 0.00000 -0.02145 -0.02206 -1.85714 D43 1.38515 0.00091 0.00000 0.02408 0.02362 1.40877 D44 -0.11828 0.00053 0.00000 0.00348 0.00353 -0.11475 D45 -2.30849 -0.00070 0.00000 -0.01258 -0.01294 -2.32143 D46 -2.16863 0.00013 0.00000 -0.00950 -0.00939 -2.17801 D47 1.92435 -0.00110 0.00000 -0.02557 -0.02586 1.89849 D48 1.03314 0.00050 0.00000 0.00215 0.00261 1.03576 D49 3.14085 -0.00006 0.00000 -0.00541 -0.00540 3.13545 D50 -1.06099 -0.00082 0.00000 -0.01182 -0.01184 -1.07284 D51 3.06502 0.00084 0.00000 -0.00344 -0.00293 3.06209 D52 -1.11045 0.00029 0.00000 -0.01101 -0.01094 -1.12140 D53 0.97089 -0.00048 0.00000 -0.01741 -0.01739 0.95350 D54 -0.31972 0.00054 0.00000 0.00157 0.00128 -0.31844 D55 -1.52347 0.00119 0.00000 -0.01707 -0.01709 -1.54056 D56 1.56981 -0.00048 0.00000 0.01224 0.01221 1.58202 D57 0.53782 -0.00167 0.00000 -0.00970 -0.01040 0.52742 D58 1.78963 -0.00108 0.00000 0.03855 0.03823 1.82786 D59 -1.30472 0.00053 0.00000 0.00978 0.00954 -1.29518 D60 -0.31489 0.00104 0.00000 0.00754 0.00813 -0.30676 D61 0.17200 -0.00082 0.00000 -0.00186 -0.00223 0.16977 D62 -1.48877 0.00212 0.00000 0.01725 0.01762 -1.47115 D63 1.68182 0.00208 0.00000 0.06580 0.06600 1.74783 D64 -1.91899 0.00062 0.00000 -0.03922 -0.03893 -1.95793 D65 -1.43211 -0.00124 0.00000 -0.04862 -0.04930 -1.48140 D66 -3.09288 0.00170 0.00000 -0.02951 -0.02944 -3.12232 D67 0.07772 0.00166 0.00000 0.01904 0.01894 0.09666 D68 1.17315 -0.00112 0.00000 -0.00908 -0.00889 1.16426 D69 1.66004 -0.00298 0.00000 -0.01848 -0.01926 1.64078 D70 -0.00073 -0.00004 0.00000 0.00063 0.00059 -0.00014 D71 -3.11332 -0.00008 0.00000 0.04918 0.04898 -3.06435 Item Value Threshold Converged? Maximum Force 0.015273 0.000450 NO RMS Force 0.002858 0.000300 NO Maximum Displacement 0.128143 0.001800 NO RMS Displacement 0.029885 0.001200 NO Predicted change in Energy=-7.282326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672349 1.145347 0.180955 2 1 0 -3.402757 0.342140 0.137497 3 1 0 -1.639772 0.822084 0.112804 4 6 0 -3.068509 2.429698 0.378785 5 1 0 -4.135425 2.639507 0.432467 6 6 0 -2.185474 3.559705 0.371209 7 1 0 -2.656724 4.541780 0.384948 8 6 0 -0.840853 3.489324 0.210872 9 1 0 -0.293611 2.554437 0.249221 10 1 0 -0.229778 4.384444 0.148457 11 6 0 -2.132875 1.838988 -2.127983 12 1 0 -1.636600 0.878371 -2.169105 13 1 0 -3.211938 1.847131 -2.091971 14 6 0 -1.448460 3.004578 -2.099019 15 1 0 -1.971889 3.948960 -2.040063 16 1 0 -0.368237 3.041761 -2.204185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086520 0.000000 3 H 1.084140 1.827313 0.000000 4 C 1.358542 2.127872 2.167131 0.000000 5 H 2.106268 2.429343 3.103788 1.088674 0.000000 6 C 2.470298 3.448061 2.803415 1.434129 2.157041 7 H 3.402589 4.272560 3.865798 2.151859 2.409866 8 C 2.974811 4.058756 2.786047 2.472541 3.409619 9 H 2.765609 3.817530 2.198137 2.780721 3.847123 10 H 4.056965 5.138885 3.831418 3.454343 4.287138 11 C 2.470499 2.997591 2.509656 2.740116 3.347677 12 H 2.582021 2.954195 2.282606 3.308886 4.014213 13 H 2.439231 2.696652 2.895421 2.542556 2.802405 14 C 3.186365 3.988716 3.113205 3.015719 3.709647 15 H 3.644696 4.449528 3.810839 3.059667 3.536801 16 H 3.820237 4.688255 3.451406 3.786532 4.615782 6 7 8 9 10 6 C 0.000000 7 H 1.089374 0.000000 8 C 1.355975 2.106029 0.000000 9 H 2.145831 3.090673 1.083954 0.000000 10 H 2.134142 2.443513 1.085610 1.833890 0.000000 11 C 3.034732 3.727509 3.140568 3.089637 3.909386 12 H 3.734169 4.580874 3.621406 3.234365 4.432019 13 H 3.170772 3.701962 3.690789 3.807636 4.511181 14 C 2.636926 3.161168 2.437162 2.655283 2.905230 15 H 2.451810 2.588651 2.560706 3.162614 2.830939 16 H 3.194256 3.767073 2.501235 2.502449 2.712359 11 12 13 14 15 11 C 0.000000 12 H 1.082019 0.000000 13 H 1.079694 1.850982 0.000000 14 C 1.351985 2.135665 2.109405 0.000000 15 H 2.117930 3.091535 2.440922 1.081346 0.000000 16 H 2.136917 2.508033 3.086481 1.085966 1.849769 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 1.199312 1.107993 0.534649 2 1 0 1.656130 2.086895 0.418059 3 1 0 0.714317 0.945992 1.490628 4 6 0 1.316612 0.170019 -0.441099 5 1 0 1.826512 0.443787 -1.363196 6 6 0 0.682823 -1.116047 -0.408356 7 1 0 0.733299 -1.703498 -1.324374 8 6 0 -0.075936 -1.578387 0.615946 9 1 0 -0.126143 -1.083206 1.578875 10 1 0 -0.584944 -2.535478 0.557327 11 6 0 -1.174748 1.267551 -0.129992 12 1 0 -1.264629 1.838196 0.784913 13 1 0 -0.636680 1.715419 -0.951963 14 6 0 -1.690080 0.024315 -0.259066 15 1 0 -1.568996 -0.528853 -1.180291 16 1 0 -2.296770 -0.431918 0.517529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0029859 3.6480440 2.3608243 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0713003509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.918891 0.011286 0.009359 -0.394240 Ang= 46.47 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.485390990 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0051 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 -0.007041743 -0.000340697 0.008706594 2 1 -0.000303750 0.000099722 -0.000574983 3 1 -0.000402333 0.002803867 0.004559390 4 6 -0.000372015 -0.005466976 0.014697891 5 1 0.000182489 -0.000408762 0.001822187 6 6 -0.000425292 0.005696984 0.017463748 7 1 0.000806961 0.000148001 0.001234558 8 6 -0.000429414 0.004354457 0.010220775 9 1 -0.000475381 -0.000217121 0.000349008 10 1 -0.000411956 0.000387375 -0.000156104 11 6 0.005413382 0.006463693 -0.014645318 12 1 -0.000533963 -0.002287612 -0.006612250 13 1 -0.000114982 -0.004198827 -0.008124471 14 6 0.001738084 -0.010437080 -0.019078013 15 1 0.002714674 0.001439934 -0.007518246 16 1 -0.000344760 0.001963041 -0.002344764 ------------------------------------------------------------------- Cartesian Forces: Max 0.019078013 RMS 0.006188553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011560627 RMS 0.002380287 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01422 0.00385 0.00461 0.00653 0.00844 Eigenvalues --- 0.01007 0.01150 0.01382 0.01426 0.01612 Eigenvalues --- 0.01727 0.01890 0.02054 0.02515 0.02628 Eigenvalues --- 0.02766 0.03650 0.04314 0.04610 0.04739 Eigenvalues --- 0.05254 0.05715 0.06231 0.06511 0.07460 Eigenvalues --- 0.08868 0.09514 0.13496 0.23955 0.29292 Eigenvalues --- 0.31396 0.32787 0.34189 0.34251 0.36543 Eigenvalues --- 0.37240 0.37571 0.37700 0.39410 0.47018 Eigenvalues --- 0.51425 0.53874 Eigenvectors required to have negative eigenvalues: R15 R4 R5 D38 D32 1 0.52947 0.42208 0.21726 0.17907 -0.17876 R12 D28 D8 D2 A21 1 0.17535 -0.15429 -0.14480 0.14300 0.13644 RFO step: Lambda0=1.074280244D-02 Lambda=-1.52497311D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.03321348 RMS(Int)= 0.00098470 Iteration 2 RMS(Cart)= 0.00075824 RMS(Int)= 0.00063426 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00063426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05323 0.00015 0.00000 0.00075 0.00075 2.05397 R2 2.04873 -0.00018 0.00000 -0.00135 -0.00152 2.04721 R3 2.56727 -0.00312 0.00000 0.01427 0.01539 2.58266 R4 4.66857 0.00998 0.00000 -0.08715 -0.08736 4.58121 R5 4.31350 0.00723 0.00000 0.00713 0.00682 4.32032 R6 2.05730 -0.00017 0.00000 -0.00085 -0.00085 2.05644 R7 2.71011 0.00537 0.00000 -0.01990 -0.01917 2.69094 R8 4.80473 0.01096 0.00000 0.10062 0.10097 4.90571 R9 2.05862 -0.00020 0.00000 -0.00053 -0.00053 2.05809 R10 2.56242 -0.00249 0.00000 0.01419 0.01555 2.57797 R11 4.98307 0.01156 0.00000 0.09797 0.09787 5.08094 R12 4.63325 0.00962 0.00000 0.07133 0.07207 4.70532 R13 2.04838 -0.00004 0.00000 -0.00089 -0.00089 2.04748 R14 2.05151 0.00010 0.00000 0.00029 0.00029 2.05180 R15 4.60557 0.01060 0.00000 -0.13101 -0.13216 4.47341 R16 2.04472 0.00086 0.00000 -0.00121 -0.00123 2.04349 R17 2.04033 0.00097 0.00000 -0.00125 -0.00217 2.03816 R18 2.55488 -0.00088 0.00000 0.01380 0.01307 2.56795 R19 2.04345 0.00067 0.00000 -0.00123 -0.00195 2.04150 R20 2.05218 -0.00005 0.00000 0.00078 0.00078 2.05296 A1 2.00131 0.00071 0.00000 -0.00442 -0.00485 1.99646 A2 2.10443 0.00000 0.00000 -0.00601 -0.00558 2.09885 A3 1.89333 -0.00051 0.00000 -0.02756 -0.02796 1.86537 A4 2.17582 -0.00070 0.00000 0.00769 0.00649 2.18231 A5 1.38675 -0.00206 0.00000 -0.01024 -0.01083 1.37592 A6 1.50509 0.00202 0.00000 0.07650 0.07738 1.58247 A7 1.62764 0.00230 0.00000 0.00809 0.00829 1.63593 A8 2.06594 -0.00067 0.00000 -0.00149 -0.00128 2.06466 A9 2.17073 0.00042 0.00000 -0.01624 -0.01721 2.15352 A10 1.22210 -0.00064 0.00000 -0.06917 -0.06888 1.15323 A11 2.03961 0.00017 0.00000 0.01231 0.01205 2.05167 A12 1.60759 0.00104 0.00000 0.02679 0.02630 1.63389 A13 1.78251 -0.00105 0.00000 -0.00048 -0.00079 1.78173 A14 2.03075 0.00036 0.00000 0.01111 0.01068 2.04144 A15 2.17767 0.00060 0.00000 -0.01793 -0.01942 2.15825 A16 1.58196 -0.00056 0.00000 0.00036 0.00013 1.58209 A17 1.75578 -0.00059 0.00000 -0.00444 -0.00496 1.75082 A18 2.06832 -0.00094 0.00000 -0.00005 0.00011 2.06842 A19 1.89917 0.00043 0.00000 0.02951 0.02908 1.92825 A20 1.47762 0.00129 0.00000 0.03871 0.03840 1.51602 A21 1.37512 -0.00066 0.00000 -0.08530 -0.08520 1.28992 A22 2.14268 -0.00092 0.00000 -0.00371 -0.00541 2.13727 A23 2.12019 0.00039 0.00000 -0.00229 -0.00204 2.11815 A24 2.01418 0.00049 0.00000 -0.00075 -0.00125 2.01293 A25 1.55865 -0.00098 0.00000 -0.01531 -0.01583 1.54282 A26 1.82331 -0.00034 0.00000 -0.02023 -0.02090 1.80241 A27 1.45696 0.00067 0.00000 0.05148 0.05207 1.50903 A28 1.32091 -0.00105 0.00000 -0.00320 -0.00352 1.31739 A29 1.90984 -0.00076 0.00000 -0.01141 -0.01196 1.89787 A30 2.05596 -0.00105 0.00000 0.00844 0.00789 2.06385 A31 2.13416 0.00044 0.00000 -0.00178 -0.00171 2.13245 A32 2.09292 0.00060 0.00000 -0.00595 -0.00628 2.08663 A33 1.55406 -0.00106 0.00000 -0.05672 -0.05666 1.49740 A34 1.54856 0.00082 0.00000 0.00802 0.00793 1.55648 A35 1.63091 0.00073 0.00000 0.00367 0.00387 1.63478 A36 1.94071 -0.00035 0.00000 0.06325 0.06239 2.00310 A37 1.89440 0.00050 0.00000 0.00707 0.00703 1.90143 A38 1.46591 -0.00210 0.00000 -0.01043 -0.01134 1.45457 A39 1.40705 0.00147 0.00000 0.06549 0.06641 1.47346 A40 2.10489 0.00031 0.00000 -0.00589 -0.00650 2.09839 A41 2.13057 0.00073 0.00000 -0.00346 -0.00479 2.12578 A42 2.04527 -0.00105 0.00000 0.00469 0.00441 2.04968 D1 1.52169 -0.00143 0.00000 -0.04105 -0.04114 1.48055 D2 -1.68105 -0.00120 0.00000 -0.09291 -0.09348 -1.77453 D3 -0.32177 0.00005 0.00000 -0.00661 -0.00615 -0.32792 D4 -0.06286 -0.00010 0.00000 -0.01911 -0.01919 -0.08204 D5 -3.07425 0.00063 0.00000 0.03084 0.02989 -3.04435 D6 -1.48123 -0.00128 0.00000 -0.01088 -0.01041 -1.49164 D7 -3.13990 -0.00037 0.00000 0.03555 0.03595 -3.10395 D8 0.13190 0.00036 0.00000 0.08549 0.08503 0.21693 D9 1.72491 -0.00155 0.00000 0.04377 0.04473 1.76964 D10 1.84433 0.00052 0.00000 -0.00604 -0.00552 1.83881 D11 -1.16707 0.00125 0.00000 0.04390 0.04356 -1.12350 D12 0.42595 -0.00066 0.00000 0.00218 0.00326 0.42921 D13 -1.23165 0.00061 0.00000 0.02007 0.01993 -1.21172 D14 0.87854 -0.00046 0.00000 0.01119 0.01094 0.88948 D15 2.92257 -0.00002 0.00000 0.00521 0.00470 2.92727 D16 0.73476 0.00081 0.00000 0.01420 0.01407 0.74882 D17 2.84495 -0.00026 0.00000 0.00532 0.00508 2.85002 D18 -1.39421 0.00018 0.00000 -0.00066 -0.00117 -1.39537 D19 2.93916 -0.00004 0.00000 0.00306 0.00278 2.94194 D20 -1.23383 -0.00111 0.00000 -0.00582 -0.00621 -1.24005 D21 0.81020 -0.00067 0.00000 -0.01180 -0.01246 0.79774 D22 0.78945 0.00121 0.00000 0.00079 0.00046 0.78991 D23 2.97725 -0.00099 0.00000 -0.04522 -0.04458 2.93267 D24 -0.04028 -0.00108 0.00000 0.02047 0.02027 -0.02002 D25 1.03232 -0.00126 0.00000 -0.08120 -0.08016 0.95216 D26 1.41939 -0.00222 0.00000 -0.08880 -0.08768 1.33171 D27 -0.03593 -0.00022 0.00000 0.00494 0.00505 -0.03088 D28 -3.05347 -0.00031 0.00000 0.07062 0.06990 -2.98357 D29 -1.98086 -0.00049 0.00000 -0.03104 -0.03053 -2.01139 D30 -1.59379 -0.00145 0.00000 -0.03864 -0.03805 -1.63184 D31 1.68649 0.00046 0.00000 0.03936 0.03893 1.72542 D32 -1.33105 0.00036 0.00000 0.10505 0.10378 -1.22727 D33 -0.25844 0.00019 0.00000 0.00338 0.00335 -0.25509 D34 0.12863 -0.00078 0.00000 -0.00422 -0.00417 0.12446 D35 -1.23341 -0.00093 0.00000 0.02390 0.02392 -1.20949 D36 2.96397 0.00010 0.00000 0.02483 0.02501 2.98898 D37 0.90346 -0.00019 0.00000 0.00512 0.00550 0.90895 D38 -0.19557 -0.00081 0.00000 -0.10034 -0.09945 -0.29502 D39 3.07034 -0.00037 0.00000 -0.03209 -0.03086 3.03948 D40 3.07254 -0.00099 0.00000 -0.03405 -0.03433 3.03821 D41 0.05526 -0.00055 0.00000 0.03421 0.03426 0.08952 D42 -1.85714 0.00044 0.00000 -0.03942 -0.04046 -1.89760 D43 1.40877 0.00089 0.00000 0.02884 0.02813 1.43690 D44 -0.11475 0.00059 0.00000 0.00285 0.00283 -0.11192 D45 -2.32143 -0.00048 0.00000 -0.01801 -0.01870 -2.34013 D46 -2.17801 0.00035 0.00000 -0.01500 -0.01485 -2.19287 D47 1.89849 -0.00073 0.00000 -0.03585 -0.03638 1.86212 D48 1.03576 0.00064 0.00000 -0.00150 -0.00047 1.03528 D49 3.13545 0.00032 0.00000 -0.01061 -0.01059 3.12487 D50 -1.07284 -0.00056 0.00000 -0.01703 -0.01685 -1.08968 D51 3.06209 0.00083 0.00000 -0.00888 -0.00800 3.05409 D52 -1.12140 0.00051 0.00000 -0.01799 -0.01811 -1.13951 D53 0.95350 -0.00037 0.00000 -0.02440 -0.02437 0.92913 D54 -0.31844 0.00041 0.00000 -0.00410 -0.00449 -0.32292 D55 -1.54056 0.00091 0.00000 -0.02873 -0.02915 -1.56971 D56 1.58202 -0.00004 0.00000 0.01454 0.01426 1.59628 D57 0.52742 -0.00174 0.00000 -0.00495 -0.00620 0.52123 D58 1.82786 -0.00116 0.00000 0.05153 0.05102 1.87888 D59 -1.29518 -0.00023 0.00000 0.00928 0.00873 -1.28645 D60 -0.30676 0.00123 0.00000 0.00492 0.00606 -0.30070 D61 0.16977 -0.00075 0.00000 0.00131 0.00044 0.17021 D62 -1.47115 0.00138 0.00000 0.01191 0.01244 -1.45871 D63 1.74783 0.00161 0.00000 0.08501 0.08522 1.83305 D64 -1.95793 0.00072 0.00000 -0.05117 -0.05046 -2.00839 D65 -1.48140 -0.00126 0.00000 -0.05478 -0.05608 -1.53748 D66 -3.12232 0.00088 0.00000 -0.04418 -0.04408 3.11678 D67 0.09666 0.00111 0.00000 0.02893 0.02870 0.12535 D68 1.16426 -0.00026 0.00000 -0.00685 -0.00635 1.15791 D69 1.64078 -0.00224 0.00000 -0.01046 -0.01196 1.62882 D70 -0.00014 -0.00010 0.00000 0.00014 0.00003 -0.00011 D71 -3.06435 0.00012 0.00000 0.07324 0.07281 -2.99154 Item Value Threshold Converged? Maximum Force 0.011561 0.000450 NO RMS Force 0.002380 0.000300 NO Maximum Displacement 0.138155 0.001800 NO RMS Displacement 0.033428 0.001200 NO Predicted change in Energy=-1.926633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.675122 1.174247 0.153143 2 1 0 -3.401559 0.369035 0.080295 3 1 0 -1.642482 0.851528 0.097244 4 6 0 -3.085093 2.448819 0.427409 5 1 0 -4.153661 2.644396 0.491755 6 6 0 -2.208996 3.571398 0.424970 7 1 0 -2.669879 4.557612 0.458056 8 6 0 -0.871256 3.485935 0.171591 9 1 0 -0.329690 2.548583 0.216401 10 1 0 -0.254281 4.375324 0.086657 11 6 0 -2.105059 1.815183 -2.114306 12 1 0 -1.608217 0.857600 -2.188707 13 1 0 -3.183265 1.830503 -2.091957 14 6 0 -1.417134 2.986500 -2.077038 15 1 0 -1.946552 3.926786 -2.025470 16 1 0 -0.343005 3.024806 -2.235157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086915 0.000000 3 H 1.083337 1.824127 0.000000 4 C 1.366686 2.132168 2.177493 0.000000 5 H 2.112362 2.431506 3.110633 1.088223 0.000000 6 C 2.457131 3.434550 2.797505 1.423986 2.155346 7 H 3.397081 4.268751 3.862744 2.149500 2.421392 8 C 2.932265 4.015699 2.745983 2.458074 3.403657 9 H 2.719164 3.768996 2.148864 2.765271 3.835069 10 H 4.013948 5.094678 3.787394 3.441079 4.285485 11 C 2.424272 2.930619 2.456331 2.796834 3.417004 12 H 2.592838 2.933111 2.286215 3.399588 4.105703 13 H 2.393607 2.627207 2.850439 2.595989 2.877439 14 C 3.136957 3.929777 3.055550 3.056704 3.768861 15 H 3.585197 4.382793 3.749078 3.081765 3.585007 16 H 3.816716 4.665747 3.442655 3.865238 4.701262 6 7 8 9 10 6 C 0.000000 7 H 1.089095 0.000000 8 C 1.364205 2.113197 0.000000 9 H 2.149754 3.093717 1.083481 0.000000 10 H 2.140482 2.450772 1.085763 1.832894 0.000000 11 C 3.089178 3.802235 3.088529 3.020266 3.850186 12 H 3.815356 4.671463 3.608638 3.206025 4.402817 13 H 3.211672 3.768720 3.634486 3.739926 4.449877 14 C 2.688716 3.234883 2.367225 2.575688 2.821814 15 H 2.489947 2.662526 2.485496 3.088636 2.743364 16 H 3.294991 3.875208 2.506816 2.497419 2.687487 11 12 13 14 15 11 C 0.000000 12 H 1.081366 0.000000 13 H 1.078546 1.853827 0.000000 14 C 1.358901 2.140373 2.110869 0.000000 15 H 2.119406 3.092090 2.434805 1.080315 0.000000 16 H 2.140708 2.509921 3.084468 1.086381 1.851729 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 0.849588 1.350327 0.529665 2 1 0 1.039222 2.413264 0.404816 3 1 0 0.387040 1.086223 1.473019 4 6 0 1.301424 0.456362 -0.400120 5 1 0 1.781704 0.843077 -1.296788 6 6 0 0.994319 -0.933663 -0.364727 7 1 0 1.234727 -1.515331 -1.253543 8 6 0 0.238892 -1.516505 0.610301 9 1 0 0.040439 -1.032750 1.559263 10 1 0 -0.050919 -2.561242 0.551857 11 6 0 -1.439956 0.957618 -0.163779 12 1 0 -1.731476 1.504650 0.722294 13 1 0 -1.000280 1.506895 -0.981239 14 6 0 -1.635900 -0.381636 -0.284675 15 1 0 -1.353305 -0.892814 -1.193475 16 1 0 -2.197355 -0.946998 0.453809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1040079 3.6206439 2.3558287 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3149754057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992760 0.007013 0.017790 -0.118585 Ang= 13.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.486924068 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0052 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 -0.008749231 0.000308569 0.008336212 2 1 -0.000157726 0.000114013 -0.000457802 3 1 -0.000260073 0.003065746 0.005060642 4 6 0.000767729 -0.009181999 0.009682976 5 1 0.000118936 -0.000297037 0.002381207 6 6 0.002862758 0.006297871 0.012094554 7 1 0.000754957 0.000193695 0.001920337 8 6 -0.001623767 0.004639677 0.010026270 9 1 -0.000170131 0.000045954 0.000435431 10 1 -0.000393727 0.000310918 0.000120072 11 6 0.003836917 0.006560865 -0.009547758 12 1 -0.000559673 -0.002497399 -0.006426062 13 1 -0.000726709 -0.004647753 -0.008495263 14 6 0.002411042 -0.008606785 -0.015203910 15 1 0.002575307 0.001740807 -0.008293377 16 1 -0.000686609 0.001952858 -0.001633529 ------------------------------------------------------------------- Cartesian Forces: Max 0.015203910 RMS 0.005356101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009607973 RMS 0.002152082 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00543 0.00368 0.00395 0.00489 0.00744 Eigenvalues --- 0.00985 0.01097 0.01379 0.01384 0.01598 Eigenvalues --- 0.01672 0.01883 0.02042 0.02522 0.02669 Eigenvalues --- 0.02772 0.03633 0.04302 0.04600 0.04719 Eigenvalues --- 0.05231 0.05659 0.06186 0.06491 0.07432 Eigenvalues --- 0.08728 0.09430 0.13198 0.23950 0.29226 Eigenvalues --- 0.31315 0.32737 0.34182 0.34250 0.36511 Eigenvalues --- 0.37236 0.37570 0.37699 0.39411 0.46795 Eigenvalues --- 0.50891 0.53672 Eigenvectors required to have negative eigenvalues: R15 R4 R5 R12 R11 1 0.54088 0.43284 0.25194 0.21088 0.20290 R8 D38 D28 D32 D8 1 0.18818 0.16880 -0.14114 -0.14105 -0.13802 RFO step: Lambda0=1.523173185D-02 Lambda=-1.19226357D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02968330 RMS(Int)= 0.00095981 Iteration 2 RMS(Cart)= 0.00073102 RMS(Int)= 0.00060905 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00060905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05397 0.00005 0.00000 0.00029 0.00029 2.05427 R2 2.04721 -0.00027 0.00000 -0.00242 -0.00259 2.04462 R3 2.58266 -0.00473 0.00000 0.01208 0.01285 2.59552 R4 4.58121 0.00869 0.00000 -0.13226 -0.13256 4.44865 R5 4.32032 0.00657 0.00000 -0.01914 -0.01915 4.30118 R6 2.05644 -0.00003 0.00000 -0.00049 -0.00049 2.05596 R7 2.69094 0.00757 0.00000 -0.01241 -0.01184 2.67911 R8 4.90571 0.00888 0.00000 0.06282 0.06302 4.96873 R9 2.05809 -0.00009 0.00000 -0.00048 -0.00048 2.05761 R10 2.57797 -0.00358 0.00000 0.01414 0.01533 2.59331 R11 5.08094 0.00843 0.00000 0.03018 0.02993 5.11087 R12 4.70532 0.00883 0.00000 0.05089 0.05143 4.75675 R13 2.04748 -0.00011 0.00000 -0.00066 -0.00066 2.04683 R14 2.05180 0.00002 0.00000 0.00011 0.00011 2.05191 R15 4.47341 0.00961 0.00000 -0.17959 -0.18038 4.29302 R16 2.04349 0.00108 0.00000 0.00029 0.00030 2.04379 R17 2.03816 0.00113 0.00000 -0.00127 -0.00188 2.03628 R18 2.56795 0.00095 0.00000 0.01759 0.01702 2.58497 R19 2.04150 0.00084 0.00000 -0.00220 -0.00274 2.03876 R20 2.05296 -0.00037 0.00000 -0.00025 -0.00025 2.05272 A1 1.99646 0.00074 0.00000 -0.00206 -0.00221 1.99425 A2 2.09885 0.00052 0.00000 -0.00236 -0.00202 2.09683 A3 1.86537 -0.00018 0.00000 -0.02479 -0.02520 1.84018 A4 2.18231 -0.00126 0.00000 -0.00193 -0.00399 2.17832 A5 1.37592 -0.00160 0.00000 0.00964 0.00950 1.38542 A6 1.58247 0.00133 0.00000 0.06398 0.06477 1.64724 A7 1.63593 0.00179 0.00000 -0.01513 -0.01513 1.62080 A8 2.06466 -0.00080 0.00000 -0.00120 -0.00103 2.06363 A9 2.15352 0.00102 0.00000 -0.01418 -0.01511 2.13841 A10 1.15323 -0.00006 0.00000 -0.05947 -0.05922 1.09401 A11 2.05167 -0.00024 0.00000 0.00827 0.00812 2.05978 A12 1.63389 0.00080 0.00000 0.01589 0.01570 1.64959 A13 1.78173 -0.00084 0.00000 0.00222 0.00190 1.78363 A14 2.04144 0.00026 0.00000 0.00921 0.00884 2.05027 A15 2.15825 0.00108 0.00000 -0.01827 -0.01957 2.13868 A16 1.58209 -0.00066 0.00000 -0.00058 -0.00070 1.58140 A17 1.75082 -0.00058 0.00000 -0.00386 -0.00443 1.74639 A18 2.06842 -0.00121 0.00000 0.00004 0.00043 2.06885 A19 1.92825 0.00062 0.00000 0.03251 0.03210 1.96035 A20 1.51602 0.00115 0.00000 0.03631 0.03612 1.55214 A21 1.28992 -0.00009 0.00000 -0.07798 -0.07778 1.21213 A22 2.13727 -0.00133 0.00000 -0.00955 -0.01191 2.12536 A23 2.11815 0.00093 0.00000 -0.00165 -0.00198 2.11617 A24 2.01293 0.00031 0.00000 -0.00223 -0.00272 2.01021 A25 1.54282 -0.00084 0.00000 -0.00164 -0.00181 1.54100 A26 1.80241 0.00024 0.00000 -0.00918 -0.00978 1.79263 A27 1.50903 0.00040 0.00000 0.03899 0.03934 1.54837 A28 1.31739 -0.00062 0.00000 0.01109 0.01099 1.32839 A29 1.89787 -0.00035 0.00000 -0.00568 -0.00610 1.89177 A30 2.06385 -0.00129 0.00000 0.00487 0.00389 2.06774 A31 2.13245 0.00037 0.00000 -0.00420 -0.00408 2.12836 A32 2.08663 0.00092 0.00000 -0.00177 -0.00207 2.08456 A33 1.49740 -0.00090 0.00000 -0.04410 -0.04400 1.45340 A34 1.55648 -0.00022 0.00000 -0.01249 -0.01257 1.54392 A35 1.63478 0.00051 0.00000 0.00220 0.00228 1.63706 A36 2.00310 -0.00074 0.00000 0.06480 0.06421 2.06731 A37 1.90143 0.00058 0.00000 0.00980 0.00979 1.91123 A38 1.45457 -0.00136 0.00000 0.00843 0.00777 1.46233 A39 1.47346 0.00098 0.00000 0.06359 0.06450 1.53796 A40 2.09839 0.00026 0.00000 -0.00643 -0.00745 2.09094 A41 2.12578 0.00088 0.00000 -0.00625 -0.00792 2.11786 A42 2.04968 -0.00122 0.00000 0.00057 -0.00069 2.04899 D1 1.48055 -0.00100 0.00000 -0.03133 -0.03147 1.44908 D2 -1.77453 -0.00092 0.00000 -0.09611 -0.09636 -1.87088 D3 -0.32792 -0.00006 0.00000 -0.00824 -0.00792 -0.33583 D4 -0.08204 0.00030 0.00000 -0.01726 -0.01741 -0.09945 D5 -3.04435 0.00048 0.00000 0.02922 0.02847 -3.01588 D6 -1.49164 -0.00110 0.00000 -0.00115 -0.00085 -1.49249 D7 -3.10395 0.00022 0.00000 0.05103 0.05105 -3.05290 D8 0.21693 0.00040 0.00000 0.09752 0.09693 0.31386 D9 1.76964 -0.00118 0.00000 0.06715 0.06761 1.83725 D10 1.83881 0.00104 0.00000 -0.00703 -0.00657 1.83224 D11 -1.12350 0.00122 0.00000 0.03946 0.03931 -1.08419 D12 0.42921 -0.00035 0.00000 0.00909 0.00999 0.43920 D13 -1.21172 0.00057 0.00000 0.01452 0.01448 -1.19724 D14 0.88948 -0.00079 0.00000 0.00407 0.00395 0.89343 D15 2.92727 0.00007 0.00000 0.00563 0.00518 2.93245 D16 0.74882 0.00096 0.00000 0.01693 0.01663 0.76545 D17 2.85002 -0.00039 0.00000 0.00648 0.00610 2.85612 D18 -1.39537 0.00047 0.00000 0.00805 0.00733 -1.38805 D19 2.94194 -0.00044 0.00000 -0.00129 -0.00147 2.94047 D20 -1.24005 -0.00179 0.00000 -0.01174 -0.01200 -1.25205 D21 0.79774 -0.00093 0.00000 -0.01017 -0.01077 0.78697 D22 0.78991 0.00132 0.00000 0.00035 -0.00051 0.78940 D23 2.93267 -0.00029 0.00000 -0.03227 -0.03183 2.90084 D24 -0.02002 -0.00092 0.00000 0.02344 0.02318 0.00316 D25 0.95216 -0.00069 0.00000 -0.07135 -0.07058 0.88159 D26 1.33171 -0.00136 0.00000 -0.07347 -0.07262 1.25909 D27 -0.03088 -0.00006 0.00000 0.01478 0.01483 -0.01605 D28 -2.98357 -0.00068 0.00000 0.07049 0.06984 -2.91373 D29 -2.01139 -0.00046 0.00000 -0.02430 -0.02392 -2.03531 D30 -1.63184 -0.00112 0.00000 -0.02642 -0.02596 -1.65780 D31 1.72542 0.00032 0.00000 0.03727 0.03703 1.76244 D32 -1.22727 -0.00031 0.00000 0.09299 0.09204 -1.13524 D33 -0.25509 -0.00008 0.00000 -0.00181 -0.00172 -0.25681 D34 0.12446 -0.00074 0.00000 -0.00392 -0.00376 0.12069 D35 -1.20949 -0.00147 0.00000 0.02370 0.02423 -1.18526 D36 2.98898 -0.00022 0.00000 0.02198 0.02218 3.01116 D37 0.90895 -0.00003 0.00000 0.00850 0.00881 0.91776 D38 -0.29502 -0.00059 0.00000 -0.10743 -0.10664 -0.40166 D39 3.03948 -0.00007 0.00000 -0.02076 -0.01984 3.01964 D40 3.03821 -0.00138 0.00000 -0.05179 -0.05190 2.98631 D41 0.08952 -0.00086 0.00000 0.03488 0.03491 0.12443 D42 -1.89760 0.00047 0.00000 -0.05633 -0.05699 -1.95459 D43 1.43690 0.00099 0.00000 0.03034 0.02982 1.46672 D44 -0.11192 0.00069 0.00000 0.00430 0.00419 -0.10773 D45 -2.34013 -0.00035 0.00000 -0.01801 -0.01851 -2.35863 D46 -2.19287 0.00056 0.00000 -0.01271 -0.01280 -2.20566 D47 1.86212 -0.00048 0.00000 -0.03501 -0.03550 1.82662 D48 1.03528 0.00089 0.00000 -0.00044 0.00083 1.03611 D49 3.12487 0.00076 0.00000 -0.00387 -0.00379 3.12108 D50 -1.08968 -0.00043 0.00000 -0.01658 -0.01605 -1.10573 D51 3.05409 0.00103 0.00000 -0.00390 -0.00318 3.05092 D52 -1.13951 0.00089 0.00000 -0.00733 -0.00780 -1.14730 D53 0.92913 -0.00030 0.00000 -0.02004 -0.02005 0.90908 D54 -0.32292 0.00029 0.00000 -0.00891 -0.00911 -0.33203 D55 -1.56971 0.00046 0.00000 -0.04351 -0.04379 -1.61350 D56 1.59628 0.00019 0.00000 0.00886 0.00851 1.60479 D57 0.52123 -0.00174 0.00000 -0.00268 -0.00364 0.51759 D58 1.87888 -0.00115 0.00000 0.04888 0.04843 1.92730 D59 -1.28645 -0.00089 0.00000 -0.00211 -0.00257 -1.28902 D60 -0.30070 0.00134 0.00000 0.00172 0.00268 -0.29801 D61 0.17021 -0.00075 0.00000 -0.00044 -0.00133 0.16888 D62 -1.45871 0.00046 0.00000 -0.01419 -0.01380 -1.47251 D63 1.83305 0.00121 0.00000 0.08253 0.08250 1.91555 D64 -2.00839 0.00092 0.00000 -0.04162 -0.04086 -2.04925 D65 -1.53748 -0.00117 0.00000 -0.04378 -0.04488 -1.58236 D66 3.11678 0.00003 0.00000 -0.05753 -0.05734 3.05944 D67 0.12535 0.00079 0.00000 0.03920 0.03895 0.16431 D68 1.15791 0.00067 0.00000 0.01132 0.01185 1.16976 D69 1.62882 -0.00142 0.00000 0.00916 0.00784 1.63666 D70 -0.00011 -0.00022 0.00000 -0.00459 -0.00463 -0.00473 D71 -2.99154 0.00054 0.00000 0.09214 0.09167 -2.89986 Item Value Threshold Converged? Maximum Force 0.009608 0.000450 NO RMS Force 0.002152 0.000300 NO Maximum Displacement 0.126260 0.001800 NO RMS Displacement 0.029852 0.001200 NO Predicted change in Energy= 1.284103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676007 1.198324 0.116849 2 1 0 -3.398223 0.392445 0.013481 3 1 0 -1.643497 0.875879 0.092270 4 6 0 -3.095312 2.460290 0.460496 5 1 0 -4.165010 2.645929 0.530882 6 6 0 -2.223697 3.578417 0.464302 7 1 0 -2.675575 4.567358 0.522355 8 6 0 -0.898370 3.482320 0.121471 9 1 0 -0.359375 2.544958 0.184838 10 1 0 -0.276534 4.366961 0.022756 11 6 0 -2.086615 1.797300 -2.082182 12 1 0 -1.588898 0.842401 -2.182913 13 1 0 -3.163946 1.818253 -2.088325 14 6 0 -1.391562 2.974608 -2.037216 15 1 0 -1.925374 3.911836 -2.012781 16 1 0 -0.327257 3.010976 -2.251396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087071 0.000000 3 H 1.081967 1.821807 0.000000 4 C 1.373488 2.137185 2.180302 0.000000 5 H 2.117572 2.435951 3.111830 1.087966 0.000000 6 C 2.447479 3.425372 2.789042 1.417722 2.154684 7 H 3.393350 4.267444 3.857095 2.149359 2.431127 8 C 2.894245 3.975960 2.711016 2.446638 3.396779 9 H 2.680453 3.727905 2.107929 2.751092 3.822669 10 H 3.975750 5.053890 3.749810 3.431110 4.282568 11 C 2.354122 2.843543 2.402834 2.814646 3.444996 12 H 2.568539 2.881018 2.276084 3.445933 4.153763 13 H 2.342048 2.550569 2.820430 2.629336 2.923598 14 C 3.073269 3.860002 3.000474 3.066896 3.794097 15 H 3.530144 4.319854 3.705095 3.097230 3.617832 16 H 3.796171 4.627873 3.432768 3.914044 4.754227 6 7 8 9 10 6 C 0.000000 7 H 1.088838 0.000000 8 C 1.372319 2.120489 0.000000 9 H 2.149845 3.093348 1.083134 0.000000 10 H 2.146674 2.458690 1.085824 1.831073 0.000000 11 C 3.110587 3.847559 3.017832 2.946477 3.782898 12 H 3.859599 4.730185 3.571581 3.164913 4.360023 13 H 3.240085 3.822530 3.575634 3.682525 4.392007 14 C 2.704557 3.276728 2.271771 2.487475 2.724962 15 H 2.517162 2.723862 2.407126 3.024935 2.658802 16 H 3.360579 3.953558 2.485726 2.480612 2.648214 11 12 13 14 15 11 C 0.000000 12 H 1.081527 0.000000 13 H 1.077553 1.855266 0.000000 14 C 1.367909 2.146271 2.116865 0.000000 15 H 2.121810 3.092506 2.433692 1.078865 0.000000 16 H 2.144057 2.509810 3.081556 1.086250 1.849990 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 0.748630 1.369486 0.517922 2 1 0 0.878276 2.440184 0.381837 3 1 0 0.290312 1.093105 1.458246 4 6 0 1.328302 0.487411 -0.360937 5 1 0 1.832578 0.890042 -1.236873 6 6 0 1.072664 -0.906520 -0.321692 7 1 0 1.382837 -1.498477 -1.181312 8 6 0 0.224673 -1.475899 0.594813 9 1 0 -0.005110 -0.992553 1.536489 10 1 0 -0.043629 -2.526478 0.537282 11 6 0 -1.449190 0.909644 -0.189202 12 1 0 -1.813944 1.455750 0.670113 13 1 0 -1.024729 1.465579 -1.008890 14 6 0 -1.592354 -0.446298 -0.299211 15 1 0 -1.284376 -0.946324 -1.204237 16 1 0 -2.208563 -1.007771 0.397190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2051530 3.6644755 2.3760579 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2780959376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 0.003984 0.015574 -0.016323 Ang= 2.63 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.485757774 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007831459 -0.000846371 0.006273747 2 1 -0.000000557 0.000094575 -0.000188791 3 1 0.000276278 0.002293641 0.005900850 4 6 0.002155052 -0.005948329 0.006612591 5 1 0.000081488 -0.000133079 0.002967601 6 6 0.000200215 0.004343983 0.008883403 7 1 0.000585334 0.000113283 0.002319390 8 6 -0.000229657 0.003062361 0.008005660 9 1 0.000689230 0.000315840 0.001046684 10 1 -0.000319500 0.000323038 0.000484827 11 6 0.001205511 0.003992363 -0.004235577 12 1 -0.000762583 -0.002153436 -0.006616176 13 1 -0.001078490 -0.004567346 -0.009803229 14 6 0.003705047 -0.004964347 -0.010744058 15 1 0.001934466 0.002311891 -0.009666009 16 1 -0.000610377 0.001761934 -0.001240913 ------------------------------------------------------------------- Cartesian Forces: Max 0.010744058 RMS 0.004274883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008432352 RMS 0.001825036 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00870 0.00305 0.00399 0.00479 0.00732 Eigenvalues --- 0.00973 0.01094 0.01372 0.01376 0.01606 Eigenvalues --- 0.01659 0.01873 0.02041 0.02502 0.02666 Eigenvalues --- 0.02921 0.03611 0.04273 0.04581 0.04696 Eigenvalues --- 0.05203 0.05577 0.06131 0.06447 0.07397 Eigenvalues --- 0.08550 0.09327 0.12821 0.23901 0.29206 Eigenvalues --- 0.31277 0.32725 0.34175 0.34248 0.36435 Eigenvalues --- 0.37231 0.37569 0.37698 0.39410 0.46367 Eigenvalues --- 0.50256 0.53428 Eigenvectors required to have negative eigenvalues: R15 R4 R11 R5 D38 1 0.53816 0.43761 0.21239 0.20908 0.18249 D8 D9 D71 D2 D42 1 -0.16485 -0.15594 -0.15005 0.14371 0.14021 RFO step: Lambda0=9.261927709D-03 Lambda=-1.27761301D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.02457437 RMS(Int)= 0.00096128 Iteration 2 RMS(Cart)= 0.00070028 RMS(Int)= 0.00062059 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00062059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05427 -0.00005 0.00000 -0.00043 -0.00043 2.05383 R2 2.04462 0.00005 0.00000 -0.00191 -0.00194 2.04268 R3 2.59552 -0.00322 0.00000 0.00795 0.00820 2.60371 R4 4.44865 0.00698 0.00000 -0.10666 -0.10746 4.34119 R5 4.30118 0.00604 0.00000 0.03249 0.03312 4.33430 R6 2.05596 0.00009 0.00000 0.00025 0.00025 2.05621 R7 2.67911 0.00543 0.00000 -0.00602 -0.00589 2.67322 R8 4.96873 0.00780 0.00000 0.11865 0.11872 5.08744 R9 2.05761 -0.00002 0.00000 -0.00019 -0.00019 2.05742 R10 2.59331 -0.00167 0.00000 0.01263 0.01328 2.60659 R11 5.11087 0.00615 0.00000 0.02290 0.02246 5.13333 R12 4.75675 0.00843 0.00000 0.12016 0.12029 4.87704 R13 2.04683 0.00013 0.00000 0.00067 0.00067 2.04749 R14 2.05191 0.00004 0.00000 0.00027 0.00027 2.05218 R15 4.29302 0.00818 0.00000 -0.13242 -0.13266 4.16036 R16 2.04379 0.00102 0.00000 0.00309 0.00325 2.04704 R17 2.03628 0.00113 0.00000 -0.00021 -0.00008 2.03620 R18 2.58497 0.00376 0.00000 0.02179 0.02166 2.60664 R19 2.03876 0.00126 0.00000 -0.00088 -0.00082 2.03794 R20 2.05272 -0.00029 0.00000 -0.00084 -0.00084 2.05188 A1 1.99425 0.00056 0.00000 0.00398 0.00375 1.99800 A2 2.09683 0.00075 0.00000 0.00088 0.00066 2.09749 A3 1.84018 0.00001 0.00000 -0.01393 -0.01451 1.82566 A4 2.17832 -0.00135 0.00000 -0.01729 -0.01970 2.15861 A5 1.38542 -0.00080 0.00000 0.02616 0.02669 1.41211 A6 1.64724 0.00064 0.00000 0.05017 0.05098 1.69823 A7 1.62080 0.00086 0.00000 -0.03324 -0.03359 1.58721 A8 2.06363 -0.00061 0.00000 0.00107 0.00151 2.06514 A9 2.13841 0.00133 0.00000 -0.00743 -0.00836 2.13005 A10 1.09401 0.00011 0.00000 -0.04564 -0.04579 1.04822 A11 2.05978 -0.00064 0.00000 0.00135 0.00153 2.06131 A12 1.64959 0.00069 0.00000 0.02290 0.02305 1.67264 A13 1.78363 -0.00029 0.00000 0.00044 0.00013 1.78376 A14 2.05027 0.00000 0.00000 0.00576 0.00566 2.05594 A15 2.13868 0.00125 0.00000 -0.01009 -0.01092 2.12776 A16 1.58140 -0.00019 0.00000 0.00056 0.00048 1.58188 A17 1.74639 -0.00015 0.00000 -0.00242 -0.00301 1.74338 A18 2.06885 -0.00097 0.00000 -0.00116 -0.00050 2.06835 A19 1.96035 0.00059 0.00000 0.03652 0.03609 1.99644 A20 1.55214 0.00085 0.00000 0.04006 0.04015 1.59229 A21 1.21213 0.00034 0.00000 -0.05949 -0.05935 1.15278 A22 2.12536 -0.00106 0.00000 -0.01267 -0.01493 2.11043 A23 2.11617 0.00087 0.00000 -0.00520 -0.00622 2.10995 A24 2.01021 -0.00001 0.00000 -0.00416 -0.00492 2.00529 A25 1.54100 -0.00001 0.00000 0.01246 0.01263 1.55363 A26 1.79263 0.00059 0.00000 0.00666 0.00654 1.79917 A27 1.54837 0.00017 0.00000 0.03414 0.03442 1.58278 A28 1.32839 0.00011 0.00000 0.03984 0.04004 1.36843 A29 1.89177 -0.00026 0.00000 -0.00208 -0.00258 1.88919 A30 2.06774 -0.00126 0.00000 -0.00921 -0.01149 2.05625 A31 2.12836 0.00041 0.00000 -0.00599 -0.00613 2.12223 A32 2.08456 0.00082 0.00000 0.00951 0.00879 2.09335 A33 1.45340 -0.00055 0.00000 -0.03888 -0.03881 1.41459 A34 1.54392 -0.00100 0.00000 -0.04719 -0.04704 1.49688 A35 1.63706 -0.00008 0.00000 -0.00169 -0.00160 1.63546 A36 2.06731 -0.00054 0.00000 0.05470 0.05448 2.12179 A37 1.91123 0.00025 0.00000 0.00896 0.00892 1.92014 A38 1.46233 -0.00006 0.00000 0.03762 0.03745 1.49978 A39 1.53796 0.00050 0.00000 0.05557 0.05622 1.59418 A40 2.09094 -0.00009 0.00000 -0.00559 -0.00732 2.08363 A41 2.11786 0.00099 0.00000 -0.00837 -0.00992 2.10794 A42 2.04899 -0.00114 0.00000 -0.01114 -0.01401 2.03498 D1 1.44908 -0.00041 0.00000 -0.01101 -0.01089 1.43819 D2 -1.87088 -0.00055 0.00000 -0.09039 -0.08976 -1.96065 D3 -0.33583 -0.00003 0.00000 -0.00631 -0.00598 -0.34181 D4 -0.09945 0.00050 0.00000 -0.00734 -0.00750 -0.10696 D5 -3.01588 0.00018 0.00000 0.01845 0.01826 -2.99762 D6 -1.49249 -0.00085 0.00000 -0.00717 -0.00717 -1.49966 D7 -3.05290 0.00068 0.00000 0.07625 0.07551 -2.97739 D8 0.31386 0.00036 0.00000 0.10204 0.10127 0.41513 D9 1.83725 -0.00067 0.00000 0.07642 0.07584 1.91310 D10 1.83224 0.00115 0.00000 0.00887 0.00903 1.84126 D11 -1.08419 0.00084 0.00000 0.03466 0.03479 -1.04940 D12 0.43920 -0.00019 0.00000 0.00905 0.00936 0.44856 D13 -1.19724 0.00051 0.00000 0.01288 0.01278 -1.18446 D14 0.89343 -0.00087 0.00000 -0.01357 -0.01337 0.88006 D15 2.93245 0.00005 0.00000 0.00660 0.00637 2.93881 D16 0.76545 0.00092 0.00000 0.02404 0.02360 0.78905 D17 2.85612 -0.00046 0.00000 -0.00240 -0.00256 2.85357 D18 -1.38805 0.00046 0.00000 0.01777 0.01718 -1.37086 D19 2.94047 -0.00054 0.00000 -0.00329 -0.00341 2.93706 D20 -1.25205 -0.00192 0.00000 -0.02974 -0.02957 -1.28161 D21 0.78697 -0.00100 0.00000 -0.00957 -0.00983 0.77715 D22 0.78940 0.00109 0.00000 0.00210 0.00092 0.79032 D23 2.90084 0.00030 0.00000 -0.01414 -0.01420 2.88665 D24 0.00316 -0.00089 0.00000 0.01179 0.01150 0.01467 D25 0.88159 -0.00028 0.00000 -0.05823 -0.05802 0.82357 D26 1.25909 -0.00060 0.00000 -0.06006 -0.06006 1.19903 D27 -0.01605 -0.00002 0.00000 0.01162 0.01151 -0.00454 D28 -2.91373 -0.00120 0.00000 0.03756 0.03721 -2.87652 D29 -2.03531 -0.00059 0.00000 -0.03247 -0.03231 -2.06762 D30 -1.65780 -0.00092 0.00000 -0.03429 -0.03436 -1.69216 D31 1.76244 0.00042 0.00000 0.03936 0.03939 1.80183 D32 -1.13524 -0.00077 0.00000 0.06530 0.06509 -1.07015 D33 -0.25681 -0.00016 0.00000 -0.00473 -0.00443 -0.26124 D34 0.12069 -0.00048 0.00000 -0.00655 -0.00648 0.11422 D35 -1.18526 -0.00143 0.00000 0.01772 0.01819 -1.16707 D36 3.01116 -0.00033 0.00000 0.01983 0.02034 3.03149 D37 0.91776 0.00020 0.00000 0.01158 0.01172 0.92949 D38 -0.40166 -0.00041 0.00000 -0.09761 -0.09734 -0.49900 D39 3.01964 0.00045 0.00000 -0.00101 -0.00098 3.01867 D40 2.98631 -0.00173 0.00000 -0.07231 -0.07227 2.91404 D41 0.12443 -0.00088 0.00000 0.02428 0.02409 0.14853 D42 -1.95459 0.00004 0.00000 -0.06013 -0.05993 -2.01452 D43 1.46672 0.00089 0.00000 0.03647 0.03643 1.50315 D44 -0.10773 0.00064 0.00000 0.00791 0.00789 -0.09985 D45 -2.35863 -0.00026 0.00000 -0.00898 -0.00860 -2.36724 D46 -2.20566 0.00057 0.00000 -0.00793 -0.00841 -2.21408 D47 1.82662 -0.00032 0.00000 -0.02482 -0.02490 1.80172 D48 1.03611 0.00107 0.00000 0.01174 0.01272 1.04883 D49 3.12108 0.00097 0.00000 0.01946 0.01937 3.14045 D50 -1.10573 -0.00024 0.00000 -0.00316 -0.00249 -1.10822 D51 3.05092 0.00110 0.00000 0.01089 0.01126 3.06218 D52 -1.14730 0.00100 0.00000 0.01861 0.01791 -1.12939 D53 0.90908 -0.00021 0.00000 -0.00401 -0.00395 0.90513 D54 -0.33203 0.00017 0.00000 -0.00897 -0.00886 -0.34089 D55 -1.61350 -0.00028 0.00000 -0.07614 -0.07541 -1.68892 D56 1.60479 0.00007 0.00000 0.00975 0.00942 1.61421 D57 0.51759 -0.00125 0.00000 -0.00773 -0.00791 0.50968 D58 1.92730 -0.00056 0.00000 0.05940 0.05862 1.98592 D59 -1.28902 -0.00092 0.00000 -0.02495 -0.02541 -1.31443 D60 -0.29801 0.00097 0.00000 0.00081 0.00138 -0.29663 D61 0.16888 -0.00052 0.00000 -0.00682 -0.00746 0.16142 D62 -1.47251 -0.00057 0.00000 -0.05581 -0.05561 -1.52811 D63 1.91555 0.00074 0.00000 0.06544 0.06513 1.98068 D64 -2.04925 0.00074 0.00000 -0.03813 -0.03748 -2.08674 D65 -1.58236 -0.00075 0.00000 -0.04576 -0.04633 -1.62868 D66 3.05944 -0.00079 0.00000 -0.09475 -0.09447 2.96497 D67 0.16431 0.00051 0.00000 0.02651 0.02627 0.19057 D68 1.16976 0.00119 0.00000 0.04937 0.05000 1.21976 D69 1.63666 -0.00031 0.00000 0.04174 0.04116 1.67781 D70 -0.00473 -0.00035 0.00000 -0.00725 -0.00699 -0.01172 D71 -2.89986 0.00096 0.00000 0.11401 0.11375 -2.78612 Item Value Threshold Converged? Maximum Force 0.008432 0.000450 NO RMS Force 0.001825 0.000300 NO Maximum Displacement 0.123634 0.001800 NO RMS Displacement 0.024731 0.001200 NO Predicted change in Energy=-1.540246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.680273 1.214318 0.085863 2 1 0 -3.400497 0.409608 -0.036392 3 1 0 -1.648534 0.892599 0.106862 4 6 0 -3.099361 2.463745 0.487980 5 1 0 -4.168368 2.645302 0.578627 6 6 0 -2.230790 3.580273 0.495639 7 1 0 -2.676247 4.569430 0.587779 8 6 0 -0.917625 3.485353 0.084319 9 1 0 -0.370965 2.554529 0.177435 10 1 0 -0.297796 4.371931 -0.011130 11 6 0 -2.078781 1.783748 -2.056881 12 1 0 -1.582075 0.829646 -2.184921 13 1 0 -3.154182 1.803379 -2.121356 14 6 0 -1.370413 2.966275 -2.006722 15 1 0 -1.902322 3.903678 -2.043678 16 1 0 -0.317022 2.994439 -2.268537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086842 0.000000 3 H 1.080939 1.822958 0.000000 4 C 1.377824 2.141291 2.172245 0.000000 5 H 2.122489 2.442581 3.105494 1.088098 0.000000 6 C 2.442887 3.421167 2.777366 1.414605 2.152967 7 H 3.392449 4.268283 3.847929 2.150091 2.434908 8 C 2.874810 3.954672 2.693902 2.442661 3.393723 9 H 2.671601 3.718127 2.097420 2.747512 3.819616 10 H 3.956782 5.032633 3.734189 3.426229 4.279064 11 C 2.297258 2.778051 2.379294 2.824941 3.471967 12 H 2.551563 2.845921 2.293611 3.480924 4.197942 13 H 2.333109 2.519989 2.839270 2.692159 3.004549 14 C 3.027210 3.813133 2.974007 3.076578 3.823036 15 H 3.517501 4.299099 3.708885 3.148904 3.687134 16 H 3.781136 4.601265 3.439938 3.952396 4.802199 6 7 8 9 10 6 C 0.000000 7 H 1.088738 0.000000 8 C 1.379346 2.126369 0.000000 9 H 2.147640 3.089099 1.083487 0.000000 10 H 2.149419 2.460635 1.085964 1.828623 0.000000 11 C 3.125055 3.887314 2.971275 2.915974 3.749092 12 H 3.895149 4.782369 3.555801 3.165870 4.350003 13 H 3.295249 3.901137 3.563176 3.687134 4.382859 14 C 2.716442 3.317641 2.201570 2.437000 2.666226 15 H 2.580817 2.822543 2.381805 3.016389 2.631542 16 H 3.412680 4.025554 2.477429 2.485802 2.644568 11 12 13 14 15 11 C 0.000000 12 H 1.083245 0.000000 13 H 1.077511 1.850329 0.000000 14 C 1.379373 2.154469 2.132440 0.000000 15 H 2.127302 3.093894 2.446312 1.078433 0.000000 16 H 2.148107 2.508720 3.080546 1.085806 1.841319 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 0.663875 1.388050 0.502585 2 1 0 0.743499 2.462416 0.358976 3 1 0 0.238266 1.093367 1.451505 4 6 0 1.340805 0.525681 -0.331972 5 1 0 1.866621 0.942544 -1.188534 6 6 0 1.134338 -0.873233 -0.293001 7 1 0 1.508980 -1.465154 -1.126442 8 6 0 0.229906 -1.452964 0.572165 9 1 0 -0.009094 -0.988246 1.521301 10 1 0 0.001015 -2.512804 0.511605 11 6 0 -1.460423 0.865824 -0.198865 12 1 0 -1.883954 1.405495 0.639465 13 1 0 -1.092244 1.440648 -1.032563 14 6 0 -1.557238 -0.506565 -0.298096 15 1 0 -1.272117 -0.991990 -1.217925 16 1 0 -2.208553 -1.067029 0.365713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2710734 3.6915644 2.3800572 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7036801624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.001314 0.008692 -0.016278 Ang= 2.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.487421771 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0055 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 -0.003982559 -0.002693180 0.001961591 2 1 0.000219456 -0.000120019 0.000123727 3 1 0.000838547 0.000695036 0.005555689 4 6 0.002489075 0.001892961 0.004828523 5 1 0.000155677 -0.000070553 0.002901464 6 6 -0.005230343 0.001274287 0.007052325 7 1 0.000256949 -0.000117352 0.002222485 8 6 0.001977359 0.000130779 0.003288099 9 1 0.001396033 0.000373919 0.001045960 10 1 -0.000172732 0.000311811 0.000424093 11 6 -0.000838050 0.000203315 0.001133860 12 1 -0.000680840 -0.000878003 -0.005734637 13 1 -0.001053205 -0.002966505 -0.009690742 14 6 0.003640096 -0.001452264 -0.005697903 15 1 0.000895664 0.002484335 -0.008947373 16 1 0.000088874 0.000931432 -0.000467160 ------------------------------------------------------------------- Cartesian Forces: Max 0.009690742 RMS 0.003157380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006797546 RMS 0.001292875 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01846 0.00385 0.00460 0.00685 0.00818 Eigenvalues --- 0.00975 0.01156 0.01371 0.01389 0.01613 Eigenvalues --- 0.01677 0.01863 0.02035 0.02487 0.02635 Eigenvalues --- 0.03011 0.03586 0.04248 0.04555 0.04668 Eigenvalues --- 0.05175 0.05477 0.06081 0.06408 0.07358 Eigenvalues --- 0.08381 0.09254 0.12463 0.23858 0.29217 Eigenvalues --- 0.31264 0.32769 0.34168 0.34246 0.36310 Eigenvalues --- 0.37226 0.37567 0.37697 0.39409 0.45953 Eigenvalues --- 0.49635 0.53224 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D38 R5 1 0.53812 0.43142 0.20182 0.18283 0.17961 D8 D9 D71 D2 D42 1 -0.16980 -0.16633 -0.16151 0.14411 0.14380 RFO step: Lambda0=1.544927241D-03 Lambda=-8.35808046D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.02323731 RMS(Int)= 0.00073056 Iteration 2 RMS(Cart)= 0.00051911 RMS(Int)= 0.00043653 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00043653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05383 -0.00007 0.00000 -0.00069 -0.00069 2.05315 R2 2.04268 0.00060 0.00000 0.00090 0.00099 2.04367 R3 2.60371 0.00075 0.00000 0.00631 0.00615 2.60986 R4 4.34119 0.00407 0.00000 -0.03128 -0.03202 4.30917 R5 4.33430 0.00443 0.00000 0.08029 0.08096 4.41525 R6 2.05621 0.00008 0.00000 0.00067 0.00067 2.05687 R7 2.67322 0.00043 0.00000 -0.00774 -0.00788 2.66534 R8 5.08744 0.00645 0.00000 0.16087 0.16080 5.24824 R9 2.05742 -0.00002 0.00000 -0.00028 -0.00028 2.05713 R10 2.60659 0.00178 0.00000 0.01199 0.01217 2.61875 R11 5.13333 0.00425 0.00000 0.05360 0.05324 5.18657 R12 4.87704 0.00680 0.00000 0.17318 0.17315 5.05018 R13 2.04749 0.00047 0.00000 0.00186 0.00186 2.04936 R14 2.05218 0.00012 0.00000 0.00075 0.00075 2.05292 R15 4.16036 0.00446 0.00000 -0.04074 -0.04067 4.11970 R16 2.04704 0.00049 0.00000 0.00352 0.00358 2.05061 R17 2.03620 0.00112 0.00000 0.00352 0.00422 2.04042 R18 2.60664 0.00429 0.00000 0.01846 0.01859 2.62523 R19 2.03794 0.00176 0.00000 0.00291 0.00322 2.04116 R20 2.05188 0.00022 0.00000 -0.00022 -0.00022 2.05165 A1 1.99800 0.00017 0.00000 0.00432 0.00398 2.00198 A2 2.09749 0.00066 0.00000 0.00312 0.00269 2.10018 A3 1.82566 0.00010 0.00000 -0.00206 -0.00253 1.82313 A4 2.15861 -0.00093 0.00000 -0.02222 -0.02334 2.13527 A5 1.41211 0.00007 0.00000 0.02829 0.02885 1.44096 A6 1.69823 0.00002 0.00000 0.02660 0.02701 1.72524 A7 1.58721 -0.00018 0.00000 -0.03271 -0.03297 1.55424 A8 2.06514 -0.00019 0.00000 0.00208 0.00222 2.06736 A9 2.13005 0.00105 0.00000 0.00192 0.00155 2.13160 A10 1.04822 -0.00004 0.00000 -0.02190 -0.02230 1.02593 A11 2.06131 -0.00072 0.00000 -0.00266 -0.00249 2.05882 A12 1.67264 0.00062 0.00000 0.02802 0.02832 1.70096 A13 1.78376 0.00022 0.00000 0.00015 0.00000 1.78376 A14 2.05594 -0.00021 0.00000 0.00404 0.00406 2.06000 A15 2.12776 0.00070 0.00000 -0.00472 -0.00512 2.12264 A16 1.58188 0.00035 0.00000 -0.00078 -0.00091 1.58096 A17 1.74338 0.00031 0.00000 -0.00378 -0.00413 1.73924 A18 2.06835 -0.00021 0.00000 0.00034 0.00072 2.06907 A19 1.99644 0.00054 0.00000 0.03368 0.03335 2.02979 A20 1.59229 0.00058 0.00000 0.04011 0.04030 1.63260 A21 1.15278 0.00021 0.00000 -0.03773 -0.03783 1.11495 A22 2.11043 -0.00020 0.00000 -0.00584 -0.00674 2.10369 A23 2.10995 0.00027 0.00000 -0.00707 -0.00761 2.10234 A24 2.00529 -0.00030 0.00000 -0.00703 -0.00739 1.99790 A25 1.55363 0.00049 0.00000 0.00603 0.00610 1.55973 A26 1.79917 0.00044 0.00000 0.00883 0.00887 1.80804 A27 1.58278 0.00003 0.00000 0.02163 0.02187 1.60465 A28 1.36843 0.00078 0.00000 0.05512 0.05538 1.42381 A29 1.88919 -0.00021 0.00000 0.00119 0.00074 1.88993 A30 2.05625 -0.00071 0.00000 -0.01780 -0.01983 2.03642 A31 2.12223 0.00031 0.00000 -0.00802 -0.00837 2.11386 A32 2.09335 0.00028 0.00000 0.01292 0.01170 2.10505 A33 1.41459 -0.00007 0.00000 -0.02328 -0.02337 1.39122 A34 1.49688 -0.00117 0.00000 -0.06079 -0.06035 1.43653 A35 1.63546 -0.00051 0.00000 -0.00727 -0.00710 1.62836 A36 2.12179 -0.00014 0.00000 0.02064 0.02045 2.14224 A37 1.92014 -0.00014 0.00000 0.00071 0.00070 1.92084 A38 1.49978 0.00100 0.00000 0.04600 0.04603 1.54581 A39 1.59418 -0.00009 0.00000 0.02552 0.02573 1.61991 A40 2.08363 -0.00040 0.00000 -0.00570 -0.00666 2.07696 A41 2.10794 0.00075 0.00000 -0.00402 -0.00439 2.10355 A42 2.03498 -0.00067 0.00000 -0.01656 -0.01817 2.01681 D1 1.43819 0.00021 0.00000 0.00896 0.00908 1.44727 D2 -1.96065 -0.00011 0.00000 -0.05433 -0.05362 -2.01426 D3 -0.34181 0.00008 0.00000 -0.00068 -0.00054 -0.34235 D4 -0.10696 0.00046 0.00000 0.00664 0.00660 -0.10036 D5 -2.99762 -0.00008 0.00000 0.00086 0.00100 -2.99662 D6 -1.49966 -0.00046 0.00000 -0.01480 -0.01509 -1.51475 D7 -2.97739 0.00089 0.00000 0.07348 0.07284 -2.90455 D8 0.41513 0.00035 0.00000 0.06771 0.06724 0.48237 D9 1.91310 -0.00004 0.00000 0.05204 0.05115 1.96425 D10 1.84126 0.00084 0.00000 0.02327 0.02312 1.86438 D11 -1.04940 0.00030 0.00000 0.01749 0.01752 -1.03188 D12 0.44856 -0.00009 0.00000 0.00183 0.00143 0.44999 D13 -1.18446 0.00037 0.00000 0.00897 0.00871 -1.17576 D14 0.88006 -0.00044 0.00000 -0.01952 -0.01924 0.86082 D15 2.93881 0.00007 0.00000 0.00860 0.00856 2.94738 D16 0.78905 0.00055 0.00000 0.01965 0.01927 0.80832 D17 2.85357 -0.00026 0.00000 -0.00884 -0.00867 2.84490 D18 -1.37086 0.00026 0.00000 0.01928 0.01913 -1.35173 D19 2.93706 -0.00039 0.00000 -0.00436 -0.00442 2.93264 D20 -1.28161 -0.00120 0.00000 -0.03286 -0.03236 -1.31398 D21 0.77715 -0.00068 0.00000 -0.00474 -0.00456 0.77258 D22 0.79032 0.00049 0.00000 0.00119 0.00052 0.79084 D23 2.88665 0.00063 0.00000 0.00976 0.00944 2.89608 D24 0.01467 -0.00054 0.00000 0.01103 0.01072 0.02538 D25 0.82357 -0.00015 0.00000 -0.03032 -0.03040 0.79317 D26 1.19903 -0.00015 0.00000 -0.03545 -0.03596 1.16307 D27 -0.00454 0.00002 0.00000 0.00334 0.00322 -0.00133 D28 -2.87652 -0.00115 0.00000 0.00462 0.00450 -2.87203 D29 -2.06762 -0.00077 0.00000 -0.03673 -0.03662 -2.10424 D30 -1.69216 -0.00077 0.00000 -0.04187 -0.04218 -1.73434 D31 1.80183 0.00064 0.00000 0.03574 0.03599 1.83782 D32 -1.07015 -0.00053 0.00000 0.03702 0.03727 -1.03288 D33 -0.26124 -0.00015 0.00000 -0.00434 -0.00385 -0.26509 D34 0.11422 -0.00015 0.00000 -0.00947 -0.00941 0.10481 D35 -1.16707 -0.00068 0.00000 0.00944 0.00932 -1.15775 D36 3.03149 -0.00009 0.00000 0.01937 0.01966 3.05115 D37 0.92949 0.00042 0.00000 0.01342 0.01322 0.94271 D38 -0.49900 -0.00018 0.00000 -0.06064 -0.06070 -0.55970 D39 3.01867 0.00060 0.00000 0.00358 0.00336 3.02203 D40 2.91404 -0.00136 0.00000 -0.05990 -0.05990 2.85414 D41 0.14853 -0.00058 0.00000 0.00432 0.00416 0.15269 D42 -2.01452 -0.00038 0.00000 -0.03363 -0.03331 -2.04782 D43 1.50315 0.00040 0.00000 0.03059 0.03075 1.53390 D44 -0.09985 0.00039 0.00000 0.00838 0.00846 -0.09139 D45 -2.36724 -0.00008 0.00000 0.00754 0.00808 -2.35916 D46 -2.21408 0.00028 0.00000 -0.00545 -0.00580 -2.21987 D47 1.80172 -0.00019 0.00000 -0.00629 -0.00618 1.79554 D48 1.04883 0.00086 0.00000 0.02340 0.02370 1.07253 D49 3.14045 0.00079 0.00000 0.03483 0.03477 -3.10797 D50 -1.10822 0.00011 0.00000 0.01606 0.01642 -1.09180 D51 3.06218 0.00072 0.00000 0.01846 0.01848 3.08066 D52 -1.12939 0.00065 0.00000 0.02988 0.02955 -1.09984 D53 0.90513 -0.00003 0.00000 0.01112 0.01120 0.91633 D54 -0.34089 0.00006 0.00000 -0.00341 -0.00317 -0.34407 D55 -1.68892 -0.00092 0.00000 -0.07956 -0.07843 -1.76735 D56 1.61421 -0.00009 0.00000 0.01037 0.01003 1.62424 D57 0.50968 -0.00030 0.00000 -0.01024 -0.00952 0.50016 D58 1.98592 0.00034 0.00000 0.04967 0.04893 2.03485 D59 -1.31443 -0.00047 0.00000 -0.04067 -0.04097 -1.35539 D60 -0.29663 0.00019 0.00000 -0.00032 -0.00026 -0.29689 D61 0.16142 -0.00016 0.00000 -0.01282 -0.01320 0.14822 D62 -1.52811 -0.00113 0.00000 -0.06723 -0.06729 -1.59540 D63 1.98068 0.00002 0.00000 0.01817 0.01789 1.99857 D64 -2.08674 0.00016 0.00000 -0.02473 -0.02444 -2.11117 D65 -1.62868 -0.00019 0.00000 -0.03724 -0.03738 -1.66606 D66 2.96497 -0.00116 0.00000 -0.09164 -0.09147 2.87350 D67 0.19057 -0.00001 0.00000 -0.00625 -0.00629 0.18428 D68 1.21976 0.00109 0.00000 0.06991 0.07042 1.29019 D69 1.67781 0.00074 0.00000 0.05740 0.05748 1.73529 D70 -0.01172 -0.00023 0.00000 0.00300 0.00339 -0.00833 D71 -2.78612 0.00092 0.00000 0.08840 0.08857 -2.69754 Item Value Threshold Converged? Maximum Force 0.006798 0.000450 NO RMS Force 0.001293 0.000300 NO Maximum Displacement 0.120410 0.001800 NO RMS Displacement 0.023296 0.001200 NO Predicted change in Energy=-3.361228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.687031 1.220734 0.074161 2 1 0 -3.406663 0.416463 -0.051196 3 1 0 -1.656189 0.899470 0.135123 4 6 0 -3.100155 2.464777 0.508978 5 1 0 -4.166956 2.644057 0.629475 6 6 0 -2.236560 3.579839 0.521899 7 1 0 -2.677408 4.566833 0.650431 8 6 0 -0.929864 3.492031 0.068876 9 1 0 -0.369829 2.569750 0.177692 10 1 0 -0.315693 4.384004 -0.016877 11 6 0 -2.078337 1.776568 -2.051956 12 1 0 -1.582748 0.822460 -2.198903 13 1 0 -3.149733 1.791914 -2.185074 14 6 0 -1.354621 2.961344 -2.002492 15 1 0 -1.878812 3.899950 -2.107072 16 1 0 -0.304652 2.978059 -2.278179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086479 0.000000 3 H 1.081463 1.825423 0.000000 4 C 1.381080 2.145538 2.162173 0.000000 5 H 2.127064 2.450211 3.097082 1.088451 0.000000 6 C 2.443107 3.421188 2.769622 1.410435 2.147950 7 H 3.395374 4.271963 3.841612 2.148805 2.432337 8 C 2.871664 3.950705 2.693197 2.441128 3.392948 9 H 2.683280 3.729798 2.108642 2.752354 3.824632 10 H 3.954467 5.029578 3.736577 3.422453 4.275210 11 C 2.280315 2.759960 2.393915 2.841854 3.507840 12 H 2.558297 2.846778 2.336451 3.511745 4.242178 13 H 2.375812 2.551728 2.900076 2.777250 3.111684 14 C 3.019525 3.807211 2.985242 3.098540 3.864861 15 H 3.548126 4.323845 3.752317 3.224146 3.781740 16 H 3.781194 4.598228 3.459944 3.980772 4.845968 6 7 8 9 10 6 C 0.000000 7 H 1.088588 0.000000 8 C 1.385784 2.132444 0.000000 9 H 2.150220 3.088162 1.084473 0.000000 10 H 2.150975 2.460981 1.086359 1.825460 0.000000 11 C 3.146673 3.930314 2.959684 2.918813 3.747957 12 H 3.928533 4.830871 3.563100 3.189419 4.364774 13 H 3.370202 3.995417 3.591449 3.730356 4.410418 14 C 2.744614 3.371255 2.180049 2.424122 2.654430 15 H 2.672441 2.947255 2.408661 3.044111 2.654537 16 H 3.454685 4.090346 2.482684 2.490435 2.662759 11 12 13 14 15 11 C 0.000000 12 H 1.085137 0.000000 13 H 1.079743 1.842681 0.000000 14 C 1.389211 2.159964 2.150193 0.000000 15 H 2.133448 3.093062 2.462750 1.080136 0.000000 16 H 2.154232 2.507273 3.083844 1.085688 1.832250 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 0.615671 1.404196 0.491402 2 1 0 0.665226 2.479894 0.346988 3 1 0 0.231178 1.094560 1.453614 4 6 0 1.344384 0.557210 -0.320371 5 1 0 1.888554 0.984964 -1.160389 6 6 0 1.180252 -0.843140 -0.282873 7 1 0 1.604171 -1.429832 -1.095959 8 6 0 0.253227 -1.443817 0.553911 9 1 0 0.009292 -1.001518 1.513573 10 1 0 0.063608 -2.511545 0.489281 11 6 0 -1.481415 0.833156 -0.198513 12 1 0 -1.938562 1.364379 0.629945 13 1 0 -1.189852 1.425849 -1.052651 14 6 0 -1.548820 -0.551521 -0.288137 15 1 0 -1.312492 -1.027554 -1.228475 16 1 0 -2.200914 -1.115706 0.371549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2952643 3.6589099 2.3577898 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2002169764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.000031 0.001592 -0.012886 Ang= -1.49 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.490782956 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0058 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 -0.000201375 -0.002630766 -0.001785484 2 1 0.000193565 -0.000163065 0.000211719 3 1 0.000787814 -0.000344498 0.003829339 4 6 0.000342424 0.004964196 0.004384325 5 1 0.000180631 -0.000186050 0.002137877 6 6 -0.005132494 -0.000126792 0.004550969 7 1 0.000100556 -0.000254134 0.001727209 8 6 0.002027054 -0.001051302 -0.000341656 9 1 0.000995511 0.000347252 0.000519137 10 1 -0.000185938 0.000301018 0.000163381 11 6 -0.001236945 -0.001653500 0.003869015 12 1 -0.000373829 0.000113351 -0.003941300 13 1 0.000040900 -0.000950555 -0.007290195 14 6 0.001308677 -0.000014897 -0.002071527 15 1 0.000528359 0.001861810 -0.006285534 16 1 0.000625089 -0.000212068 0.000322725 ------------------------------------------------------------------- Cartesian Forces: Max 0.007290195 RMS 0.002371898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004532457 RMS 0.000839454 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02225 0.00378 0.00466 0.00699 0.00941 Eigenvalues --- 0.00967 0.01197 0.01367 0.01444 0.01610 Eigenvalues --- 0.01708 0.01861 0.02017 0.02483 0.02621 Eigenvalues --- 0.03029 0.03556 0.04239 0.04537 0.04645 Eigenvalues --- 0.05151 0.05398 0.06050 0.06386 0.07325 Eigenvalues --- 0.08290 0.09252 0.12200 0.23821 0.29200 Eigenvalues --- 0.31229 0.32792 0.34163 0.34245 0.36187 Eigenvalues --- 0.37223 0.37566 0.37697 0.39408 0.45655 Eigenvalues --- 0.49158 0.53094 Eigenvectors required to have negative eigenvalues: R15 R4 D38 R11 D8 1 0.52943 0.42286 0.18147 0.17880 -0.17777 D9 D71 R5 D66 D2 1 -0.16893 -0.16635 0.15437 0.15193 0.14939 RFO step: Lambda0=4.456298924D-07 Lambda=-4.09311811D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.02443527 RMS(Int)= 0.00040065 Iteration 2 RMS(Cart)= 0.00032262 RMS(Int)= 0.00019527 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05315 -0.00003 0.00000 -0.00034 -0.00034 2.05281 R2 2.04367 0.00072 0.00000 0.00261 0.00264 2.04631 R3 2.60986 0.00284 0.00000 0.00462 0.00443 2.61429 R4 4.30917 0.00144 0.00000 0.04083 0.04068 4.34985 R5 4.41525 0.00224 0.00000 0.08437 0.08461 4.49986 R6 2.05687 0.00003 0.00000 0.00022 0.00022 2.05710 R7 2.66534 -0.00128 0.00000 0.00441 0.00429 2.66962 R8 5.24824 0.00453 0.00000 0.17008 0.16996 5.41820 R9 2.05713 -0.00007 0.00000 0.00004 0.00004 2.05718 R10 2.61875 0.00235 0.00000 0.00365 0.00359 2.62234 R11 5.18657 0.00245 0.00000 0.08379 0.08374 5.27031 R12 5.05018 0.00432 0.00000 0.17450 0.17441 5.22459 R13 2.04936 0.00027 0.00000 0.00109 0.00109 2.05044 R14 2.05292 0.00013 0.00000 0.00061 0.00061 2.05353 R15 4.11970 0.00106 0.00000 0.05942 0.05955 4.17924 R16 2.05061 0.00003 0.00000 0.00166 0.00166 2.05227 R17 2.04042 0.00044 0.00000 0.00203 0.00236 2.04278 R18 2.62523 0.00208 0.00000 0.00401 0.00414 2.62936 R19 2.04116 0.00154 0.00000 0.00420 0.00437 2.04554 R20 2.05165 0.00052 0.00000 0.00056 0.00056 2.05221 A1 2.00198 -0.00007 0.00000 0.00191 0.00178 2.00377 A2 2.10018 0.00025 0.00000 0.00083 0.00050 2.10068 A3 1.82313 0.00008 0.00000 0.00651 0.00639 1.82953 A4 2.13527 -0.00033 0.00000 -0.01280 -0.01288 2.12238 A5 1.44096 0.00038 0.00000 0.00703 0.00716 1.44812 A6 1.72524 -0.00004 0.00000 0.01538 0.01544 1.74068 A7 1.55424 -0.00053 0.00000 -0.00835 -0.00842 1.54581 A8 2.06736 0.00019 0.00000 0.00466 0.00452 2.07187 A9 2.13160 0.00019 0.00000 0.00102 0.00097 2.13256 A10 1.02593 -0.00027 0.00000 -0.00844 -0.00869 1.01724 A11 2.05882 -0.00030 0.00000 -0.00173 -0.00171 2.05710 A12 1.70096 0.00068 0.00000 0.03535 0.03547 1.73643 A13 1.78376 0.00000 0.00000 -0.00999 -0.00993 1.77383 A14 2.06000 -0.00022 0.00000 -0.00003 -0.00021 2.05978 A15 2.12264 0.00024 0.00000 0.00628 0.00613 2.12876 A16 1.58096 0.00042 0.00000 0.00221 0.00216 1.58312 A17 1.73924 0.00037 0.00000 0.00308 0.00305 1.74229 A18 2.06907 0.00012 0.00000 -0.00039 -0.00035 2.06872 A19 2.02979 0.00049 0.00000 0.02689 0.02683 2.05663 A20 1.63260 0.00044 0.00000 0.03495 0.03502 1.66762 A21 1.11495 -0.00021 0.00000 -0.01612 -0.01624 1.09871 A22 2.10369 0.00010 0.00000 0.00202 0.00197 2.10565 A23 2.10234 -0.00006 0.00000 -0.00187 -0.00182 2.10052 A24 1.99790 -0.00019 0.00000 -0.00266 -0.00268 1.99523 A25 1.55973 0.00017 0.00000 -0.01296 -0.01286 1.54687 A26 1.80804 0.00016 0.00000 0.00331 0.00327 1.81131 A27 1.60465 0.00001 0.00000 0.01325 0.01337 1.61803 A28 1.42381 0.00090 0.00000 0.04560 0.04575 1.46956 A29 1.88993 -0.00006 0.00000 0.00168 0.00154 1.89147 A30 2.03642 -0.00013 0.00000 -0.01593 -0.01689 2.01953 A31 2.11386 0.00010 0.00000 -0.00770 -0.00801 2.10584 A32 2.10505 -0.00020 0.00000 0.00814 0.00728 2.11232 A33 1.39122 0.00012 0.00000 -0.01272 -0.01275 1.37847 A34 1.43653 -0.00071 0.00000 -0.04434 -0.04417 1.39236 A35 1.62836 -0.00028 0.00000 -0.00703 -0.00699 1.62137 A36 2.14224 -0.00007 0.00000 -0.01915 -0.01931 2.12293 A37 1.92084 -0.00006 0.00000 -0.00322 -0.00330 1.91754 A38 1.54581 0.00094 0.00000 0.02858 0.02861 1.57442 A39 1.61991 -0.00032 0.00000 -0.01051 -0.01049 1.60942 A40 2.07696 -0.00017 0.00000 0.00455 0.00451 2.08147 A41 2.10355 0.00013 0.00000 -0.00042 -0.00063 2.10291 A42 2.01681 -0.00021 0.00000 -0.01083 -0.01072 2.00609 D1 1.44727 0.00037 0.00000 0.01321 0.01323 1.46050 D2 -2.01426 -0.00010 0.00000 -0.02048 -0.02030 -2.03456 D3 -0.34235 0.00011 0.00000 0.00299 0.00305 -0.33930 D4 -0.10036 0.00030 0.00000 0.01279 0.01282 -0.08754 D5 -2.99662 0.00000 0.00000 -0.00573 -0.00562 -3.00224 D6 -1.51475 -0.00030 0.00000 -0.02571 -0.02582 -1.54057 D7 -2.90455 0.00086 0.00000 0.04832 0.04814 -2.85641 D8 0.48237 0.00056 0.00000 0.02981 0.02970 0.51207 D9 1.96425 0.00026 0.00000 0.00982 0.00950 1.97375 D10 1.86438 0.00047 0.00000 0.03187 0.03184 1.89622 D11 -1.03188 0.00017 0.00000 0.01336 0.01340 -1.01849 D12 0.44999 -0.00013 0.00000 -0.00663 -0.00680 0.44319 D13 -1.17576 0.00016 0.00000 0.00734 0.00718 -1.16858 D14 0.86082 0.00000 0.00000 -0.01241 -0.01217 0.84864 D15 2.94738 0.00006 0.00000 0.00969 0.00979 2.95717 D16 0.80832 0.00017 0.00000 0.01070 0.01052 0.81884 D17 2.84490 0.00001 0.00000 -0.00905 -0.00884 2.83606 D18 -1.35173 0.00007 0.00000 0.01305 0.01313 -1.33860 D19 2.93264 -0.00012 0.00000 -0.00243 -0.00249 2.93014 D20 -1.31398 -0.00029 0.00000 -0.02218 -0.02185 -1.33582 D21 0.77258 -0.00023 0.00000 -0.00008 0.00012 0.77270 D22 0.79084 0.00003 0.00000 0.00354 0.00334 0.79418 D23 2.89608 0.00047 0.00000 0.01529 0.01511 2.91119 D24 0.02538 -0.00015 0.00000 -0.00931 -0.00943 0.01596 D25 0.79317 -0.00030 0.00000 -0.01777 -0.01790 0.77527 D26 1.16307 -0.00020 0.00000 -0.02707 -0.02740 1.13568 D27 -0.00133 0.00011 0.00000 -0.00399 -0.00401 -0.00534 D28 -2.87203 -0.00051 0.00000 -0.02859 -0.02855 -2.90058 D29 -2.10424 -0.00067 0.00000 -0.03705 -0.03703 -2.14126 D30 -1.73434 -0.00056 0.00000 -0.04635 -0.04652 -1.78086 D31 1.83782 0.00080 0.00000 0.03138 0.03154 1.86936 D32 -1.03288 0.00019 0.00000 0.00678 0.00700 -1.02588 D33 -0.26509 0.00003 0.00000 -0.00168 -0.00148 -0.26657 D34 0.10481 0.00013 0.00000 -0.01098 -0.01097 0.09384 D35 -1.15775 0.00013 0.00000 0.00376 0.00346 -1.15429 D36 3.05115 0.00028 0.00000 0.01860 0.01853 3.06968 D37 0.94271 0.00038 0.00000 0.01158 0.01143 0.95414 D38 -0.55970 -0.00014 0.00000 -0.00326 -0.00334 -0.56303 D39 3.02203 0.00030 0.00000 0.00401 0.00392 3.02595 D40 2.85414 -0.00071 0.00000 -0.02804 -0.02802 2.82613 D41 0.15269 -0.00026 0.00000 -0.02077 -0.02076 0.13192 D42 -2.04782 -0.00035 0.00000 0.00678 0.00693 -2.04090 D43 1.53390 0.00009 0.00000 0.01405 0.01418 1.54809 D44 -0.09139 0.00006 0.00000 0.00878 0.00905 -0.08234 D45 -2.35916 0.00017 0.00000 0.02732 0.02723 -2.33193 D46 -2.21987 -0.00009 0.00000 -0.00109 -0.00102 -2.22090 D47 1.79554 0.00002 0.00000 0.01744 0.01716 1.81270 D48 1.07253 0.00034 0.00000 0.02536 0.02528 1.09781 D49 -3.10797 0.00053 0.00000 0.04136 0.04143 -3.06654 D50 -1.09180 0.00036 0.00000 0.03178 0.03185 -1.05994 D51 3.08066 0.00020 0.00000 0.01955 0.01947 3.10013 D52 -1.09984 0.00039 0.00000 0.03555 0.03562 -1.06422 D53 0.91633 0.00023 0.00000 0.02597 0.02605 0.94238 D54 -0.34407 -0.00001 0.00000 0.00157 0.00159 -0.34248 D55 -1.76735 -0.00104 0.00000 -0.05680 -0.05627 -1.82362 D56 1.62424 -0.00004 0.00000 0.01022 0.00998 1.63421 D57 0.50016 0.00022 0.00000 -0.01159 -0.01092 0.48923 D58 2.03485 0.00072 0.00000 0.02922 0.02894 2.06379 D59 -1.35539 -0.00023 0.00000 -0.03984 -0.03992 -1.39531 D60 -0.29689 -0.00020 0.00000 0.00017 0.00001 -0.29688 D61 0.14822 -0.00006 0.00000 -0.01496 -0.01501 0.13321 D62 -1.59540 -0.00111 0.00000 -0.05037 -0.05055 -1.64595 D63 1.99857 -0.00044 0.00000 -0.03099 -0.03114 1.96743 D64 -2.11117 -0.00022 0.00000 -0.01403 -0.01404 -2.12521 D65 -1.66606 -0.00009 0.00000 -0.02915 -0.02906 -1.69512 D66 2.87350 -0.00113 0.00000 -0.06456 -0.06460 2.80890 D67 0.18428 -0.00047 0.00000 -0.04519 -0.04519 0.13910 D68 1.29019 0.00080 0.00000 0.05915 0.05931 1.34950 D69 1.73529 0.00093 0.00000 0.04402 0.04429 1.77959 D70 -0.00833 -0.00011 0.00000 0.00861 0.00875 0.00042 D71 -2.69754 0.00055 0.00000 0.02799 0.02816 -2.66938 Item Value Threshold Converged? Maximum Force 0.004532 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.134687 0.001800 NO RMS Displacement 0.024429 0.001200 NO Predicted change in Energy=-2.160300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.696469 1.221006 0.078704 2 1 0 -3.415790 0.415255 -0.037009 3 1 0 -1.664286 0.901692 0.150949 4 6 0 -3.104510 2.462959 0.531384 5 1 0 -4.167174 2.638962 0.688706 6 6 0 -2.241591 3.581451 0.540335 7 1 0 -2.680752 4.564857 0.698837 8 6 0 -0.935662 3.505624 0.077231 9 1 0 -0.364930 2.588499 0.179574 10 1 0 -0.328985 4.403490 -0.004338 11 6 0 -2.079868 1.772998 -2.069224 12 1 0 -1.585825 0.818908 -2.227540 13 1 0 -3.144787 1.786112 -2.254476 14 6 0 -1.345034 2.953694 -2.024861 15 1 0 -1.851328 3.898051 -2.178345 16 1 0 -0.288260 2.954696 -2.275040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086299 0.000000 3 H 1.082859 1.827489 0.000000 4 C 1.383425 2.147803 2.157900 0.000000 5 H 2.132059 2.456850 3.093823 1.088569 0.000000 6 C 2.447799 3.425911 2.768757 1.412704 2.148993 7 H 3.400905 4.277960 3.840855 2.150717 2.432822 8 C 2.884428 3.964148 2.704957 2.448940 3.401129 9 H 2.704864 3.752018 2.129427 2.764928 3.836512 10 H 3.967377 5.043357 3.750964 3.428731 4.280837 11 C 2.301844 2.785327 2.420961 2.879079 3.565518 12 H 2.591134 2.882730 2.381222 3.552600 4.298890 13 H 2.442143 2.621040 2.959756 2.867187 3.230318 14 C 3.041968 3.831873 3.007787 3.141809 3.927719 15 H 3.602097 4.377525 3.799837 3.312489 3.894667 16 H 3.787514 4.608577 3.463192 4.006131 4.891774 6 7 8 9 10 6 C 0.000000 7 H 1.088610 0.000000 8 C 1.387684 2.133942 0.000000 9 H 2.153593 3.088472 1.085048 0.000000 10 H 2.151855 2.459940 1.086680 1.824639 0.000000 11 C 3.179065 3.977147 2.986381 2.943322 3.774763 12 H 3.965199 4.877979 3.599045 3.227418 4.401306 13 H 3.442380 4.081521 3.643325 3.781009 4.454496 14 C 2.788928 3.434897 2.211561 2.439980 2.686406 15 H 2.764735 3.067695 2.465779 3.079625 2.701723 16 H 3.483484 4.142534 2.501166 2.482964 2.693836 11 12 13 14 15 11 C 0.000000 12 H 1.086016 0.000000 13 H 1.080991 1.834822 0.000000 14 C 1.391399 2.157862 2.157564 0.000000 15 H 2.140090 3.090959 2.477724 1.082451 0.000000 16 H 2.156068 2.499503 3.086382 1.085985 1.828237 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 0.591259 1.421254 0.486142 2 1 0 0.623826 2.498251 0.348070 3 1 0 0.229035 1.098040 1.454083 4 6 0 1.349325 0.589862 -0.318834 5 1 0 1.910991 1.028559 -1.141670 6 6 0 1.214780 -0.816055 -0.286768 7 1 0 1.674261 -1.392125 -1.088075 8 6 0 0.298972 -1.447771 0.542629 9 1 0 0.040738 -1.022390 1.506836 10 1 0 0.141140 -2.520473 0.470026 11 6 0 -1.519112 0.803764 -0.194686 12 1 0 -1.994005 1.324864 0.631367 13 1 0 -1.296135 1.406976 -1.063569 14 6 0 -1.564497 -0.584409 -0.277791 15 1 0 -1.372581 -1.064036 -1.229015 16 1 0 -2.181636 -1.157539 0.407792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2816814 3.5673451 2.3087211 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8534727521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.000967 -0.002429 -0.011453 Ang= -1.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.493023579 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0061 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 0.000275116 -0.000476549 -0.000237288 2 1 0.000086741 -0.000153073 -0.000028140 3 1 0.000229267 -0.000201666 0.001527611 4 6 0.001563099 0.003563719 0.002511272 5 1 0.000182554 -0.000174198 0.000775997 6 6 -0.002532833 -0.001166666 0.003201954 7 1 -0.000079133 -0.000296346 0.000888850 8 6 -0.000287419 -0.000686389 0.000498992 9 1 0.000129425 0.000203064 -0.000480940 10 1 -0.000441090 0.000267138 -0.000050447 11 6 0.000849652 -0.000062468 0.001636637 12 1 -0.000021243 0.000134913 -0.001449106 13 1 -0.000058345 0.000375291 -0.003860934 14 6 -0.000997062 -0.001343188 -0.003017083 15 1 0.000463433 0.000798772 -0.002932770 16 1 0.000637838 -0.000782355 0.001015396 ------------------------------------------------------------------- Cartesian Forces: Max 0.003860934 RMS 0.001363099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002831027 RMS 0.000520301 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02226 0.00390 0.00448 0.00685 0.00755 Eigenvalues --- 0.00962 0.01199 0.01363 0.01451 0.01606 Eigenvalues --- 0.01694 0.01862 0.02005 0.02494 0.02621 Eigenvalues --- 0.03026 0.03531 0.04222 0.04532 0.04631 Eigenvalues --- 0.05135 0.05353 0.06044 0.06379 0.07310 Eigenvalues --- 0.08234 0.09278 0.12101 0.23761 0.29133 Eigenvalues --- 0.31154 0.32766 0.34159 0.34244 0.36132 Eigenvalues --- 0.37221 0.37565 0.37696 0.39407 0.45428 Eigenvalues --- 0.48897 0.52991 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D38 D8 1 0.53088 0.42553 0.18380 0.18186 -0.17617 D9 D71 R5 D66 D2 1 -0.16661 -0.16600 0.15561 0.14952 0.14741 RFO step: Lambda0=1.556344082D-06 Lambda=-2.17083482D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.02634226 RMS(Int)= 0.00050158 Iteration 2 RMS(Cart)= 0.00045559 RMS(Int)= 0.00025017 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05281 0.00006 0.00000 0.00002 0.00002 2.05283 R2 2.04631 0.00021 0.00000 0.00132 0.00131 2.04761 R3 2.61429 0.00089 0.00000 0.00242 0.00190 2.61619 R4 4.34985 0.00087 0.00000 0.02432 0.02422 4.37407 R5 4.49986 0.00092 0.00000 0.04227 0.04225 4.54211 R6 2.05710 -0.00009 0.00000 0.00014 0.00014 2.05724 R7 2.66962 -0.00283 0.00000 -0.01076 -0.01084 2.65879 R8 5.41820 0.00263 0.00000 0.14402 0.14411 5.56231 R9 2.05718 -0.00011 0.00000 -0.00048 -0.00048 2.05670 R10 2.62234 -0.00038 0.00000 0.00377 0.00412 2.62647 R11 5.27031 0.00171 0.00000 0.12124 0.12095 5.39126 R12 5.22459 0.00245 0.00000 0.18720 0.18714 5.41173 R13 2.05044 -0.00015 0.00000 -0.00106 -0.00106 2.04939 R14 2.05353 -0.00002 0.00000 0.00033 0.00033 2.05386 R15 4.17924 0.00025 0.00000 0.03465 0.03501 4.21425 R16 2.05227 -0.00006 0.00000 0.00084 0.00091 2.05319 R17 2.04278 0.00033 0.00000 0.00676 0.00722 2.05000 R18 2.62936 -0.00144 0.00000 -0.00273 -0.00265 2.62671 R19 2.04554 0.00072 0.00000 -0.00144 -0.00154 2.04399 R20 2.05221 0.00039 0.00000 0.00022 0.00022 2.05243 A1 2.00377 -0.00008 0.00000 -0.00043 -0.00041 2.00336 A2 2.10068 0.00008 0.00000 0.00377 0.00365 2.10433 A3 1.82953 -0.00010 0.00000 -0.01016 -0.01018 1.81934 A4 2.12238 -0.00008 0.00000 -0.01007 -0.01016 2.11222 A5 1.44812 0.00010 0.00000 0.01690 0.01709 1.46521 A6 1.74068 0.00020 0.00000 0.01050 0.01047 1.75115 A7 1.54581 -0.00011 0.00000 -0.01870 -0.01880 1.52702 A8 2.07187 0.00011 0.00000 -0.00590 -0.00611 2.06577 A9 2.13256 0.00008 0.00000 0.00960 0.00972 2.14228 A10 1.01724 -0.00009 0.00000 0.00077 0.00050 1.01773 A11 2.05710 -0.00016 0.00000 -0.00112 -0.00114 2.05596 A12 1.73643 0.00030 0.00000 0.00989 0.01019 1.74662 A13 1.77383 -0.00002 0.00000 0.00107 0.00096 1.77479 A14 2.05978 -0.00002 0.00000 0.00319 0.00316 2.06295 A15 2.12876 -0.00027 0.00000 -0.00693 -0.00735 2.12142 A16 1.58312 0.00010 0.00000 -0.01060 -0.01063 1.57250 A17 1.74229 0.00011 0.00000 -0.00750 -0.00763 1.73467 A18 2.06872 0.00029 0.00000 0.00190 0.00228 2.07099 A19 2.05663 0.00038 0.00000 0.03275 0.03267 2.08930 A20 1.66762 0.00040 0.00000 0.04378 0.04359 1.71121 A21 1.09871 -0.00045 0.00000 -0.04409 -0.04412 1.05459 A22 2.10565 0.00018 0.00000 0.00594 0.00586 2.11151 A23 2.10052 -0.00033 0.00000 -0.00647 -0.00622 2.09431 A24 1.99523 0.00014 0.00000 -0.00136 -0.00155 1.99367 A25 1.54687 -0.00058 0.00000 -0.04080 -0.04106 1.50581 A26 1.81131 -0.00028 0.00000 -0.00106 -0.00100 1.81030 A27 1.61803 -0.00002 0.00000 -0.01027 -0.01041 1.60762 A28 1.46956 0.00058 0.00000 0.05424 0.05441 1.52396 A29 1.89147 -0.00017 0.00000 0.00935 0.00933 1.90080 A30 2.01953 0.00018 0.00000 -0.00572 -0.00594 2.01359 A31 2.10584 0.00011 0.00000 -0.00897 -0.00911 2.09674 A32 2.11232 -0.00041 0.00000 -0.00210 -0.00334 2.10898 A33 1.37847 0.00011 0.00000 0.00843 0.00853 1.38700 A34 1.39236 -0.00039 0.00000 -0.04527 -0.04528 1.34708 A35 1.62137 -0.00005 0.00000 -0.01772 -0.01787 1.60350 A36 2.12293 -0.00043 0.00000 -0.03075 -0.03113 2.09180 A37 1.91754 -0.00029 0.00000 -0.01060 -0.01106 1.90648 A38 1.57442 0.00021 0.00000 0.00886 0.00891 1.58333 A39 1.60942 -0.00009 0.00000 -0.01558 -0.01511 1.59431 A40 2.08147 0.00010 0.00000 0.00429 0.00456 2.08604 A41 2.10291 -0.00010 0.00000 0.00084 0.00017 2.10308 A42 2.00609 0.00009 0.00000 0.00317 0.00337 2.00946 D1 1.46050 0.00003 0.00000 -0.00388 -0.00382 1.45667 D2 -2.03456 -0.00020 0.00000 -0.02327 -0.02308 -2.05765 D3 -0.33930 0.00009 0.00000 -0.00023 -0.00026 -0.33956 D4 -0.08754 0.00011 0.00000 0.01292 0.01298 -0.07456 D5 -3.00224 0.00000 0.00000 -0.00017 0.00006 -3.00218 D6 -1.54057 -0.00015 0.00000 -0.00479 -0.00500 -1.54557 D7 -2.85641 0.00039 0.00000 0.03440 0.03437 -2.82204 D8 0.51207 0.00028 0.00000 0.02131 0.02145 0.53352 D9 1.97375 0.00012 0.00000 0.01669 0.01639 1.99013 D10 1.89622 0.00016 0.00000 0.00948 0.00948 1.90570 D11 -1.01849 0.00005 0.00000 -0.00360 -0.00344 -1.02192 D12 0.44319 -0.00010 0.00000 -0.00822 -0.00850 0.43469 D13 -1.16858 0.00002 0.00000 0.00559 0.00558 -1.16300 D14 0.84864 0.00020 0.00000 0.00097 0.00088 0.84952 D15 2.95717 -0.00005 0.00000 0.01719 0.01746 2.97462 D16 0.81884 -0.00004 0.00000 0.00930 0.00924 0.82808 D17 2.83606 0.00015 0.00000 0.00467 0.00454 2.84060 D18 -1.33860 -0.00011 0.00000 0.02089 0.02112 -1.31749 D19 2.93014 -0.00012 0.00000 0.00077 0.00097 2.93112 D20 -1.33582 0.00007 0.00000 -0.00385 -0.00373 -1.33955 D21 0.77270 -0.00019 0.00000 0.01237 0.01285 0.78555 D22 0.79418 -0.00005 0.00000 0.00640 0.00634 0.80052 D23 2.91119 0.00031 0.00000 0.02402 0.02385 2.93504 D24 0.01596 0.00023 0.00000 0.03228 0.03219 0.04815 D25 0.77527 -0.00019 0.00000 -0.00919 -0.00931 0.76596 D26 1.13568 -0.00021 0.00000 -0.02372 -0.02371 1.11197 D27 -0.00534 0.00017 0.00000 0.01165 0.01163 0.00629 D28 -2.90058 0.00009 0.00000 0.01991 0.01996 -2.88061 D29 -2.14126 -0.00033 0.00000 -0.02156 -0.02153 -2.16279 D30 -1.78086 -0.00035 0.00000 -0.03609 -0.03593 -1.81679 D31 1.86936 0.00045 0.00000 0.02369 0.02396 1.89332 D32 -1.02588 0.00037 0.00000 0.03196 0.03230 -0.99358 D33 -0.26657 -0.00005 0.00000 -0.00952 -0.00920 -0.27576 D34 0.09384 -0.00007 0.00000 -0.02405 -0.02360 0.07024 D35 -1.15429 0.00033 0.00000 0.01960 0.01918 -1.13511 D36 3.06968 0.00037 0.00000 0.03274 0.03264 3.10233 D37 0.95414 0.00045 0.00000 0.03021 0.03003 0.98417 D38 -0.56303 0.00005 0.00000 -0.01972 -0.01987 -0.58290 D39 3.02595 0.00003 0.00000 -0.01447 -0.01455 3.01140 D40 2.82613 0.00001 0.00000 -0.01158 -0.01160 2.81452 D41 0.13192 -0.00001 0.00000 -0.00633 -0.00629 0.12564 D42 -2.04090 0.00006 0.00000 0.01588 0.01589 -2.02501 D43 1.54809 0.00004 0.00000 0.02113 0.02120 1.56929 D44 -0.08234 -0.00002 0.00000 0.01374 0.01413 -0.06821 D45 -2.33193 0.00038 0.00000 0.04467 0.04412 -2.28780 D46 -2.22090 -0.00019 0.00000 0.00518 0.00550 -2.21539 D47 1.81270 0.00021 0.00000 0.03611 0.03550 1.84820 D48 1.09781 0.00011 0.00000 0.04722 0.04703 1.14484 D49 -3.06654 0.00024 0.00000 0.05327 0.05322 -3.01332 D50 -1.05994 0.00034 0.00000 0.05649 0.05658 -1.00336 D51 3.10013 0.00008 0.00000 0.03516 0.03516 3.13529 D52 -1.06422 0.00022 0.00000 0.04121 0.04135 -1.02287 D53 0.94238 0.00031 0.00000 0.04443 0.04471 0.98709 D54 -0.34248 0.00005 0.00000 -0.00014 -0.00007 -0.34255 D55 -1.82362 -0.00058 0.00000 -0.05540 -0.05534 -1.87896 D56 1.63421 -0.00013 0.00000 0.00152 0.00154 1.63576 D57 0.48923 -0.00007 0.00000 -0.00978 -0.00909 0.48015 D58 2.06379 0.00017 0.00000 0.00544 0.00572 2.06951 D59 -1.39531 -0.00018 0.00000 -0.05305 -0.05273 -1.44804 D60 -0.29688 0.00002 0.00000 -0.00827 -0.00848 -0.30536 D61 0.13321 -0.00024 0.00000 -0.03473 -0.03509 0.09812 D62 -1.64595 -0.00036 0.00000 -0.04097 -0.04118 -1.68713 D63 1.96743 -0.00061 0.00000 -0.06167 -0.06192 1.90551 D64 -2.12521 0.00011 0.00000 0.00266 0.00275 -2.12247 D65 -1.69512 -0.00015 0.00000 -0.02380 -0.02387 -1.71899 D66 2.80890 -0.00027 0.00000 -0.03004 -0.02995 2.77895 D67 0.13910 -0.00052 0.00000 -0.05074 -0.05070 0.08840 D68 1.34950 0.00048 0.00000 0.06336 0.06332 1.41281 D69 1.77959 0.00021 0.00000 0.03690 0.03671 1.81629 D70 0.00042 0.00009 0.00000 0.03065 0.03062 0.03104 D71 -2.66938 -0.00016 0.00000 0.00996 0.00987 -2.65951 Item Value Threshold Converged? Maximum Force 0.002831 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.132693 0.001800 NO RMS Displacement 0.026412 0.001200 NO Predicted change in Energy=-1.191114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.697477 1.223118 0.084412 2 1 0 -3.416419 0.418083 -0.038529 3 1 0 -1.666403 0.901811 0.172335 4 6 0 -3.100998 2.462206 0.551826 5 1 0 -4.162851 2.629085 0.724367 6 6 0 -2.248690 3.581407 0.574700 7 1 0 -2.687608 4.558188 0.769055 8 6 0 -0.954538 3.520331 0.071541 9 1 0 -0.370245 2.609495 0.142921 10 1 0 -0.359927 4.426450 -0.009941 11 6 0 -2.084824 1.774637 -2.078487 12 1 0 -1.599497 0.814236 -2.228717 13 1 0 -3.142806 1.803071 -2.316566 14 6 0 -1.329534 2.941156 -2.049124 15 1 0 -1.809596 3.891816 -2.238126 16 1 0 -0.263839 2.913165 -2.256780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086311 0.000000 3 H 1.083551 1.827843 0.000000 4 C 1.384429 2.150918 2.153349 0.000000 5 H 2.129226 2.455137 3.085525 1.088646 0.000000 6 C 2.450167 3.427281 2.771496 1.406969 2.143205 7 H 3.404633 4.280634 3.842920 2.147375 2.428946 8 C 2.883607 3.961933 2.715430 2.440818 3.393195 9 H 2.709515 3.756911 2.144079 2.765124 3.836967 10 H 3.966659 5.040830 3.763401 3.418671 4.269890 11 C 2.314660 2.788335 2.450123 2.902397 3.592252 12 H 2.592935 2.873162 2.403580 3.563949 4.311051 13 H 2.509853 2.680020 3.030951 2.943447 3.312109 14 C 3.061846 3.842327 3.034351 3.183146 3.977100 15 H 3.647528 4.414399 3.843300 3.390477 3.988566 16 H 3.776246 4.591822 3.451570 4.017599 4.916323 6 7 8 9 10 6 C 0.000000 7 H 1.088359 0.000000 8 C 1.389866 2.137102 0.000000 9 H 2.158610 3.091863 1.084488 0.000000 10 H 2.150193 2.458107 1.086855 1.823403 0.000000 11 C 3.214136 4.027407 2.991257 2.927699 3.779718 12 H 3.992221 4.918109 3.609724 3.218490 4.416740 13 H 3.510177 4.161602 3.666136 3.792952 4.466212 14 C 2.852931 3.521547 2.230086 2.415635 2.702684 15 H 2.863764 3.202826 2.490720 3.063569 2.711491 16 H 3.521854 4.211464 2.503356 2.421177 2.710636 11 12 13 14 15 11 C 0.000000 12 H 1.086499 0.000000 13 H 1.084812 1.835024 0.000000 14 C 1.389997 2.151493 2.157480 0.000000 15 H 2.140953 3.084757 2.479205 1.081635 0.000000 16 H 2.154999 2.488027 3.086152 1.086098 1.829609 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 0.576899 1.428666 0.481088 2 1 0 0.588206 2.505291 0.336790 3 1 0 0.235950 1.104773 1.457268 4 6 0 1.355271 0.603668 -0.312739 5 1 0 1.921161 1.053198 -1.126889 6 6 0 1.256117 -0.799398 -0.278988 7 1 0 1.752887 -1.369045 -1.062088 8 6 0 0.320708 -1.443241 0.522388 9 1 0 0.027082 -1.028981 1.480661 10 1 0 0.182644 -2.518137 0.439982 11 6 0 -1.539296 0.784972 -0.200842 12 1 0 -2.009402 1.311786 0.624960 13 1 0 -1.375060 1.375722 -1.095749 14 6 0 -1.589980 -0.602730 -0.262529 15 1 0 -1.435176 -1.100097 -1.210473 16 1 0 -2.166607 -1.166129 0.465271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3077544 3.4902234 2.2709908 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0962247726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000658 -0.000814 -0.006408 Ang= 0.74 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494096951 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0061 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 0.000969203 0.000463313 -0.000542558 2 1 -0.000098003 0.000190141 0.000240205 3 1 0.000306063 -0.000165316 -0.000176764 4 6 -0.003285882 -0.001688937 0.002680298 5 1 -0.000099661 0.000077157 0.000543942 6 6 0.002844295 0.000656181 -0.001855138 7 1 -0.000025677 -0.000249032 0.000405941 8 6 0.000075183 0.001282182 0.002508099 9 1 -0.000366981 -0.000001689 0.000113139 10 1 -0.000039187 0.000144858 0.000046737 11 6 -0.000315948 -0.000855953 -0.000957773 12 1 -0.000395641 -0.000090489 -0.000392698 13 1 0.001470730 0.000305506 -0.000522074 14 6 -0.001351951 -0.001101833 -0.000758004 15 1 0.000061845 0.001516762 -0.002194896 16 1 0.000251612 -0.000482850 0.000861544 ------------------------------------------------------------------- Cartesian Forces: Max 0.003285882 RMS 0.001113610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002235405 RMS 0.000422994 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02243 0.00165 0.00534 0.00682 0.00809 Eigenvalues --- 0.01046 0.01215 0.01360 0.01484 0.01605 Eigenvalues --- 0.01665 0.01857 0.02007 0.02489 0.02609 Eigenvalues --- 0.03053 0.03504 0.04204 0.04537 0.04616 Eigenvalues --- 0.05126 0.05318 0.06029 0.06362 0.07291 Eigenvalues --- 0.08264 0.09291 0.11820 0.23791 0.29058 Eigenvalues --- 0.31132 0.32728 0.34154 0.34244 0.36116 Eigenvalues --- 0.37218 0.37565 0.37696 0.39406 0.45195 Eigenvalues --- 0.48352 0.52891 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D38 D8 1 0.54381 0.42827 0.21877 0.17546 -0.16760 R5 D71 D9 D42 D2 1 0.16294 -0.16290 -0.15867 0.14636 0.13795 RFO step: Lambda0=1.067471292D-04 Lambda=-1.61209772D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.03554808 RMS(Int)= 0.00132054 Iteration 2 RMS(Cart)= 0.00116113 RMS(Int)= 0.00051123 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00051122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05283 -0.00010 0.00000 0.00076 0.00076 2.05359 R2 2.04761 0.00027 0.00000 0.00521 0.00531 2.05292 R3 2.61619 0.00018 0.00000 0.01924 0.01999 2.63618 R4 4.37407 0.00040 0.00000 -0.06585 -0.06594 4.30814 R5 4.54211 -0.00005 0.00000 -0.05173 -0.05188 4.49023 R6 2.05724 0.00020 0.00000 -0.00163 -0.00163 2.05562 R7 2.65879 0.00224 0.00000 0.00640 0.00674 2.66553 R8 5.56231 0.00100 0.00000 0.16864 0.16875 5.73105 R9 2.05670 -0.00014 0.00000 0.00074 0.00074 2.05744 R10 2.62647 -0.00113 0.00000 -0.00679 -0.00661 2.61986 R11 5.39126 -0.00005 0.00000 0.02272 0.02258 5.41384 R12 5.41173 0.00104 0.00000 0.14746 0.14750 5.55922 R13 2.04939 -0.00019 0.00000 -0.00003 -0.00003 2.04936 R14 2.05386 0.00010 0.00000 0.00016 0.00016 2.05401 R15 4.21425 0.00167 0.00000 0.05190 0.05167 4.26592 R16 2.05319 -0.00009 0.00000 -0.00503 -0.00513 2.04805 R17 2.05000 -0.00100 0.00000 -0.01031 -0.01078 2.03922 R18 2.62671 0.00008 0.00000 0.00122 0.00087 2.62758 R19 2.04399 0.00135 0.00000 0.00851 0.00878 2.05278 R20 2.05243 0.00009 0.00000 0.00122 0.00122 2.05365 A1 2.00336 0.00003 0.00000 -0.00878 -0.00894 1.99442 A2 2.10433 -0.00047 0.00000 -0.02279 -0.02393 2.08040 A3 1.81934 0.00002 0.00000 0.01186 0.01187 1.83121 A4 2.11222 0.00038 0.00000 0.00935 0.00863 2.12086 A5 1.46521 -0.00021 0.00000 -0.01794 -0.01828 1.44693 A6 1.75115 0.00038 0.00000 0.06312 0.06358 1.81473 A7 1.52702 0.00013 0.00000 0.00822 0.00844 1.53546 A8 2.06577 0.00046 0.00000 0.01545 0.01575 2.08152 A9 2.14228 -0.00077 0.00000 -0.03629 -0.03759 2.10469 A10 1.01773 -0.00020 0.00000 -0.03954 -0.04030 0.97743 A11 2.05596 0.00027 0.00000 0.01408 0.01453 2.07049 A12 1.74662 0.00057 0.00000 0.05158 0.05158 1.79820 A13 1.77479 -0.00065 0.00000 -0.04787 -0.04822 1.72657 A14 2.06295 -0.00031 0.00000 -0.00427 -0.00449 2.05845 A15 2.12142 0.00083 0.00000 0.02354 0.02242 2.14383 A16 1.57250 0.00010 0.00000 0.02671 0.02658 1.59907 A17 1.73467 0.00022 0.00000 0.04052 0.04036 1.77502 A18 2.07099 -0.00040 0.00000 -0.00520 -0.00565 2.06535 A19 2.08930 0.00015 0.00000 0.01832 0.01777 2.10707 A20 1.71121 -0.00008 0.00000 0.02168 0.02184 1.73305 A21 1.05459 0.00041 0.00000 -0.00611 -0.00668 1.04790 A22 2.11151 -0.00062 0.00000 -0.00645 -0.00715 2.10436 A23 2.09431 0.00048 0.00000 0.00474 0.00545 2.09975 A24 1.99367 0.00013 0.00000 0.00430 0.00426 1.99794 A25 1.50581 -0.00001 0.00000 0.00667 0.00741 1.51322 A26 1.81030 0.00035 0.00000 -0.00338 -0.00416 1.80614 A27 1.60762 -0.00001 0.00000 0.01780 0.01821 1.62583 A28 1.52396 0.00021 0.00000 0.05710 0.05710 1.58107 A29 1.90080 -0.00015 0.00000 -0.01121 -0.01129 1.88951 A30 2.01359 0.00001 0.00000 -0.01001 -0.01133 2.00226 A31 2.09674 0.00016 0.00000 -0.00642 -0.00639 2.09034 A32 2.10898 -0.00019 0.00000 -0.00723 -0.00816 2.10082 A33 1.38700 0.00006 0.00000 -0.02221 -0.02250 1.36449 A34 1.34708 0.00023 0.00000 -0.03560 -0.03624 1.31084 A35 1.60350 0.00037 0.00000 -0.00262 -0.00316 1.60034 A36 2.09180 -0.00045 0.00000 -0.03658 -0.03736 2.05444 A37 1.90648 0.00045 0.00000 0.01070 0.01016 1.91663 A38 1.58333 -0.00006 0.00000 0.03410 0.03374 1.61707 A39 1.59431 -0.00026 0.00000 -0.03291 -0.03263 1.56169 A40 2.08604 0.00035 0.00000 0.01307 0.01231 2.09835 A41 2.10308 -0.00028 0.00000 -0.01307 -0.01289 2.09019 A42 2.00946 -0.00015 0.00000 -0.00545 -0.00505 2.00442 D1 1.45667 -0.00006 0.00000 -0.00308 -0.00293 1.45375 D2 -2.05765 -0.00030 0.00000 -0.07098 -0.07144 -2.12909 D3 -0.33956 0.00001 0.00000 -0.00811 -0.00801 -0.34758 D4 -0.07456 -0.00006 0.00000 -0.02142 -0.02109 -0.09565 D5 -3.00218 0.00012 0.00000 0.01381 0.01350 -2.98868 D6 -1.54557 -0.00038 0.00000 -0.05528 -0.05465 -1.60021 D7 -2.82204 0.00008 0.00000 0.04688 0.04706 -2.77498 D8 0.53352 0.00025 0.00000 0.08212 0.08166 0.61518 D9 1.99013 -0.00024 0.00000 0.01303 0.01351 2.00365 D10 1.90570 0.00003 0.00000 0.02864 0.02844 1.93414 D11 -1.02192 0.00021 0.00000 0.06387 0.06304 -0.95889 D12 0.43469 -0.00029 0.00000 -0.00522 -0.00511 0.42958 D13 -1.16300 0.00002 0.00000 0.02960 0.02979 -1.13321 D14 0.84952 0.00004 0.00000 0.02002 0.02087 0.87040 D15 2.97462 -0.00011 0.00000 0.03189 0.03200 3.00662 D16 0.82808 0.00000 0.00000 0.01637 0.01614 0.84422 D17 2.84060 0.00002 0.00000 0.00679 0.00722 2.84782 D18 -1.31749 -0.00013 0.00000 0.01866 0.01835 -1.29914 D19 2.93112 0.00036 0.00000 0.02222 0.02124 2.95236 D20 -1.33955 0.00037 0.00000 0.01264 0.01232 -1.32722 D21 0.78555 0.00023 0.00000 0.02451 0.02345 0.80900 D22 0.80052 0.00007 0.00000 0.01296 0.01258 0.81309 D23 2.93504 -0.00010 0.00000 -0.05519 -0.05431 2.88073 D24 0.04815 -0.00054 0.00000 -0.11747 -0.11709 -0.06895 D25 0.76596 -0.00023 0.00000 -0.09283 -0.09153 0.67443 D26 1.11197 -0.00004 0.00000 -0.10353 -0.10315 1.00882 D27 0.00629 0.00005 0.00000 -0.02034 -0.02013 -0.01384 D28 -2.88061 -0.00038 0.00000 -0.08262 -0.08291 -2.96352 D29 -2.16279 -0.00008 0.00000 -0.05799 -0.05734 -2.22014 D30 -1.81679 0.00011 0.00000 -0.06868 -0.06896 -1.88575 D31 1.89332 0.00043 0.00000 0.01705 0.01666 1.90997 D32 -0.99358 0.00000 0.00000 -0.04523 -0.04612 -1.03970 D33 -0.27576 0.00030 0.00000 -0.02059 -0.02056 -0.29632 D34 0.07024 0.00049 0.00000 -0.03129 -0.03218 0.03806 D35 -1.13511 0.00036 0.00000 0.05299 0.05176 -1.08335 D36 3.10233 0.00013 0.00000 0.06119 0.06095 -3.11991 D37 0.98417 -0.00013 0.00000 0.04397 0.04477 1.02894 D38 -0.58290 0.00017 0.00000 0.02965 0.03020 -0.55271 D39 3.01140 0.00015 0.00000 0.02190 0.02251 3.03391 D40 2.81452 -0.00028 0.00000 -0.03307 -0.03301 2.78152 D41 0.12564 -0.00030 0.00000 -0.04082 -0.04069 0.08495 D42 -2.02501 0.00013 0.00000 -0.00518 -0.00502 -2.03002 D43 1.56929 0.00011 0.00000 -0.01292 -0.01270 1.55659 D44 -0.06821 -0.00015 0.00000 0.04136 0.04280 -0.02541 D45 -2.28780 0.00014 0.00000 0.07703 0.07724 -2.21056 D46 -2.21539 0.00010 0.00000 0.02149 0.02226 -2.19314 D47 1.84820 0.00039 0.00000 0.05716 0.05670 1.90490 D48 1.14484 -0.00023 0.00000 0.03247 0.03280 1.17764 D49 -3.01332 0.00023 0.00000 0.06337 0.06376 -2.94956 D50 -1.00336 0.00007 0.00000 0.05818 0.05827 -0.94509 D51 3.13529 -0.00009 0.00000 0.03836 0.03877 -3.10912 D52 -1.02287 0.00038 0.00000 0.06926 0.06974 -0.95313 D53 0.98709 0.00022 0.00000 0.06408 0.06425 1.05134 D54 -0.34255 -0.00004 0.00000 -0.01112 -0.01125 -0.35380 D55 -1.87896 -0.00027 0.00000 -0.08255 -0.08233 -1.96129 D56 1.63576 -0.00018 0.00000 -0.01482 -0.01483 1.62093 D57 0.48015 -0.00017 0.00000 -0.01528 -0.01534 0.46480 D58 2.06951 -0.00008 0.00000 0.03184 0.03143 2.10094 D59 -1.44804 -0.00009 0.00000 -0.03622 -0.03611 -1.48415 D60 -0.30536 0.00009 0.00000 -0.02222 -0.02151 -0.32686 D61 0.09812 -0.00017 0.00000 -0.03564 -0.03540 0.06272 D62 -1.68713 -0.00056 0.00000 -0.09142 -0.09106 -1.77819 D63 1.90551 -0.00033 0.00000 -0.07640 -0.07588 1.82963 D64 -2.12247 0.00013 0.00000 -0.03375 -0.03351 -2.15598 D65 -1.71899 -0.00014 0.00000 -0.04718 -0.04741 -1.76640 D66 2.77895 -0.00053 0.00000 -0.10296 -0.10307 2.67588 D67 0.08840 -0.00029 0.00000 -0.08794 -0.08789 0.00051 D68 1.41281 0.00017 0.00000 0.03829 0.03848 1.45129 D69 1.81629 -0.00010 0.00000 0.02487 0.02458 1.84087 D70 0.03104 -0.00049 0.00000 -0.03091 -0.03108 -0.00004 D71 -2.65951 -0.00025 0.00000 -0.01589 -0.01590 -2.67540 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.201522 0.001800 NO RMS Displacement 0.035661 0.001200 NO Predicted change in Energy=-9.359393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.687302 1.241912 0.053894 2 1 0 -3.402475 0.429498 -0.043363 3 1 0 -1.651448 0.920146 0.114335 4 6 0 -3.106605 2.456227 0.597643 5 1 0 -4.159422 2.599028 0.831008 6 6 0 -2.261285 3.585070 0.570080 7 1 0 -2.704062 4.559013 0.771980 8 6 0 -0.962653 3.540052 0.086811 9 1 0 -0.369327 2.637388 0.182965 10 1 0 -0.380921 4.453248 -0.008551 11 6 0 -2.103280 1.769140 -2.085802 12 1 0 -1.636281 0.806597 -2.259028 13 1 0 -3.143385 1.823443 -2.368123 14 6 0 -1.322680 2.919355 -2.053538 15 1 0 -1.755450 3.881404 -2.312730 16 1 0 -0.248674 2.846733 -2.202693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086715 0.000000 3 H 1.086361 1.825295 0.000000 4 C 1.395005 2.146173 2.170395 0.000000 5 H 2.147745 2.458527 3.101967 1.087785 0.000000 6 C 2.436869 3.411197 2.771538 1.410536 2.154829 7 H 3.393979 4.266786 3.844717 2.148056 2.441946 8 C 2.873490 3.955404 2.709077 2.456045 3.414482 9 H 2.708694 3.758456 2.144170 2.774431 3.845290 10 H 3.954235 5.032054 3.756614 3.432917 4.291860 11 C 2.279769 2.766605 2.401154 2.946120 3.663906 12 H 2.577548 2.858464 2.376126 3.611606 4.373485 13 H 2.532263 2.722999 3.033878 3.032744 3.445040 14 C 3.019483 3.816509 2.967254 3.228875 4.058364 15 H 3.665539 4.447289 3.830210 3.510986 4.160127 16 H 3.689788 4.522410 3.323872 4.020217 4.955668 6 7 8 9 10 6 C 0.000000 7 H 1.088752 0.000000 8 C 1.386370 2.130785 0.000000 9 H 2.151154 3.080677 1.084473 0.000000 10 H 2.150422 2.453038 1.086938 1.825968 0.000000 11 C 3.221222 4.038718 3.026120 2.984585 3.806038 12 H 4.014274 4.940425 3.664494 3.304588 4.465271 13 H 3.537579 4.187672 3.705272 3.855639 4.484937 14 C 2.864878 3.546865 2.257428 2.447515 2.724282 15 H 2.941815 3.297644 2.550068 3.114065 2.743278 16 H 3.504856 4.220132 2.496455 2.397862 2.722617 11 12 13 14 15 11 C 0.000000 12 H 1.083783 0.000000 13 H 1.079107 1.821329 0.000000 14 C 1.390457 2.145768 2.148244 0.000000 15 H 2.152705 3.077584 2.482868 1.086282 0.000000 16 H 2.148123 2.467951 3.074709 1.086742 1.831127 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 0.470173 1.433021 0.477271 2 1 0 0.445690 2.512648 0.355801 3 1 0 0.118956 1.084370 1.444364 4 6 0 1.362002 0.682071 -0.288727 5 1 0 1.952150 1.178039 -1.056201 6 6 0 1.294799 -0.726858 -0.292954 7 1 0 1.829224 -1.260723 -1.077019 8 6 0 0.414166 -1.439780 0.505952 9 1 0 0.119838 -1.059536 1.477995 10 1 0 0.325975 -2.517800 0.398582 11 6 0 -1.582830 0.718331 -0.209566 12 1 0 -2.096405 1.228028 0.597302 13 1 0 -1.490441 1.291658 -1.119089 14 6 0 -1.569226 -0.671464 -0.250240 15 1 0 -1.465391 -1.189791 -1.199222 16 1 0 -2.074097 -1.238822 0.527074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3348372 3.4448864 2.2492204 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6044619785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999651 -0.003513 0.000636 -0.026189 Ang= -3.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.493904934 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0063 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 -0.002638427 -0.000107923 0.003765654 2 1 0.000399201 -0.000974132 -0.000377053 3 1 -0.001695475 0.001653471 0.000436933 4 6 0.007538360 -0.002292696 -0.007894650 5 1 0.000099026 0.000121350 -0.000787021 6 6 -0.002703876 0.001635027 0.006265110 7 1 -0.000323109 0.000040989 0.000180845 8 6 -0.000322532 -0.000433332 -0.002111595 9 1 0.000017394 -0.000236423 -0.000870446 10 1 -0.000562799 -0.000078350 0.000060268 11 6 0.000152019 0.001088004 0.000942387 12 1 0.000753618 -0.002138673 0.001639614 13 1 -0.003507884 0.000790916 -0.000685339 14 6 0.002548711 0.001781263 -0.001493966 15 1 0.000424522 -0.001058077 0.001508147 16 1 -0.000178750 0.000208584 -0.000578889 ------------------------------------------------------------------- Cartesian Forces: Max 0.007894650 RMS 0.002271805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003139729 RMS 0.000815009 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02261 0.00058 0.00612 0.00706 0.00879 Eigenvalues --- 0.01066 0.01353 0.01432 0.01487 0.01619 Eigenvalues --- 0.01773 0.01865 0.02057 0.02560 0.02595 Eigenvalues --- 0.03077 0.03473 0.04167 0.04531 0.04584 Eigenvalues --- 0.05084 0.05252 0.06064 0.06364 0.07270 Eigenvalues --- 0.08450 0.09224 0.11943 0.23781 0.29024 Eigenvalues --- 0.30974 0.32643 0.34150 0.34243 0.36078 Eigenvalues --- 0.37220 0.37566 0.37696 0.39405 0.44679 Eigenvalues --- 0.48121 0.52765 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D38 D8 1 0.53981 0.43141 0.21108 0.17581 -0.16856 R5 D71 D9 D42 D2 1 0.16661 -0.16250 -0.15932 0.14441 0.14131 RFO step: Lambda0=5.070402815D-08 Lambda=-1.61961423D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03216820 RMS(Int)= 0.00091663 Iteration 2 RMS(Cart)= 0.00089964 RMS(Int)= 0.00045193 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00045193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05359 0.00050 0.00000 -0.00020 -0.00020 2.05339 R2 2.05292 -0.00189 0.00000 -0.00599 -0.00587 2.04706 R3 2.63618 -0.00314 0.00000 -0.01691 -0.01724 2.61894 R4 4.30814 0.00018 0.00000 -0.00642 -0.00712 4.30102 R5 4.49023 0.00033 0.00000 -0.01536 -0.01577 4.47446 R6 2.05562 -0.00025 0.00000 0.00180 0.00180 2.05742 R7 2.66553 -0.00143 0.00000 -0.00856 -0.00833 2.65720 R8 5.73105 -0.00154 0.00000 -0.01150 -0.01051 5.72055 R9 2.05744 0.00020 0.00000 -0.00092 -0.00092 2.05652 R10 2.61986 0.00018 0.00000 0.00448 0.00541 2.62527 R11 5.41384 0.00077 0.00000 0.08911 0.08862 5.50245 R12 5.55922 0.00025 0.00000 0.12429 0.12418 5.68340 R13 2.04936 0.00013 0.00000 -0.00084 -0.00084 2.04852 R14 2.05401 -0.00037 0.00000 -0.00058 -0.00058 2.05343 R15 4.26592 -0.00134 0.00000 -0.00104 -0.00094 4.26498 R16 2.04805 0.00179 0.00000 0.01042 0.01064 2.05869 R17 2.03922 0.00274 0.00000 0.02961 0.02958 2.06880 R18 2.62758 0.00213 0.00000 0.00617 0.00594 2.63352 R19 2.05278 -0.00089 0.00000 -0.00842 -0.00848 2.04430 R20 2.05365 -0.00011 0.00000 -0.00109 -0.00109 2.05256 A1 1.99442 -0.00005 0.00000 0.00673 0.00680 2.00121 A2 2.08040 0.00129 0.00000 0.02315 0.02306 2.10346 A3 1.83121 0.00003 0.00000 -0.00739 -0.00735 1.82387 A4 2.12086 -0.00119 0.00000 -0.02884 -0.02873 2.09213 A5 1.44693 0.00043 0.00000 0.03530 0.03500 1.48193 A6 1.81473 -0.00082 0.00000 -0.03173 -0.03149 1.78324 A7 1.53546 0.00016 0.00000 -0.05153 -0.05213 1.48333 A8 2.08152 -0.00103 0.00000 -0.01772 -0.01796 2.06356 A9 2.10469 0.00273 0.00000 0.04534 0.04521 2.14990 A10 0.97743 0.00101 0.00000 0.04269 0.04246 1.01989 A11 2.07049 -0.00153 0.00000 -0.02038 -0.02054 2.04995 A12 1.79820 -0.00118 0.00000 -0.02228 -0.02157 1.77662 A13 1.72657 0.00161 0.00000 0.01917 0.01768 1.74425 A14 2.05845 0.00071 0.00000 0.00843 0.00845 2.06691 A15 2.14383 -0.00143 0.00000 -0.02517 -0.02592 2.11791 A16 1.59907 -0.00097 0.00000 -0.03295 -0.03314 1.56594 A17 1.77502 -0.00082 0.00000 -0.01951 -0.02056 1.75446 A18 2.06535 0.00058 0.00000 0.00918 0.00893 2.07428 A19 2.10707 0.00046 0.00000 0.02412 0.02393 2.13100 A20 1.73305 0.00065 0.00000 0.03193 0.03206 1.76511 A21 1.04790 -0.00083 0.00000 -0.05435 -0.05434 0.99356 A22 2.10436 0.00020 0.00000 -0.00311 -0.00334 2.10102 A23 2.09975 -0.00035 0.00000 -0.00284 -0.00262 2.09714 A24 1.99794 0.00020 0.00000 0.00043 0.00031 1.99824 A25 1.51322 -0.00091 0.00000 -0.03638 -0.03627 1.47695 A26 1.80614 -0.00016 0.00000 0.00211 0.00185 1.80800 A27 1.62583 -0.00063 0.00000 -0.06235 -0.06215 1.56368 A28 1.58107 0.00016 0.00000 0.05253 0.05272 1.63378 A29 1.88951 0.00020 0.00000 0.01873 0.01789 1.90740 A30 2.00226 0.00005 0.00000 0.00451 0.00543 2.00769 A31 2.09034 0.00030 0.00000 0.00139 0.00150 2.09184 A32 2.10082 -0.00023 0.00000 -0.00996 -0.01089 2.08993 A33 1.36449 -0.00019 0.00000 0.03615 0.03544 1.39993 A34 1.31084 -0.00117 0.00000 -0.03546 -0.03572 1.27512 A35 1.60034 -0.00065 0.00000 -0.03019 -0.03064 1.56971 A36 2.05444 0.00010 0.00000 -0.00336 -0.00369 2.05075 A37 1.91663 -0.00066 0.00000 -0.00926 -0.01096 1.90567 A38 1.61707 -0.00018 0.00000 -0.01540 -0.01533 1.60174 A39 1.56169 0.00023 0.00000 0.01295 0.01423 1.57592 A40 2.09835 -0.00008 0.00000 -0.00298 -0.00273 2.09562 A41 2.09019 0.00050 0.00000 0.00174 0.00163 2.09182 A42 2.00442 -0.00014 0.00000 0.00736 0.00726 2.01168 D1 1.45375 -0.00017 0.00000 -0.01549 -0.01498 1.43877 D2 -2.12909 0.00030 0.00000 -0.00641 -0.00583 -2.13491 D3 -0.34758 -0.00040 0.00000 -0.02256 -0.02238 -0.36996 D4 -0.09565 0.00013 0.00000 0.01851 0.01882 -0.07683 D5 -2.98868 -0.00045 0.00000 -0.01184 -0.01170 -3.00038 D6 -1.60021 0.00037 0.00000 0.01007 0.01023 -1.58998 D7 -2.77498 -0.00001 0.00000 0.01387 0.01413 -2.76084 D8 0.61518 -0.00059 0.00000 -0.01648 -0.01639 0.59879 D9 2.00365 0.00024 0.00000 0.00543 0.00555 2.00919 D10 1.93414 0.00027 0.00000 -0.00175 -0.00179 1.93236 D11 -0.95889 -0.00031 0.00000 -0.03210 -0.03231 -0.99119 D12 0.42958 0.00052 0.00000 -0.01019 -0.01037 0.41921 D13 -1.13321 0.00025 0.00000 0.03910 0.03963 -1.09358 D14 0.87040 0.00029 0.00000 0.04476 0.04416 0.91455 D15 3.00662 0.00015 0.00000 0.05907 0.05958 3.06620 D16 0.84422 0.00030 0.00000 0.05457 0.05506 0.89928 D17 2.84782 0.00034 0.00000 0.06023 0.05959 2.90741 D18 -1.29914 0.00019 0.00000 0.07453 0.07501 -1.22412 D19 2.95236 -0.00083 0.00000 0.03235 0.03243 2.98479 D20 -1.32722 -0.00079 0.00000 0.03801 0.03696 -1.29026 D21 0.80900 -0.00094 0.00000 0.05231 0.05239 0.86139 D22 0.81309 0.00038 0.00000 0.05551 0.05568 0.86878 D23 2.88073 0.00076 0.00000 0.02048 0.02066 2.90139 D24 -0.06895 0.00156 0.00000 0.06549 0.06552 -0.00342 D25 0.67443 0.00056 0.00000 0.01011 0.01069 0.68513 D26 1.00882 0.00022 0.00000 -0.00878 -0.00804 1.00079 D27 -0.01384 0.00012 0.00000 -0.00998 -0.00990 -0.02374 D28 -2.96352 0.00092 0.00000 0.03504 0.03496 -2.92856 D29 -2.22014 -0.00008 0.00000 -0.02034 -0.01987 -2.24001 D30 -1.88575 -0.00042 0.00000 -0.03924 -0.03860 -1.92435 D31 1.90997 -0.00083 0.00000 -0.03190 -0.03207 1.87791 D32 -1.03970 -0.00003 0.00000 0.01311 0.01279 -1.02691 D33 -0.29632 -0.00103 0.00000 -0.04227 -0.04204 -0.33836 D34 0.03806 -0.00137 0.00000 -0.06117 -0.06077 -0.02270 D35 -1.08335 -0.00064 0.00000 0.03948 0.03874 -1.04461 D36 -3.11991 -0.00007 0.00000 0.05009 0.05012 -3.06979 D37 1.02894 0.00137 0.00000 0.07233 0.07298 1.10191 D38 -0.55271 -0.00028 0.00000 -0.04392 -0.04384 -0.59654 D39 3.03391 -0.00048 0.00000 -0.02967 -0.02953 3.00438 D40 2.78152 0.00051 0.00000 0.00136 0.00128 2.78280 D41 0.08495 0.00031 0.00000 0.01560 0.01558 0.10053 D42 -2.03002 0.00049 0.00000 0.00450 0.00465 -2.02538 D43 1.55659 0.00029 0.00000 0.01874 0.01895 1.57554 D44 -0.02541 0.00057 0.00000 0.04837 0.04789 0.02248 D45 -2.21056 0.00036 0.00000 0.06768 0.06712 -2.14343 D46 -2.19314 0.00020 0.00000 0.05164 0.05182 -2.14132 D47 1.90490 -0.00001 0.00000 0.07095 0.07105 1.97595 D48 1.17764 0.00044 0.00000 0.07544 0.07540 1.25304 D49 -2.94956 0.00007 0.00000 0.06230 0.06249 -2.88707 D50 -0.94509 -0.00006 0.00000 0.07010 0.07010 -0.87499 D51 -3.10912 0.00042 0.00000 0.06735 0.06742 -3.04169 D52 -0.95313 0.00005 0.00000 0.05422 0.05451 -0.89862 D53 1.05134 -0.00008 0.00000 0.06202 0.06213 1.11347 D54 -0.35380 0.00023 0.00000 -0.01693 -0.01664 -0.37044 D55 -1.96129 0.00035 0.00000 -0.04636 -0.04614 -2.00743 D56 1.62093 0.00015 0.00000 -0.03444 -0.03429 1.58664 D57 0.46480 -0.00011 0.00000 0.00174 0.00144 0.46624 D58 2.10094 -0.00073 0.00000 -0.04249 -0.04231 2.05862 D59 -1.48415 -0.00038 0.00000 -0.05134 -0.05076 -1.53491 D60 -0.32686 0.00017 0.00000 -0.04595 -0.04588 -0.37274 D61 0.06272 -0.00005 0.00000 -0.08159 -0.08224 -0.01952 D62 -1.77819 0.00068 0.00000 -0.05385 -0.05379 -1.83198 D63 1.82963 0.00004 0.00000 -0.07064 -0.07090 1.75873 D64 -2.15598 0.00068 0.00000 0.01877 0.01909 -2.13688 D65 -1.76640 0.00046 0.00000 -0.01688 -0.01727 -1.78366 D66 2.67588 0.00119 0.00000 0.01087 0.01118 2.68706 D67 0.00051 0.00055 0.00000 -0.00593 -0.00593 -0.00542 D68 1.45129 0.00039 0.00000 0.02749 0.02718 1.47847 D69 1.84087 0.00017 0.00000 -0.00815 -0.00918 1.83169 D70 -0.00004 0.00090 0.00000 0.01959 0.01927 0.01923 D71 -2.67540 0.00026 0.00000 0.00280 0.00216 -2.67324 Item Value Threshold Converged? Maximum Force 0.003140 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.136189 0.001800 NO RMS Displacement 0.032264 0.001200 NO Predicted change in Energy=-9.549434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676100 1.225782 0.056308 2 1 0 -3.381386 0.406137 -0.050781 3 1 0 -1.639583 0.922215 0.139521 4 6 0 -3.083915 2.440834 0.583573 5 1 0 -4.139113 2.572833 0.816999 6 6 0 -2.268915 3.586614 0.596234 7 1 0 -2.729998 4.547903 0.814522 8 6 0 -0.981764 3.563761 0.074036 9 1 0 -0.373914 2.669667 0.152966 10 1 0 -0.415684 4.486173 -0.023284 11 6 0 -2.128518 1.789157 -2.079798 12 1 0 -1.702719 0.796840 -2.224097 13 1 0 -3.172202 1.895371 -2.392753 14 6 0 -1.294964 2.905847 -2.062035 15 1 0 -1.683382 3.876649 -2.339450 16 1 0 -0.223094 2.782471 -2.187075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086607 0.000000 3 H 1.083256 1.826589 0.000000 4 C 1.385884 2.151949 2.142307 0.000000 5 H 2.129226 2.453928 3.071020 1.088739 0.000000 6 C 2.455779 3.430985 2.775548 1.406129 2.138721 7 H 3.407973 4.281037 3.845809 2.149031 2.426214 8 C 2.887427 3.967916 2.723010 2.437136 3.391575 9 H 2.719229 3.769611 2.157704 2.753524 3.824531 10 H 3.968118 5.044089 3.771768 3.416305 4.269762 11 C 2.276002 2.756688 2.432287 2.903620 3.612211 12 H 2.516289 2.773783 2.367783 3.534605 4.282340 13 H 2.586961 2.783236 3.115825 3.027184 3.419997 14 C 3.036039 3.827120 2.983355 3.227356 4.060655 15 H 3.708401 4.490620 3.856928 3.545014 4.206391 16 H 3.670597 4.492830 3.298491 3.997187 4.940001 6 7 8 9 10 6 C 0.000000 7 H 1.088266 0.000000 8 C 1.389234 2.138499 0.000000 9 H 2.151351 3.084892 1.084028 0.000000 10 H 2.151156 2.462067 1.086628 1.825515 0.000000 11 C 3.226718 4.043457 3.017162 2.973073 3.799598 12 H 4.007205 4.935483 3.668385 3.305092 4.484554 13 H 3.551095 4.185461 3.696836 3.861429 4.463747 14 C 2.911772 3.609744 2.256933 2.410465 2.725265 15 H 3.007526 3.390211 2.532802 3.063274 2.709835 16 H 3.546666 4.290793 2.509705 2.347607 2.760740 11 12 13 14 15 11 C 0.000000 12 H 1.089413 0.000000 13 H 1.094760 1.842443 0.000000 14 C 1.393601 2.154168 2.157420 0.000000 15 H 2.150160 3.082029 2.478889 1.081796 0.000000 16 H 2.151469 2.476569 3.086501 1.086168 1.831088 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 0.470382 1.442929 0.481791 2 1 0 0.433578 2.522035 0.359759 3 1 0 0.146995 1.086516 1.452273 4 6 0 1.338925 0.677687 -0.280251 5 1 0 1.925465 1.176908 -1.049733 6 6 0 1.319636 -0.728276 -0.289884 7 1 0 1.868406 -1.248528 -1.072516 8 6 0 0.413327 -1.443934 0.482392 9 1 0 0.104762 -1.070774 1.452267 10 1 0 0.327936 -2.520944 0.366124 11 6 0 -1.564082 0.718464 -0.236742 12 1 0 -2.039423 1.282651 0.564860 13 1 0 -1.490819 1.245270 -1.193615 14 6 0 -1.590675 -0.674711 -0.214757 15 1 0 -1.521120 -1.232828 -1.138852 16 1 0 -2.080858 -1.193260 0.604137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3277596 3.4507409 2.2423236 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5820375563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002242 -0.001070 0.000380 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494164551 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0063 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 0.003116591 0.000088575 -0.000677065 2 1 -0.000119782 0.000429501 0.000329482 3 1 0.001012322 -0.001040289 -0.001548932 4 6 -0.007176015 0.001884829 0.002448765 5 1 -0.000547677 0.000289460 -0.000732111 6 6 0.002811516 -0.001140182 -0.002397419 7 1 -0.000350460 -0.000478087 0.000373240 8 6 0.000887901 0.000861411 0.000436896 9 1 0.000164984 -0.000109658 -0.000091946 10 1 0.000187704 0.000012202 0.000134201 11 6 -0.004134226 -0.001284864 -0.002887459 12 1 -0.001204778 0.001917279 -0.000214479 13 1 0.005955312 -0.001177480 0.003855744 14 6 -0.000166526 -0.002130564 0.001650866 15 1 -0.000462425 0.001507614 -0.000393618 16 1 0.000025558 0.000370253 -0.000286165 ------------------------------------------------------------------- Cartesian Forces: Max 0.007176015 RMS 0.001980890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005082547 RMS 0.000746329 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02260 0.00053 0.00616 0.00729 0.00851 Eigenvalues --- 0.01044 0.01351 0.01407 0.01544 0.01650 Eigenvalues --- 0.01752 0.01860 0.02060 0.02542 0.02639 Eigenvalues --- 0.03079 0.03460 0.04174 0.04519 0.04587 Eigenvalues --- 0.05095 0.05311 0.06065 0.06347 0.07256 Eigenvalues --- 0.09030 0.09465 0.11538 0.23747 0.29313 Eigenvalues --- 0.31066 0.32580 0.34148 0.34242 0.36100 Eigenvalues --- 0.37215 0.37569 0.37695 0.39406 0.44768 Eigenvalues --- 0.47607 0.52678 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D38 D8 1 0.54104 0.43325 0.21036 0.17468 -0.16849 R5 D71 D9 D42 D2 1 0.16455 -0.16186 -0.15467 0.14693 0.14161 RFO step: Lambda0=2.277114321D-07 Lambda=-7.02753529D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01057377 RMS(Int)= 0.00018352 Iteration 2 RMS(Cart)= 0.00013969 RMS(Int)= 0.00010203 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05339 -0.00028 0.00000 0.00025 0.00025 2.05364 R2 2.04706 0.00101 0.00000 0.00404 0.00400 2.05106 R3 2.61894 0.00214 0.00000 0.00869 0.00842 2.62736 R4 4.30102 -0.00048 0.00000 -0.00362 -0.00375 4.29727 R5 4.47446 -0.00058 0.00000 -0.00221 -0.00230 4.47216 R6 2.05742 0.00041 0.00000 -0.00084 -0.00084 2.05658 R7 2.65720 0.00104 0.00000 0.00412 0.00415 2.66135 R8 5.72055 -0.00089 0.00000 -0.06382 -0.06368 5.65687 R9 2.05652 -0.00020 0.00000 0.00052 0.00052 2.05705 R10 2.62527 0.00105 0.00000 0.00146 0.00152 2.62679 R11 5.50245 -0.00023 0.00000 -0.03054 -0.03054 5.47191 R12 5.68340 -0.00040 0.00000 -0.04681 -0.04681 5.63659 R13 2.04852 0.00018 0.00000 0.00025 0.00025 2.04877 R14 2.05343 0.00010 0.00000 0.00035 0.00035 2.05378 R15 4.26498 0.00067 0.00000 -0.01200 -0.01195 4.25303 R16 2.05869 -0.00196 0.00000 -0.00688 -0.00680 2.05189 R17 2.06880 -0.00508 0.00000 -0.02063 -0.02041 2.04839 R18 2.63352 -0.00014 0.00000 -0.00144 -0.00147 2.63205 R19 2.04430 0.00119 0.00000 0.00332 0.00329 2.04759 R20 2.05256 0.00002 0.00000 0.00013 0.00013 2.05269 A1 2.00121 -0.00013 0.00000 -0.00366 -0.00377 1.99744 A2 2.10346 -0.00101 0.00000 -0.00491 -0.00497 2.09849 A3 1.82387 -0.00027 0.00000 -0.00637 -0.00640 1.81747 A4 2.09213 0.00126 0.00000 0.01640 0.01639 2.10852 A5 1.48193 -0.00025 0.00000 -0.01178 -0.01164 1.47029 A6 1.78324 0.00047 0.00000 0.00156 0.00147 1.78471 A7 1.48333 -0.00020 0.00000 0.00814 0.00801 1.49134 A8 2.06356 0.00070 0.00000 0.01010 0.01001 2.07357 A9 2.14990 -0.00188 0.00000 -0.02467 -0.02462 2.12528 A10 1.01989 -0.00087 0.00000 -0.00356 -0.00356 1.01633 A11 2.04995 0.00109 0.00000 0.01274 0.01272 2.06267 A12 1.77662 0.00085 0.00000 -0.00948 -0.00926 1.76737 A13 1.74425 -0.00083 0.00000 -0.00176 -0.00186 1.74239 A14 2.06691 -0.00085 0.00000 -0.00979 -0.00976 2.05714 A15 2.11791 0.00095 0.00000 0.01433 0.01424 2.13215 A16 1.56594 0.00053 0.00000 0.00980 0.00971 1.57565 A17 1.75446 0.00053 0.00000 0.00618 0.00603 1.76049 A18 2.07428 -0.00003 0.00000 -0.00269 -0.00267 2.07161 A19 2.13100 -0.00008 0.00000 -0.00108 -0.00108 2.12992 A20 1.76511 -0.00033 0.00000 -0.00436 -0.00435 1.76076 A21 0.99356 0.00045 0.00000 0.01030 0.01031 1.00387 A22 2.10102 0.00006 0.00000 0.01095 0.01088 2.11191 A23 2.09714 0.00014 0.00000 -0.00859 -0.00850 2.08864 A24 1.99824 -0.00013 0.00000 -0.00112 -0.00113 1.99711 A25 1.47695 0.00025 0.00000 -0.00211 -0.00198 1.47497 A26 1.80800 0.00039 0.00000 0.01227 0.01219 1.82019 A27 1.56368 0.00038 0.00000 0.01140 0.01132 1.57500 A28 1.63378 -0.00020 0.00000 -0.02951 -0.02942 1.60436 A29 1.90740 -0.00030 0.00000 -0.00508 -0.00506 1.90234 A30 2.00769 -0.00029 0.00000 -0.00686 -0.00685 2.00084 A31 2.09184 -0.00009 0.00000 0.00609 0.00608 2.09793 A32 2.08993 0.00041 0.00000 0.01063 0.01035 2.10028 A33 1.39993 0.00026 0.00000 -0.01030 -0.01026 1.38968 A34 1.27512 0.00150 0.00000 0.03225 0.03232 1.30744 A35 1.56971 0.00028 0.00000 0.00396 0.00381 1.57352 A36 2.05075 0.00027 0.00000 0.01572 0.01578 2.06653 A37 1.90567 0.00050 0.00000 0.00368 0.00350 1.90918 A38 1.60174 -0.00023 0.00000 -0.00300 -0.00296 1.59878 A39 1.57592 -0.00006 0.00000 0.00996 0.01004 1.58596 A40 2.09562 0.00015 0.00000 -0.00135 -0.00132 2.09429 A41 2.09182 -0.00007 0.00000 -0.00095 -0.00100 2.09082 A42 2.01168 -0.00020 0.00000 -0.00239 -0.00241 2.00927 D1 1.43877 -0.00004 0.00000 -0.01221 -0.01212 1.42665 D2 -2.13491 -0.00006 0.00000 0.00472 0.00490 -2.13001 D3 -0.36996 0.00037 0.00000 0.00019 0.00016 -0.36980 D4 -0.07683 -0.00021 0.00000 -0.01065 -0.01059 -0.08742 D5 -3.00038 0.00008 0.00000 -0.00249 -0.00237 -3.00275 D6 -1.58998 -0.00038 0.00000 0.01030 0.01021 -1.57977 D7 -2.76084 -0.00046 0.00000 -0.02932 -0.02932 -2.79016 D8 0.59879 -0.00017 0.00000 -0.02116 -0.02110 0.57769 D9 2.00919 -0.00063 0.00000 -0.00837 -0.00852 2.00068 D10 1.93236 -0.00072 0.00000 -0.02009 -0.02013 1.91223 D11 -0.99119 -0.00043 0.00000 -0.01193 -0.01191 -1.00310 D12 0.41921 -0.00088 0.00000 0.00085 0.00068 0.41988 D13 -1.09358 0.00003 0.00000 0.01054 0.01056 -1.08302 D14 0.91455 -0.00024 0.00000 0.00378 0.00368 0.91823 D15 3.06620 0.00003 0.00000 0.00038 0.00045 3.06666 D16 0.89928 -0.00018 0.00000 0.00377 0.00384 0.90312 D17 2.90741 -0.00045 0.00000 -0.00298 -0.00304 2.90438 D18 -1.22412 -0.00017 0.00000 -0.00638 -0.00626 -1.23038 D19 2.98479 0.00107 0.00000 0.01826 0.01837 3.00316 D20 -1.29026 0.00080 0.00000 0.01150 0.01149 -1.27877 D21 0.86139 0.00107 0.00000 0.00810 0.00826 0.86965 D22 0.86878 -0.00020 0.00000 0.00325 0.00326 0.87204 D23 2.90139 -0.00012 0.00000 0.01297 0.01288 2.91428 D24 -0.00342 -0.00044 0.00000 0.00449 0.00443 0.00101 D25 0.68513 -0.00003 0.00000 0.01160 0.01161 0.69674 D26 1.00079 0.00026 0.00000 0.01801 0.01801 1.01880 D27 -0.02374 0.00022 0.00000 0.02133 0.02133 -0.00241 D28 -2.92856 -0.00010 0.00000 0.01285 0.01288 -2.91568 D29 -2.24001 0.00031 0.00000 0.01996 0.02006 -2.21996 D30 -1.92435 0.00060 0.00000 0.02637 0.02646 -1.89789 D31 1.87791 0.00112 0.00000 0.01367 0.01381 1.89172 D32 -1.02691 0.00080 0.00000 0.00519 0.00536 -1.02156 D33 -0.33836 0.00121 0.00000 0.01230 0.01253 -0.32583 D34 -0.02270 0.00150 0.00000 0.01871 0.01894 -0.00377 D35 -1.04461 0.00034 0.00000 -0.00153 -0.00166 -1.04627 D36 -3.06979 -0.00005 0.00000 -0.01916 -0.01917 -3.08896 D37 1.10191 -0.00121 0.00000 -0.02910 -0.02912 1.07279 D38 -0.59654 0.00032 0.00000 0.01134 0.01141 -0.58513 D39 3.00438 0.00017 0.00000 0.00853 0.00859 3.01297 D40 2.78280 0.00010 0.00000 0.00376 0.00380 2.78660 D41 0.10053 -0.00004 0.00000 0.00095 0.00098 0.10152 D42 -2.02538 -0.00004 0.00000 0.00614 0.00616 -2.01921 D43 1.57554 -0.00018 0.00000 0.00333 0.00335 1.57889 D44 0.02248 -0.00041 0.00000 -0.01434 -0.01432 0.00816 D45 -2.14343 -0.00060 0.00000 -0.02123 -0.02130 -2.16474 D46 -2.14132 0.00029 0.00000 -0.00901 -0.00897 -2.15029 D47 1.97595 0.00011 0.00000 -0.01590 -0.01595 1.96000 D48 1.25304 -0.00002 0.00000 -0.00088 -0.00084 1.25220 D49 -2.88707 0.00018 0.00000 -0.00269 -0.00266 -2.88973 D50 -0.87499 -0.00003 0.00000 -0.00478 -0.00477 -0.87976 D51 -3.04169 -0.00009 0.00000 -0.00244 -0.00239 -3.04408 D52 -0.89862 0.00010 0.00000 -0.00426 -0.00420 -0.90282 D53 1.11347 -0.00010 0.00000 -0.00635 -0.00632 1.10715 D54 -0.37044 -0.00016 0.00000 -0.00241 -0.00243 -0.37286 D55 -2.00743 -0.00011 0.00000 0.02500 0.02491 -1.98252 D56 1.58664 -0.00030 0.00000 0.00003 0.00009 1.58673 D57 0.46624 0.00009 0.00000 0.00050 0.00072 0.46696 D58 2.05862 0.00040 0.00000 -0.00121 -0.00084 2.05778 D59 -1.53491 0.00045 0.00000 0.02247 0.02282 -1.51209 D60 -0.37274 -0.00029 0.00000 0.00356 0.00351 -0.36923 D61 -0.01952 -0.00002 0.00000 0.01049 0.01045 -0.00907 D62 -1.83198 -0.00015 0.00000 0.01243 0.01245 -1.81953 D63 1.75873 0.00020 0.00000 0.02488 0.02484 1.78357 D64 -2.13688 -0.00053 0.00000 -0.01017 -0.01013 -2.14702 D65 -1.78366 -0.00026 0.00000 -0.00324 -0.00319 -1.78686 D66 2.68706 -0.00039 0.00000 -0.00129 -0.00119 2.68587 D67 -0.00542 -0.00004 0.00000 0.01116 0.01119 0.00578 D68 1.47847 -0.00053 0.00000 -0.03174 -0.03187 1.44660 D69 1.83169 -0.00027 0.00000 -0.02482 -0.02494 1.80675 D70 0.01923 -0.00039 0.00000 -0.02287 -0.02293 -0.00370 D71 -2.67324 -0.00004 0.00000 -0.01042 -0.01055 -2.68379 Item Value Threshold Converged? Maximum Force 0.005083 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.065460 0.001800 NO RMS Displacement 0.010586 0.001200 NO Predicted change in Energy=-3.595864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.673227 1.230247 0.059008 2 1 0 -3.373906 0.407080 -0.052581 3 1 0 -1.633227 0.928195 0.131089 4 6 0 -3.099325 2.446474 0.580801 5 1 0 -4.157404 2.583028 0.795775 6 6 0 -2.267135 3.582605 0.587944 7 1 0 -2.723664 4.546310 0.806532 8 6 0 -0.975501 3.556986 0.074879 9 1 0 -0.364211 2.664375 0.145400 10 1 0 -0.411708 4.482287 -0.009522 11 6 0 -2.125486 1.786604 -2.076785 12 1 0 -1.703334 0.798149 -2.230862 13 1 0 -3.167978 1.881649 -2.358113 14 6 0 -1.297655 2.906513 -2.055459 15 1 0 -1.694162 3.878404 -2.324278 16 1 0 -0.227330 2.789349 -2.198942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086741 0.000000 3 H 1.085372 1.826269 0.000000 4 C 1.390337 2.153067 2.157976 0.000000 5 H 2.139070 2.463397 3.090590 1.088297 0.000000 6 C 2.445051 3.423328 2.767029 1.408327 2.148364 7 H 3.399648 4.277161 3.838754 2.145084 2.431090 8 C 2.880320 3.961124 2.710407 2.449454 3.404819 9 H 2.719512 3.767339 2.150565 2.778112 3.849405 10 H 3.961683 5.038232 3.760778 3.422909 4.276205 11 C 2.274019 2.749371 2.419482 2.906296 3.607573 12 H 2.524065 2.772842 2.366567 3.545591 4.285882 13 H 2.551779 2.744492 3.075819 2.993486 3.379039 14 C 3.028702 3.817002 2.967717 3.226069 4.051215 15 H 3.694774 4.475739 3.838786 3.530494 4.180944 16 H 3.675806 4.492551 3.296890 4.011595 4.945339 6 7 8 9 10 6 C 0.000000 7 H 1.088543 0.000000 8 C 1.390040 2.137791 0.000000 9 H 2.158729 3.089627 1.084161 0.000000 10 H 2.146859 2.452588 1.086816 1.825120 0.000000 11 C 3.216592 4.035754 3.014362 2.968278 3.804907 12 H 4.002092 4.931080 3.668429 3.304947 4.491717 13 H 3.519094 4.160867 3.678745 3.839446 4.458276 14 C 2.895613 3.593526 2.250609 2.402859 2.730169 15 H 2.982756 3.362729 2.525022 3.056459 2.714306 16 H 3.543557 4.283862 2.513820 2.351657 2.773732 11 12 13 14 15 11 C 0.000000 12 H 1.085816 0.000000 13 H 1.083959 1.826293 0.000000 14 C 1.392822 2.154192 2.154078 0.000000 15 H 2.150098 3.081685 2.481997 1.083537 0.000000 16 H 2.150213 2.478808 3.081666 1.086237 1.831214 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 0.479019 1.432274 0.490488 2 1 0 0.442789 2.512389 0.376263 3 1 0 0.138208 1.070994 1.455556 4 6 0 1.347559 0.674768 -0.287239 5 1 0 1.925277 1.172113 -1.063950 6 6 0 1.307173 -0.732980 -0.286755 7 1 0 1.855465 -1.257973 -1.066938 8 6 0 0.399638 -1.446949 0.487092 9 1 0 0.080517 -1.078796 1.455611 10 1 0 0.321575 -2.524378 0.367839 11 6 0 -1.557783 0.728486 -0.235656 12 1 0 -2.040228 1.291565 0.557556 13 1 0 -1.450765 1.266085 -1.170804 14 6 0 -1.586938 -0.663983 -0.224048 15 1 0 -1.505882 -1.215239 -1.153348 16 1 0 -2.098962 -1.186455 0.578926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3289304 3.4613690 2.2514044 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7278734701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001521 0.001478 0.003114 Ang= -0.43 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494493355 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0063 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 0.000123127 0.000706367 -0.000242986 2 1 -0.000049078 0.000078880 0.000212682 3 1 -0.000832994 0.000439118 0.000180445 4 6 0.001650996 -0.001228413 -0.001298162 5 1 0.000017833 0.000101793 -0.000096494 6 6 -0.000285024 -0.000273190 -0.000057216 7 1 0.000248854 0.000049860 0.000064745 8 6 -0.000542437 0.000460311 0.000416962 9 1 -0.000330325 -0.000090308 0.000668962 10 1 0.000295155 -0.000178084 -0.000314431 11 6 -0.000350133 -0.000858574 0.000259187 12 1 0.000603301 -0.000138123 -0.000189250 13 1 -0.000320482 0.000583081 0.000658235 14 6 -0.000288558 -0.000395531 -0.000047342 15 1 -0.000022379 0.000411205 -0.000080604 16 1 0.000082143 0.000331607 -0.000134733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650996 RMS 0.000498981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001152314 RMS 0.000214478 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02264 0.00020 0.00190 0.00667 0.00883 Eigenvalues --- 0.01103 0.01340 0.01423 0.01511 0.01725 Eigenvalues --- 0.01776 0.01920 0.02119 0.02517 0.02732 Eigenvalues --- 0.03091 0.03487 0.04185 0.04546 0.04596 Eigenvalues --- 0.05159 0.05417 0.06069 0.06359 0.07273 Eigenvalues --- 0.09053 0.09713 0.11590 0.23797 0.29476 Eigenvalues --- 0.31121 0.32615 0.34150 0.34242 0.36084 Eigenvalues --- 0.37216 0.37569 0.37695 0.39406 0.44924 Eigenvalues --- 0.47748 0.52740 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D38 D8 1 0.53978 0.43109 0.20722 0.17528 -0.17089 R5 D71 D9 D42 D2 1 0.16648 -0.16375 -0.15691 0.14594 0.14364 RFO step: Lambda0=2.422929881D-07 Lambda=-5.40758838D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.03367915 RMS(Int)= 0.00083688 Iteration 2 RMS(Cart)= 0.00079441 RMS(Int)= 0.00033961 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00033961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05364 -0.00005 0.00000 -0.00131 -0.00131 2.05234 R2 2.05106 -0.00080 0.00000 -0.00814 -0.00828 2.04278 R3 2.62736 -0.00115 0.00000 -0.00998 -0.01012 2.61724 R4 4.29727 -0.00029 0.00000 0.01319 0.01345 4.31072 R5 4.47216 0.00009 0.00000 0.08468 0.08488 4.55704 R6 2.05658 -0.00002 0.00000 0.00017 0.00017 2.05675 R7 2.66135 -0.00041 0.00000 -0.00366 -0.00391 2.65744 R8 5.65687 -0.00061 0.00000 -0.15002 -0.15043 5.50644 R9 2.05705 -0.00005 0.00000 -0.00054 -0.00054 2.05651 R10 2.62679 -0.00068 0.00000 -0.00434 -0.00403 2.62277 R11 5.47191 -0.00020 0.00000 -0.09001 -0.09032 5.38160 R12 5.63659 0.00006 0.00000 -0.16687 -0.16705 5.46954 R13 2.04877 -0.00007 0.00000 0.00066 0.00066 2.04943 R14 2.05378 0.00003 0.00000 -0.00039 -0.00039 2.05340 R15 4.25303 0.00040 0.00000 -0.04125 -0.04101 4.21203 R16 2.05189 0.00026 0.00000 0.00489 0.00488 2.05677 R17 2.04839 0.00011 0.00000 0.00585 0.00643 2.05482 R18 2.63205 0.00017 0.00000 -0.00064 -0.00039 2.63166 R19 2.04759 0.00033 0.00000 0.00197 0.00224 2.04983 R20 2.05269 0.00006 0.00000 0.00140 0.00140 2.05409 A1 1.99744 0.00013 0.00000 0.01012 0.01004 2.00748 A2 2.09849 0.00003 0.00000 0.00757 0.00718 2.10568 A3 1.81747 0.00002 0.00000 -0.00509 -0.00502 1.81245 A4 2.10852 -0.00024 0.00000 -0.01161 -0.01119 2.09733 A5 1.47029 0.00007 0.00000 0.01379 0.01356 1.48384 A6 1.78471 0.00007 0.00000 -0.02221 -0.02223 1.76248 A7 1.49134 0.00017 0.00000 -0.00366 -0.00369 1.48765 A8 2.07357 -0.00010 0.00000 -0.00400 -0.00423 2.06934 A9 2.12528 0.00043 0.00000 0.00726 0.00720 2.13248 A10 1.01633 0.00011 0.00000 0.01156 0.01106 1.02740 A11 2.06267 -0.00031 0.00000 -0.00649 -0.00638 2.05629 A12 1.76737 -0.00018 0.00000 -0.04309 -0.04284 1.72452 A13 1.74239 0.00026 0.00000 0.01938 0.01928 1.76166 A14 2.05714 0.00022 0.00000 0.00783 0.00783 2.06497 A15 2.13215 -0.00009 0.00000 -0.00901 -0.00941 2.12275 A16 1.57565 -0.00021 0.00000 -0.00282 -0.00294 1.57270 A17 1.76049 -0.00008 0.00000 -0.01115 -0.01154 1.74895 A18 2.07161 -0.00011 0.00000 -0.00016 0.00016 2.07177 A19 2.12992 0.00001 0.00000 -0.02687 -0.02698 2.10295 A20 1.76076 -0.00005 0.00000 -0.03633 -0.03622 1.72454 A21 1.00387 0.00010 0.00000 0.03867 0.03881 1.04268 A22 2.11191 -0.00044 0.00000 -0.02161 -0.02172 2.09018 A23 2.08864 0.00037 0.00000 0.01914 0.01921 2.10784 A24 1.99711 0.00002 0.00000 -0.00156 -0.00147 1.99565 A25 1.47497 0.00024 0.00000 0.05069 0.05093 1.52590 A26 1.82019 -0.00014 0.00000 -0.01625 -0.01595 1.80424 A27 1.57500 0.00014 0.00000 0.02843 0.02855 1.60355 A28 1.60436 0.00002 0.00000 -0.06387 -0.06388 1.54048 A29 1.90234 -0.00013 0.00000 -0.00829 -0.00884 1.89350 A30 2.00084 0.00023 0.00000 0.01927 0.01979 2.02063 A31 2.09793 -0.00012 0.00000 0.00531 0.00506 2.10299 A32 2.10028 -0.00009 0.00000 -0.00442 -0.00593 2.09435 A33 1.38968 -0.00028 0.00000 -0.02124 -0.02144 1.36824 A34 1.30744 -0.00015 0.00000 0.04907 0.04907 1.35651 A35 1.57352 -0.00004 0.00000 0.02223 0.02214 1.59566 A36 2.06653 -0.00004 0.00000 0.03025 0.02935 2.09588 A37 1.90918 -0.00008 0.00000 0.00734 0.00635 1.91553 A38 1.59878 -0.00008 0.00000 -0.00539 -0.00514 1.59364 A39 1.58596 0.00007 0.00000 0.01249 0.01318 1.59914 A40 2.09429 0.00018 0.00000 -0.00617 -0.00572 2.08858 A41 2.09082 0.00004 0.00000 0.00774 0.00705 2.09786 A42 2.00927 -0.00020 0.00000 -0.00861 -0.00849 2.00077 D1 1.42665 0.00003 0.00000 0.00995 0.01012 1.43677 D2 -2.13001 -0.00014 0.00000 0.02730 0.02748 -2.10252 D3 -0.36980 -0.00002 0.00000 0.00942 0.00943 -0.36037 D4 -0.08742 -0.00015 0.00000 -0.01734 -0.01723 -0.10465 D5 -3.00275 -0.00018 0.00000 0.00017 0.00056 -3.00219 D6 -1.57977 -0.00004 0.00000 0.02996 0.02983 -1.54994 D7 -2.79016 0.00002 0.00000 -0.03591 -0.03590 -2.82606 D8 0.57769 -0.00002 0.00000 -0.01840 -0.01810 0.55959 D9 2.00068 0.00012 0.00000 0.01139 0.01116 2.01184 D10 1.91223 -0.00006 0.00000 -0.03638 -0.03638 1.87585 D11 -1.00310 -0.00009 0.00000 -0.01887 -0.01859 -1.02169 D12 0.41988 0.00005 0.00000 0.01093 0.01067 0.43056 D13 -1.08302 -0.00019 0.00000 -0.02366 -0.02350 -1.10653 D14 0.91823 0.00004 0.00000 -0.00454 -0.00475 0.91348 D15 3.06666 -0.00009 0.00000 -0.03920 -0.03872 3.02794 D16 0.90312 -0.00005 0.00000 -0.01004 -0.01007 0.89305 D17 2.90438 0.00019 0.00000 0.00907 0.00868 2.91306 D18 -1.23038 0.00006 0.00000 -0.02559 -0.02529 -1.25567 D19 3.00316 -0.00027 0.00000 -0.01949 -0.01924 2.98391 D20 -1.27877 -0.00004 0.00000 -0.00038 -0.00049 -1.27927 D21 0.86965 -0.00017 0.00000 -0.03503 -0.03446 0.83519 D22 0.87204 -0.00009 0.00000 -0.02182 -0.02153 0.85051 D23 2.91428 0.00002 0.00000 0.00895 0.00854 2.92282 D24 0.00101 -0.00005 0.00000 0.01561 0.01549 0.01649 D25 0.69674 0.00005 0.00000 0.03994 0.03978 0.73652 D26 1.01880 0.00004 0.00000 0.05626 0.05592 1.07472 D27 -0.00241 -0.00004 0.00000 0.02605 0.02595 0.02354 D28 -2.91568 -0.00010 0.00000 0.03272 0.03290 -2.88278 D29 -2.21996 0.00000 0.00000 0.05704 0.05719 -2.16276 D30 -1.89789 -0.00001 0.00000 0.07337 0.07334 -1.82456 D31 1.89172 -0.00020 0.00000 -0.01554 -0.01538 1.87633 D32 -1.02156 -0.00027 0.00000 -0.00888 -0.00843 -1.02999 D33 -0.32583 -0.00017 0.00000 0.01545 0.01586 -0.30997 D34 -0.00377 -0.00018 0.00000 0.03177 0.03200 0.02824 D35 -1.04627 -0.00001 0.00000 -0.02814 -0.02893 -1.07520 D36 -3.08896 0.00001 0.00000 -0.04793 -0.04823 -3.13718 D37 1.07279 0.00031 0.00000 -0.03354 -0.03380 1.03899 D38 -0.58513 -0.00019 0.00000 -0.01343 -0.01375 -0.59889 D39 3.01297 -0.00007 0.00000 -0.00302 -0.00349 3.00948 D40 2.78660 -0.00029 0.00000 -0.00771 -0.00774 2.77886 D41 0.10152 -0.00017 0.00000 0.00271 0.00253 0.10404 D42 -2.01921 -0.00023 0.00000 -0.03245 -0.03189 -2.05111 D43 1.57889 -0.00011 0.00000 -0.02204 -0.02163 1.55726 D44 0.00816 0.00011 0.00000 -0.03576 -0.03510 -0.02695 D45 -2.16474 0.00010 0.00000 -0.07099 -0.07139 -2.23613 D46 -2.15029 -0.00001 0.00000 -0.03209 -0.03167 -2.18196 D47 1.96000 -0.00002 0.00000 -0.06732 -0.06796 1.89204 D48 1.25220 -0.00028 0.00000 -0.08154 -0.08171 1.17048 D49 -2.88973 -0.00013 0.00000 -0.08872 -0.08857 -2.97830 D50 -0.87976 -0.00033 0.00000 -0.09702 -0.09675 -0.97651 D51 -3.04408 -0.00020 0.00000 -0.07132 -0.07162 -3.11570 D52 -0.90282 -0.00006 0.00000 -0.07850 -0.07848 -0.98130 D53 1.10715 -0.00026 0.00000 -0.08680 -0.08666 1.02049 D54 -0.37286 0.00015 0.00000 0.00999 0.00980 -0.36306 D55 -1.98252 0.00005 0.00000 0.06680 0.06651 -1.91600 D56 1.58673 0.00006 0.00000 0.01941 0.01895 1.60567 D57 0.46696 -0.00015 0.00000 0.00727 0.00808 0.47504 D58 2.05778 0.00003 0.00000 0.01005 0.00979 2.06758 D59 -1.51209 0.00002 0.00000 0.06011 0.06000 -1.45209 D60 -0.36923 0.00011 0.00000 0.02550 0.02540 -0.34383 D61 -0.00907 0.00000 0.00000 0.05610 0.05576 0.04669 D62 -1.81953 0.00005 0.00000 0.06100 0.06082 -1.75871 D63 1.78357 0.00005 0.00000 0.08042 0.08022 1.86379 D64 -2.14702 0.00008 0.00000 -0.00703 -0.00687 -2.15389 D65 -1.78686 -0.00004 0.00000 0.02356 0.02350 -1.76336 D66 2.68587 0.00002 0.00000 0.02847 0.02855 2.71442 D67 0.00578 0.00002 0.00000 0.04789 0.04796 0.05373 D68 1.44660 0.00000 0.00000 -0.06306 -0.06285 1.38374 D69 1.80675 -0.00011 0.00000 -0.03247 -0.03249 1.77427 D70 -0.00370 -0.00006 0.00000 -0.02756 -0.02743 -0.03114 D71 -2.68379 -0.00006 0.00000 -0.00814 -0.00803 -2.69182 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.142225 0.001800 NO RMS Displacement 0.033652 0.001200 NO Predicted change in Energy=-2.896167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.673261 1.226402 0.067916 2 1 0 -3.375227 0.406332 -0.051391 3 1 0 -1.637731 0.931492 0.164103 4 6 0 -3.095875 2.452332 0.554399 5 1 0 -4.160274 2.607409 0.720512 6 6 0 -2.258129 3.581730 0.568421 7 1 0 -2.705559 4.553865 0.766079 8 6 0 -0.961866 3.532483 0.074895 9 1 0 -0.378140 2.625099 0.184805 10 1 0 -0.368644 4.437843 -0.020680 11 6 0 -2.110306 1.778884 -2.072511 12 1 0 -1.659705 0.803073 -2.243858 13 1 0 -3.171536 1.855558 -2.296714 14 6 0 -1.321011 2.925752 -2.039561 15 1 0 -1.764320 3.889302 -2.266867 16 1 0 -0.253666 2.860699 -2.234663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086050 0.000000 3 H 1.080992 1.827874 0.000000 4 C 1.384982 2.152007 2.142771 0.000000 5 H 2.131729 2.461071 3.079206 1.088387 0.000000 6 C 2.443443 3.422752 2.751750 1.406256 2.142566 7 H 3.400072 4.280040 3.824162 2.147928 2.430424 8 C 2.871747 3.951339 2.688848 2.439395 3.391518 9 H 2.690278 3.736475 2.110759 2.748187 3.819925 10 H 3.953791 5.029271 3.733527 3.422099 4.275080 11 C 2.281137 2.751155 2.438000 2.885400 3.562275 12 H 2.559454 2.811998 2.411483 3.551462 4.277378 13 H 2.497117 2.680153 3.043366 2.913882 3.262903 14 C 3.026190 3.810525 2.988899 3.178505 3.972500 15 H 3.656286 4.431076 3.830702 3.434744 4.038351 16 H 3.718499 4.531527 3.375138 4.002972 4.904977 6 7 8 9 10 6 C 0.000000 7 H 1.088259 0.000000 8 C 1.387909 2.135749 0.000000 9 H 2.143983 3.078132 1.084509 0.000000 10 H 2.156414 2.468526 1.086611 1.824378 0.000000 11 C 3.201036 4.014030 3.000896 2.968494 3.783313 12 H 3.998495 4.921582 3.648736 3.295542 4.452068 13 H 3.467417 4.108369 3.649555 3.814865 4.439001 14 C 2.847818 3.526944 2.228908 2.434584 2.696164 15 H 2.894358 3.244431 2.501020 3.087134 2.700770 16 H 3.520659 4.228834 2.507369 2.434097 2.720721 11 12 13 14 15 11 C 0.000000 12 H 1.088397 0.000000 13 H 1.087362 1.842865 0.000000 14 C 1.392615 2.159217 2.153111 0.000000 15 H 2.147404 3.088087 2.473311 1.084721 0.000000 16 H 2.154931 2.492159 3.086766 1.086978 1.827877 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 0.499401 1.432376 0.492325 2 1 0 0.463894 2.511112 0.371602 3 1 0 0.183345 1.070028 1.460497 4 6 0 1.329578 0.659945 -0.302867 5 1 0 1.869639 1.143221 -1.114880 6 6 0 1.283188 -0.745492 -0.290607 7 1 0 1.805757 -1.286074 -1.077373 8 6 0 0.384444 -1.437017 0.509609 9 1 0 0.112363 -1.039435 1.481236 10 1 0 0.275058 -2.514380 0.419906 11 6 0 -1.553558 0.735771 -0.217383 12 1 0 -2.053662 1.276540 0.583912 13 1 0 -1.389643 1.295551 -1.135061 14 6 0 -1.562850 -0.656571 -0.243374 15 1 0 -1.434995 -1.176807 -1.186574 16 1 0 -2.112972 -1.213832 0.510515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3223923 3.5166456 2.2862313 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5017555773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001016 -0.001096 0.003308 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494149965 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0061 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 0.000362840 -0.000448679 -0.001538929 2 1 -0.000051332 -0.000017583 0.000355988 3 1 0.001872986 -0.001915081 -0.000231893 4 6 -0.003494574 0.001747046 0.001142833 5 1 -0.000100307 -0.000096872 0.001267915 6 6 -0.000840128 0.002091144 0.001299862 7 1 -0.000595974 -0.000153410 -0.000116695 8 6 0.001783063 -0.001237059 -0.000560438 9 1 0.000989935 -0.000027723 -0.001504070 10 1 -0.000615198 0.000370849 0.000670385 11 6 -0.003025792 -0.000932702 0.001954413 12 1 -0.001017353 0.001453961 -0.000136168 13 1 0.003180006 -0.001053841 -0.001599776 14 6 0.001412437 0.001171108 -0.000917382 15 1 0.000299382 -0.000377079 -0.000418083 16 1 -0.000159991 -0.000574079 0.000332039 ------------------------------------------------------------------- Cartesian Forces: Max 0.003494574 RMS 0.001295227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002487681 RMS 0.000560481 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02357 0.00088 0.00443 0.00685 0.00951 Eigenvalues --- 0.01081 0.01340 0.01429 0.01517 0.01719 Eigenvalues --- 0.01812 0.01948 0.02151 0.02546 0.02736 Eigenvalues --- 0.03104 0.03517 0.04203 0.04564 0.04617 Eigenvalues --- 0.05191 0.05487 0.06081 0.06391 0.07300 Eigenvalues --- 0.09067 0.09878 0.11895 0.23900 0.29801 Eigenvalues --- 0.31248 0.32720 0.34157 0.34245 0.36006 Eigenvalues --- 0.37224 0.37570 0.37696 0.39407 0.45381 Eigenvalues --- 0.48297 0.53006 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D38 D8 1 -0.54468 -0.43359 -0.21549 -0.17409 0.16046 D9 D71 D42 R5 D66 1 0.15895 0.15173 -0.14478 -0.14381 -0.14236 RFO step: Lambda0=1.649144648D-05 Lambda=-7.33160394D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02206408 RMS(Int)= 0.00036392 Iteration 2 RMS(Cart)= 0.00034033 RMS(Int)= 0.00014995 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05234 0.00001 0.00000 0.00096 0.00096 2.05330 R2 2.04278 0.00196 0.00000 0.00563 0.00560 2.04838 R3 2.61724 0.00249 0.00000 0.00663 0.00654 2.62378 R4 4.31072 -0.00011 0.00000 -0.00803 -0.00788 4.30284 R5 4.55704 -0.00041 0.00000 -0.05608 -0.05602 4.50102 R6 2.05675 0.00028 0.00000 0.00016 0.00016 2.05691 R7 2.65744 0.00130 0.00000 0.00350 0.00338 2.66082 R8 5.50644 0.00091 0.00000 0.10501 0.10481 5.61125 R9 2.05651 0.00009 0.00000 0.00027 0.00027 2.05678 R10 2.62277 0.00225 0.00000 0.00231 0.00242 2.62519 R11 5.38160 0.00087 0.00000 0.06401 0.06391 5.44551 R12 5.46954 0.00031 0.00000 0.10988 0.10982 5.57936 R13 2.04943 0.00040 0.00000 -0.00030 -0.00030 2.04913 R14 2.05340 -0.00009 0.00000 0.00024 0.00024 2.05363 R15 4.21203 -0.00059 0.00000 0.03355 0.03367 4.24570 R16 2.05677 -0.00125 0.00000 -0.00394 -0.00394 2.05283 R17 2.05482 -0.00219 0.00000 -0.00662 -0.00636 2.04845 R18 2.63166 0.00103 0.00000 0.00038 0.00050 2.63216 R19 2.04983 -0.00028 0.00000 -0.00143 -0.00134 2.04849 R20 2.05409 -0.00018 0.00000 -0.00097 -0.00097 2.05313 A1 2.00748 -0.00037 0.00000 -0.00715 -0.00714 2.00034 A2 2.10568 -0.00040 0.00000 -0.00883 -0.00907 2.09660 A3 1.81245 0.00011 0.00000 0.00955 0.00962 1.82208 A4 2.09733 0.00078 0.00000 0.01049 0.01066 2.10798 A5 1.48384 0.00003 0.00000 -0.01094 -0.01105 1.47279 A6 1.76248 -0.00006 0.00000 0.01499 0.01500 1.77748 A7 1.48765 -0.00056 0.00000 0.00704 0.00710 1.49475 A8 2.06934 0.00033 0.00000 0.00300 0.00288 2.07222 A9 2.13248 -0.00060 0.00000 -0.00254 -0.00257 2.12991 A10 1.02740 -0.00044 0.00000 -0.00824 -0.00846 1.01893 A11 2.05629 0.00028 0.00000 0.00299 0.00299 2.05928 A12 1.72452 0.00080 0.00000 0.03341 0.03351 1.75803 A13 1.76166 -0.00043 0.00000 -0.01178 -0.01179 1.74987 A14 2.06497 -0.00026 0.00000 -0.00472 -0.00473 2.06024 A15 2.12275 -0.00024 0.00000 0.00520 0.00504 2.12778 A16 1.57270 0.00019 0.00000 0.00085 0.00079 1.57350 A17 1.74895 0.00005 0.00000 0.00641 0.00625 1.75521 A18 2.07177 0.00049 0.00000 0.00085 0.00098 2.07274 A19 2.10295 0.00008 0.00000 0.01874 0.01870 2.12165 A20 1.72454 0.00018 0.00000 0.02479 0.02482 1.74936 A21 1.04268 -0.00019 0.00000 -0.02393 -0.02387 1.01881 A22 2.09018 0.00112 0.00000 0.01456 0.01452 2.10470 A23 2.10784 -0.00086 0.00000 -0.01176 -0.01174 2.09610 A24 1.99565 -0.00011 0.00000 0.00089 0.00091 1.99656 A25 1.52590 -0.00048 0.00000 -0.03530 -0.03519 1.49070 A26 1.80424 0.00033 0.00000 0.01006 0.01018 1.81442 A27 1.60355 -0.00005 0.00000 -0.01440 -0.01432 1.58923 A28 1.54048 0.00027 0.00000 0.04289 0.04292 1.58340 A29 1.89350 0.00021 0.00000 0.00744 0.00720 1.90069 A30 2.02063 -0.00037 0.00000 -0.01265 -0.01257 2.00806 A31 2.10299 0.00008 0.00000 -0.00529 -0.00541 2.09758 A32 2.09435 0.00011 0.00000 0.00388 0.00313 2.09748 A33 1.36824 0.00067 0.00000 0.01275 0.01268 1.38092 A34 1.35651 0.00042 0.00000 -0.03404 -0.03404 1.32248 A35 1.59566 -0.00002 0.00000 -0.01445 -0.01446 1.58120 A36 2.09588 0.00017 0.00000 -0.02151 -0.02185 2.07403 A37 1.91553 0.00007 0.00000 -0.00496 -0.00530 1.91023 A38 1.59364 0.00020 0.00000 0.00222 0.00232 1.59596 A39 1.59914 -0.00023 0.00000 -0.01170 -0.01144 1.58771 A40 2.08858 -0.00023 0.00000 0.00429 0.00447 2.09305 A41 2.09786 0.00000 0.00000 -0.00247 -0.00284 2.09503 A42 2.00077 0.00023 0.00000 0.00519 0.00525 2.00602 D1 1.43677 0.00037 0.00000 0.00168 0.00179 1.43856 D2 -2.10252 0.00030 0.00000 -0.01488 -0.01481 -2.11733 D3 -0.36037 0.00025 0.00000 -0.00371 -0.00371 -0.36408 D4 -0.10465 0.00020 0.00000 0.01137 0.01145 -0.09319 D5 -3.00219 0.00011 0.00000 -0.00555 -0.00534 -3.00753 D6 -1.54994 -0.00037 0.00000 -0.02571 -0.02573 -1.57567 D7 -2.82606 0.00025 0.00000 0.02814 0.02818 -2.79788 D8 0.55959 0.00017 0.00000 0.01123 0.01139 0.57097 D9 2.01184 -0.00032 0.00000 -0.00893 -0.00901 2.00283 D10 1.87585 0.00010 0.00000 0.03015 0.03014 1.90599 D11 -1.02169 0.00002 0.00000 0.01323 0.01335 -1.00834 D12 0.43056 -0.00047 0.00000 -0.00693 -0.00705 0.42351 D13 -1.10653 0.00014 0.00000 0.00919 0.00928 -1.09725 D14 0.91348 -0.00023 0.00000 -0.00227 -0.00229 0.91119 D15 3.02794 0.00003 0.00000 0.01908 0.01936 3.04730 D16 0.89305 -0.00023 0.00000 -0.00054 -0.00056 0.89249 D17 2.91306 -0.00060 0.00000 -0.01201 -0.01213 2.90092 D18 -1.25567 -0.00035 0.00000 0.00934 0.00952 -1.24615 D19 2.98391 0.00056 0.00000 0.00840 0.00847 2.99238 D20 -1.27927 0.00020 0.00000 -0.00306 -0.00310 -1.28237 D21 0.83519 0.00045 0.00000 0.01829 0.01855 0.85374 D22 0.85051 -0.00024 0.00000 0.00720 0.00728 0.85779 D23 2.92282 -0.00008 0.00000 -0.00472 -0.00489 2.91792 D24 0.01649 -0.00007 0.00000 -0.01128 -0.01133 0.00516 D25 0.73652 -0.00021 0.00000 -0.02593 -0.02601 0.71051 D26 1.07472 -0.00023 0.00000 -0.03642 -0.03655 1.03817 D27 0.02354 -0.00017 0.00000 -0.02152 -0.02156 0.00198 D28 -2.88278 -0.00016 0.00000 -0.02808 -0.02799 -2.91078 D29 -2.16276 -0.00030 0.00000 -0.04274 -0.04267 -2.20543 D30 -1.82456 -0.00032 0.00000 -0.05323 -0.05322 -1.87777 D31 1.87633 0.00062 0.00000 0.01198 0.01208 1.88841 D32 -1.02999 0.00063 0.00000 0.00542 0.00564 -1.02435 D33 -0.30997 0.00050 0.00000 -0.00923 -0.00904 -0.31900 D34 0.02824 0.00047 0.00000 -0.01972 -0.01958 0.00865 D35 -1.07520 0.00010 0.00000 0.01708 0.01674 -1.05846 D36 -3.13718 0.00013 0.00000 0.03245 0.03233 -3.10485 D37 1.03899 -0.00030 0.00000 0.02218 0.02206 1.06105 D38 -0.59889 0.00055 0.00000 0.01252 0.01240 -0.58648 D39 3.00948 0.00022 0.00000 0.00317 0.00300 3.01247 D40 2.77886 0.00067 0.00000 0.00666 0.00666 2.78552 D41 0.10404 0.00033 0.00000 -0.00268 -0.00275 0.10130 D42 -2.05111 0.00046 0.00000 0.02382 0.02402 -2.02709 D43 1.55726 0.00013 0.00000 0.01448 0.01461 1.57187 D44 -0.02695 -0.00006 0.00000 0.02084 0.02112 -0.00582 D45 -2.23613 -0.00012 0.00000 0.04452 0.04429 -2.19184 D46 -2.18196 0.00010 0.00000 0.01868 0.01888 -2.16308 D47 1.89204 0.00004 0.00000 0.04236 0.04205 1.93409 D48 1.17048 0.00058 0.00000 0.05059 0.05050 1.22099 D49 -2.97830 0.00044 0.00000 0.05499 0.05505 -2.92326 D50 -0.97651 0.00067 0.00000 0.05984 0.05996 -0.91655 D51 -3.11570 0.00037 0.00000 0.04359 0.04346 -3.07224 D52 -0.98130 0.00022 0.00000 0.04800 0.04801 -0.93329 D53 1.02049 0.00045 0.00000 0.05285 0.05292 1.07341 D54 -0.36306 -0.00028 0.00000 -0.00420 -0.00425 -0.36731 D55 -1.91600 -0.00054 0.00000 -0.04459 -0.04464 -1.96064 D56 1.60567 -0.00004 0.00000 -0.00620 -0.00640 1.59928 D57 0.47504 0.00033 0.00000 -0.00572 -0.00534 0.46970 D58 2.06758 0.00041 0.00000 -0.00077 -0.00084 2.06674 D59 -1.45209 -0.00010 0.00000 -0.04107 -0.04106 -1.49315 D60 -0.34383 -0.00039 0.00000 -0.01424 -0.01433 -0.35816 D61 0.04669 0.00005 0.00000 -0.03339 -0.03352 0.01317 D62 -1.75871 -0.00014 0.00000 -0.03502 -0.03511 -1.79382 D63 1.86379 -0.00019 0.00000 -0.05290 -0.05301 1.81078 D64 -2.15389 -0.00050 0.00000 0.00135 0.00139 -2.15250 D65 -1.76336 -0.00007 0.00000 -0.01780 -0.01780 -1.78117 D66 2.71442 -0.00025 0.00000 -0.01943 -0.01939 2.69502 D67 0.05373 -0.00031 0.00000 -0.03731 -0.03729 0.01645 D68 1.38374 0.00013 0.00000 0.04501 0.04509 1.42883 D69 1.77427 0.00056 0.00000 0.02587 0.02590 1.80017 D70 -0.03114 0.00038 0.00000 0.02424 0.02431 -0.00683 D71 -2.69182 0.00032 0.00000 0.00635 0.00641 -2.68541 Item Value Threshold Converged? Maximum Force 0.002488 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.101537 0.001800 NO RMS Displacement 0.022077 0.001200 NO Predicted change in Energy=-3.921624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.674545 1.228752 0.061737 2 1 0 -3.379267 0.408774 -0.046031 3 1 0 -1.636977 0.924931 0.139894 4 6 0 -3.097851 2.449045 0.571119 5 1 0 -4.157613 2.591928 0.774244 6 6 0 -2.264223 3.583748 0.581347 7 1 0 -2.717857 4.550065 0.793639 8 6 0 -0.970591 3.549184 0.076209 9 1 0 -0.369883 2.650189 0.158519 10 1 0 -0.395275 4.466917 -0.011966 11 6 0 -2.118711 1.782208 -2.075856 12 1 0 -1.683394 0.800267 -2.238225 13 1 0 -3.166347 1.869312 -2.340276 14 6 0 -1.306144 2.913269 -2.052356 15 1 0 -1.720838 3.882360 -2.305286 16 1 0 -0.235736 2.817306 -2.211823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086559 0.000000 3 H 1.083957 1.826625 0.000000 4 C 1.388443 2.150064 2.154770 0.000000 5 H 2.136682 2.458625 3.087861 1.088472 0.000000 6 C 2.446295 3.423066 2.767241 1.408044 2.146122 7 H 3.401275 4.277007 3.838916 2.146670 2.430549 8 C 2.878902 3.959651 2.708289 2.445502 3.400104 9 H 2.709486 3.757947 2.140651 2.766316 3.837891 10 H 3.960582 5.037250 3.756401 3.422822 4.276552 11 C 2.276965 2.755995 2.424157 2.899977 3.596642 12 H 2.540828 2.799101 2.381836 3.551278 4.290312 13 H 2.534137 2.728014 3.063016 2.969344 3.347389 14 C 3.029771 3.820428 2.978070 3.210661 4.027879 15 H 3.681575 4.463229 3.838271 3.496322 4.133593 16 H 3.693286 4.513697 3.327931 4.009001 4.934421 6 7 8 9 10 6 C 0.000000 7 H 1.088403 0.000000 8 C 1.389188 2.137617 0.000000 9 H 2.153797 3.086404 1.084351 0.000000 10 H 2.150576 2.459736 1.086736 1.824886 0.000000 11 C 3.213634 4.031626 3.011938 2.967191 3.799676 12 H 4.004387 4.931865 3.663501 3.300288 4.478817 13 H 3.505566 4.148373 3.671882 3.830660 4.455045 14 C 2.881640 3.573755 2.246725 2.415319 2.721525 15 H 2.952471 3.323133 2.519007 3.068169 2.712590 16 H 3.536098 4.265698 2.512120 2.380009 2.754277 11 12 13 14 15 11 C 0.000000 12 H 1.086312 0.000000 13 H 1.083996 1.830962 0.000000 14 C 1.392881 2.154447 2.152464 0.000000 15 H 2.149786 3.083050 2.478525 1.084012 0.000000 16 H 2.153023 2.482912 3.082803 1.086467 1.829919 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 0.483662 1.434335 0.489931 2 1 0 0.453357 2.514030 0.371815 3 1 0 0.149227 1.076443 1.456900 4 6 0 1.339937 0.671443 -0.292734 5 1 0 1.908404 1.164272 -1.079332 6 6 0 1.301008 -0.736056 -0.288343 7 1 0 1.842442 -1.265365 -1.070201 8 6 0 0.398382 -1.443297 0.495826 9 1 0 0.093002 -1.063456 1.464476 10 1 0 0.310950 -2.521179 0.388487 11 6 0 -1.558749 0.728724 -0.227870 12 1 0 -2.051252 1.279805 0.568260 13 1 0 -1.436279 1.274629 -1.156328 14 6 0 -1.579180 -0.664001 -0.231994 15 1 0 -1.478711 -1.203511 -1.166829 16 1 0 -2.101503 -1.202556 0.553849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3240723 3.4760795 2.2605276 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9174017373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000528 0.000697 -0.003050 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494537045 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0062 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 -0.000037237 0.000309815 -0.000374788 2 1 0.000078986 -0.000074693 -0.000068204 3 1 0.000044343 -0.000105972 0.000070542 4 6 0.000022172 0.000091269 -0.000017208 5 1 0.000031162 -0.000061418 0.000142074 6 6 -0.000234264 0.000024030 0.000174906 7 1 -0.000020404 -0.000014236 -0.000013363 8 6 0.000192433 -0.000042093 0.000147635 9 1 0.000027546 -0.000022243 -0.000076311 10 1 -0.000053374 0.000027405 0.000013224 11 6 -0.000298724 -0.000231071 0.000441001 12 1 0.000054070 0.000054761 0.000027786 13 1 0.000097157 0.000016261 -0.000099603 14 6 0.000088924 0.000051464 -0.000208264 15 1 0.000053649 0.000077516 -0.000148483 16 1 -0.000046439 -0.000100794 -0.000010943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441001 RMS 0.000138861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183078 RMS 0.000040199 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02340 0.00112 0.00539 0.00688 0.00928 Eigenvalues --- 0.01103 0.01364 0.01401 0.01511 0.01715 Eigenvalues --- 0.01828 0.01939 0.02192 0.02571 0.02738 Eigenvalues --- 0.03107 0.03496 0.04193 0.04564 0.04612 Eigenvalues --- 0.05190 0.05517 0.06073 0.06378 0.07297 Eigenvalues --- 0.09088 0.09907 0.11788 0.23862 0.29711 Eigenvalues --- 0.31245 0.32656 0.34154 0.34245 0.36070 Eigenvalues --- 0.37225 0.37569 0.37696 0.39407 0.45167 Eigenvalues --- 0.47964 0.52974 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D38 D8 1 0.54245 0.43259 0.21712 0.17208 -0.16766 D9 D71 D42 R5 D66 1 -0.15800 -0.15476 0.14703 0.14679 0.14517 RFO step: Lambda0=6.469553369D-07 Lambda=-2.10955262D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00783351 RMS(Int)= 0.00005080 Iteration 2 RMS(Cart)= 0.00004788 RMS(Int)= 0.00002287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05330 0.00001 0.00000 0.00003 0.00003 2.05333 R2 2.04838 0.00006 0.00000 -0.00019 -0.00019 2.04819 R3 2.62378 0.00002 0.00000 0.00082 0.00083 2.62461 R4 4.30284 -0.00018 0.00000 -0.01378 -0.01381 4.28903 R5 4.50102 -0.00008 0.00000 -0.00832 -0.00828 4.49274 R6 2.05691 -0.00001 0.00000 -0.00016 -0.00016 2.05676 R7 2.66082 -0.00006 0.00000 -0.00004 -0.00005 2.66077 R8 5.61125 -0.00002 0.00000 0.00274 0.00273 5.61397 R9 2.05678 -0.00001 0.00000 0.00002 0.00002 2.05680 R10 2.62519 0.00012 0.00000 -0.00105 -0.00104 2.62415 R11 5.44551 0.00008 0.00000 0.01683 0.01680 5.46231 R12 5.57936 0.00013 0.00000 0.03016 0.03017 5.60953 R13 2.04913 0.00003 0.00000 -0.00003 -0.00003 2.04909 R14 2.05363 -0.00001 0.00000 -0.00005 -0.00005 2.05358 R15 4.24570 0.00007 0.00000 0.01859 0.01859 4.26429 R16 2.05283 -0.00003 0.00000 0.00023 0.00022 2.05305 R17 2.04845 -0.00007 0.00000 0.00031 0.00035 2.04881 R18 2.63216 0.00006 0.00000 0.00007 0.00008 2.63224 R19 2.04849 0.00006 0.00000 0.00063 0.00067 2.04915 R20 2.05313 -0.00004 0.00000 -0.00016 -0.00016 2.05297 A1 2.00034 -0.00005 0.00000 -0.00127 -0.00127 1.99907 A2 2.09660 0.00005 0.00000 0.00313 0.00313 2.09973 A3 1.82208 -0.00006 0.00000 -0.00544 -0.00544 1.81664 A4 2.10798 -0.00001 0.00000 -0.00263 -0.00261 2.10537 A5 1.47279 0.00003 0.00000 0.00360 0.00360 1.47639 A6 1.77748 0.00005 0.00000 0.00294 0.00293 1.78041 A7 1.49475 -0.00004 0.00000 -0.00871 -0.00874 1.48601 A8 2.07222 -0.00001 0.00000 0.00017 0.00016 2.07238 A9 2.12991 -0.00002 0.00000 -0.00140 -0.00140 2.12852 A10 1.01893 -0.00005 0.00000 0.00146 0.00145 1.02038 A11 2.05928 0.00003 0.00000 0.00086 0.00087 2.06015 A12 1.75803 0.00002 0.00000 -0.00087 -0.00085 1.75718 A13 1.74987 0.00003 0.00000 -0.00246 -0.00250 1.74737 A14 2.06024 0.00000 0.00000 -0.00052 -0.00052 2.05973 A15 2.12778 -0.00002 0.00000 0.00157 0.00156 2.12934 A16 1.57350 -0.00001 0.00000 -0.00157 -0.00159 1.57191 A17 1.75521 0.00000 0.00000 0.00238 0.00232 1.75753 A18 2.07274 0.00002 0.00000 -0.00055 -0.00055 2.07220 A19 2.12165 0.00001 0.00000 0.00369 0.00369 2.12534 A20 1.74936 0.00001 0.00000 0.00503 0.00505 1.75441 A21 1.01881 0.00001 0.00000 -0.00508 -0.00507 1.01374 A22 2.10470 0.00003 0.00000 0.00111 0.00110 2.10580 A23 2.09610 -0.00002 0.00000 0.00051 0.00052 2.09662 A24 1.99656 0.00001 0.00000 0.00068 0.00067 1.99723 A25 1.49070 -0.00002 0.00000 -0.00613 -0.00610 1.48460 A26 1.81442 0.00002 0.00000 0.00002 0.00002 1.81444 A27 1.58923 0.00003 0.00000 -0.00648 -0.00648 1.58275 A28 1.58340 0.00002 0.00000 0.01006 0.01007 1.59347 A29 1.90069 0.00001 0.00000 0.00216 0.00211 1.90280 A30 2.00806 0.00003 0.00000 -0.00075 -0.00074 2.00732 A31 2.09758 -0.00006 0.00000 -0.00185 -0.00185 2.09573 A32 2.09748 0.00001 0.00000 0.00015 0.00013 2.09761 A33 1.38092 0.00000 0.00000 0.00096 0.00092 1.38184 A34 1.32248 -0.00001 0.00000 -0.00409 -0.00411 1.31837 A35 1.58120 -0.00004 0.00000 -0.00695 -0.00697 1.57422 A36 2.07403 0.00003 0.00000 -0.00467 -0.00471 2.06932 A37 1.91023 -0.00004 0.00000 -0.00231 -0.00239 1.90784 A38 1.59596 0.00002 0.00000 -0.00202 -0.00199 1.59397 A39 1.58771 0.00001 0.00000 -0.00142 -0.00138 1.58633 A40 2.09305 0.00004 0.00000 0.00212 0.00215 2.09520 A41 2.09503 -0.00004 0.00000 -0.00080 -0.00083 2.09420 A42 2.00602 0.00000 0.00000 0.00130 0.00130 2.00732 D1 1.43856 -0.00004 0.00000 -0.00951 -0.00950 1.42906 D2 -2.11733 -0.00007 0.00000 -0.01065 -0.01061 -2.12794 D3 -0.36408 0.00001 0.00000 -0.00514 -0.00512 -0.36920 D4 -0.09319 0.00002 0.00000 0.00070 0.00071 -0.09249 D5 -3.00753 -0.00001 0.00000 0.00243 0.00247 -3.00506 D6 -1.57567 0.00001 0.00000 0.00109 0.00106 -1.57461 D7 -2.79788 0.00007 0.00000 0.00303 0.00301 -2.79487 D8 0.57097 0.00005 0.00000 0.00476 0.00477 0.57574 D9 2.00283 0.00007 0.00000 0.00341 0.00336 2.00619 D10 1.90599 0.00000 0.00000 -0.00243 -0.00243 1.90356 D11 -1.00834 -0.00002 0.00000 -0.00070 -0.00067 -1.00901 D12 0.42351 0.00000 0.00000 -0.00204 -0.00208 0.42143 D13 -1.09725 0.00002 0.00000 0.01381 0.01383 -1.08342 D14 0.91119 0.00005 0.00000 0.01319 0.01317 0.92435 D15 3.04730 0.00006 0.00000 0.01801 0.01803 3.06533 D16 0.89249 -0.00003 0.00000 0.01332 0.01332 0.90581 D17 2.90092 0.00000 0.00000 0.01269 0.01266 2.91359 D18 -1.24615 0.00002 0.00000 0.01752 0.01753 -1.22863 D19 2.99238 -0.00004 0.00000 0.01133 0.01136 3.00374 D20 -1.28237 -0.00001 0.00000 0.01070 0.01070 -1.27166 D21 0.85374 0.00001 0.00000 0.01552 0.01557 0.86931 D22 0.85779 -0.00005 0.00000 0.01195 0.01193 0.86971 D23 2.91792 -0.00001 0.00000 -0.00446 -0.00449 2.91343 D24 0.00516 -0.00003 0.00000 -0.00690 -0.00692 -0.00176 D25 0.71051 -0.00002 0.00000 -0.00764 -0.00766 0.70284 D26 1.03817 -0.00002 0.00000 -0.01172 -0.01176 1.02640 D27 0.00198 -0.00003 0.00000 -0.00265 -0.00266 -0.00068 D28 -2.91078 -0.00005 0.00000 -0.00510 -0.00509 -2.91586 D29 -2.20543 -0.00004 0.00000 -0.00584 -0.00583 -2.21127 D30 -1.87777 -0.00004 0.00000 -0.00992 -0.00993 -1.88770 D31 1.88841 0.00003 0.00000 -0.00490 -0.00490 1.88352 D32 -1.02435 0.00001 0.00000 -0.00735 -0.00733 -1.03167 D33 -0.31900 0.00002 0.00000 -0.00809 -0.00807 -0.32707 D34 0.00865 0.00002 0.00000 -0.01216 -0.01217 -0.00351 D35 -1.05846 0.00002 0.00000 0.01329 0.01326 -1.04520 D36 -3.10485 0.00004 0.00000 0.01271 0.01272 -3.09213 D37 1.06105 -0.00001 0.00000 0.01289 0.01289 1.07394 D38 -0.58648 0.00005 0.00000 0.00338 0.00335 -0.58313 D39 3.01247 0.00001 0.00000 -0.00260 -0.00263 3.00985 D40 2.78552 0.00003 0.00000 0.00090 0.00090 2.78642 D41 0.10130 -0.00001 0.00000 -0.00507 -0.00508 0.09621 D42 -2.02709 0.00003 0.00000 0.00482 0.00487 -2.02222 D43 1.57187 -0.00001 0.00000 -0.00116 -0.00111 1.57076 D44 -0.00582 -0.00002 0.00000 0.01174 0.01174 0.00591 D45 -2.19184 0.00004 0.00000 0.01931 0.01927 -2.17257 D46 -2.16308 -0.00002 0.00000 0.01202 0.01203 -2.15104 D47 1.93409 0.00004 0.00000 0.01959 0.01957 1.95366 D48 1.22099 0.00000 0.00000 0.01781 0.01780 1.23878 D49 -2.92326 0.00004 0.00000 0.01866 0.01867 -2.90459 D50 -0.91655 0.00004 0.00000 0.01985 0.01986 -0.89669 D51 -3.07224 0.00000 0.00000 0.01707 0.01706 -3.05518 D52 -0.93329 0.00004 0.00000 0.01791 0.01793 -0.91536 D53 1.07341 0.00004 0.00000 0.01911 0.01912 1.09254 D54 -0.36731 -0.00001 0.00000 -0.00487 -0.00485 -0.37216 D55 -1.96064 -0.00005 0.00000 -0.01292 -0.01291 -1.97355 D56 1.59928 0.00001 0.00000 -0.00693 -0.00694 1.59234 D57 0.46970 0.00000 0.00000 -0.00149 -0.00151 0.46819 D58 2.06674 0.00004 0.00000 -0.00396 -0.00398 2.06276 D59 -1.49315 -0.00003 0.00000 -0.01047 -0.01046 -1.50362 D60 -0.35816 0.00000 0.00000 -0.01107 -0.01107 -0.36923 D61 0.01317 0.00002 0.00000 -0.01828 -0.01828 -0.00511 D62 -1.79382 0.00000 0.00000 -0.01525 -0.01523 -1.80906 D63 1.81078 0.00000 0.00000 -0.02202 -0.02203 1.78875 D64 -2.15250 -0.00001 0.00000 -0.00350 -0.00348 -2.15597 D65 -1.78117 0.00001 0.00000 -0.01071 -0.01069 -1.79186 D66 2.69502 -0.00001 0.00000 -0.00768 -0.00764 2.68738 D67 0.01645 -0.00001 0.00000 -0.01445 -0.01444 0.00201 D68 1.42883 0.00004 0.00000 0.00304 0.00304 1.43188 D69 1.80017 0.00006 0.00000 -0.00417 -0.00417 1.79599 D70 -0.00683 0.00004 0.00000 -0.00113 -0.00112 -0.00795 D71 -2.68541 0.00004 0.00000 -0.00791 -0.00792 -2.69333 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.039158 0.001800 NO RMS Displacement 0.007838 0.001200 NO Predicted change in Energy=-1.034601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.669891 1.229689 0.057942 2 1 0 -3.369399 0.405677 -0.053148 3 1 0 -1.630978 0.930801 0.135853 4 6 0 -3.096668 2.446630 0.573608 5 1 0 -4.156306 2.584727 0.780213 6 6 0 -2.266718 3.583993 0.583476 7 1 0 -2.723766 4.548513 0.796668 8 6 0 -0.972757 3.555173 0.080338 9 1 0 -0.368221 2.658583 0.160601 10 1 0 -0.402026 4.475521 -0.009989 11 6 0 -2.127051 1.784786 -2.074785 12 1 0 -1.701133 0.798558 -2.236884 13 1 0 -3.173300 1.881824 -2.341987 14 6 0 -1.302068 2.906963 -2.055888 15 1 0 -1.703293 3.880234 -2.315903 16 1 0 -0.231674 2.796584 -2.205227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086576 0.000000 3 H 1.083856 1.825811 0.000000 4 C 1.388883 2.152369 2.153512 0.000000 5 H 2.137109 2.462107 3.086738 1.088388 0.000000 6 C 2.445707 3.423871 2.764771 1.408016 2.146574 7 H 3.400473 4.278098 3.836496 2.146329 2.430823 8 C 2.879001 3.959930 2.706228 2.446055 3.400967 9 H 2.711082 3.758769 2.140186 2.767657 3.839136 10 H 3.960209 5.036943 3.754548 3.423169 4.277165 11 C 2.269655 2.744519 2.421219 2.896926 3.592881 12 H 2.527962 2.775999 2.377455 3.544365 4.280321 13 H 2.537393 2.730613 3.069673 2.970787 3.347911 14 C 3.025304 3.813300 2.969365 3.216636 4.036580 15 H 3.687118 4.468614 3.836077 3.513686 4.157107 16 H 3.677227 4.493684 3.304520 4.006567 4.935633 6 7 8 9 10 6 C 0.000000 7 H 1.088413 0.000000 8 C 1.388638 2.136794 0.000000 9 H 2.153950 3.086262 1.084334 0.000000 10 H 2.150372 2.458963 1.086707 1.825242 0.000000 11 C 3.212944 4.029826 3.018480 2.975560 3.805148 12 H 4.004119 4.930556 3.674096 3.314254 4.490746 13 H 3.503942 4.143003 3.675615 3.838590 4.454822 14 C 2.890530 3.585107 2.256565 2.417972 2.730596 15 H 2.968435 3.343061 2.526127 3.067233 2.713835 16 H 3.540944 4.276815 2.519616 2.373779 2.768920 11 12 13 14 15 11 C 0.000000 12 H 1.086429 0.000000 13 H 1.084181 1.830789 0.000000 14 C 1.392923 2.153458 2.152735 0.000000 15 H 2.151420 3.082689 2.480976 1.084364 0.000000 16 H 2.152488 2.480407 3.083610 1.086384 1.830904 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 0.461861 1.435983 0.492615 2 1 0 0.413168 2.515640 0.380288 3 1 0 0.132646 1.068528 1.457673 4 6 0 1.332775 0.688542 -0.289585 5 1 0 1.897067 1.192468 -1.072032 6 6 0 1.311842 -0.719318 -0.290772 7 1 0 1.860536 -1.238079 -1.074650 8 6 0 0.421042 -1.442728 0.491193 9 1 0 0.109198 -1.071527 1.461112 10 1 0 0.346293 -2.520858 0.377261 11 6 0 -1.563497 0.713203 -0.233227 12 1 0 -2.059549 1.266704 0.559173 13 1 0 -1.448965 1.252542 -1.166739 14 6 0 -1.577697 -0.679630 -0.226309 15 1 0 -1.481503 -1.228200 -1.156720 16 1 0 -2.086853 -1.213524 0.571153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3250282 3.4713347 2.2580549 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8642820256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000674 -0.000152 -0.005896 Ang= -0.68 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494543946 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0062 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 0.000006511 0.000460710 -0.000262515 2 1 -0.000097331 0.000073654 0.000208613 3 1 0.000167901 -0.000200508 -0.000013782 4 6 -0.000113651 -0.000374976 -0.000342542 5 1 -0.000011869 0.000040597 0.000036695 6 6 -0.000222139 0.000210834 0.000323709 7 1 -0.000039276 -0.000004262 0.000011805 8 6 0.000304117 -0.000035285 -0.000048358 9 1 -0.000031188 -0.000009720 -0.000090490 10 1 -0.000041974 0.000006485 0.000071297 11 6 0.000125339 -0.000234661 0.000224242 12 1 -0.000018044 0.000091880 -0.000032188 13 1 0.000114943 0.000068972 0.000077751 14 6 -0.000211174 0.000034707 -0.000132193 15 1 0.000100601 -0.000158195 0.000091475 16 1 -0.000032766 0.000029767 -0.000123519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460710 RMS 0.000162890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222762 RMS 0.000055673 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02307 0.00094 0.00509 0.00707 0.00928 Eigenvalues --- 0.01105 0.01369 0.01407 0.01524 0.01708 Eigenvalues --- 0.01810 0.01942 0.02211 0.02463 0.02729 Eigenvalues --- 0.03111 0.03493 0.04196 0.04512 0.04615 Eigenvalues --- 0.05142 0.05549 0.06061 0.06376 0.07257 Eigenvalues --- 0.09098 0.09972 0.11750 0.23852 0.29722 Eigenvalues --- 0.31280 0.32638 0.34153 0.34245 0.36055 Eigenvalues --- 0.37225 0.37569 0.37696 0.39406 0.45149 Eigenvalues --- 0.47885 0.52963 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D38 D8 1 0.53864 0.43744 0.21856 0.17150 -0.16643 D9 D42 D66 D71 D2 1 -0.15854 0.14880 0.14810 -0.14724 0.14103 RFO step: Lambda0=8.306373132D-08 Lambda=-8.93436252D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269346 RMS(Int)= 0.00000746 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05333 -0.00001 0.00000 0.00007 0.00007 2.05340 R2 2.04819 0.00020 0.00000 0.00055 0.00055 2.04874 R3 2.62461 -0.00019 0.00000 -0.00081 -0.00081 2.62380 R4 4.28903 -0.00007 0.00000 -0.00514 -0.00514 4.28388 R5 4.49274 -0.00002 0.00000 0.00354 0.00355 4.49628 R6 2.05676 0.00002 0.00000 0.00010 0.00010 2.05686 R7 2.66077 0.00005 0.00000 0.00016 0.00016 2.66093 R8 5.61397 -0.00014 0.00000 -0.01268 -0.01268 5.60129 R9 2.05680 0.00002 0.00000 0.00002 0.00002 2.05683 R10 2.62415 0.00022 0.00000 0.00038 0.00038 2.62452 R11 5.46231 0.00011 0.00000 0.00580 0.00580 5.46811 R12 5.60953 0.00000 0.00000 0.00182 0.00182 5.61135 R13 2.04909 -0.00002 0.00000 -0.00022 -0.00022 2.04888 R14 2.05358 -0.00002 0.00000 -0.00004 -0.00004 2.05354 R15 4.26429 0.00003 0.00000 0.00717 0.00718 4.27147 R16 2.05305 -0.00007 0.00000 -0.00025 -0.00025 2.05281 R17 2.04881 -0.00008 0.00000 -0.00037 -0.00037 2.04844 R18 2.63224 -0.00009 0.00000 -0.00014 -0.00014 2.63211 R19 2.04915 -0.00015 0.00000 -0.00097 -0.00097 2.04818 R20 2.05297 -0.00002 0.00000 0.00000 0.00000 2.05297 A1 1.99907 0.00001 0.00000 0.00065 0.00064 1.99971 A2 2.09973 -0.00015 0.00000 -0.00471 -0.00471 2.09502 A3 1.81664 0.00006 0.00000 0.00540 0.00541 1.82205 A4 2.10537 0.00010 0.00000 0.00206 0.00205 2.10743 A5 1.47639 -0.00002 0.00000 0.00068 0.00068 1.47707 A6 1.78041 0.00006 0.00000 -0.00045 -0.00044 1.77996 A7 1.48601 -0.00002 0.00000 -0.00248 -0.00248 1.48352 A8 2.07238 0.00004 0.00000 0.00011 0.00011 2.07249 A9 2.12852 0.00000 0.00000 0.00098 0.00098 2.12949 A10 1.02038 -0.00001 0.00000 0.00234 0.00234 1.02272 A11 2.06015 -0.00004 0.00000 -0.00055 -0.00055 2.05959 A12 1.75718 0.00002 0.00000 -0.00048 -0.00048 1.75670 A13 1.74737 0.00002 0.00000 0.00071 0.00070 1.74807 A14 2.05973 0.00001 0.00000 0.00017 0.00017 2.05989 A15 2.12934 -0.00007 0.00000 -0.00057 -0.00057 2.12877 A16 1.57191 -0.00006 0.00000 -0.00230 -0.00230 1.56961 A17 1.75753 -0.00007 0.00000 -0.00132 -0.00132 1.75620 A18 2.07220 0.00005 0.00000 0.00055 0.00055 2.07275 A19 2.12534 0.00003 0.00000 0.00246 0.00246 2.12780 A20 1.75441 0.00006 0.00000 0.00278 0.00278 1.75719 A21 1.01374 -0.00002 0.00000 -0.00083 -0.00083 1.01291 A22 2.10580 0.00005 0.00000 0.00150 0.00150 2.10730 A23 2.09662 -0.00006 0.00000 -0.00137 -0.00137 2.09525 A24 1.99723 0.00002 0.00000 0.00075 0.00075 1.99798 A25 1.48460 -0.00003 0.00000 -0.00493 -0.00492 1.47968 A26 1.81444 0.00006 0.00000 0.00340 0.00340 1.81783 A27 1.58275 0.00006 0.00000 0.00183 0.00183 1.58458 A28 1.59347 -0.00002 0.00000 -0.00013 -0.00013 1.59334 A29 1.90280 0.00000 0.00000 0.00108 0.00108 1.90388 A30 2.00732 0.00000 0.00000 0.00026 0.00026 2.00758 A31 2.09573 0.00003 0.00000 0.00142 0.00142 2.09715 A32 2.09761 -0.00004 0.00000 -0.00283 -0.00283 2.09478 A33 1.38184 0.00000 0.00000 -0.00314 -0.00314 1.37870 A34 1.31837 0.00004 0.00000 0.00291 0.00290 1.32128 A35 1.57422 0.00000 0.00000 -0.00215 -0.00215 1.57207 A36 2.06932 0.00005 0.00000 0.00145 0.00146 2.07078 A37 1.90784 0.00001 0.00000 -0.00102 -0.00102 1.90682 A38 1.59397 -0.00001 0.00000 -0.00362 -0.00362 1.59035 A39 1.58633 0.00001 0.00000 0.00214 0.00215 1.58847 A40 2.09520 0.00003 0.00000 0.00044 0.00044 2.09563 A41 2.09420 -0.00001 0.00000 0.00059 0.00059 2.09479 A42 2.00732 -0.00003 0.00000 0.00006 0.00006 2.00738 D1 1.42906 0.00008 0.00000 0.00507 0.00508 1.43414 D2 -2.12794 -0.00004 0.00000 -0.00109 -0.00109 -2.12903 D3 -0.36920 0.00002 0.00000 -0.00118 -0.00117 -0.37038 D4 -0.09249 -0.00007 0.00000 -0.00416 -0.00416 -0.09664 D5 -3.00506 -0.00009 0.00000 -0.00682 -0.00681 -3.01187 D6 -1.57461 -0.00006 0.00000 -0.00486 -0.00487 -1.57948 D7 -2.79487 0.00001 0.00000 0.00097 0.00097 -2.79390 D8 0.57574 0.00000 0.00000 -0.00168 -0.00168 0.57406 D9 2.00619 0.00002 0.00000 0.00027 0.00026 2.00645 D10 1.90356 -0.00002 0.00000 -0.00002 -0.00002 1.90353 D11 -1.00901 -0.00004 0.00000 -0.00268 -0.00268 -1.01169 D12 0.42143 -0.00001 0.00000 -0.00072 -0.00073 0.42070 D13 -1.08342 -0.00004 0.00000 0.00393 0.00393 -1.07950 D14 0.92435 -0.00005 0.00000 0.00424 0.00424 0.92859 D15 3.06533 -0.00010 0.00000 0.00138 0.00137 3.06670 D16 0.90581 -0.00003 0.00000 0.00480 0.00480 0.91061 D17 2.91359 -0.00004 0.00000 0.00511 0.00511 2.91870 D18 -1.22863 -0.00009 0.00000 0.00225 0.00225 -1.22638 D19 3.00374 0.00006 0.00000 0.00702 0.00702 3.01077 D20 -1.27166 0.00006 0.00000 0.00734 0.00734 -1.26433 D21 0.86931 0.00001 0.00000 0.00447 0.00447 0.87378 D22 0.86971 -0.00005 0.00000 0.00311 0.00311 0.87282 D23 2.91343 0.00001 0.00000 0.00172 0.00172 2.91515 D24 -0.00176 0.00002 0.00000 0.00087 0.00087 -0.00089 D25 0.70284 0.00001 0.00000 0.00023 0.00023 0.70307 D26 1.02640 -0.00002 0.00000 -0.00084 -0.00084 1.02556 D27 -0.00068 -0.00002 0.00000 -0.00100 -0.00100 -0.00168 D28 -2.91586 -0.00001 0.00000 -0.00185 -0.00185 -2.91771 D29 -2.21127 -0.00002 0.00000 -0.00249 -0.00249 -2.21376 D30 -1.88770 -0.00005 0.00000 -0.00356 -0.00356 -1.89127 D31 1.88352 0.00000 0.00000 -0.00134 -0.00134 1.88218 D32 -1.03167 0.00002 0.00000 -0.00219 -0.00219 -1.03386 D33 -0.32707 0.00000 0.00000 -0.00283 -0.00283 -0.32990 D34 -0.00351 -0.00003 0.00000 -0.00390 -0.00390 -0.00741 D35 -1.04520 0.00005 0.00000 0.00567 0.00567 -1.03953 D36 -3.09213 0.00001 0.00000 0.00549 0.00550 -3.08664 D37 1.07394 0.00004 0.00000 0.00601 0.00601 1.07995 D38 -0.58313 0.00002 0.00000 0.00338 0.00338 -0.57975 D39 3.00985 0.00000 0.00000 0.00097 0.00096 3.01081 D40 2.78642 0.00004 0.00000 0.00258 0.00258 2.78900 D41 0.09621 0.00002 0.00000 0.00016 0.00016 0.09637 D42 -2.02222 0.00007 0.00000 0.00539 0.00539 -2.01683 D43 1.57076 0.00005 0.00000 0.00297 0.00297 1.57373 D44 0.00591 -0.00001 0.00000 0.00246 0.00245 0.00836 D45 -2.17257 -0.00002 0.00000 0.00262 0.00262 -2.16995 D46 -2.15104 0.00000 0.00000 0.00294 0.00294 -2.14810 D47 1.95366 0.00000 0.00000 0.00311 0.00311 1.95677 D48 1.23878 -0.00001 0.00000 0.00502 0.00502 1.24380 D49 -2.90459 0.00002 0.00000 0.00368 0.00369 -2.90090 D50 -0.89669 -0.00001 0.00000 0.00371 0.00371 -0.89297 D51 -3.05518 0.00000 0.00000 0.00470 0.00469 -3.05049 D52 -0.91536 0.00003 0.00000 0.00336 0.00336 -0.91201 D53 1.09254 0.00000 0.00000 0.00339 0.00338 1.09592 D54 -0.37216 -0.00003 0.00000 -0.00152 -0.00152 -0.37368 D55 -1.97355 -0.00004 0.00000 -0.00225 -0.00225 -1.97580 D56 1.59234 0.00001 0.00000 0.00127 0.00127 1.59361 D57 0.46819 -0.00005 0.00000 -0.00049 -0.00050 0.46769 D58 2.06276 0.00001 0.00000 0.00149 0.00148 2.06424 D59 -1.50362 -0.00002 0.00000 -0.00092 -0.00093 -1.50455 D60 -0.36923 0.00003 0.00000 -0.00298 -0.00298 -0.37221 D61 -0.00511 0.00008 0.00000 -0.00477 -0.00477 -0.00988 D62 -1.80906 0.00008 0.00000 0.00025 0.00026 -1.80880 D63 1.78875 0.00009 0.00000 -0.00248 -0.00248 1.78627 D64 -2.15597 -0.00005 0.00000 -0.00668 -0.00668 -2.16266 D65 -1.79186 0.00000 0.00000 -0.00847 -0.00847 -1.80033 D66 2.68738 -0.00001 0.00000 -0.00345 -0.00344 2.68394 D67 0.00201 0.00001 0.00000 -0.00618 -0.00618 -0.00417 D68 1.43188 -0.00001 0.00000 -0.00380 -0.00380 1.42807 D69 1.79599 0.00004 0.00000 -0.00559 -0.00559 1.79040 D70 -0.00795 0.00003 0.00000 -0.00056 -0.00056 -0.00852 D71 -2.69333 0.00005 0.00000 -0.00329 -0.00330 -2.69662 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.010544 0.001800 NO RMS Displacement 0.002694 0.001200 NO Predicted change in Energy=-4.430945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.667885 1.229655 0.056459 2 1 0 -3.369003 0.406125 -0.048244 3 1 0 -1.628820 0.930114 0.133856 4 6 0 -3.096257 2.445885 0.571331 5 1 0 -4.156053 2.582532 0.778376 6 6 0 -2.267996 3.584564 0.583495 7 1 0 -2.726510 4.548163 0.797763 8 6 0 -0.973180 3.557429 0.081909 9 1 0 -0.367794 2.661245 0.158693 10 1 0 -0.404100 4.479046 -0.005577 11 6 0 -2.127884 1.784447 -2.074172 12 1 0 -1.706713 0.797023 -2.240472 13 1 0 -3.174096 1.887207 -2.338577 14 6 0 -1.300092 2.904495 -2.057260 15 1 0 -1.698917 3.878520 -2.315997 16 1 0 -0.229951 2.791805 -2.206696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086614 0.000000 3 H 1.084146 1.826462 0.000000 4 C 1.388456 2.149159 2.154604 0.000000 5 H 2.136840 2.457539 3.087523 1.088443 0.000000 6 C 2.446074 3.422541 2.767097 1.408103 2.146347 7 H 3.400804 4.276097 3.838747 2.146522 2.430571 8 C 2.879445 3.960760 2.708384 2.445918 3.400907 9 H 2.711148 3.759740 2.141872 2.767879 3.839415 10 H 3.960696 5.037971 3.756900 3.422612 4.276505 11 C 2.266933 2.746731 2.419574 2.893774 3.589908 12 H 2.527234 2.778825 2.379331 3.543418 4.277938 13 H 2.534723 2.734450 3.068686 2.964075 3.341125 14 C 3.023864 3.815546 2.967698 3.216522 4.037450 15 H 3.685638 4.470952 3.834030 3.513070 4.158394 16 H 3.675011 4.494889 3.301653 4.006594 4.936469 6 7 8 9 10 6 C 0.000000 7 H 1.088425 0.000000 8 C 1.388839 2.137327 0.000000 9 H 2.154934 3.087460 1.084220 0.000000 10 H 2.149701 2.458398 1.086685 1.825569 0.000000 11 C 3.212981 4.030446 3.020843 2.975294 3.809381 12 H 4.007519 4.933752 3.681218 3.320244 4.499872 13 H 3.498648 4.137348 3.673203 3.835469 4.453470 14 C 2.893599 3.589912 2.260362 2.416360 2.737045 15 H 2.969396 3.346620 2.525816 3.062308 2.715736 16 H 3.545033 4.283033 2.525130 2.372996 2.778855 11 12 13 14 15 11 C 0.000000 12 H 1.086299 0.000000 13 H 1.083988 1.830666 0.000000 14 C 1.392851 2.154146 2.150791 0.000000 15 H 2.151193 3.082432 2.478303 1.083849 0.000000 16 H 2.152784 2.482160 3.082803 1.086385 1.830507 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 0.453750 1.436850 0.493820 2 1 0 0.406993 2.516739 0.382538 3 1 0 0.124888 1.068380 1.458938 4 6 0 1.327957 0.694727 -0.289011 5 1 0 1.890682 1.202375 -1.070256 6 6 0 1.316021 -0.713323 -0.291366 7 1 0 1.868667 -1.228091 -1.075117 8 6 0 0.429398 -1.442490 0.490356 9 1 0 0.111999 -1.073454 1.459171 10 1 0 0.362775 -2.521033 0.375507 11 6 0 -1.565274 0.707287 -0.234373 12 1 0 -2.066758 1.262434 0.553265 13 1 0 -1.448719 1.242462 -1.169804 14 6 0 -1.576684 -0.685485 -0.225057 15 1 0 -1.477025 -1.235627 -1.153574 16 1 0 -2.084513 -1.219584 0.573116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3243572 3.4709609 2.2576182 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8569781913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000149 0.000121 -0.002204 Ang= -0.25 deg. Keep R1 ints in memory in canonical form, NReq=4784808. 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(RB3LYP) = -234.494545433 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0062 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 -0.000085459 0.000102419 -0.000007375 2 1 0.000110658 -0.000107644 -0.000179590 3 1 -0.000052175 -0.000071062 0.000064156 4 6 -0.000035135 0.000145230 0.000105898 5 1 0.000007497 -0.000032230 0.000000995 6 6 0.000125882 -0.000051425 0.000012901 7 1 0.000025804 -0.000005237 -0.000003859 8 6 -0.000036203 0.000142599 0.000169507 9 1 -0.000058664 -0.000010459 0.000074460 10 1 0.000061483 -0.000037484 -0.000075362 11 6 -0.000005184 0.000141076 -0.000035917 12 1 0.000079895 0.000048658 0.000071944 13 1 -0.000047020 -0.000106115 -0.000019311 14 6 -0.000029665 -0.000283052 -0.000112836 15 1 -0.000042942 0.000106520 -0.000002347 16 1 -0.000018772 0.000018207 -0.000063265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283052 RMS 0.000087888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140218 RMS 0.000039352 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02317 -0.00101 0.00449 0.00741 0.00939 Eigenvalues --- 0.01130 0.01357 0.01431 0.01596 0.01747 Eigenvalues --- 0.01875 0.01987 0.02221 0.02477 0.02738 Eigenvalues --- 0.03121 0.03507 0.04227 0.04547 0.04689 Eigenvalues --- 0.05107 0.05575 0.06052 0.06376 0.07228 Eigenvalues --- 0.09120 0.10020 0.11784 0.23859 0.29753 Eigenvalues --- 0.31297 0.32649 0.34153 0.34245 0.36051 Eigenvalues --- 0.37226 0.37570 0.37696 0.39406 0.45187 Eigenvalues --- 0.47920 0.52981 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D38 D8 1 0.55054 0.42306 0.22914 0.17375 -0.16784 D42 D9 D71 D66 R5 1 0.15582 -0.15450 -0.15207 0.14342 0.13731 RFO step: Lambda0=1.440833644D-07 Lambda=-1.00712374D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.04551621 RMS(Int)= 0.00178561 Iteration 2 RMS(Cart)= 0.00155552 RMS(Int)= 0.00091446 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00091446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05340 0.00003 0.00000 0.00103 0.00103 2.05444 R2 2.04874 -0.00002 0.00000 0.00111 0.00152 2.05026 R3 2.62380 0.00010 0.00000 0.00908 0.01009 2.63389 R4 4.28388 -0.00004 0.00000 -0.13274 -0.13477 4.14911 R5 4.49628 -0.00001 0.00000 0.03648 0.03831 4.53460 R6 2.05686 -0.00001 0.00000 -0.00105 -0.00105 2.05581 R7 2.66093 0.00006 0.00000 0.00537 0.00521 2.66614 R8 5.60129 0.00003 0.00000 -0.13355 -0.13443 5.46686 R9 2.05683 -0.00002 0.00000 -0.00035 -0.00035 2.05647 R10 2.62452 -0.00006 0.00000 -0.00282 -0.00268 2.62185 R11 5.46811 0.00003 0.00000 0.08156 0.08063 5.54874 R12 5.61135 0.00002 0.00000 0.08040 0.08076 5.69210 R13 2.04888 -0.00002 0.00000 -0.00077 -0.00077 2.04811 R14 2.05354 0.00001 0.00000 -0.00059 -0.00059 2.05294 R15 4.27147 0.00014 0.00000 0.10213 0.10219 4.37366 R16 2.05281 -0.00003 0.00000 -0.00152 -0.00196 2.05085 R17 2.04844 0.00002 0.00000 0.00010 0.00151 2.04995 R18 2.63211 -0.00014 0.00000 -0.00321 -0.00304 2.62907 R19 2.04818 0.00009 0.00000 0.00317 0.00408 2.05226 R20 2.05297 -0.00001 0.00000 -0.00073 -0.00073 2.05223 A1 1.99971 -0.00007 0.00000 -0.01963 -0.01872 1.98099 A2 2.09502 0.00012 0.00000 0.02635 0.02611 2.12112 A3 1.82205 -0.00009 0.00000 -0.05035 -0.05010 1.77195 A4 2.10743 -0.00004 0.00000 -0.01313 -0.01336 2.09406 A5 1.47707 0.00003 0.00000 0.05429 0.05430 1.53137 A6 1.77996 0.00000 0.00000 0.00769 0.00706 1.78702 A7 1.48352 -0.00002 0.00000 -0.09089 -0.09096 1.39256 A8 2.07249 -0.00002 0.00000 0.00333 0.00320 2.07569 A9 2.12949 -0.00003 0.00000 -0.01423 -0.01424 2.11525 A10 1.02272 -0.00003 0.00000 0.01900 0.01904 1.04176 A11 2.05959 0.00005 0.00000 0.00781 0.00761 2.06720 A12 1.75670 -0.00001 0.00000 -0.04043 -0.03949 1.71721 A13 1.74807 0.00001 0.00000 0.00403 0.00264 1.75071 A14 2.05989 0.00000 0.00000 -0.00016 -0.00026 2.05964 A15 2.12877 0.00002 0.00000 -0.00174 -0.00164 2.12713 A16 1.56961 -0.00002 0.00000 -0.02438 -0.02505 1.54456 A17 1.75620 -0.00001 0.00000 -0.00375 -0.00536 1.75084 A18 2.07275 -0.00003 0.00000 0.00207 0.00194 2.07469 A19 2.12780 0.00000 0.00000 0.01972 0.01988 2.14768 A20 1.75719 -0.00002 0.00000 0.02340 0.02430 1.78150 A21 1.01291 0.00003 0.00000 -0.01877 -0.01856 0.99435 A22 2.10730 -0.00006 0.00000 -0.00206 -0.00212 2.10518 A23 2.09525 0.00007 0.00000 0.01659 0.01632 2.11157 A24 1.99798 -0.00001 0.00000 0.00049 0.00016 1.99814 A25 1.47968 0.00003 0.00000 -0.03175 -0.03156 1.44812 A26 1.81783 -0.00002 0.00000 -0.00353 -0.00321 1.81462 A27 1.58458 0.00000 0.00000 -0.01127 -0.01094 1.57364 A28 1.59334 -0.00002 0.00000 0.02790 0.02874 1.62208 A29 1.90388 0.00002 0.00000 0.01483 0.01243 1.91631 A30 2.00758 0.00002 0.00000 -0.00271 -0.00370 2.00388 A31 2.09715 -0.00007 0.00000 -0.00824 -0.00784 2.08931 A32 2.09478 0.00005 0.00000 -0.00277 -0.00226 2.09252 A33 1.37870 0.00002 0.00000 -0.02372 -0.02578 1.35292 A34 1.32128 0.00000 0.00000 0.01402 0.01322 1.33450 A35 1.57207 0.00003 0.00000 -0.04303 -0.04362 1.52845 A36 2.07078 0.00001 0.00000 0.00279 0.00233 2.07311 A37 1.90682 0.00002 0.00000 -0.01893 -0.02128 1.88554 A38 1.59035 -0.00004 0.00000 -0.03901 -0.03821 1.55214 A39 1.58847 0.00002 0.00000 0.01741 0.01834 1.60681 A40 2.09563 0.00004 0.00000 0.00445 0.00421 2.09984 A41 2.09479 -0.00003 0.00000 0.00577 0.00538 2.10017 A42 2.00738 -0.00001 0.00000 0.00798 0.00789 2.01527 D1 1.43414 -0.00007 0.00000 -0.06223 -0.06191 1.37223 D2 -2.12903 -0.00001 0.00000 -0.07155 -0.06967 -2.19870 D3 -0.37038 0.00001 0.00000 -0.03093 -0.03046 -0.40084 D4 -0.09664 0.00004 0.00000 -0.00814 -0.00776 -0.10440 D5 -3.01187 0.00005 0.00000 0.00673 0.00817 -3.00370 D6 -1.57948 0.00007 0.00000 0.03588 0.03467 -1.54481 D7 -2.79390 0.00003 0.00000 0.01328 0.01228 -2.78162 D8 0.57406 0.00004 0.00000 0.02815 0.02821 0.60227 D9 2.00645 0.00005 0.00000 0.05730 0.05471 2.06115 D10 1.90353 -0.00001 0.00000 -0.05271 -0.05299 1.85054 D11 -1.01169 0.00000 0.00000 -0.03784 -0.03706 -1.04875 D12 0.42070 0.00002 0.00000 -0.00869 -0.01057 0.41013 D13 -1.07950 0.00003 0.00000 0.11143 0.11222 -0.96728 D14 0.92859 0.00005 0.00000 0.10908 0.10878 1.03738 D15 3.06670 0.00010 0.00000 0.12158 0.12246 -3.09402 D16 0.91061 -0.00004 0.00000 0.10357 0.10362 1.01423 D17 2.91870 -0.00001 0.00000 0.10122 0.10019 3.01888 D18 -1.22638 0.00003 0.00000 0.11371 0.11386 -1.11251 D19 3.01077 -0.00006 0.00000 0.10062 0.10174 3.11251 D20 -1.26433 -0.00004 0.00000 0.09827 0.09831 -1.16602 D21 0.87378 0.00001 0.00000 0.11077 0.11199 0.98577 D22 0.87282 -0.00004 0.00000 0.07050 0.06773 0.94055 D23 2.91515 -0.00002 0.00000 -0.01350 -0.01479 2.90036 D24 -0.00089 -0.00002 0.00000 -0.01465 -0.01523 -0.01611 D25 0.70307 0.00000 0.00000 -0.02093 -0.02205 0.68102 D26 1.02556 0.00001 0.00000 -0.03902 -0.04036 0.98520 D27 -0.00168 -0.00001 0.00000 0.00179 0.00159 -0.00008 D28 -2.91771 0.00000 0.00000 0.00064 0.00116 -2.91656 D29 -2.21376 0.00001 0.00000 -0.00563 -0.00566 -2.21942 D30 -1.89127 0.00002 0.00000 -0.02372 -0.02398 -1.91524 D31 1.88218 0.00000 0.00000 -0.04096 -0.04102 1.84115 D32 -1.03386 0.00001 0.00000 -0.04211 -0.04146 -1.07532 D33 -0.32990 0.00002 0.00000 -0.04839 -0.04828 -0.37818 D34 -0.00741 0.00003 0.00000 -0.06648 -0.06659 -0.07400 D35 -1.03953 -0.00003 0.00000 0.09474 0.09406 -0.94547 D36 -3.08664 -0.00002 0.00000 0.06894 0.06953 -3.01711 D37 1.07995 -0.00007 0.00000 0.07237 0.07299 1.15295 D38 -0.57975 -0.00003 0.00000 0.01272 0.01179 -0.56795 D39 3.01081 -0.00004 0.00000 -0.02605 -0.02718 2.98363 D40 2.78900 -0.00003 0.00000 0.01185 0.01163 2.80063 D41 0.09637 -0.00004 0.00000 -0.02692 -0.02734 0.06903 D42 -2.01683 -0.00001 0.00000 0.03005 0.03142 -1.98540 D43 1.57373 -0.00003 0.00000 -0.00872 -0.00755 1.56617 D44 0.00836 -0.00002 0.00000 0.05845 0.05726 0.06562 D45 -2.16995 0.00000 0.00000 0.07911 0.07833 -2.09162 D46 -2.14810 0.00000 0.00000 0.06873 0.06846 -2.07964 D47 1.95677 0.00001 0.00000 0.08940 0.08953 2.04630 D48 1.24380 -0.00005 0.00000 0.08416 0.08337 1.32718 D49 -2.90090 -0.00002 0.00000 0.06769 0.06817 -2.83273 D50 -0.89297 -0.00003 0.00000 0.07508 0.07516 -0.81781 D51 -3.05049 -0.00005 0.00000 0.07715 0.07641 -2.97408 D52 -0.91201 -0.00002 0.00000 0.06068 0.06121 -0.85080 D53 1.09592 -0.00003 0.00000 0.06807 0.06820 1.16412 D54 -0.37368 0.00001 0.00000 -0.03237 -0.03009 -0.40377 D55 -1.97580 0.00003 0.00000 -0.05782 -0.05659 -2.03239 D56 1.59361 0.00002 0.00000 -0.02409 -0.02425 1.56936 D57 0.46769 0.00002 0.00000 -0.00454 -0.00662 0.46107 D58 2.06424 0.00001 0.00000 -0.00404 -0.00549 2.05875 D59 -1.50455 0.00000 0.00000 -0.03916 -0.03936 -1.54391 D60 -0.37221 0.00000 0.00000 -0.07183 -0.07170 -0.44392 D61 -0.00988 -0.00001 0.00000 -0.10806 -0.10783 -0.11772 D62 -1.80880 0.00000 0.00000 -0.04845 -0.04811 -1.85692 D63 1.78627 0.00001 0.00000 -0.09612 -0.09665 1.68963 D64 -2.16266 0.00002 0.00000 -0.06369 -0.06248 -2.22513 D65 -1.80033 0.00001 0.00000 -0.09991 -0.09861 -1.89893 D66 2.68394 0.00002 0.00000 -0.04031 -0.03889 2.64505 D67 -0.00417 0.00003 0.00000 -0.08797 -0.08742 -0.09159 D68 1.42807 0.00001 0.00000 -0.02819 -0.02805 1.40003 D69 1.79040 0.00000 0.00000 -0.06442 -0.06418 1.72623 D70 -0.00852 0.00001 0.00000 -0.00481 -0.00446 -0.01297 D71 -2.69662 0.00003 0.00000 -0.05248 -0.05299 -2.74961 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.217227 0.001800 NO RMS Displacement 0.045747 0.001200 NO Predicted change in Energy=-2.000834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.624581 1.240097 0.027117 2 1 0 -3.280709 0.384830 -0.114076 3 1 0 -1.579247 0.970330 0.134929 4 6 0 -3.093676 2.437951 0.563549 5 1 0 -4.159097 2.547649 0.754204 6 6 0 -2.283545 3.592677 0.592173 7 1 0 -2.761392 4.547053 0.804512 8 6 0 -0.983155 3.587514 0.108543 9 1 0 -0.370659 2.696339 0.181381 10 1 0 -0.422338 4.511842 0.002223 11 6 0 -2.176921 1.797028 -2.048974 12 1 0 -1.821664 0.790593 -2.245623 13 1 0 -3.221549 1.965856 -2.287743 14 6 0 -1.280493 2.860789 -2.068634 15 1 0 -1.619041 3.858045 -2.333737 16 1 0 -0.217186 2.679661 -2.194959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087161 0.000000 3 H 1.084952 1.816531 0.000000 4 C 1.393795 2.170130 2.152004 0.000000 5 H 2.143148 2.490635 3.086593 1.087890 0.000000 6 C 2.443405 3.432697 2.753508 1.410859 2.153145 7 H 3.399856 4.293903 3.826063 2.148671 2.440026 8 C 2.865533 3.947848 2.684339 2.445981 3.403646 9 H 2.687863 3.728104 2.107594 2.761818 3.834383 10 H 3.943960 5.021558 3.728051 3.428142 4.287995 11 C 2.195615 2.637515 2.410410 2.841918 3.514293 12 H 2.451954 2.614756 2.399605 3.496177 4.189248 13 H 2.498334 2.688489 3.091532 2.892939 3.235880 14 C 2.970756 3.735176 2.918695 3.224099 4.043864 15 H 3.665842 4.444239 3.799315 3.547602 4.207660 16 H 3.578480 4.356776 3.194590 3.992742 4.924800 6 7 8 9 10 6 C 0.000000 7 H 1.088238 0.000000 8 C 1.387421 2.137104 0.000000 9 H 2.152046 3.086914 1.083812 0.000000 10 H 2.158008 2.473071 1.086371 1.825054 0.000000 11 C 3.195524 4.005824 3.047261 3.007628 3.828340 12 H 4.014734 4.929240 3.750728 3.409932 4.567124 13 H 3.438068 4.054179 3.658193 3.841582 4.422847 14 C 2.936267 3.645753 2.314442 2.432572 2.784036 15 H 3.012131 3.410030 2.538162 3.038723 2.704858 16 H 3.587693 4.353960 2.591723 2.381349 2.868202 11 12 13 14 15 11 C 0.000000 12 H 1.085260 0.000000 13 H 1.084786 1.828303 0.000000 14 C 1.391243 2.147068 2.148631 0.000000 15 H 2.154091 3.075399 2.480026 1.086009 0.000000 16 H 2.154278 2.479011 3.089389 1.085996 1.836586 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 0.271592 1.433883 0.520891 2 1 0 0.064184 2.498943 0.453435 3 1 0 0.013112 1.002805 1.482390 4 6 0 1.241895 0.828354 -0.275671 5 1 0 1.732442 1.418006 -1.047150 6 6 0 1.393365 -0.574070 -0.303716 7 1 0 1.996735 -1.007107 -1.099131 8 6 0 0.602295 -1.412029 0.468922 9 1 0 0.243508 -1.091732 1.440175 10 1 0 0.628237 -2.489342 0.331350 11 6 0 -1.588599 0.573940 -0.267088 12 1 0 -2.160335 1.124864 0.472770 13 1 0 -1.480268 1.074077 -1.223586 14 6 0 -1.531211 -0.814510 -0.200230 15 1 0 -1.390421 -1.401390 -1.103095 16 1 0 -1.983219 -1.342537 0.634194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3479875 3.4782003 2.2712225 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1574534096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998775 -0.005005 0.001297 -0.049215 Ang= -5.67 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494048057 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0063 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 0.000210866 0.000553492 -0.000960503 2 1 -0.001775736 0.001431236 0.002267826 3 1 0.000227876 0.000102535 -0.000319113 4 6 0.001937475 -0.001004843 -0.000362729 5 1 -0.000059931 0.000370086 0.000153013 6 6 -0.001860256 -0.001543369 -0.000637281 7 1 -0.000081334 0.000100265 0.000123124 8 6 0.001111289 -0.000961861 -0.001792690 9 1 0.000297189 0.000062132 -0.000111722 10 1 -0.000637080 0.000382594 0.001025764 11 6 -0.000582786 -0.001949192 0.000679559 12 1 0.000235169 -0.000982929 -0.000505205 13 1 0.000524363 -0.000014691 -0.000843093 14 6 -0.000499246 0.004722977 0.001535645 15 1 0.000937031 -0.001467657 0.000160704 16 1 0.000015111 0.000199224 -0.000413299 ------------------------------------------------------------------- Cartesian Forces: Max 0.004722977 RMS 0.001165931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002535788 RMS 0.000526607 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02317 0.00095 0.00470 0.00744 0.00938 Eigenvalues --- 0.01131 0.01356 0.01446 0.01608 0.01752 Eigenvalues --- 0.01888 0.02011 0.02264 0.02479 0.02713 Eigenvalues --- 0.03117 0.03494 0.04239 0.04549 0.04734 Eigenvalues --- 0.05112 0.05535 0.06055 0.06369 0.07218 Eigenvalues --- 0.09080 0.10000 0.11602 0.23785 0.29711 Eigenvalues --- 0.31317 0.32624 0.34151 0.34244 0.35678 Eigenvalues --- 0.37224 0.37570 0.37696 0.39405 0.45097 Eigenvalues --- 0.47753 0.52781 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D38 D8 1 0.54392 0.43243 0.22299 0.17242 -0.16785 D9 D42 D71 D66 D2 1 -0.15558 0.15515 -0.14819 0.14691 0.14182 RFO step: Lambda0=1.415894492D-05 Lambda=-8.38374397D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02956442 RMS(Int)= 0.00073088 Iteration 2 RMS(Cart)= 0.00063153 RMS(Int)= 0.00036836 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00036836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05444 -0.00035 0.00000 -0.00089 -0.00089 2.05355 R2 2.05026 0.00016 0.00000 -0.00175 -0.00150 2.04877 R3 2.63389 -0.00188 0.00000 -0.00957 -0.00916 2.62473 R4 4.14911 0.00033 0.00000 0.09261 0.09180 4.24091 R5 4.53460 0.00028 0.00000 -0.02534 -0.02461 4.50999 R6 2.05581 0.00012 0.00000 0.00094 0.00094 2.05675 R7 2.66614 -0.00184 0.00000 -0.00687 -0.00695 2.65918 R8 5.46686 0.00002 0.00000 0.09751 0.09709 5.56396 R9 2.05647 0.00015 0.00000 0.00049 0.00049 2.05696 R10 2.62185 0.00061 0.00000 0.00160 0.00157 2.62341 R11 5.54874 -0.00053 0.00000 -0.04860 -0.04884 5.49990 R12 5.69210 -0.00005 0.00000 -0.03882 -0.03869 5.65341 R13 2.04811 0.00011 0.00000 0.00035 0.00035 2.04846 R14 2.05294 -0.00010 0.00000 0.00034 0.00034 2.05328 R15 4.37366 -0.00080 0.00000 -0.05942 -0.05938 4.31428 R16 2.05085 0.00096 0.00000 0.00275 0.00256 2.05340 R17 2.04995 -0.00027 0.00000 -0.00132 -0.00076 2.04919 R18 2.62907 0.00254 0.00000 0.00398 0.00406 2.63313 R19 2.05226 -0.00146 0.00000 -0.00455 -0.00423 2.04803 R20 2.05223 0.00003 0.00000 0.00067 0.00067 2.05291 A1 1.98099 0.00084 0.00000 0.01639 0.01694 1.99792 A2 2.12112 -0.00136 0.00000 -0.02667 -0.02686 2.09427 A3 1.77195 0.00097 0.00000 0.04527 0.04553 1.81748 A4 2.09406 0.00023 0.00000 0.00944 0.00931 2.10338 A5 1.53137 -0.00035 0.00000 -0.03750 -0.03744 1.49394 A6 1.78702 0.00021 0.00000 -0.00360 -0.00388 1.78314 A7 1.39256 0.00041 0.00000 0.06091 0.06093 1.45350 A8 2.07569 0.00006 0.00000 -0.00322 -0.00328 2.07241 A9 2.11525 0.00054 0.00000 0.01210 0.01209 2.12734 A10 1.04176 0.00015 0.00000 -0.01148 -0.01144 1.03032 A11 2.06720 -0.00055 0.00000 -0.00638 -0.00646 2.06074 A12 1.71721 0.00012 0.00000 0.02766 0.02801 1.74522 A13 1.75071 0.00011 0.00000 -0.00351 -0.00397 1.74673 A14 2.05964 -0.00024 0.00000 -0.00087 -0.00094 2.05869 A15 2.12713 0.00033 0.00000 0.00435 0.00443 2.13155 A16 1.54456 0.00050 0.00000 0.01774 0.01749 1.56204 A17 1.75084 0.00030 0.00000 0.00696 0.00642 1.75726 A18 2.07469 -0.00004 0.00000 -0.00256 -0.00261 2.07207 A19 2.14768 -0.00008 0.00000 -0.01029 -0.01020 2.13748 A20 1.78150 0.00017 0.00000 -0.01265 -0.01231 1.76919 A21 0.99435 -0.00014 0.00000 0.01002 0.01003 1.00439 A22 2.10518 0.00016 0.00000 0.00339 0.00333 2.10851 A23 2.11157 -0.00052 0.00000 -0.01616 -0.01626 2.09531 A24 1.99814 0.00019 0.00000 0.00263 0.00241 2.00054 A25 1.44812 0.00018 0.00000 0.01824 0.01819 1.46632 A26 1.81462 0.00045 0.00000 0.00976 0.00994 1.82456 A27 1.57364 0.00021 0.00000 0.00694 0.00708 1.58072 A28 1.62208 0.00016 0.00000 -0.01519 -0.01483 1.60725 A29 1.91631 -0.00036 0.00000 -0.00681 -0.00784 1.90848 A30 2.00388 -0.00022 0.00000 0.00246 0.00207 2.00595 A31 2.08931 0.00072 0.00000 0.00655 0.00673 2.09604 A32 2.09252 -0.00050 0.00000 -0.00172 -0.00146 2.09106 A33 1.35292 -0.00039 0.00000 0.01712 0.01631 1.36924 A34 1.33450 -0.00025 0.00000 -0.01109 -0.01138 1.32312 A35 1.52845 -0.00047 0.00000 0.02744 0.02720 1.55565 A36 2.07311 0.00015 0.00000 -0.00164 -0.00175 2.07136 A37 1.88554 -0.00031 0.00000 0.01613 0.01532 1.90086 A38 1.55214 0.00045 0.00000 0.02515 0.02538 1.57752 A39 1.60681 -0.00004 0.00000 -0.01166 -0.01137 1.59544 A40 2.09984 -0.00014 0.00000 0.00038 0.00017 2.10002 A41 2.10017 0.00030 0.00000 -0.00573 -0.00590 2.09427 A42 2.01527 -0.00020 0.00000 -0.00654 -0.00659 2.00868 D1 1.37223 0.00080 0.00000 0.05300 0.05317 1.42540 D2 -2.19870 -0.00021 0.00000 0.04428 0.04495 -2.15375 D3 -0.40084 -0.00015 0.00000 0.01913 0.01921 -0.38162 D4 -0.10440 -0.00061 0.00000 -0.00353 -0.00331 -0.10772 D5 -3.00370 -0.00072 0.00000 -0.01451 -0.01386 -3.01756 D6 -1.54481 -0.00082 0.00000 -0.03490 -0.03528 -1.58009 D7 -2.78162 -0.00011 0.00000 -0.00576 -0.00619 -2.78781 D8 0.60227 -0.00021 0.00000 -0.01674 -0.01674 0.58553 D9 2.06115 -0.00032 0.00000 -0.03714 -0.03816 2.02300 D10 1.85054 0.00012 0.00000 0.03830 0.03813 1.88867 D11 -1.04875 0.00001 0.00000 0.02732 0.02758 -1.02117 D12 0.41013 -0.00010 0.00000 0.00693 0.00617 0.41630 D13 -0.96728 -0.00081 0.00000 -0.07713 -0.07669 -1.04397 D14 1.03738 -0.00101 0.00000 -0.07468 -0.07466 0.96272 D15 -3.09402 -0.00159 0.00000 -0.08565 -0.08519 3.10397 D16 1.01423 0.00002 0.00000 -0.06601 -0.06598 0.94825 D17 3.01888 -0.00019 0.00000 -0.06356 -0.06395 2.95494 D18 -1.11251 -0.00077 0.00000 -0.07454 -0.07448 -1.18699 D19 3.11251 0.00019 0.00000 -0.06529 -0.06482 3.04769 D20 -1.16602 -0.00001 0.00000 -0.06283 -0.06279 -1.22881 D21 0.98577 -0.00059 0.00000 -0.07381 -0.07332 0.91245 D22 0.94055 0.00004 0.00000 -0.04034 -0.04148 0.89907 D23 2.90036 0.00021 0.00000 0.01029 0.00977 2.91013 D24 -0.01611 -0.00005 0.00000 0.00589 0.00563 -0.01048 D25 0.68102 0.00007 0.00000 0.01139 0.01089 0.69191 D26 0.98520 -0.00009 0.00000 0.02136 0.02081 1.00601 D27 -0.00008 0.00002 0.00000 -0.00105 -0.00112 -0.00120 D28 -2.91656 -0.00024 0.00000 -0.00545 -0.00525 -2.92181 D29 -2.21942 -0.00012 0.00000 0.00005 0.00000 -2.21942 D30 -1.91524 -0.00028 0.00000 0.01003 0.00992 -1.90532 D31 1.84115 0.00005 0.00000 0.02746 0.02745 1.86860 D32 -1.07532 -0.00022 0.00000 0.02306 0.02331 -1.05201 D33 -0.37818 -0.00009 0.00000 0.02857 0.02857 -0.34962 D34 -0.07400 -0.00026 0.00000 0.03854 0.03849 -0.03551 D35 -0.94547 0.00000 0.00000 -0.05867 -0.05892 -1.00439 D36 -3.01711 0.00003 0.00000 -0.04045 -0.04022 -3.05732 D37 1.15295 0.00055 0.00000 -0.04107 -0.04081 1.11214 D38 -0.56795 0.00016 0.00000 -0.00477 -0.00512 -0.57308 D39 2.98363 0.00058 0.00000 0.02367 0.02324 3.00687 D40 2.80063 -0.00009 0.00000 -0.00943 -0.00951 2.79113 D41 0.06903 0.00033 0.00000 0.01901 0.01886 0.08789 D42 -1.98540 0.00009 0.00000 -0.01853 -0.01807 -2.00348 D43 1.56617 0.00051 0.00000 0.00991 0.01029 1.57646 D44 0.06562 0.00001 0.00000 -0.03239 -0.03289 0.03274 D45 -2.09162 -0.00010 0.00000 -0.04242 -0.04274 -2.13436 D46 -2.07964 -0.00004 0.00000 -0.04074 -0.04087 -2.12051 D47 2.04630 -0.00015 0.00000 -0.05077 -0.05072 1.99558 D48 1.32718 0.00032 0.00000 -0.04489 -0.04526 1.28191 D49 -2.83273 0.00028 0.00000 -0.03227 -0.03208 -2.86481 D50 -0.81781 0.00009 0.00000 -0.03799 -0.03798 -0.85579 D51 -2.97408 0.00054 0.00000 -0.03846 -0.03877 -3.01285 D52 -0.85080 0.00050 0.00000 -0.02584 -0.02558 -0.87639 D53 1.16412 0.00031 0.00000 -0.03156 -0.03148 1.13263 D54 -0.40377 -0.00004 0.00000 0.01778 0.01877 -0.38501 D55 -2.03239 -0.00031 0.00000 0.03124 0.03176 -2.00063 D56 1.56936 -0.00016 0.00000 0.01568 0.01564 1.58500 D57 0.46107 -0.00035 0.00000 0.00443 0.00358 0.46465 D58 2.05875 -0.00006 0.00000 0.00519 0.00462 2.06336 D59 -1.54391 0.00014 0.00000 0.02313 0.02301 -1.52090 D60 -0.44392 0.00048 0.00000 0.04528 0.04532 -0.39860 D61 -0.11772 0.00056 0.00000 0.06609 0.06622 -0.05150 D62 -1.85692 0.00027 0.00000 0.02439 0.02447 -1.83244 D63 1.68963 0.00045 0.00000 0.05973 0.05950 1.74913 D64 -2.22513 0.00011 0.00000 0.03789 0.03838 -2.18676 D65 -1.89893 0.00019 0.00000 0.05870 0.05927 -1.83966 D66 2.64505 -0.00011 0.00000 0.01700 0.01753 2.66258 D67 -0.09159 0.00007 0.00000 0.05234 0.05255 -0.03904 D68 1.40003 0.00017 0.00000 0.02029 0.02040 1.42043 D69 1.72623 0.00025 0.00000 0.04110 0.04130 1.76752 D70 -0.01297 -0.00004 0.00000 -0.00060 -0.00045 -0.01342 D71 -2.74961 0.00014 0.00000 0.03474 0.03458 -2.71504 Item Value Threshold Converged? Maximum Force 0.002536 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.133410 0.001800 NO RMS Displacement 0.029454 0.001200 NO Predicted change in Energy=-4.755707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.653388 1.231666 0.045526 2 1 0 -3.346057 0.400751 -0.057858 3 1 0 -1.612446 0.940729 0.130377 4 6 0 -3.092681 2.440751 0.569270 5 1 0 -4.154006 2.567432 0.774510 6 6 0 -2.273837 3.585031 0.585789 7 1 0 -2.741318 4.543922 0.802155 8 6 0 -0.976423 3.571671 0.092050 9 1 0 -0.363624 2.680520 0.165386 10 1 0 -0.417614 4.499473 0.005404 11 6 0 -2.145988 1.788413 -2.068470 12 1 0 -1.751067 0.792067 -2.247535 13 1 0 -3.191000 1.919174 -2.326815 14 6 0 -1.290790 2.888484 -2.063549 15 1 0 -1.662251 3.871490 -2.328642 16 1 0 -0.222760 2.746682 -2.202713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086692 0.000000 3 H 1.084160 1.825490 0.000000 4 C 1.388947 2.149207 2.152624 0.000000 5 H 2.137181 2.457666 3.085546 1.088385 0.000000 6 C 2.444232 3.421049 2.763544 1.407180 2.146196 7 H 3.398714 4.274482 3.835184 2.144998 2.429602 8 C 2.879236 3.961360 2.707000 2.446481 3.401659 9 H 2.712299 3.760597 2.141881 2.769181 3.840679 10 H 3.959653 5.037787 3.756048 3.422318 4.276088 11 C 2.244193 2.721826 2.416230 2.877403 3.566727 12 H 2.503109 2.737117 2.386584 3.528806 4.249563 13 H 2.527784 2.734560 3.080094 2.944319 3.311470 14 C 3.008307 3.799439 2.951359 3.221647 4.044213 15 H 3.686149 4.476348 3.826044 3.534266 4.187954 16 H 3.641126 4.456319 3.261289 4.001741 4.934641 6 7 8 9 10 6 C 0.000000 7 H 1.088496 0.000000 8 C 1.388251 2.136440 0.000000 9 H 2.154946 3.087259 1.083997 0.000000 10 H 2.149096 2.456906 1.086550 1.826772 0.000000 11 C 3.207690 4.023399 3.035744 2.993792 3.825974 12 H 4.012687 4.935344 3.714825 3.363545 4.538577 13 H 3.478437 4.108767 3.672329 3.845096 4.448466 14 C 2.910421 3.613415 2.283019 2.423022 2.763745 15 H 2.991655 3.379119 2.533772 3.053689 2.718686 16 H 3.561669 4.313055 2.552362 2.373207 2.825955 11 12 13 14 15 11 C 0.000000 12 H 1.086615 0.000000 13 H 1.084384 1.830318 0.000000 14 C 1.393393 2.154221 2.149341 0.000000 15 H 2.154275 3.081771 2.479639 1.083771 0.000000 16 H 2.152929 2.481582 3.083928 1.086352 1.831170 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 0.391016 1.439797 0.502510 2 1 0 0.304525 2.518603 0.404555 3 1 0 0.083395 1.050247 1.466369 4 6 0 1.299497 0.741929 -0.282867 5 1 0 1.840933 1.279037 -1.059360 6 6 0 1.343526 -0.664493 -0.296842 7 1 0 1.916675 -1.149247 -1.085091 8 6 0 0.492053 -1.437583 0.480696 9 1 0 0.158294 -1.090275 1.451795 10 1 0 0.467395 -2.516284 0.352680 11 6 0 -1.576561 0.662075 -0.245950 12 1 0 -2.102405 1.220778 0.523511 13 1 0 -1.466386 1.179997 -1.192263 14 6 0 -1.564937 -0.730886 -0.213242 15 1 0 -1.458829 -1.298853 -1.130147 16 1 0 -2.051159 -1.259029 0.602119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3262291 3.4700788 2.2576247 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8646207011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999475 0.003242 -0.001336 0.032203 Ang= 3.71 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494496798 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0062 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 -0.000113090 -0.000296897 0.000218040 2 1 0.000048352 -0.000072326 -0.000204659 3 1 0.000112461 -0.000212455 -0.000154987 4 6 -0.000507709 -0.000008730 0.000062145 5 1 0.000012396 0.000046413 0.000045823 6 6 0.000250093 0.000657047 0.000106311 7 1 0.000071333 0.000043045 -0.000014230 8 6 -0.000128875 -0.000141936 -0.000194167 9 1 0.000027209 -0.000010918 0.000020729 10 1 0.000176523 -0.000099462 -0.000152625 11 6 0.000153070 0.000291979 -0.000214547 12 1 0.000105311 0.000214386 0.000158751 13 1 0.000075927 -0.000234343 -0.000086176 14 6 -0.000103058 -0.000317227 0.000322092 15 1 -0.000190539 -0.000008567 0.000143855 16 1 0.000010596 0.000149991 -0.000056354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657047 RMS 0.000193734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597830 RMS 0.000099167 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02311 0.00049 0.00475 0.00741 0.00946 Eigenvalues --- 0.01135 0.01345 0.01447 0.01601 0.01758 Eigenvalues --- 0.01892 0.02028 0.02330 0.02503 0.02732 Eigenvalues --- 0.03132 0.03507 0.04259 0.04541 0.04791 Eigenvalues --- 0.05117 0.05563 0.06050 0.06377 0.07221 Eigenvalues --- 0.09111 0.10030 0.11711 0.23929 0.29740 Eigenvalues --- 0.31311 0.32673 0.34152 0.34245 0.35952 Eigenvalues --- 0.37226 0.37570 0.37696 0.39405 0.45215 Eigenvalues --- 0.47877 0.52925 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D38 D8 1 0.54331 0.43071 0.22395 0.17341 -0.16930 D9 D42 D71 D66 D2 1 -0.15652 0.15444 -0.14911 0.14693 0.14025 RFO step: Lambda0=3.292635621D-07 Lambda=-2.57118251D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04362417 RMS(Int)= 0.00156426 Iteration 2 RMS(Cart)= 0.00139510 RMS(Int)= 0.00077013 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00077013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05355 0.00004 0.00000 -0.00005 -0.00005 2.05350 R2 2.04877 0.00015 0.00000 0.00099 0.00131 2.05007 R3 2.62473 0.00046 0.00000 0.00088 0.00148 2.62621 R4 4.24091 0.00005 0.00000 0.10183 0.10006 4.34097 R5 4.50999 -0.00008 0.00000 -0.03195 -0.03058 4.47941 R6 2.05675 0.00000 0.00000 0.00008 0.00008 2.05683 R7 2.65918 0.00060 0.00000 0.01362 0.01342 2.67260 R8 5.56396 0.00012 0.00000 0.08090 0.08057 5.64453 R9 2.05696 0.00000 0.00000 -0.00075 -0.00075 2.05621 R10 2.62341 0.00013 0.00000 0.00357 0.00404 2.62745 R11 5.49990 0.00002 0.00000 -0.07139 -0.07250 5.42740 R12 5.65341 -0.00016 0.00000 -0.11185 -0.11158 5.54183 R13 2.04846 0.00003 0.00000 0.00128 0.00128 2.04973 R14 2.05328 0.00002 0.00000 0.00072 0.00072 2.05401 R15 4.31428 -0.00021 0.00000 -0.10557 -0.10549 4.20880 R16 2.05340 -0.00012 0.00000 -0.00366 -0.00374 2.04966 R17 2.04919 -0.00004 0.00000 -0.00313 -0.00199 2.04720 R18 2.63313 -0.00031 0.00000 -0.00754 -0.00735 2.62578 R19 2.04803 0.00003 0.00000 -0.00060 0.00037 2.04840 R20 2.05291 0.00000 0.00000 -0.00019 -0.00019 2.05272 A1 1.99792 -0.00008 0.00000 -0.00312 -0.00357 1.99435 A2 2.09427 0.00011 0.00000 0.01350 0.01307 2.10734 A3 1.81748 -0.00005 0.00000 -0.00662 -0.00665 1.81083 A4 2.10338 0.00003 0.00000 0.01179 0.01151 2.11489 A5 1.49394 -0.00001 0.00000 -0.03670 -0.03683 1.45711 A6 1.78314 -0.00007 0.00000 -0.00899 -0.00934 1.77380 A7 1.45350 -0.00001 0.00000 0.06866 0.06817 1.52167 A8 2.07241 0.00005 0.00000 0.00273 0.00268 2.07509 A9 2.12734 -0.00007 0.00000 0.00205 0.00193 2.12927 A10 1.03032 -0.00004 0.00000 -0.01747 -0.01754 1.01278 A11 2.06074 0.00002 0.00000 -0.00174 -0.00184 2.05890 A12 1.74522 0.00006 0.00000 0.02421 0.02506 1.77028 A13 1.74673 -0.00006 0.00000 0.00687 0.00538 1.75211 A14 2.05869 0.00008 0.00000 0.00490 0.00496 2.06365 A15 2.13155 -0.00019 0.00000 -0.01413 -0.01436 2.11719 A16 1.56204 -0.00009 0.00000 0.01471 0.01409 1.57613 A17 1.75726 -0.00009 0.00000 -0.00640 -0.00810 1.74916 A18 2.07207 0.00009 0.00000 0.00531 0.00514 2.07721 A19 2.13748 0.00000 0.00000 -0.02812 -0.02810 2.10938 A20 1.76919 -0.00001 0.00000 -0.03429 -0.03341 1.73578 A21 1.00439 -0.00001 0.00000 0.02097 0.02135 1.02573 A22 2.10851 0.00013 0.00000 -0.00447 -0.00451 2.10400 A23 2.09531 -0.00002 0.00000 0.00931 0.00911 2.10442 A24 2.00054 -0.00008 0.00000 -0.01061 -0.01038 1.99017 A25 1.46632 -0.00001 0.00000 0.03545 0.03634 1.50265 A26 1.82456 -0.00011 0.00000 -0.03253 -0.03261 1.79195 A27 1.58072 -0.00002 0.00000 0.00791 0.00810 1.58882 A28 1.60725 -0.00003 0.00000 -0.03577 -0.03510 1.57215 A29 1.90848 0.00006 0.00000 -0.01001 -0.01160 1.89687 A30 2.00595 0.00002 0.00000 0.00499 0.00421 2.01017 A31 2.09604 -0.00008 0.00000 -0.00127 -0.00113 2.09491 A32 2.09106 0.00005 0.00000 0.01324 0.01344 2.10450 A33 1.36924 0.00010 0.00000 0.02588 0.02427 1.39350 A34 1.32312 0.00005 0.00000 -0.00125 -0.00214 1.32097 A35 1.55565 0.00015 0.00000 0.04067 0.04014 1.59580 A36 2.07136 -0.00002 0.00000 -0.00090 -0.00182 2.06954 A37 1.90086 0.00011 0.00000 0.01364 0.01103 1.91189 A38 1.57752 0.00000 0.00000 0.02765 0.02847 1.60599 A39 1.59544 -0.00005 0.00000 -0.01733 -0.01599 1.57945 A40 2.10002 -0.00003 0.00000 -0.01345 -0.01297 2.08705 A41 2.09427 -0.00004 0.00000 0.00443 0.00416 2.09844 A42 2.00868 0.00004 0.00000 -0.00126 -0.00147 2.00721 D1 1.42540 -0.00003 0.00000 0.00375 0.00451 1.42991 D2 -2.15375 0.00013 0.00000 0.05908 0.06059 -2.09316 D3 -0.38162 0.00004 0.00000 0.02762 0.02815 -0.35347 D4 -0.10772 0.00009 0.00000 0.03882 0.03926 -0.06846 D5 -3.01756 0.00012 0.00000 0.02381 0.02508 -2.99248 D6 -1.58009 0.00007 0.00000 0.01940 0.01860 -1.56150 D7 -2.78781 -0.00002 0.00000 -0.01541 -0.01629 -2.80410 D8 0.58553 0.00001 0.00000 -0.03043 -0.03047 0.55506 D9 2.02300 -0.00004 0.00000 -0.03483 -0.03696 1.98604 D10 1.88867 0.00002 0.00000 0.03064 0.03045 1.91912 D11 -1.02117 0.00005 0.00000 0.01563 0.01627 -1.00490 D12 0.41630 0.00000 0.00000 0.01122 0.00978 0.42608 D13 -1.04397 0.00000 0.00000 -0.07964 -0.07934 -1.12331 D14 0.96272 0.00002 0.00000 -0.07529 -0.07575 0.88696 D15 3.10397 0.00008 0.00000 -0.07926 -0.07877 3.02521 D16 0.94825 -0.00009 0.00000 -0.09191 -0.09150 0.85675 D17 2.95494 -0.00007 0.00000 -0.08756 -0.08792 2.86702 D18 -1.18699 -0.00001 0.00000 -0.09153 -0.09093 -1.27792 D19 3.04769 -0.00006 0.00000 -0.08768 -0.08678 2.96091 D20 -1.22881 -0.00004 0.00000 -0.08333 -0.08320 -1.31201 D21 0.91245 0.00002 0.00000 -0.08730 -0.08621 0.82624 D22 0.89907 -0.00006 0.00000 -0.06434 -0.06601 0.83306 D23 2.91013 -0.00005 0.00000 0.00959 0.00855 2.91868 D24 -0.01048 0.00003 0.00000 0.02931 0.02892 0.01844 D25 0.69191 -0.00002 0.00000 0.03166 0.03099 0.72290 D26 1.00601 -0.00001 0.00000 0.05270 0.05156 1.05758 D27 -0.00120 -0.00002 0.00000 -0.00590 -0.00607 -0.00727 D28 -2.92181 0.00006 0.00000 0.01383 0.01430 -2.90751 D29 -2.21942 0.00000 0.00000 0.01618 0.01636 -2.20305 D30 -1.90532 0.00002 0.00000 0.03722 0.03694 -1.86838 D31 1.86860 0.00002 0.00000 0.02643 0.02640 1.89500 D32 -1.05201 0.00010 0.00000 0.04615 0.04677 -1.00524 D33 -0.34962 0.00005 0.00000 0.04850 0.04883 -0.30078 D34 -0.03551 0.00006 0.00000 0.06954 0.06941 0.03390 D35 -1.00439 -0.00005 0.00000 -0.08362 -0.08403 -1.08843 D36 -3.05732 -0.00008 0.00000 -0.07466 -0.07419 -3.13151 D37 1.11214 -0.00010 0.00000 -0.08256 -0.08219 1.02995 D38 -0.57308 -0.00005 0.00000 -0.02107 -0.02186 -0.59493 D39 3.00687 -0.00010 0.00000 -0.00330 -0.00434 3.00253 D40 2.79113 0.00004 0.00000 -0.00113 -0.00129 2.78984 D41 0.08789 -0.00002 0.00000 0.01664 0.01624 0.10412 D42 -2.00348 -0.00005 0.00000 -0.03770 -0.03601 -2.03949 D43 1.57646 -0.00010 0.00000 -0.01993 -0.01849 1.55797 D44 0.03274 -0.00002 0.00000 -0.05959 -0.06027 -0.02753 D45 -2.13436 -0.00007 0.00000 -0.09102 -0.09149 -2.22584 D46 -2.12051 -0.00005 0.00000 -0.06536 -0.06541 -2.18592 D47 1.99558 -0.00011 0.00000 -0.09679 -0.09663 1.89895 D48 1.28191 -0.00007 0.00000 -0.09889 -0.09918 1.18273 D49 -2.86481 -0.00008 0.00000 -0.09901 -0.09843 -2.96323 D50 -0.85579 -0.00004 0.00000 -0.09976 -0.09959 -0.95538 D51 -3.01285 -0.00016 0.00000 -0.10146 -0.10204 -3.11489 D52 -0.87639 -0.00016 0.00000 -0.10158 -0.10128 -0.97767 D53 1.13263 -0.00012 0.00000 -0.10233 -0.10245 1.03018 D54 -0.38501 0.00000 0.00000 0.02695 0.02839 -0.35662 D55 -2.00063 0.00003 0.00000 0.06258 0.06325 -1.93738 D56 1.58500 0.00004 0.00000 0.01979 0.01949 1.60449 D57 0.46465 0.00009 0.00000 0.00888 0.00733 0.47198 D58 2.06336 0.00005 0.00000 0.00118 -0.00003 2.06333 D59 -1.52090 0.00001 0.00000 0.03988 0.03998 -1.48092 D60 -0.39860 -0.00006 0.00000 0.06117 0.06133 -0.33726 D61 -0.05150 0.00002 0.00000 0.09965 0.09952 0.04802 D62 -1.83244 -0.00004 0.00000 0.06227 0.06276 -1.76968 D63 1.74913 0.00001 0.00000 0.08927 0.08893 1.83805 D64 -2.18676 -0.00004 0.00000 0.05859 0.05951 -2.12725 D65 -1.83966 0.00004 0.00000 0.09707 0.09769 -1.74197 D66 2.66258 -0.00002 0.00000 0.05968 0.06094 2.72352 D67 -0.03904 0.00003 0.00000 0.08669 0.08710 0.04807 D68 1.42043 -0.00002 0.00000 0.01604 0.01597 1.43640 D69 1.76752 0.00005 0.00000 0.05452 0.05415 1.82168 D70 -0.01342 0.00000 0.00000 0.01714 0.01740 0.00398 D71 -2.71504 0.00005 0.00000 0.04414 0.04356 -2.67147 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.210146 0.001800 NO RMS Displacement 0.043519 0.001200 NO Predicted change in Energy=-1.595622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685370 1.228314 0.073111 2 1 0 -3.388727 0.409515 -0.052183 3 1 0 -1.648077 0.918353 0.142746 4 6 0 -3.104890 2.454786 0.574224 5 1 0 -4.163181 2.604787 0.779630 6 6 0 -2.260178 3.589053 0.583629 7 1 0 -2.705149 4.560655 0.788449 8 6 0 -0.969949 3.533279 0.068488 9 1 0 -0.380628 2.626746 0.154582 10 1 0 -0.377136 4.438199 -0.036942 11 6 0 -2.102899 1.782027 -2.078865 12 1 0 -1.643042 0.810663 -2.225201 13 1 0 -3.150410 1.841326 -2.348701 14 6 0 -1.315432 2.926387 -2.046397 15 1 0 -1.756170 3.886277 -2.290014 16 1 0 -0.244013 2.857886 -2.211667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086665 0.000000 3 H 1.084851 1.823946 0.000000 4 C 1.389728 2.157796 2.160811 0.000000 5 H 2.139573 2.472026 3.094419 1.088426 0.000000 6 C 2.452449 3.433270 2.775191 1.414280 2.151421 7 H 3.408313 4.290210 3.847168 2.154152 2.439539 8 C 2.873248 3.952587 2.702445 2.444767 3.400669 9 H 2.697051 3.742662 2.127245 2.761751 3.833910 10 H 3.955176 5.029931 3.746584 3.427549 4.285128 11 C 2.297144 2.764883 2.426592 2.914699 3.618381 12 H 2.557952 2.816086 2.370400 3.560466 4.312654 13 H 2.541106 2.716776 3.052244 2.986955 3.375653 14 C 3.041792 3.822314 2.989180 3.208149 4.024863 15 H 3.675940 4.445335 3.839085 3.474488 4.105926 16 H 3.719670 4.532893 3.358041 4.013514 4.936779 6 7 8 9 10 6 C 0.000000 7 H 1.088100 0.000000 8 C 1.390386 2.141207 0.000000 9 H 2.154722 3.089529 1.084672 0.000000 10 H 2.156851 2.473037 1.086933 1.821553 0.000000 11 C 3.221638 4.037941 2.993590 2.944155 3.768681 12 H 3.998729 4.926723 3.623079 3.248878 4.421540 13 H 3.527835 4.175491 3.668776 3.815102 4.447362 14 C 2.872057 3.555067 2.227199 2.409969 2.684006 15 H 2.932608 3.291244 2.511032 3.074830 2.698646 16 H 3.523238 4.237607 2.486412 2.381433 2.691568 11 12 13 14 15 11 C 0.000000 12 H 1.084634 0.000000 13 H 1.083331 1.830212 0.000000 14 C 1.389502 2.148391 2.153111 0.000000 15 H 2.143052 3.078376 2.475716 1.083969 0.000000 16 H 2.151876 2.479635 3.082096 1.086253 1.830395 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 0.537211 1.427127 0.483947 2 1 0 0.522190 2.506189 0.356514 3 1 0 0.182347 1.087397 1.451189 4 6 0 1.364090 0.630756 -0.299258 5 1 0 1.950598 1.097893 -1.088221 6 6 0 1.279398 -0.780893 -0.283070 7 1 0 1.797248 -1.336682 -1.062102 8 6 0 0.343682 -1.439506 0.506763 9 1 0 0.054336 -1.035899 1.471074 10 1 0 0.200705 -2.513112 0.415387 11 6 0 -1.546462 0.764938 -0.220813 12 1 0 -2.015716 1.308710 0.591925 13 1 0 -1.416869 1.327619 -1.137439 14 6 0 -1.588087 -0.623751 -0.243725 15 1 0 -1.486099 -1.146618 -1.187757 16 1 0 -2.127732 -1.167526 0.526365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3292289 3.4705286 2.2619857 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8913014051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999198 0.004533 0.000639 0.039771 Ang= 4.59 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494361330 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0063 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 -0.000127992 0.001611723 -0.000801570 2 1 -0.000570749 0.000531738 0.000934075 3 1 -0.000542111 0.000725881 0.000443251 4 6 0.003229349 0.001010756 0.000215833 5 1 0.000000217 -0.000156626 -0.000182358 6 6 -0.001146743 -0.004385940 -0.001244193 7 1 -0.000110536 -0.000119282 0.000108755 8 6 0.000294061 0.000923425 0.000486643 9 1 -0.000306131 -0.000044580 -0.000016240 10 1 -0.000628331 0.000442255 0.001017479 11 6 -0.000856796 -0.001745432 0.000344718 12 1 0.000167485 -0.001206041 -0.000372596 13 1 -0.000178745 0.000281786 0.000006253 14 6 0.000267417 0.001930080 -0.000359211 15 1 0.000496316 0.000446779 -0.000431053 16 1 0.000013290 -0.000246523 -0.000149785 ------------------------------------------------------------------- Cartesian Forces: Max 0.004385940 RMS 0.001047000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003650127 RMS 0.000547272 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02348 0.00102 0.00413 0.00680 0.00962 Eigenvalues --- 0.01117 0.01330 0.01424 0.01584 0.01740 Eigenvalues --- 0.01889 0.02029 0.02436 0.02550 0.02804 Eigenvalues --- 0.03160 0.03529 0.04283 0.04532 0.04863 Eigenvalues --- 0.05200 0.05607 0.06030 0.06388 0.07214 Eigenvalues --- 0.09152 0.10075 0.12051 0.24524 0.29824 Eigenvalues --- 0.31348 0.32764 0.34155 0.34249 0.36211 Eigenvalues --- 0.37228 0.37572 0.37696 0.39406 0.45484 Eigenvalues --- 0.48026 0.53087 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D8 D38 1 0.54206 0.43017 0.22223 -0.17324 0.16992 D9 D42 D66 D71 D2 1 -0.16045 0.15464 0.15182 -0.14408 0.14012 RFO step: Lambda0=4.883580993D-06 Lambda=-3.81992824D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01720814 RMS(Int)= 0.00021972 Iteration 2 RMS(Cart)= 0.00020812 RMS(Int)= 0.00010284 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05350 -0.00014 0.00000 -0.00023 -0.00023 2.05327 R2 2.05007 -0.00064 0.00000 -0.00209 -0.00208 2.04799 R3 2.62621 -0.00229 0.00000 -0.00311 -0.00310 2.62310 R4 4.34097 -0.00018 0.00000 -0.04084 -0.04102 4.29996 R5 4.47941 0.00034 0.00000 -0.00095 -0.00081 4.47860 R6 2.05683 -0.00006 0.00000 0.00001 0.00001 2.05684 R7 2.67260 -0.00365 0.00000 -0.01656 -0.01659 2.65602 R8 5.64453 -0.00021 0.00000 -0.00797 -0.00796 5.63656 R9 2.05621 -0.00004 0.00000 0.00075 0.00075 2.05696 R10 2.62745 -0.00096 0.00000 -0.00256 -0.00245 2.62500 R11 5.42740 -0.00047 0.00000 0.02366 0.02349 5.45089 R12 5.54183 0.00055 0.00000 0.05481 0.05482 5.59665 R13 2.04973 -0.00013 0.00000 -0.00070 -0.00070 2.04903 R14 2.05401 -0.00007 0.00000 -0.00044 -0.00044 2.05357 R15 4.20880 0.00083 0.00000 0.03897 0.03900 4.24780 R16 2.04966 0.00086 0.00000 0.00332 0.00332 2.05298 R17 2.04720 0.00008 0.00000 0.00139 0.00149 2.04869 R18 2.62578 0.00215 0.00000 0.00797 0.00799 2.63377 R19 2.04840 0.00018 0.00000 0.00121 0.00136 2.04976 R20 2.05272 0.00005 0.00000 0.00036 0.00036 2.05308 A1 1.99435 0.00044 0.00000 0.00580 0.00562 1.99997 A2 2.10734 -0.00043 0.00000 -0.00924 -0.00938 2.09795 A3 1.81083 0.00026 0.00000 0.00803 0.00805 1.81888 A4 2.11489 -0.00021 0.00000 -0.00746 -0.00758 2.10731 A5 1.45711 -0.00008 0.00000 0.01280 0.01281 1.46992 A6 1.77380 0.00040 0.00000 0.00831 0.00831 1.78211 A7 1.52167 0.00028 0.00000 -0.02160 -0.02167 1.49999 A8 2.07509 -0.00031 0.00000 -0.00325 -0.00327 2.07182 A9 2.12927 0.00052 0.00000 0.00063 0.00059 2.12986 A10 1.01278 0.00004 0.00000 0.00079 0.00076 1.01354 A11 2.05890 -0.00017 0.00000 0.00132 0.00133 2.06023 A12 1.77028 -0.00020 0.00000 -0.00590 -0.00581 1.76447 A13 1.75211 0.00041 0.00000 -0.00133 -0.00149 1.75063 A14 2.06365 -0.00047 0.00000 -0.00492 -0.00495 2.05870 A15 2.11719 0.00114 0.00000 0.01410 0.01404 2.13123 A16 1.57613 0.00059 0.00000 -0.00181 -0.00186 1.57427 A17 1.74916 0.00060 0.00000 0.00582 0.00563 1.75479 A18 2.07721 -0.00056 0.00000 -0.00593 -0.00597 2.07124 A19 2.10938 -0.00004 0.00000 0.01656 0.01657 2.12595 A20 1.73578 -0.00007 0.00000 0.01849 0.01862 1.75440 A21 1.02573 0.00011 0.00000 -0.00912 -0.00906 1.01667 A22 2.10400 -0.00069 0.00000 0.00097 0.00097 2.10497 A23 2.10442 0.00011 0.00000 -0.01193 -0.01205 2.09237 A24 1.99017 0.00039 0.00000 0.00781 0.00790 1.99807 A25 1.50265 0.00005 0.00000 -0.01702 -0.01681 1.48585 A26 1.79195 0.00066 0.00000 0.03011 0.03011 1.82206 A27 1.58882 0.00021 0.00000 -0.00386 -0.00387 1.58495 A28 1.57215 0.00011 0.00000 0.01707 0.01715 1.58930 A29 1.89687 -0.00051 0.00000 0.00451 0.00439 1.90126 A30 2.01017 -0.00009 0.00000 -0.00146 -0.00155 2.00862 A31 2.09491 0.00046 0.00000 0.00122 0.00123 2.09613 A32 2.10450 -0.00028 0.00000 -0.00694 -0.00700 2.09750 A33 1.39350 -0.00054 0.00000 -0.00643 -0.00659 1.38691 A34 1.32097 -0.00030 0.00000 -0.00688 -0.00699 1.31398 A35 1.59580 -0.00072 0.00000 -0.01498 -0.01502 1.58077 A36 2.06954 0.00011 0.00000 0.00061 0.00038 2.06993 A37 1.91189 -0.00048 0.00000 -0.00163 -0.00203 1.90986 A38 1.60599 0.00000 0.00000 -0.00619 -0.00608 1.59990 A39 1.57945 0.00026 0.00000 0.00498 0.00524 1.58469 A40 2.08705 0.00008 0.00000 0.00740 0.00752 2.09456 A41 2.09844 0.00024 0.00000 -0.00473 -0.00478 2.09366 A42 2.00721 -0.00024 0.00000 -0.00157 -0.00160 2.00561 D1 1.42991 0.00006 0.00000 0.00453 0.00471 1.43462 D2 -2.09316 -0.00061 0.00000 -0.02716 -0.02701 -2.12017 D3 -0.35347 -0.00018 0.00000 -0.00975 -0.00975 -0.36322 D4 -0.06846 -0.00040 0.00000 -0.01867 -0.01857 -0.08703 D5 -2.99248 -0.00058 0.00000 -0.01179 -0.01160 -3.00409 D6 -1.56150 -0.00037 0.00000 -0.01351 -0.01353 -1.57503 D7 -2.80410 0.00011 0.00000 0.01180 0.01167 -2.79244 D8 0.55506 -0.00006 0.00000 0.01868 0.01863 0.57369 D9 1.98604 0.00015 0.00000 0.01696 0.01670 2.00274 D10 1.91912 0.00001 0.00000 -0.00689 -0.00691 1.91221 D11 -1.00490 -0.00017 0.00000 -0.00002 0.00006 -1.00485 D12 0.42608 0.00004 0.00000 -0.00174 -0.00187 0.42421 D13 -1.12331 -0.00024 0.00000 0.01847 0.01851 -1.10480 D14 0.88696 -0.00033 0.00000 0.01732 0.01727 0.90424 D15 3.02521 -0.00070 0.00000 0.01767 0.01775 3.04296 D16 0.85675 0.00019 0.00000 0.02707 0.02711 0.88386 D17 2.86702 0.00010 0.00000 0.02592 0.02588 2.89290 D18 -1.27792 -0.00027 0.00000 0.02628 0.02635 -1.25157 D19 2.96091 -0.00005 0.00000 0.02157 0.02166 2.98257 D20 -1.31201 -0.00014 0.00000 0.02041 0.02043 -1.29158 D21 0.82624 -0.00051 0.00000 0.02077 0.02090 0.84714 D22 0.83306 0.00013 0.00000 0.01982 0.01963 0.85269 D23 2.91868 0.00030 0.00000 0.00200 0.00187 2.92054 D24 0.01844 -0.00014 0.00000 -0.01245 -0.01249 0.00595 D25 0.72290 0.00015 0.00000 -0.01475 -0.01483 0.70807 D26 1.05758 0.00018 0.00000 -0.02182 -0.02197 1.03561 D27 -0.00727 0.00014 0.00000 0.00936 0.00934 0.00206 D28 -2.90751 -0.00030 0.00000 -0.00509 -0.00502 -2.91253 D29 -2.20305 -0.00001 0.00000 -0.00739 -0.00736 -2.21042 D30 -1.86838 0.00002 0.00000 -0.01446 -0.01450 -1.88288 D31 1.89500 0.00009 0.00000 0.00199 0.00198 1.89698 D32 -1.00524 -0.00035 0.00000 -0.01246 -0.01238 -1.01761 D33 -0.30078 -0.00007 0.00000 -0.01476 -0.01472 -0.31550 D34 0.03390 -0.00003 0.00000 -0.02183 -0.02185 0.01204 D35 -1.08843 -0.00001 0.00000 0.02649 0.02644 -1.06199 D36 -3.13151 0.00024 0.00000 0.02688 0.02690 -3.10461 D37 1.02995 0.00035 0.00000 0.02793 0.02794 1.05789 D38 -0.59493 0.00028 0.00000 0.00847 0.00836 -0.58658 D39 3.00253 0.00066 0.00000 0.01451 0.01433 3.01686 D40 2.78984 -0.00019 0.00000 -0.00626 -0.00626 2.78358 D41 0.10412 0.00020 0.00000 -0.00022 -0.00029 0.10384 D42 -2.03949 0.00017 0.00000 0.01657 0.01685 -2.02264 D43 1.55797 0.00055 0.00000 0.02261 0.02282 1.58080 D44 -0.02753 -0.00005 0.00000 0.01792 0.01787 -0.00966 D45 -2.22584 0.00010 0.00000 0.03377 0.03374 -2.19210 D46 -2.18592 0.00012 0.00000 0.01859 0.01857 -2.16735 D47 1.89895 0.00028 0.00000 0.03444 0.03444 1.93339 D48 1.18273 0.00029 0.00000 0.03938 0.03938 1.22211 D49 -2.96323 0.00025 0.00000 0.04430 0.04439 -2.91885 D50 -0.95538 0.00003 0.00000 0.04279 0.04283 -0.91255 D51 -3.11489 0.00072 0.00000 0.04446 0.04435 -3.07054 D52 -0.97767 0.00068 0.00000 0.04938 0.04935 -0.92832 D53 1.03018 0.00045 0.00000 0.04786 0.04780 1.07798 D54 -0.35662 0.00005 0.00000 -0.00941 -0.00930 -0.36591 D55 -1.93738 -0.00017 0.00000 -0.02643 -0.02639 -1.96378 D56 1.60449 -0.00031 0.00000 -0.00621 -0.00623 1.59826 D57 0.47198 -0.00041 0.00000 -0.00262 -0.00272 0.46926 D58 2.06333 -0.00013 0.00000 0.00113 0.00103 2.06436 D59 -1.48092 0.00019 0.00000 -0.01719 -0.01710 -1.49802 D60 -0.33726 0.00047 0.00000 -0.01601 -0.01598 -0.35324 D61 0.04802 0.00007 0.00000 -0.03101 -0.03107 0.01695 D62 -1.76968 0.00034 0.00000 -0.02590 -0.02584 -1.79553 D63 1.83805 0.00019 0.00000 -0.02818 -0.02821 1.80984 D64 -2.12725 0.00034 0.00000 -0.01478 -0.01466 -2.14191 D65 -1.74197 -0.00007 0.00000 -0.02978 -0.02975 -1.77172 D66 2.72352 0.00020 0.00000 -0.02467 -0.02453 2.69899 D67 0.04807 0.00006 0.00000 -0.02695 -0.02690 0.02117 D68 1.43640 0.00014 0.00000 0.00515 0.00514 1.44154 D69 1.82168 -0.00027 0.00000 -0.00985 -0.00995 1.81173 D70 0.00398 0.00001 0.00000 -0.00474 -0.00473 -0.00075 D71 -2.67147 -0.00014 0.00000 -0.00702 -0.00709 -2.67857 Item Value Threshold Converged? Maximum Force 0.003650 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.077596 0.001800 NO RMS Displacement 0.017196 0.001200 NO Predicted change in Energy=-1.978023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.677596 1.231025 0.060067 2 1 0 -3.383713 0.412693 -0.050894 3 1 0 -1.640841 0.924808 0.136755 4 6 0 -3.097052 2.450538 0.573511 5 1 0 -4.155601 2.593474 0.782620 6 6 0 -2.262885 3.581688 0.583679 7 1 0 -2.715210 4.547315 0.802299 8 6 0 -0.970783 3.550871 0.074665 9 1 0 -0.368423 2.652565 0.151575 10 1 0 -0.398598 4.471191 -0.006188 11 6 0 -2.117995 1.779676 -2.076157 12 1 0 -1.678510 0.798056 -2.229526 13 1 0 -3.163634 1.863014 -2.350036 14 6 0 -1.306988 2.912937 -2.054367 15 1 0 -1.721282 3.881580 -2.312511 16 1 0 -0.236141 2.816824 -2.210604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086545 0.000000 3 H 1.083749 1.826220 0.000000 4 C 1.388085 2.150550 2.153871 0.000000 5 H 2.136083 2.458935 3.086359 1.088432 0.000000 6 C 2.443721 3.420741 2.765085 1.405503 2.144416 7 H 3.398544 4.274334 3.836636 2.143506 2.427470 8 C 2.880123 3.960575 2.710912 2.445526 3.400129 9 H 2.713196 3.761648 2.145790 2.768440 3.839848 10 H 3.961931 5.038285 3.760377 3.420635 4.273537 11 C 2.275440 2.751795 2.419805 2.903334 3.603709 12 H 2.535324 2.793324 2.369972 3.549644 4.293312 13 H 2.538550 2.727255 3.063211 2.982741 3.366171 14 C 3.029559 3.818103 2.977437 3.213080 4.033008 15 H 3.683626 4.462259 3.840296 3.502819 4.143062 16 H 3.692074 4.511253 3.326109 4.008774 4.936745 6 7 8 9 10 6 C 0.000000 7 H 1.088498 0.000000 8 C 1.389090 2.136674 0.000000 9 H 2.153826 3.085600 1.084300 0.000000 10 H 2.148191 2.454820 1.086702 1.825705 0.000000 11 C 3.216049 4.037574 3.013181 2.964073 3.805963 12 H 4.000527 4.931901 3.658983 3.290163 4.480326 13 H 3.517367 4.164586 3.679216 3.833361 4.465606 14 C 2.884485 3.579780 2.247837 2.411406 2.729169 15 H 2.961618 3.336636 2.524128 3.067968 2.723281 16 H 3.535636 4.268251 2.510174 2.371575 2.760936 11 12 13 14 15 11 C 0.000000 12 H 1.086392 0.000000 13 H 1.084120 1.831462 0.000000 14 C 1.393732 2.154398 2.153345 0.000000 15 H 2.152032 3.084937 2.481208 1.084687 0.000000 16 H 2.152934 2.481171 3.082112 1.086444 1.830228 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 0.477940 1.435855 0.486902 2 1 0 0.441205 2.515066 0.366346 3 1 0 0.143378 1.078444 1.453772 4 6 0 1.339524 0.675174 -0.291441 5 1 0 1.911135 1.169870 -1.074525 6 6 0 1.305219 -0.729899 -0.285686 7 1 0 1.853984 -1.256905 -1.064113 8 6 0 0.403130 -1.443289 0.493340 9 1 0 0.090892 -1.066691 1.461011 10 1 0 0.328283 -2.521921 0.384372 11 6 0 -1.562643 0.724302 -0.225375 12 1 0 -2.050325 1.269943 0.577550 13 1 0 -1.452512 1.273480 -1.153594 14 6 0 -1.578157 -0.669320 -0.233466 15 1 0 -1.480600 -1.207514 -1.170149 16 1 0 -2.095518 -1.210702 0.553684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3281514 3.4726360 2.2574412 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9041649891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.002194 -0.000515 -0.016493 Ang= -1.91 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494528167 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0062 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 0.000171962 -0.000239303 -0.000904426 2 1 0.000042326 -0.000066185 0.000112005 3 1 0.000191085 -0.000155125 0.000165954 4 6 -0.001120561 -0.001151472 -0.000014037 5 1 -0.000017218 0.000030013 0.000015147 6 6 0.000247118 0.001816395 0.000421101 7 1 0.000057189 0.000040329 -0.000030668 8 6 0.000233375 -0.000270925 0.000230127 9 1 0.000097373 0.000036372 0.000063060 10 1 0.000158266 -0.000093588 -0.000348442 11 6 0.000048203 0.000284756 0.000595677 12 1 -0.000034111 0.000144635 -0.000241032 13 1 0.000077115 0.000007131 0.000171678 14 6 -0.000203972 0.000024716 -0.000200669 15 1 0.000086664 -0.000380446 -0.000025964 16 1 -0.000034813 -0.000027302 -0.000009510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816395 RMS 0.000415344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001597318 RMS 0.000183962 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02344 0.00013 0.00264 0.00591 0.00970 Eigenvalues --- 0.01146 0.01337 0.01402 0.01586 0.01736 Eigenvalues --- 0.01899 0.02034 0.02335 0.02631 0.02860 Eigenvalues --- 0.03119 0.03538 0.04285 0.04545 0.04852 Eigenvalues --- 0.05206 0.05616 0.06055 0.06389 0.07214 Eigenvalues --- 0.09150 0.10070 0.12052 0.25066 0.29777 Eigenvalues --- 0.31379 0.32750 0.34153 0.34250 0.36145 Eigenvalues --- 0.37227 0.37571 0.37696 0.39406 0.45470 Eigenvalues --- 0.47958 0.53064 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D8 D38 1 0.54065 0.43196 0.21826 -0.17366 0.17032 D9 D66 D42 D71 D2 1 -0.15784 0.15343 0.15219 -0.14434 0.14080 RFO step: Lambda0=6.873736504D-07 Lambda=-1.72872103D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.03676337 RMS(Int)= 0.00111263 Iteration 2 RMS(Cart)= 0.00102605 RMS(Int)= 0.00052426 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00052426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05327 0.00001 0.00000 0.00093 0.00093 2.05420 R2 2.04799 0.00022 0.00000 0.00195 0.00183 2.04982 R3 2.62310 0.00051 0.00000 0.00798 0.00806 2.63116 R4 4.29996 -0.00017 0.00000 -0.08443 -0.08483 4.21513 R5 4.47860 -0.00005 0.00000 -0.06603 -0.06540 4.41319 R6 2.05684 0.00002 0.00000 -0.00035 -0.00035 2.05649 R7 2.65602 0.00160 0.00000 0.02398 0.02377 2.67979 R8 5.63656 -0.00018 0.00000 0.04204 0.04162 5.67819 R9 2.05696 0.00001 0.00000 -0.00048 -0.00048 2.05648 R10 2.62500 0.00045 0.00000 -0.00121 -0.00094 2.62406 R11 5.45089 0.00019 0.00000 0.11794 0.11755 5.56843 R12 5.59665 -0.00008 0.00000 0.17564 0.17556 5.77220 R13 2.04903 0.00003 0.00000 -0.00076 -0.00076 2.04827 R14 2.05357 0.00003 0.00000 0.00017 0.00017 2.05374 R15 4.24780 0.00004 0.00000 0.11125 0.11139 4.35918 R16 2.05298 -0.00005 0.00000 -0.00099 -0.00118 2.05180 R17 2.04869 -0.00007 0.00000 -0.00106 -0.00005 2.04864 R18 2.63377 -0.00030 0.00000 -0.00744 -0.00722 2.62655 R19 2.04976 -0.00031 0.00000 -0.00611 -0.00562 2.04414 R20 2.05308 -0.00003 0.00000 -0.00104 -0.00104 2.05204 A1 1.99997 -0.00003 0.00000 -0.00566 -0.00603 1.99394 A2 2.09795 -0.00004 0.00000 -0.01269 -0.01331 2.08464 A3 1.81888 0.00006 0.00000 0.00389 0.00431 1.82319 A4 2.10731 0.00005 0.00000 0.00010 0.00016 2.10747 A5 1.46992 0.00007 0.00000 0.01783 0.01751 1.48743 A6 1.78211 -0.00006 0.00000 0.02263 0.02235 1.80446 A7 1.49999 -0.00013 0.00000 -0.03610 -0.03622 1.46377 A8 2.07182 0.00007 0.00000 0.00123 0.00094 2.07276 A9 2.12986 -0.00015 0.00000 -0.00244 -0.00217 2.12769 A10 1.01354 -0.00003 0.00000 -0.00257 -0.00289 1.01065 A11 2.06023 0.00006 0.00000 0.00023 0.00012 2.06035 A12 1.76447 0.00002 0.00000 0.00483 0.00550 1.76997 A13 1.75063 -0.00009 0.00000 -0.00650 -0.00727 1.74336 A14 2.05870 0.00019 0.00000 0.00182 0.00191 2.06061 A15 2.13123 -0.00034 0.00000 -0.00668 -0.00701 2.12422 A16 1.57427 -0.00024 0.00000 -0.02009 -0.02048 1.55380 A17 1.75479 -0.00024 0.00000 -0.00306 -0.00449 1.75029 A18 2.07124 0.00013 0.00000 0.00802 0.00808 2.07932 A19 2.12595 0.00000 0.00000 0.03376 0.03367 2.15962 A20 1.75440 0.00006 0.00000 0.04416 0.04451 1.79891 A21 1.01667 0.00002 0.00000 -0.02800 -0.02757 0.98910 A22 2.10497 0.00017 0.00000 0.00680 0.00657 2.11154 A23 2.09237 0.00002 0.00000 0.01007 0.01017 2.10254 A24 1.99807 -0.00012 0.00000 -0.00125 -0.00183 1.99624 A25 1.48585 0.00009 0.00000 -0.04043 -0.03987 1.44597 A26 1.82206 -0.00016 0.00000 -0.00866 -0.00879 1.81327 A27 1.58495 -0.00002 0.00000 -0.02780 -0.02756 1.55739 A28 1.58930 -0.00005 0.00000 0.05813 0.05827 1.64758 A29 1.90126 0.00020 0.00000 0.01890 0.01778 1.91904 A30 2.00862 0.00000 0.00000 -0.00433 -0.00424 2.00439 A31 2.09613 -0.00013 0.00000 -0.01444 -0.01464 2.08150 A32 2.09750 0.00007 0.00000 -0.00229 -0.00347 2.09403 A33 1.38691 0.00006 0.00000 0.00950 0.00872 1.39563 A34 1.31398 0.00011 0.00000 -0.03100 -0.03138 1.28260 A35 1.58077 0.00018 0.00000 -0.03345 -0.03397 1.54680 A36 2.06993 0.00004 0.00000 -0.02975 -0.03032 2.03961 A37 1.90986 0.00014 0.00000 -0.01623 -0.01805 1.89181 A38 1.59990 0.00003 0.00000 -0.00862 -0.00786 1.59204 A39 1.58469 -0.00006 0.00000 -0.01067 -0.00979 1.57489 A40 2.09456 0.00003 0.00000 0.01127 0.01185 2.10641 A41 2.09366 -0.00012 0.00000 -0.00197 -0.00303 2.09063 A42 2.00561 0.00004 0.00000 0.00694 0.00682 2.01243 D1 1.43462 0.00010 0.00000 -0.00731 -0.00715 1.42747 D2 -2.12017 0.00003 0.00000 -0.05632 -0.05591 -2.17608 D3 -0.36322 0.00000 0.00000 -0.01954 -0.01959 -0.38281 D4 -0.08703 -0.00005 0.00000 -0.01998 -0.01961 -0.10664 D5 -3.00409 0.00003 0.00000 -0.01492 -0.01395 -3.01804 D6 -1.57503 -0.00001 0.00000 -0.02400 -0.02452 -1.59955 D7 -2.79244 0.00001 0.00000 0.02988 0.02971 -2.76273 D8 0.57369 0.00010 0.00000 0.03494 0.03538 0.60906 D9 2.00274 0.00005 0.00000 0.02586 0.02480 2.02755 D10 1.91221 -0.00004 0.00000 -0.00474 -0.00456 1.90765 D11 -1.00485 0.00004 0.00000 0.00032 0.00111 -1.00374 D12 0.42421 0.00000 0.00000 -0.00876 -0.00947 0.41474 D13 -1.10480 0.00002 0.00000 0.04339 0.04359 -1.06121 D14 0.90424 0.00002 0.00000 0.03972 0.03922 0.94345 D15 3.04296 0.00012 0.00000 0.06613 0.06700 3.10996 D16 0.88386 0.00001 0.00000 0.04169 0.04160 0.92546 D17 2.89290 0.00000 0.00000 0.03802 0.03722 2.93012 D18 -1.25157 0.00010 0.00000 0.06444 0.06501 -1.18655 D19 2.98257 0.00007 0.00000 0.04535 0.04598 3.02855 D20 -1.29158 0.00007 0.00000 0.04168 0.04160 -1.24998 D21 0.84714 0.00017 0.00000 0.06809 0.06939 0.91653 D22 0.85269 -0.00002 0.00000 0.03696 0.03654 0.88923 D23 2.92054 -0.00015 0.00000 -0.01488 -0.01552 2.90503 D24 0.00595 -0.00006 0.00000 -0.03203 -0.03224 -0.02629 D25 0.70807 -0.00006 0.00000 -0.04279 -0.04310 0.66497 D26 1.03561 -0.00013 0.00000 -0.06622 -0.06664 0.96897 D27 0.00206 -0.00006 0.00000 -0.00997 -0.01000 -0.00794 D28 -2.91253 0.00002 0.00000 -0.02712 -0.02672 -2.93925 D29 -2.21042 0.00002 0.00000 -0.03788 -0.03758 -2.24800 D30 -1.88288 -0.00005 0.00000 -0.06131 -0.06112 -1.94399 D31 1.89698 -0.00008 0.00000 -0.00818 -0.00793 1.88905 D32 -1.01761 0.00001 0.00000 -0.02533 -0.02464 -1.04226 D33 -0.31550 0.00001 0.00000 -0.03609 -0.03551 -0.35101 D34 0.01204 -0.00006 0.00000 -0.05952 -0.05905 -0.04700 D35 -1.06199 0.00004 0.00000 0.06316 0.06238 -0.99960 D36 -3.10461 -0.00003 0.00000 0.06435 0.06429 -3.04032 D37 1.05789 -0.00007 0.00000 0.06471 0.06483 1.12272 D38 -0.58658 -0.00008 0.00000 0.01621 0.01581 -0.57077 D39 3.01686 -0.00023 0.00000 -0.02222 -0.02276 2.99410 D40 2.78358 0.00000 0.00000 -0.00027 -0.00029 2.78329 D41 0.10384 -0.00015 0.00000 -0.03869 -0.03886 0.06497 D42 -2.02264 0.00000 0.00000 0.03577 0.03681 -1.98583 D43 1.58080 -0.00015 0.00000 -0.00266 -0.00176 1.57904 D44 -0.00966 0.00001 0.00000 0.05307 0.05312 0.04346 D45 -2.19210 0.00003 0.00000 0.08969 0.08860 -2.10350 D46 -2.16735 -0.00004 0.00000 0.05174 0.05230 -2.11505 D47 1.93339 -0.00003 0.00000 0.08836 0.08778 2.02117 D48 1.22211 -0.00012 0.00000 0.07889 0.07833 1.30044 D49 -2.91885 -0.00003 0.00000 0.08318 0.08333 -2.83552 D50 -0.91255 0.00001 0.00000 0.08946 0.08967 -0.82288 D51 -3.07054 -0.00022 0.00000 0.06758 0.06734 -3.00320 D52 -0.92832 -0.00013 0.00000 0.07188 0.07234 -0.85597 D53 1.07798 -0.00010 0.00000 0.07816 0.07868 1.15666 D54 -0.36591 -0.00005 0.00000 -0.01913 -0.01905 -0.38496 D55 -1.96378 0.00002 0.00000 -0.07019 -0.07039 -2.03417 D56 1.59826 0.00014 0.00000 -0.01806 -0.01864 1.57962 D57 0.46926 0.00010 0.00000 -0.00663 -0.00676 0.46250 D58 2.06436 0.00005 0.00000 -0.01022 -0.01026 2.05411 D59 -1.49802 -0.00012 0.00000 -0.06555 -0.06531 -1.56334 D60 -0.35324 -0.00013 0.00000 -0.04900 -0.04937 -0.40261 D61 0.01695 0.00002 0.00000 -0.08435 -0.08439 -0.06744 D62 -1.79553 -0.00013 0.00000 -0.06811 -0.06799 -1.86352 D63 1.80984 -0.00001 0.00000 -0.10959 -0.10995 1.69990 D64 -2.14191 -0.00018 0.00000 -0.01994 -0.01967 -2.16158 D65 -1.77172 -0.00002 0.00000 -0.05528 -0.05469 -1.82641 D66 2.69899 -0.00018 0.00000 -0.03905 -0.03828 2.66070 D67 0.02117 -0.00006 0.00000 -0.08053 -0.08024 -0.05907 D68 1.44154 -0.00003 0.00000 0.03554 0.03515 1.47669 D69 1.81173 0.00013 0.00000 0.00020 0.00013 1.81186 D70 -0.00075 -0.00003 0.00000 0.01643 0.01653 0.01578 D71 -2.67857 0.00009 0.00000 -0.02504 -0.02542 -2.70399 Item Value Threshold Converged? Maximum Force 0.001597 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.182712 0.001800 NO RMS Displacement 0.036817 0.001200 NO Predicted change in Energy=-9.258912D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.655553 1.236267 0.031294 2 1 0 -3.352157 0.407523 -0.066550 3 1 0 -1.615475 0.937457 0.105868 4 6 0 -3.093012 2.436198 0.585767 5 1 0 -4.150113 2.551480 0.817127 6 6 0 -2.276081 3.595180 0.604316 7 1 0 -2.744799 4.548203 0.841642 8 6 0 -0.983497 3.585207 0.097055 9 1 0 -0.367774 2.695132 0.156138 10 1 0 -0.424288 4.511520 -0.004656 11 6 0 -2.151722 1.791419 -2.069496 12 1 0 -1.749953 0.794196 -2.221213 13 1 0 -3.185026 1.917099 -2.372391 14 6 0 -1.288062 2.880394 -2.078196 15 1 0 -1.638777 3.860842 -2.371143 16 1 0 -0.218961 2.720137 -2.180676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087036 0.000000 3 H 1.084717 1.823903 0.000000 4 C 1.392352 2.146671 2.158621 0.000000 5 H 2.140334 2.452381 3.087937 1.088247 0.000000 6 C 2.456995 3.430621 2.783585 1.418083 2.155596 7 H 3.410798 4.282397 3.854117 2.155757 2.441805 8 C 2.884027 3.966736 2.722141 2.451349 3.408013 9 H 2.716212 3.766867 2.156086 2.771019 3.842347 10 H 3.963220 5.041730 3.768961 3.431857 4.289389 11 C 2.230551 2.714407 2.397711 2.890015 3.592194 12 H 2.467656 2.712775 2.335361 3.518397 4.252097 13 H 2.553737 2.761097 3.092726 3.004768 3.392176 14 C 3.003853 3.797670 2.941485 3.248361 4.084412 15 H 3.700531 4.491351 3.831749 3.589948 4.264541 16 H 3.609939 4.431098 3.218148 3.999249 4.946638 6 7 8 9 10 6 C 0.000000 7 H 1.088242 0.000000 8 C 1.388591 2.141017 0.000000 9 H 2.156985 3.090960 1.083900 0.000000 10 H 2.153988 2.470291 1.086791 1.824366 0.000000 11 C 3.227737 4.052940 3.045712 2.992092 3.827079 12 H 4.013220 4.946046 3.708310 3.343019 4.526478 13 H 3.535946 4.176902 3.705060 3.864673 4.467533 14 C 2.946688 3.664577 2.306781 2.423531 2.776012 15 H 3.054519 3.466661 2.568534 3.059653 2.738361 16 H 3.571221 4.342360 2.553609 2.341681 2.825999 11 12 13 14 15 11 C 0.000000 12 H 1.085767 0.000000 13 H 1.084093 1.828442 0.000000 14 C 1.389910 2.141500 2.147780 0.000000 15 H 2.153280 3.072321 2.483752 1.081711 0.000000 16 H 2.147194 2.460656 3.078825 1.085892 1.831219 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 0.353726 1.443851 0.495013 2 1 0 0.255955 2.521892 0.395435 3 1 0 0.041802 1.055434 1.458574 4 6 0 1.298920 0.768571 -0.272613 5 1 0 1.850923 1.322158 -1.029658 6 6 0 1.372671 -0.647405 -0.295698 7 1 0 1.971745 -1.116256 -1.073876 8 6 0 0.524370 -1.435026 0.471260 9 1 0 0.171488 -1.096655 1.438637 10 1 0 0.503352 -2.513439 0.338227 11 6 0 -1.588021 0.637299 -0.249600 12 1 0 -2.099888 1.184248 0.536358 13 1 0 -1.532665 1.152953 -1.201595 14 6 0 -1.570920 -0.751948 -0.210208 15 1 0 -1.488050 -1.329100 -1.121321 16 1 0 -2.019144 -1.273288 0.630304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3298771 3.4306386 2.2342764 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3037589103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999493 -0.002738 0.000204 -0.031735 Ang= -3.65 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494130782 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0063 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 -0.001493672 0.001909782 0.002949620 2 1 0.000196062 -0.000201139 -0.000531676 3 1 -0.000150007 0.000586106 -0.000006378 4 6 0.004935586 0.004282703 -0.001312991 5 1 -0.000057324 0.000308967 -0.000536079 6 6 -0.001676148 -0.007258363 -0.001226989 7 1 -0.000036376 0.000007445 -0.000468582 8 6 -0.000765517 0.000990710 0.000099637 9 1 -0.000589148 -0.000290647 0.000062394 10 1 -0.000304689 0.000118916 0.000574535 11 6 0.000551477 -0.001861181 -0.002159462 12 1 -0.000455774 -0.000740622 -0.000474770 13 1 -0.000813863 0.000065602 0.001456977 14 6 0.001208517 -0.000088519 0.001435629 15 1 -0.000789412 0.001551607 0.000503360 16 1 0.000240287 0.000618632 -0.000365225 ------------------------------------------------------------------- Cartesian Forces: Max 0.007258363 RMS 0.001704023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006659717 RMS 0.000737088 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 18 19 20 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02342 0.00137 0.00419 0.00595 0.00970 Eigenvalues --- 0.01145 0.01340 0.01380 0.01561 0.01722 Eigenvalues --- 0.01914 0.02046 0.02312 0.02625 0.02857 Eigenvalues --- 0.03110 0.03495 0.04258 0.04531 0.04823 Eigenvalues --- 0.05178 0.05587 0.06046 0.06379 0.07199 Eigenvalues --- 0.09136 0.10040 0.11890 0.25641 0.29569 Eigenvalues --- 0.31389 0.32667 0.34148 0.34251 0.36084 Eigenvalues --- 0.37224 0.37571 0.37696 0.39405 0.45200 Eigenvalues --- 0.47553 0.52914 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D8 D38 1 0.54605 0.42613 0.22120 -0.17342 0.17213 D42 D9 D66 D71 D2 1 0.15670 -0.15505 0.15137 -0.14744 0.13978 RFO step: Lambda0=2.293101444D-06 Lambda=-7.36338602D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02347490 RMS(Int)= 0.00046009 Iteration 2 RMS(Cart)= 0.00042040 RMS(Int)= 0.00021538 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00021538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05420 0.00008 0.00000 -0.00062 -0.00062 2.05358 R2 2.04982 -0.00034 0.00000 -0.00078 -0.00087 2.04895 R3 2.63116 -0.00197 0.00000 -0.00596 -0.00610 2.62507 R4 4.21513 0.00016 0.00000 0.04744 0.04752 4.26265 R5 4.41319 0.00067 0.00000 0.07521 0.07527 4.48847 R6 2.05649 -0.00003 0.00000 0.00032 0.00032 2.05681 R7 2.67979 -0.00666 0.00000 -0.01848 -0.01860 2.66119 R8 5.67819 -0.00046 0.00000 -0.07368 -0.07387 5.60432 R9 2.05648 -0.00008 0.00000 0.00034 0.00034 2.05682 R10 2.62406 -0.00152 0.00000 -0.00017 -0.00006 2.62400 R11 5.56843 -0.00085 0.00000 -0.08107 -0.08111 5.48732 R12 5.77220 -0.00015 0.00000 -0.13444 -0.13456 5.63764 R13 2.04827 -0.00009 0.00000 0.00045 0.00045 2.04873 R14 2.05374 -0.00011 0.00000 -0.00028 -0.00028 2.05346 R15 4.35918 0.00000 0.00000 -0.06539 -0.06528 4.29390 R16 2.05180 0.00019 0.00000 0.00114 0.00112 2.05292 R17 2.04864 0.00027 0.00000 -0.00044 -0.00004 2.04860 R18 2.62655 0.00152 0.00000 0.00542 0.00554 2.63209 R19 2.04414 0.00124 0.00000 0.00373 0.00387 2.04800 R20 2.05204 0.00018 0.00000 0.00081 0.00081 2.05284 A1 1.99394 -0.00007 0.00000 0.00375 0.00361 1.99755 A2 2.08464 0.00037 0.00000 0.01112 0.01078 2.09542 A3 1.82319 -0.00040 0.00000 -0.00538 -0.00519 1.81800 A4 2.10747 -0.00019 0.00000 -0.00151 -0.00147 2.10600 A5 1.48743 -0.00017 0.00000 -0.00421 -0.00433 1.48310 A6 1.80446 0.00023 0.00000 -0.01936 -0.01940 1.78505 A7 1.46377 0.00023 0.00000 0.01091 0.01086 1.47463 A8 2.07276 -0.00021 0.00000 -0.00013 -0.00024 2.07253 A9 2.12769 0.00077 0.00000 0.00087 0.00095 2.12864 A10 1.01065 0.00009 0.00000 0.01005 0.00984 1.02049 A11 2.06035 -0.00050 0.00000 -0.00027 -0.00028 2.06007 A12 1.76997 -0.00034 0.00000 -0.01446 -0.01425 1.75572 A13 1.74336 0.00072 0.00000 0.00629 0.00616 1.74953 A14 2.06061 -0.00052 0.00000 -0.00109 -0.00105 2.05957 A15 2.12422 0.00103 0.00000 0.00521 0.00500 2.12922 A16 1.55380 0.00076 0.00000 0.01184 0.01171 1.56551 A17 1.75029 0.00080 0.00000 0.00453 0.00408 1.75437 A18 2.07932 -0.00046 0.00000 -0.00638 -0.00630 2.07302 A19 2.15962 -0.00024 0.00000 -0.02654 -0.02660 2.13301 A20 1.79891 -0.00048 0.00000 -0.03503 -0.03498 1.76392 A21 0.98910 0.00014 0.00000 0.02070 0.02083 1.00993 A22 2.11154 -0.00058 0.00000 -0.00360 -0.00371 2.10783 A23 2.10254 0.00009 0.00000 -0.00603 -0.00589 2.09666 A24 1.99624 0.00037 0.00000 0.00247 0.00225 1.99849 A25 1.44597 -0.00003 0.00000 0.02662 0.02682 1.47280 A26 1.81327 0.00022 0.00000 0.00554 0.00539 1.81866 A27 1.55739 0.00038 0.00000 0.02445 0.02448 1.58187 A28 1.64758 -0.00016 0.00000 -0.04556 -0.04555 1.60203 A29 1.91904 -0.00083 0.00000 -0.01162 -0.01201 1.90704 A30 2.00439 -0.00020 0.00000 0.00149 0.00176 2.00614 A31 2.08150 0.00058 0.00000 0.01303 0.01294 2.09443 A32 2.09403 -0.00007 0.00000 0.00172 0.00085 2.09488 A33 1.39563 -0.00048 0.00000 -0.01706 -0.01715 1.37848 A34 1.28260 -0.00015 0.00000 0.03354 0.03349 1.31609 A35 1.54680 -0.00072 0.00000 0.01933 0.01916 1.56596 A36 2.03961 0.00010 0.00000 0.02804 0.02773 2.06734 A37 1.89181 -0.00067 0.00000 0.01212 0.01154 1.90335 A38 1.59204 -0.00007 0.00000 -0.00451 -0.00425 1.58779 A39 1.57489 0.00035 0.00000 0.01295 0.01321 1.58810 A40 2.10641 -0.00023 0.00000 -0.00878 -0.00849 2.09792 A41 2.09063 0.00055 0.00000 0.00453 0.00396 2.09458 A42 2.01243 -0.00016 0.00000 -0.00435 -0.00430 2.00813 D1 1.42747 -0.00053 0.00000 0.00166 0.00174 1.42921 D2 -2.17608 -0.00018 0.00000 0.03445 0.03447 -2.14161 D3 -0.38281 -0.00002 0.00000 0.00934 0.00929 -0.37353 D4 -0.10664 -0.00002 0.00000 0.00782 0.00797 -0.09867 D5 -3.01804 -0.00026 0.00000 0.00546 0.00581 -3.01222 D6 -1.59955 0.00024 0.00000 0.02084 0.02072 -1.57883 D7 -2.76273 -0.00027 0.00000 -0.02451 -0.02448 -2.78721 D8 0.60906 -0.00051 0.00000 -0.02686 -0.02664 0.58242 D9 2.02755 0.00000 0.00000 -0.01148 -0.01173 2.01582 D10 1.90765 -0.00016 0.00000 -0.00737 -0.00729 1.90036 D11 -1.00374 -0.00040 0.00000 -0.00973 -0.00945 -1.01319 D12 0.41474 0.00011 0.00000 0.00566 0.00546 0.42020 D13 -1.06121 0.00030 0.00000 -0.01052 -0.01039 -1.07160 D14 0.94345 0.00012 0.00000 -0.00806 -0.00827 0.93518 D15 3.10996 -0.00031 0.00000 -0.03243 -0.03202 3.07794 D16 0.92546 0.00018 0.00000 -0.00779 -0.00781 0.91766 D17 2.93012 0.00000 0.00000 -0.00533 -0.00569 2.92444 D18 -1.18655 -0.00044 0.00000 -0.02971 -0.02943 -1.21599 D19 3.02855 -0.00005 0.00000 -0.01114 -0.01091 3.01764 D20 -1.24998 -0.00022 0.00000 -0.00868 -0.00879 -1.25877 D21 0.91653 -0.00066 0.00000 -0.03306 -0.03254 0.88399 D22 0.88923 0.00009 0.00000 -0.01211 -0.01204 0.87719 D23 2.90503 0.00032 0.00000 0.00753 0.00734 2.91236 D24 -0.02629 0.00012 0.00000 0.02067 0.02060 -0.00568 D25 0.66497 0.00030 0.00000 0.03198 0.03191 0.69687 D26 0.96897 0.00059 0.00000 0.04714 0.04705 1.01601 D27 -0.00794 0.00004 0.00000 0.00518 0.00519 -0.00275 D28 -2.93925 -0.00016 0.00000 0.01831 0.01845 -2.92080 D29 -2.24800 0.00003 0.00000 0.02962 0.02976 -2.21824 D30 -1.94399 0.00032 0.00000 0.04479 0.04490 -1.89910 D31 1.88905 -0.00010 0.00000 -0.00822 -0.00805 1.88100 D32 -1.04226 -0.00030 0.00000 0.00492 0.00522 -1.03704 D33 -0.35101 -0.00011 0.00000 0.01623 0.01652 -0.33449 D34 -0.04700 0.00017 0.00000 0.03140 0.03166 -0.01535 D35 -0.99960 -0.00022 0.00000 -0.02954 -0.02998 -1.02958 D36 -3.04032 -0.00017 0.00000 -0.03714 -0.03723 -3.07755 D37 1.12272 0.00023 0.00000 -0.03428 -0.03435 1.08837 D38 -0.57077 0.00028 0.00000 -0.00621 -0.00630 -0.57707 D39 2.99410 0.00053 0.00000 0.01303 0.01292 3.00701 D40 2.78329 0.00009 0.00000 0.00643 0.00644 2.78973 D41 0.06497 0.00033 0.00000 0.02566 0.02565 0.09063 D42 -1.98583 -0.00016 0.00000 -0.02367 -0.02334 -2.00917 D43 1.57904 0.00009 0.00000 -0.00444 -0.00412 1.57492 D44 0.04346 -0.00003 0.00000 -0.02909 -0.02883 0.01463 D45 -2.10350 -0.00027 0.00000 -0.05414 -0.05461 -2.15811 D46 -2.11505 0.00013 0.00000 -0.02579 -0.02544 -2.14049 D47 2.02117 -0.00011 0.00000 -0.05084 -0.05122 1.96995 D48 1.30044 0.00023 0.00000 -0.04450 -0.04468 1.25576 D49 -2.83552 -0.00021 0.00000 -0.05291 -0.05286 -2.88838 D50 -0.82288 -0.00036 0.00000 -0.05699 -0.05691 -0.87979 D51 -3.00320 0.00059 0.00000 -0.03639 -0.03642 -3.03962 D52 -0.85597 0.00016 0.00000 -0.04481 -0.04460 -0.90057 D53 1.15666 0.00000 0.00000 -0.04889 -0.04865 1.10802 D54 -0.38496 0.00004 0.00000 0.00835 0.00819 -0.37678 D55 -2.03417 0.00006 0.00000 0.04721 0.04699 -1.98718 D56 1.57962 -0.00057 0.00000 0.01234 0.01222 1.59184 D57 0.46250 -0.00030 0.00000 0.00412 0.00439 0.46689 D58 2.05411 0.00002 0.00000 0.01010 0.01034 2.06444 D59 -1.56334 0.00084 0.00000 0.04854 0.04864 -1.51470 D60 -0.40261 0.00055 0.00000 0.02394 0.02373 -0.37888 D61 -0.06744 0.00012 0.00000 0.04539 0.04530 -0.02214 D62 -1.86352 0.00078 0.00000 0.04694 0.04688 -1.81663 D63 1.69990 0.00037 0.00000 0.07134 0.07122 1.77112 D64 -2.16158 0.00033 0.00000 -0.00518 -0.00516 -2.16673 D65 -1.82641 -0.00009 0.00000 0.01627 0.01642 -1.80999 D66 2.66070 0.00056 0.00000 0.01782 0.01800 2.67870 D67 -0.05907 0.00016 0.00000 0.04223 0.04233 -0.01673 D68 1.47669 -0.00030 0.00000 -0.04203 -0.04218 1.43451 D69 1.81186 -0.00073 0.00000 -0.02058 -0.02060 1.79125 D70 0.01578 -0.00007 0.00000 -0.01903 -0.01902 -0.00324 D71 -2.70399 -0.00048 0.00000 0.00538 0.00531 -2.69867 Item Value Threshold Converged? Maximum Force 0.006660 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.105885 0.001800 NO RMS Displacement 0.023457 0.001200 NO Predicted change in Energy=-4.089838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663728 1.232119 0.050316 2 1 0 -3.362065 0.406344 -0.056225 3 1 0 -1.624525 0.933494 0.130907 4 6 0 -3.094874 2.445021 0.572477 5 1 0 -4.154714 2.577731 0.781700 6 6 0 -2.269408 3.585868 0.587241 7 1 0 -2.730503 4.547522 0.804667 8 6 0 -0.974311 3.563431 0.086925 9 1 0 -0.366865 2.668444 0.160157 10 1 0 -0.407939 4.486510 -0.002200 11 6 0 -2.134297 1.784539 -2.071644 12 1 0 -1.718579 0.794812 -2.238370 13 1 0 -3.179008 1.892769 -2.340111 14 6 0 -1.298217 2.898488 -2.061560 15 1 0 -1.687856 3.874994 -2.324519 16 1 0 -0.228363 2.776169 -2.204874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086706 0.000000 3 H 1.084258 1.825363 0.000000 4 C 1.389126 2.150084 2.154443 0.000000 5 H 2.137436 2.458726 3.086892 1.088415 0.000000 6 C 2.446204 3.423058 2.767527 1.408242 2.146750 7 H 3.400794 4.276606 3.839054 2.146436 2.430839 8 C 2.879321 3.960942 2.709480 2.446097 3.401364 9 H 2.711213 3.759673 2.143039 2.768025 3.839576 10 H 3.960101 5.037612 3.757888 3.423091 4.277412 11 C 2.255699 2.732901 2.415652 2.889692 3.585082 12 H 2.514483 2.759295 2.375195 3.538112 4.270173 13 H 2.533005 2.731137 3.072875 2.965676 3.341689 14 C 3.016857 3.806786 2.962194 3.220522 4.043092 15 H 3.684692 4.469862 3.832173 3.523792 4.173353 16 H 3.660734 4.478041 3.286426 4.005025 4.937128 6 7 8 9 10 6 C 0.000000 7 H 1.088421 0.000000 8 C 1.388559 2.137241 0.000000 9 H 2.154934 3.087574 1.084139 0.000000 10 H 2.150270 2.459484 1.086644 1.825763 0.000000 11 C 3.214454 4.032704 3.028109 2.980945 3.816222 12 H 4.009674 4.936283 3.691366 3.330248 4.510749 13 H 3.501907 4.139867 3.679987 3.842025 4.457818 14 C 2.903765 3.603611 2.272236 2.419992 2.748704 15 H 2.983311 3.366187 2.534025 3.061763 2.721269 16 H 3.552096 4.296014 2.535462 2.371531 2.794510 11 12 13 14 15 11 C 0.000000 12 H 1.086359 0.000000 13 H 1.084071 1.829948 0.000000 14 C 1.392844 2.152537 2.150915 0.000000 15 H 2.152500 3.081539 2.480522 1.083757 0.000000 16 H 2.152595 2.479444 3.083016 1.086319 1.830806 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 0.420296 1.440111 0.495214 2 1 0 0.350362 2.519245 0.387933 3 1 0 0.101610 1.063504 1.460731 4 6 0 1.314858 0.719726 -0.286115 5 1 0 1.869035 1.241969 -1.063802 6 6 0 1.332886 -0.688386 -0.292565 7 1 0 1.898159 -1.188661 -1.076689 8 6 0 0.462266 -1.438891 0.486447 9 1 0 0.134565 -1.079274 1.455283 10 1 0 0.415371 -2.517903 0.366750 11 6 0 -1.574172 0.682244 -0.236848 12 1 0 -2.084992 1.232025 0.548633 13 1 0 -1.470697 1.215426 -1.175048 14 6 0 -1.569950 -0.710519 -0.222515 15 1 0 -1.466409 -1.264944 -1.147946 16 1 0 -2.064108 -1.247100 0.582455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3265858 3.4662003 2.2551158 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8067624032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.001374 -0.000272 0.016211 Ang= 1.86 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494538516 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0062 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 -0.000097904 0.000065229 0.000210031 2 1 0.000008074 -0.000009669 -0.000065540 3 1 -0.000006807 0.000006154 -0.000007419 4 6 0.000020629 0.000031448 -0.000060709 5 1 -0.000002217 0.000025472 -0.000080310 6 6 0.000100146 -0.000193791 -0.000115008 7 1 0.000033179 0.000018003 -0.000021486 8 6 0.000008914 0.000088700 -0.000110426 9 1 -0.000075110 -0.000029385 0.000036279 10 1 0.000028000 -0.000019207 0.000015029 11 6 0.000218048 -0.000033851 -0.000212368 12 1 0.000030130 0.000002927 0.000025447 13 1 -0.000097450 0.000001665 0.000129195 14 6 -0.000039298 -0.000172432 0.000211684 15 1 -0.000128519 0.000132028 0.000102408 16 1 0.000000187 0.000086709 -0.000056807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218048 RMS 0.000093497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127887 RMS 0.000028358 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02338 0.00130 0.00469 0.00550 0.00978 Eigenvalues --- 0.01144 0.01260 0.01341 0.01545 0.01687 Eigenvalues --- 0.01908 0.02040 0.02244 0.02612 0.02856 Eigenvalues --- 0.03120 0.03516 0.04221 0.04498 0.04820 Eigenvalues --- 0.05154 0.05602 0.06029 0.06388 0.07192 Eigenvalues --- 0.09167 0.10113 0.12037 0.25790 0.29771 Eigenvalues --- 0.31414 0.32741 0.34152 0.34253 0.36054 Eigenvalues --- 0.37226 0.37572 0.37696 0.39406 0.45494 Eigenvalues --- 0.47848 0.53068 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D8 D38 1 0.54298 0.42972 0.21998 -0.17420 0.17085 D9 D42 D66 D71 D2 1 -0.15808 0.15362 0.15223 -0.14512 0.13929 RFO step: Lambda0=1.058496287D-09 Lambda=-2.60327911D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00978656 RMS(Int)= 0.00007560 Iteration 2 RMS(Cart)= 0.00006906 RMS(Int)= 0.00003532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05358 0.00001 0.00000 -0.00018 -0.00018 2.05340 R2 2.04895 0.00000 0.00000 -0.00046 -0.00047 2.04848 R3 2.62507 -0.00007 0.00000 -0.00098 -0.00095 2.62412 R4 4.26265 0.00003 0.00000 0.02311 0.02307 4.28572 R5 4.48847 0.00003 0.00000 0.01381 0.01387 4.50234 R6 2.05681 -0.00001 0.00000 -0.00006 -0.00006 2.05675 R7 2.66119 -0.00006 0.00000 0.00256 0.00254 2.66374 R8 5.60432 -0.00005 0.00000 0.00295 0.00292 5.60724 R9 2.05682 0.00000 0.00000 -0.00002 -0.00002 2.05680 R10 2.62400 -0.00003 0.00000 0.00083 0.00084 2.62484 R11 5.48732 -0.00008 0.00000 -0.02401 -0.02406 5.46326 R12 5.63764 -0.00009 0.00000 -0.03738 -0.03738 5.60027 R13 2.04873 -0.00002 0.00000 0.00021 0.00021 2.04894 R14 2.05346 0.00000 0.00000 0.00007 0.00007 2.05353 R15 4.29390 -0.00004 0.00000 -0.02522 -0.02521 4.26869 R16 2.05292 -0.00001 0.00000 0.00005 0.00004 2.05296 R17 2.04860 0.00007 0.00000 -0.00028 -0.00023 2.04837 R18 2.63209 -0.00006 0.00000 -0.00077 -0.00076 2.63133 R19 2.04800 0.00013 0.00000 0.00022 0.00026 2.04827 R20 2.05284 0.00000 0.00000 0.00003 0.00003 2.05288 A1 1.99755 -0.00001 0.00000 0.00162 0.00161 1.99916 A2 2.09542 0.00003 0.00000 0.00103 0.00100 2.09643 A3 1.81800 -0.00003 0.00000 0.00110 0.00111 1.81911 A4 2.10600 -0.00001 0.00000 0.00002 0.00005 2.10605 A5 1.48310 -0.00001 0.00000 -0.00280 -0.00282 1.48028 A6 1.78505 0.00000 0.00000 -0.00434 -0.00436 1.78069 A7 1.47463 0.00001 0.00000 0.00923 0.00920 1.48384 A8 2.07253 0.00000 0.00000 0.00033 0.00032 2.07284 A9 2.12864 0.00000 0.00000 -0.00028 -0.00027 2.12837 A10 1.02049 0.00001 0.00000 -0.00089 -0.00090 1.01959 A11 2.06007 0.00000 0.00000 0.00008 0.00007 2.06014 A12 1.75572 -0.00002 0.00000 0.00092 0.00096 1.75667 A13 1.74953 0.00000 0.00000 0.00047 0.00041 1.74993 A14 2.05957 -0.00001 0.00000 0.00011 0.00012 2.05969 A15 2.12922 0.00004 0.00000 -0.00066 -0.00067 2.12854 A16 1.56551 0.00001 0.00000 0.00429 0.00426 1.56977 A17 1.75437 0.00001 0.00000 -0.00022 -0.00032 1.75405 A18 2.07302 -0.00003 0.00000 0.00004 0.00004 2.07306 A19 2.13301 -0.00001 0.00000 -0.00671 -0.00671 2.12630 A20 1.76392 -0.00004 0.00000 -0.00877 -0.00873 1.75519 A21 1.00993 0.00002 0.00000 0.00674 0.00676 1.01669 A22 2.10783 -0.00004 0.00000 -0.00168 -0.00170 2.10614 A23 2.09666 0.00002 0.00000 -0.00038 -0.00037 2.09628 A24 1.99849 0.00002 0.00000 -0.00082 -0.00083 1.99765 A25 1.47280 0.00000 0.00000 0.00950 0.00954 1.48234 A26 1.81866 0.00002 0.00000 -0.00116 -0.00117 1.81750 A27 1.58187 0.00002 0.00000 0.00501 0.00503 1.58690 A28 1.60203 -0.00003 0.00000 -0.01120 -0.01119 1.59084 A29 1.90704 -0.00001 0.00000 -0.00277 -0.00284 1.90419 A30 2.00614 0.00002 0.00000 0.00255 0.00254 2.00869 A31 2.09443 0.00000 0.00000 0.00101 0.00100 2.09543 A32 2.09488 -0.00001 0.00000 0.00055 0.00054 2.09542 A33 1.37848 -0.00001 0.00000 0.00140 0.00133 1.37981 A34 1.31609 0.00001 0.00000 0.00411 0.00409 1.32018 A35 1.56596 0.00001 0.00000 0.00910 0.00906 1.57502 A36 2.06734 0.00000 0.00000 0.00376 0.00371 2.07105 A37 1.90335 0.00002 0.00000 0.00363 0.00349 1.90684 A38 1.58779 -0.00002 0.00000 0.00389 0.00394 1.59173 A39 1.58810 0.00000 0.00000 -0.00084 -0.00078 1.58732 A40 2.09792 -0.00001 0.00000 -0.00246 -0.00243 2.09549 A41 2.09458 0.00001 0.00000 0.00034 0.00031 2.09489 A42 2.00813 0.00000 0.00000 -0.00081 -0.00082 2.00731 D1 1.42921 -0.00003 0.00000 0.00615 0.00617 1.43537 D2 -2.14161 0.00001 0.00000 0.01285 0.01291 -2.12871 D3 -0.37353 0.00001 0.00000 0.00617 0.00618 -0.36735 D4 -0.09867 0.00001 0.00000 0.00380 0.00381 -0.09486 D5 -3.01222 0.00002 0.00000 0.00314 0.00320 -3.00902 D6 -1.57883 0.00003 0.00000 0.00335 0.00331 -1.57552 D7 -2.78721 -0.00002 0.00000 -0.00340 -0.00343 -2.79064 D8 0.58242 -0.00001 0.00000 -0.00405 -0.00404 0.57838 D9 2.01582 0.00000 0.00000 -0.00385 -0.00393 2.01188 D10 1.90036 0.00000 0.00000 0.00250 0.00251 1.90287 D11 -1.01319 0.00000 0.00000 0.00185 0.00190 -1.01129 D12 0.42020 0.00002 0.00000 0.00206 0.00201 0.42221 D13 -1.07160 0.00000 0.00000 -0.01637 -0.01636 -1.08796 D14 0.93518 0.00002 0.00000 -0.01392 -0.01395 0.92124 D15 3.07794 -0.00001 0.00000 -0.01893 -0.01889 3.05906 D16 0.91766 -0.00001 0.00000 -0.01535 -0.01535 0.90230 D17 2.92444 0.00001 0.00000 -0.01290 -0.01294 2.91150 D18 -1.21599 -0.00002 0.00000 -0.01790 -0.01788 -1.23387 D19 3.01764 -0.00002 0.00000 -0.01600 -0.01596 3.00168 D20 -1.25877 -0.00001 0.00000 -0.01355 -0.01354 -1.27231 D21 0.88399 -0.00003 0.00000 -0.01855 -0.01848 0.86551 D22 0.87719 -0.00001 0.00000 -0.01307 -0.01311 0.86407 D23 2.91236 0.00001 0.00000 0.00437 0.00432 2.91668 D24 -0.00568 0.00002 0.00000 0.00693 0.00692 0.00123 D25 0.69687 0.00002 0.00000 0.00953 0.00949 0.70637 D26 1.01601 0.00005 0.00000 0.01492 0.01488 1.03089 D27 -0.00275 0.00001 0.00000 0.00369 0.00368 0.00093 D28 -2.92080 0.00003 0.00000 0.00625 0.00628 -2.91452 D29 -2.21824 0.00002 0.00000 0.00884 0.00886 -2.20938 D30 -1.89910 0.00005 0.00000 0.01424 0.01424 -1.88486 D31 1.88100 -0.00001 0.00000 0.00509 0.00509 1.88610 D32 -1.03704 0.00001 0.00000 0.00766 0.00769 -1.02935 D33 -0.33449 0.00000 0.00000 0.01025 0.01027 -0.32422 D34 -0.01535 0.00003 0.00000 0.01565 0.01565 0.00031 D35 -1.02958 -0.00001 0.00000 -0.01669 -0.01673 -1.04631 D36 -3.07755 -0.00003 0.00000 -0.01663 -0.01663 -3.09418 D37 1.08837 -0.00002 0.00000 -0.01717 -0.01715 1.07123 D38 -0.57707 -0.00001 0.00000 -0.00336 -0.00340 -0.58047 D39 3.00701 0.00000 0.00000 0.00437 0.00432 3.01133 D40 2.78973 0.00000 0.00000 -0.00078 -0.00079 2.78894 D41 0.09063 0.00001 0.00000 0.00694 0.00693 0.09755 D42 -2.00917 -0.00002 0.00000 -0.00836 -0.00828 -2.01745 D43 1.57492 0.00000 0.00000 -0.00064 -0.00057 1.57435 D44 0.01463 -0.00002 0.00000 -0.01413 -0.01414 0.00049 D45 -2.15811 -0.00004 0.00000 -0.02186 -0.02191 -2.18002 D46 -2.14049 -0.00001 0.00000 -0.01474 -0.01473 -2.15522 D47 1.96995 -0.00003 0.00000 -0.02248 -0.02249 1.94746 D48 1.25576 -0.00003 0.00000 -0.02274 -0.02277 1.23299 D49 -2.88838 -0.00004 0.00000 -0.02290 -0.02288 -2.91126 D50 -0.87979 -0.00005 0.00000 -0.02363 -0.02361 -0.90340 D51 -3.03962 -0.00001 0.00000 -0.02138 -0.02140 -3.06102 D52 -0.90057 -0.00002 0.00000 -0.02154 -0.02152 -0.92209 D53 1.10802 -0.00003 0.00000 -0.02226 -0.02225 1.08577 D54 -0.37678 0.00000 0.00000 0.00616 0.00618 -0.37060 D55 -1.98718 0.00003 0.00000 0.01611 0.01611 -1.97107 D56 1.59184 0.00000 0.00000 0.00630 0.00625 1.59809 D57 0.46689 -0.00001 0.00000 0.00168 0.00165 0.46854 D58 2.06444 -0.00001 0.00000 0.00210 0.00207 2.06651 D59 -1.51470 0.00003 0.00000 0.01203 0.01204 -1.50265 D60 -0.37888 0.00003 0.00000 0.01342 0.01343 -0.36545 D61 -0.02214 0.00003 0.00000 0.02282 0.02282 0.00068 D62 -1.81663 0.00004 0.00000 0.01668 0.01670 -1.79993 D63 1.77112 0.00005 0.00000 0.02436 0.02434 1.79546 D64 -2.16673 0.00001 0.00000 0.00851 0.00855 -2.15818 D65 -1.80999 0.00001 0.00000 0.01790 0.01794 -1.79205 D66 2.67870 0.00003 0.00000 0.01177 0.01182 2.69053 D67 -0.01673 0.00003 0.00000 0.01945 0.01946 0.00273 D68 1.43451 -0.00003 0.00000 -0.00230 -0.00230 1.43222 D69 1.79125 -0.00003 0.00000 0.00710 0.00710 1.79835 D70 -0.00324 -0.00001 0.00000 0.00096 0.00098 -0.00226 D71 -2.69867 -0.00001 0.00000 0.00864 0.00861 -2.69006 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.048058 0.001800 NO RMS Displacement 0.009781 0.001200 NO Predicted change in Energy=-1.314448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.670157 1.230214 0.057068 2 1 0 -3.371795 0.407628 -0.051470 3 1 0 -1.632235 0.928736 0.140180 4 6 0 -3.097532 2.447308 0.571172 5 1 0 -4.157423 2.586218 0.775912 6 6 0 -2.265623 3.585163 0.583574 7 1 0 -2.721951 4.549696 0.798241 8 6 0 -0.971078 3.554907 0.081005 9 1 0 -0.368701 2.656681 0.158019 10 1 0 -0.398590 4.474425 -0.006305 11 6 0 -2.124949 1.782643 -2.073885 12 1 0 -1.695839 0.798177 -2.237925 13 1 0 -3.171384 1.878072 -2.340000 14 6 0 -1.304146 2.907319 -2.057289 15 1 0 -1.709910 3.879465 -2.312474 16 1 0 -0.233939 2.801600 -2.210936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086611 0.000000 3 H 1.084011 1.826021 0.000000 4 C 1.388622 2.150162 2.153813 0.000000 5 H 2.137158 2.459273 3.086742 1.088386 0.000000 6 C 2.446762 3.423978 2.766656 1.409588 2.147974 7 H 3.401615 4.277971 3.838213 2.147709 2.432350 8 C 2.879521 3.960600 2.708764 2.447211 3.402065 9 H 2.709557 3.757752 2.140708 2.767860 3.839423 10 H 3.960927 5.037939 3.757026 3.424466 4.278553 11 C 2.267904 2.745078 2.423636 2.895518 3.591382 12 H 2.530404 2.782434 2.382536 3.546181 4.282487 13 H 2.533157 2.727588 3.069449 2.967222 3.344047 14 C 3.024760 3.814044 2.975114 3.215066 4.033773 15 H 3.681757 4.464039 3.837753 3.505992 4.147401 16 H 3.680795 4.498948 3.315207 4.008218 4.935724 6 7 8 9 10 6 C 0.000000 7 H 1.088412 0.000000 8 C 1.389006 2.137660 0.000000 9 H 2.154412 3.087261 1.084251 0.000000 10 H 2.150478 2.459872 1.086683 1.825401 0.000000 11 C 3.214181 4.032630 3.019253 2.971489 3.808004 12 H 4.006595 4.934076 3.674544 3.309967 4.491969 13 H 3.504547 4.145856 3.676192 3.834236 4.458203 14 C 2.891032 3.586311 2.258895 2.417740 2.735395 15 H 2.963533 3.339160 2.525857 3.065514 2.718815 16 H 3.542739 4.277989 2.522665 2.377206 2.772337 11 12 13 14 15 11 C 0.000000 12 H 1.086378 0.000000 13 H 1.083951 1.831345 0.000000 14 C 1.392440 2.152796 2.150780 0.000000 15 H 2.150777 3.082221 2.478354 1.083896 0.000000 16 H 2.152434 2.480239 3.081906 1.086337 1.830463 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 0.456251 1.437406 0.492283 2 1 0 0.407034 2.516955 0.378816 3 1 0 0.132617 1.071126 1.459846 4 6 0 1.328904 0.693557 -0.290940 5 1 0 1.890157 1.199226 -1.074442 6 6 0 1.314873 -0.715962 -0.290288 7 1 0 1.866824 -1.233011 -1.073009 8 6 0 0.426474 -1.441960 0.492661 9 1 0 0.110329 -1.069466 1.460596 10 1 0 0.357698 -2.520741 0.381385 11 6 0 -1.565946 0.708208 -0.230475 12 1 0 -2.066696 1.256464 0.562546 13 1 0 -1.452347 1.249566 -1.162665 14 6 0 -1.575340 -0.684199 -0.229243 15 1 0 -1.471184 -1.228715 -1.160632 16 1 0 -2.085731 -1.223702 0.563578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3226363 3.4714168 2.2579117 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8412030315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.000882 -0.000084 0.009708 Ang= 1.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494546031 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0062 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 -0.000193349 0.000229678 0.000080774 2 1 0.000032035 -0.000047259 -0.000042731 3 1 0.000125549 -0.000085582 -0.000177618 4 6 0.000770263 0.000832048 -0.000085718 5 1 0.000004064 0.000059241 0.000014849 6 6 -0.000526880 -0.000860852 0.000057694 7 1 0.000003700 -0.000007731 -0.000026879 8 6 -0.000208654 -0.000012677 0.000284914 9 1 -0.000012031 -0.000006398 -0.000040530 10 1 -0.000024269 0.000012186 -0.000034111 11 6 -0.000040533 -0.000193887 0.000055801 12 1 -0.000087946 0.000015486 0.000035080 13 1 -0.000045464 -0.000138084 0.000023618 14 6 0.000182331 0.000097913 -0.000069650 15 1 -0.000000326 0.000086340 -0.000076153 16 1 0.000021511 0.000019579 0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860852 RMS 0.000238900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036546 RMS 0.000104239 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02340 0.00085 0.00228 0.00530 0.00990 Eigenvalues --- 0.01151 0.01209 0.01375 0.01568 0.01634 Eigenvalues --- 0.01914 0.02009 0.02191 0.02639 0.02855 Eigenvalues --- 0.03093 0.03568 0.04220 0.04496 0.04819 Eigenvalues --- 0.05182 0.05630 0.06032 0.06394 0.07178 Eigenvalues --- 0.09186 0.10111 0.12140 0.26417 0.29818 Eigenvalues --- 0.31433 0.32779 0.34154 0.34256 0.36081 Eigenvalues --- 0.37227 0.37572 0.37696 0.39405 0.45584 Eigenvalues --- 0.47946 0.53144 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D8 D38 1 0.54056 0.43160 0.21948 -0.17782 0.16881 D9 D42 D66 D71 D2 1 -0.16310 0.15028 0.14947 -0.14644 0.13955 RFO step: Lambda0=7.493726955D-08 Lambda=-1.73640810D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00566641 RMS(Int)= 0.00003217 Iteration 2 RMS(Cart)= 0.00002905 RMS(Int)= 0.00001650 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05340 0.00002 0.00000 0.00027 0.00027 2.05366 R2 2.04848 0.00011 0.00000 0.00119 0.00119 2.04968 R3 2.62412 -0.00003 0.00000 0.00107 0.00107 2.62519 R4 4.28572 -0.00011 0.00000 -0.02240 -0.02240 4.26332 R5 4.50234 -0.00008 0.00000 0.00287 0.00286 4.50520 R6 2.05675 0.00001 0.00000 0.00011 0.00011 2.05686 R7 2.66374 -0.00104 0.00000 -0.00849 -0.00848 2.65526 R8 5.60724 0.00003 0.00000 -0.01188 -0.01185 5.59539 R9 2.05680 -0.00001 0.00000 0.00006 0.00006 2.05686 R10 2.62484 -0.00022 0.00000 -0.00198 -0.00196 2.62288 R11 5.46326 0.00003 0.00000 0.00613 0.00611 5.46937 R12 5.60027 0.00010 0.00000 -0.01538 -0.01540 5.58487 R13 2.04894 0.00000 0.00000 -0.00017 -0.00017 2.04877 R14 2.05353 0.00000 0.00000 -0.00007 -0.00007 2.05346 R15 4.26869 0.00005 0.00000 0.02158 0.02158 4.29027 R16 2.05296 -0.00005 0.00000 -0.00031 -0.00030 2.05266 R17 2.04837 -0.00001 0.00000 -0.00006 -0.00007 2.04830 R18 2.63133 0.00016 0.00000 0.00157 0.00156 2.63289 R19 2.04827 0.00005 0.00000 0.00035 0.00037 2.04863 R20 2.05288 0.00002 0.00000 -0.00018 -0.00018 2.05270 A1 1.99916 -0.00005 0.00000 -0.00276 -0.00276 1.99639 A2 2.09643 0.00005 0.00000 -0.00159 -0.00158 2.09484 A3 1.81911 -0.00005 0.00000 -0.00252 -0.00252 1.81659 A4 2.10605 0.00001 0.00000 0.00237 0.00236 2.10841 A5 1.48028 -0.00003 0.00000 0.00365 0.00363 1.48391 A6 1.78069 0.00003 0.00000 0.00370 0.00370 1.78439 A7 1.48384 0.00000 0.00000 -0.00132 -0.00134 1.48250 A8 2.07284 -0.00001 0.00000 -0.00160 -0.00162 2.07123 A9 2.12837 0.00011 0.00000 0.00157 0.00157 2.12995 A10 1.01959 -0.00004 0.00000 -0.00659 -0.00659 1.01300 A11 2.06014 -0.00009 0.00000 -0.00041 -0.00040 2.05974 A12 1.75667 -0.00002 0.00000 -0.00521 -0.00521 1.75147 A13 1.74993 0.00014 0.00000 0.00966 0.00966 1.75960 A14 2.05969 -0.00003 0.00000 0.00098 0.00100 2.06068 A15 2.12854 0.00004 0.00000 0.00020 0.00017 2.12872 A16 1.56977 0.00008 0.00000 -0.00457 -0.00459 1.56518 A17 1.75405 0.00008 0.00000 -0.00681 -0.00684 1.74721 A18 2.07306 0.00000 0.00000 -0.00060 -0.00060 2.07247 A19 2.12630 -0.00002 0.00000 0.00127 0.00127 2.12757 A20 1.75519 -0.00003 0.00000 0.00076 0.00078 1.75597 A21 1.01669 0.00000 0.00000 0.00845 0.00846 1.02515 A22 2.10614 0.00000 0.00000 0.00198 0.00192 2.10806 A23 2.09628 -0.00001 0.00000 0.00327 0.00326 2.09954 A24 1.99765 0.00001 0.00000 0.00023 0.00021 1.99786 A25 1.48234 -0.00002 0.00000 -0.00780 -0.00778 1.47456 A26 1.81750 -0.00006 0.00000 0.00063 0.00064 1.81813 A27 1.58690 0.00004 0.00000 0.01133 0.01133 1.59823 A28 1.59084 0.00001 0.00000 -0.00411 -0.00410 1.58674 A29 1.90419 -0.00010 0.00000 0.00389 0.00388 1.90807 A30 2.00869 -0.00006 0.00000 -0.00439 -0.00439 2.00430 A31 2.09543 0.00007 0.00000 -0.00101 -0.00107 2.09436 A32 2.09542 0.00001 0.00000 0.00034 0.00032 2.09574 A33 1.37981 -0.00001 0.00000 -0.00765 -0.00765 1.37216 A34 1.32018 -0.00003 0.00000 -0.00029 -0.00030 1.31987 A35 1.57502 -0.00010 0.00000 -0.00211 -0.00213 1.57289 A36 2.07105 0.00002 0.00000 -0.00178 -0.00179 2.06927 A37 1.90684 -0.00014 0.00000 -0.00545 -0.00548 1.90135 A38 1.59173 0.00002 0.00000 -0.00600 -0.00599 1.58575 A39 1.58732 0.00007 0.00000 -0.00226 -0.00223 1.58509 A40 2.09549 -0.00001 0.00000 0.00004 -0.00001 2.09548 A41 2.09489 0.00005 0.00000 0.00459 0.00459 2.09948 A42 2.00731 -0.00001 0.00000 0.00139 0.00135 2.00866 D1 1.43537 -0.00006 0.00000 0.00116 0.00117 1.43654 D2 -2.12871 -0.00002 0.00000 -0.00415 -0.00414 -2.13284 D3 -0.36735 0.00001 0.00000 0.00234 0.00236 -0.36498 D4 -0.09486 -0.00002 0.00000 -0.00472 -0.00471 -0.09957 D5 -3.00902 -0.00005 0.00000 -0.00237 -0.00237 -3.01140 D6 -1.57552 0.00003 0.00000 0.00509 0.00511 -1.57041 D7 -2.79064 -0.00004 0.00000 0.00109 0.00109 -2.78954 D8 0.57838 -0.00008 0.00000 0.00344 0.00343 0.58182 D9 2.01188 0.00001 0.00000 0.01090 0.01091 2.02280 D10 1.90287 -0.00003 0.00000 -0.00597 -0.00597 1.89691 D11 -1.01129 -0.00007 0.00000 -0.00362 -0.00363 -1.01492 D12 0.42221 0.00002 0.00000 0.00384 0.00385 0.42606 D13 -1.08796 0.00004 0.00000 -0.00459 -0.00457 -1.09253 D14 0.92124 -0.00002 0.00000 -0.00876 -0.00876 0.91248 D15 3.05906 -0.00003 0.00000 -0.00919 -0.00921 3.04984 D16 0.90230 -0.00001 0.00000 -0.00662 -0.00660 0.89570 D17 2.91150 -0.00007 0.00000 -0.01079 -0.01079 2.90071 D18 -1.23387 -0.00008 0.00000 -0.01121 -0.01124 -1.24511 D19 3.00168 0.00000 0.00000 -0.00341 -0.00339 2.99829 D20 -1.27231 -0.00006 0.00000 -0.00758 -0.00757 -1.27988 D21 0.86551 -0.00007 0.00000 -0.00800 -0.00803 0.85749 D22 0.86407 -0.00002 0.00000 -0.01095 -0.01091 0.85316 D23 2.91668 0.00002 0.00000 0.00218 0.00218 2.91886 D24 0.00123 -0.00002 0.00000 -0.00069 -0.00068 0.00055 D25 0.70637 0.00001 0.00000 0.00329 0.00330 0.70967 D26 1.03089 0.00002 0.00000 0.00513 0.00512 1.03601 D27 0.00093 -0.00002 0.00000 0.00466 0.00466 0.00559 D28 -2.91452 -0.00006 0.00000 0.00180 0.00179 -2.91272 D29 -2.20938 -0.00003 0.00000 0.00577 0.00578 -2.20360 D30 -1.88486 -0.00002 0.00000 0.00761 0.00760 -1.87726 D31 1.88610 0.00001 0.00000 0.00429 0.00430 1.89040 D32 -1.02935 -0.00003 0.00000 0.00143 0.00144 -1.02791 D33 -0.32422 0.00000 0.00000 0.00541 0.00543 -0.31879 D34 0.00031 0.00000 0.00000 0.00725 0.00724 0.00755 D35 -1.04631 -0.00003 0.00000 -0.00456 -0.00453 -1.05084 D36 -3.09418 -0.00003 0.00000 -0.00647 -0.00650 -3.10067 D37 1.07123 0.00002 0.00000 -0.00752 -0.00754 1.06369 D38 -0.58047 0.00006 0.00000 0.01143 0.01144 -0.56903 D39 3.01133 0.00003 0.00000 -0.00268 -0.00268 3.00865 D40 2.78894 0.00002 0.00000 0.00834 0.00836 2.79730 D41 0.09755 0.00000 0.00000 -0.00576 -0.00576 0.09179 D42 -2.01745 -0.00002 0.00000 0.01491 0.01492 -2.00253 D43 1.57435 -0.00004 0.00000 0.00081 0.00080 1.57515 D44 0.00049 0.00000 0.00000 -0.00977 -0.00976 -0.00927 D45 -2.18002 0.00001 0.00000 -0.01319 -0.01317 -2.19318 D46 -2.15522 -0.00001 0.00000 -0.00811 -0.00811 -2.16333 D47 1.94746 0.00000 0.00000 -0.01153 -0.01152 1.93594 D48 1.23299 0.00004 0.00000 -0.00778 -0.00776 1.22523 D49 -2.91126 0.00000 0.00000 -0.01165 -0.01163 -2.92289 D50 -0.90340 -0.00001 0.00000 -0.01049 -0.01049 -0.91390 D51 -3.06102 0.00004 0.00000 -0.00937 -0.00937 -3.07038 D52 -0.92209 0.00000 0.00000 -0.01324 -0.01323 -0.93532 D53 1.08577 -0.00001 0.00000 -0.01208 -0.01210 1.07368 D54 -0.37060 -0.00002 0.00000 0.00135 0.00135 -0.36925 D55 -1.97107 -0.00005 0.00000 0.00071 0.00075 -1.97032 D56 1.59809 -0.00010 0.00000 0.01288 0.01288 1.61097 D57 0.46854 0.00000 0.00000 0.00210 0.00208 0.47062 D58 2.06651 0.00005 0.00000 0.01254 0.01253 2.07904 D59 -1.50265 0.00011 0.00000 0.00002 0.00002 -1.50263 D60 -0.36545 0.00003 0.00000 0.00669 0.00671 -0.35874 D61 0.00068 -0.00003 0.00000 0.00909 0.00910 0.00978 D62 -1.79993 0.00005 0.00000 0.02029 0.02030 -1.77963 D63 1.79546 -0.00001 0.00000 0.00484 0.00483 1.80029 D64 -2.15818 0.00001 0.00000 -0.00962 -0.00962 -2.16780 D65 -1.79205 -0.00004 0.00000 -0.00722 -0.00723 -1.79927 D66 2.69053 0.00003 0.00000 0.00397 0.00398 2.69450 D67 0.00273 -0.00002 0.00000 -0.01148 -0.01149 -0.00876 D68 1.43222 -0.00003 0.00000 0.00432 0.00432 1.43654 D69 1.79835 -0.00008 0.00000 0.00672 0.00671 1.80506 D70 -0.00226 0.00000 0.00000 0.01792 0.01791 0.01565 D71 -2.69006 -0.00006 0.00000 0.00247 0.00245 -2.68761 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.025841 0.001800 NO RMS Displacement 0.005667 0.001200 NO Predicted change in Energy=-8.681729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.668995 1.234611 0.052328 2 1 0 -3.373181 0.414141 -0.057133 3 1 0 -1.632707 0.926630 0.140107 4 6 0 -3.095222 2.452500 0.567037 5 1 0 -4.156116 2.592917 0.765782 6 6 0 -2.264781 3.585795 0.584857 7 1 0 -2.719559 4.550602 0.801718 8 6 0 -0.969045 3.555187 0.088288 9 1 0 -0.370033 2.654075 0.155999 10 1 0 -0.393485 4.472783 0.001420 11 6 0 -2.123401 1.776436 -2.068643 12 1 0 -1.690276 0.795090 -2.239617 13 1 0 -3.170658 1.864398 -2.333943 14 6 0 -1.307843 2.906034 -2.060698 15 1 0 -1.722757 3.877140 -2.305752 16 1 0 -0.237193 2.809917 -2.216862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086752 0.000000 3 H 1.084643 1.825048 0.000000 4 C 1.389190 2.149828 2.156269 0.000000 5 H 2.136712 2.457080 3.087972 1.088444 0.000000 6 C 2.444391 3.420540 2.769201 1.405101 2.143756 7 H 3.399992 4.274946 3.840852 2.144349 2.428481 8 C 2.876839 3.958180 2.711539 2.442489 3.397408 9 H 2.703860 3.752550 2.139781 2.763375 3.835362 10 H 3.958068 5.035335 3.759003 3.420650 4.274989 11 C 2.256051 2.732027 2.416925 2.889344 3.582252 12 H 2.530629 2.782180 2.384052 3.549393 4.283103 13 H 2.518449 2.707051 3.060331 2.960952 3.333191 14 C 3.018488 3.806498 2.977771 3.210203 4.024883 15 H 3.665907 4.446634 3.833516 3.488005 4.123686 16 H 3.680282 4.498733 3.324084 4.005767 4.929626 6 7 8 9 10 6 C 0.000000 7 H 1.088442 0.000000 8 C 1.387966 2.136384 0.000000 9 H 2.154552 3.087725 1.084160 0.000000 10 H 2.151486 2.461128 1.086645 1.825416 0.000000 11 C 3.214783 4.036133 3.024705 2.965397 3.814192 12 H 4.011950 4.940953 3.682044 3.307241 4.497704 13 H 3.507594 4.153499 3.684165 3.829739 4.468813 14 C 2.894264 3.590399 2.270313 2.420065 2.746468 15 H 2.955384 3.332197 2.530447 3.063653 2.728516 16 H 3.544394 4.278312 2.530761 2.381681 2.776748 11 12 13 14 15 11 C 0.000000 12 H 1.086219 0.000000 13 H 1.083913 1.828619 0.000000 14 C 1.393266 2.152755 2.151685 0.000000 15 H 2.151672 3.082931 2.479586 1.084090 0.000000 16 H 2.155883 2.484249 3.084304 1.086241 1.831329 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 0.417688 1.443335 0.491439 2 1 0 0.343328 2.521407 0.376281 3 1 0 0.105285 1.074072 1.462264 4 6 0 1.308880 0.720437 -0.291532 5 1 0 1.853778 1.239977 -1.077582 6 6 0 1.332779 -0.684460 -0.289678 7 1 0 1.899181 -1.188070 -1.070876 8 6 0 0.466288 -1.433092 0.494665 9 1 0 0.132300 -1.065535 1.458385 10 1 0 0.422311 -2.513301 0.385067 11 6 0 -1.579338 0.675740 -0.224420 12 1 0 -2.100607 1.205692 0.567603 13 1 0 -1.478563 1.227679 -1.151823 14 6 0 -1.560789 -0.717358 -0.235408 15 1 0 -1.430944 -1.251384 -1.169864 16 1 0 -2.059116 -1.278149 0.550150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3287128 3.4738254 2.2606975 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9515077002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.000692 0.000201 -0.011734 Ang= -1.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494525945 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0062 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 0.000149584 -0.000358891 -0.000075720 2 1 0.000019037 0.000020845 -0.000066197 3 1 -0.000206551 0.000234757 0.000102508 4 6 -0.001504701 -0.001932078 0.000030393 5 1 -0.000001978 -0.000087466 0.000146200 6 6 0.001052229 0.001841582 0.000289062 7 1 0.000021767 0.000016442 -0.000031051 8 6 0.000767973 -0.000084949 -0.000693556 9 1 -0.000011133 0.000060196 0.000200901 10 1 -0.000137548 0.000063345 0.000118936 11 6 0.000100694 0.000379023 -0.000417755 12 1 0.000197622 -0.000198205 0.000342094 13 1 -0.000036533 0.000226259 -0.000155632 14 6 -0.000528454 0.000128732 0.000586149 15 1 0.000191732 -0.000107480 -0.000274664 16 1 -0.000073740 -0.000202111 -0.000101668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001932078 RMS 0.000529557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002290114 RMS 0.000227656 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02378 -0.00005 0.00284 0.00540 0.01012 Eigenvalues --- 0.01157 0.01174 0.01383 0.01611 0.01643 Eigenvalues --- 0.01921 0.02033 0.02189 0.02638 0.02883 Eigenvalues --- 0.03088 0.03584 0.04230 0.04557 0.04811 Eigenvalues --- 0.05200 0.05668 0.06043 0.06406 0.07187 Eigenvalues --- 0.09178 0.10107 0.12204 0.27228 0.29846 Eigenvalues --- 0.31467 0.32843 0.34155 0.34261 0.36053 Eigenvalues --- 0.37229 0.37572 0.37697 0.39406 0.45620 Eigenvalues --- 0.48028 0.53209 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D38 D8 1 0.55876 0.41116 0.22579 0.17698 -0.17050 D42 D66 D9 D71 D2 1 0.16290 0.15229 -0.15133 -0.14247 0.13159 RFO step: Lambda0=4.046431599D-07 Lambda=-9.47114810D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.07518816 RMS(Int)= 0.00470548 Iteration 2 RMS(Cart)= 0.00465709 RMS(Int)= 0.00220019 Iteration 3 RMS(Cart)= 0.00000929 RMS(Int)= 0.00220017 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00220017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05366 -0.00002 0.00000 -0.00018 -0.00018 2.05348 R2 2.04968 -0.00020 0.00000 0.00267 0.00278 2.05246 R3 2.62519 0.00000 0.00000 -0.00287 -0.00020 2.62499 R4 4.26332 0.00015 0.00000 0.10070 0.09624 4.35955 R5 4.50520 -0.00004 0.00000 -0.04053 -0.03704 4.46816 R6 2.05686 0.00002 0.00000 0.00066 0.00066 2.05752 R7 2.65526 0.00229 0.00000 -0.02997 -0.02901 2.62625 R8 5.59539 0.00000 0.00000 -0.01584 -0.01724 5.57815 R9 2.05686 0.00000 0.00000 0.00036 0.00036 2.05722 R10 2.62288 0.00048 0.00000 -0.00149 0.00025 2.62313 R11 5.46937 -0.00008 0.00000 0.02841 0.02452 5.49389 R12 5.58487 0.00002 0.00000 0.15660 0.15812 5.74299 R13 2.04877 -0.00004 0.00000 0.00149 0.00149 2.05025 R14 2.05346 -0.00003 0.00000 0.00046 0.00046 2.05392 R15 4.29027 -0.00001 0.00000 -0.05911 -0.05895 4.23132 R16 2.05266 0.00020 0.00000 -0.00473 -0.00371 2.04895 R17 2.04830 0.00013 0.00000 0.00104 0.00306 2.05136 R18 2.63289 -0.00015 0.00000 0.00354 0.00295 2.63584 R19 2.04863 -0.00006 0.00000 0.00165 0.00390 2.05253 R20 2.05270 -0.00004 0.00000 0.00185 0.00185 2.05455 A1 1.99639 0.00007 0.00000 0.00181 0.00158 1.99797 A2 2.09484 0.00000 0.00000 0.00360 0.00436 2.09921 A3 1.81659 0.00004 0.00000 0.03375 0.03369 1.85028 A4 2.10841 -0.00007 0.00000 0.01412 0.01335 2.12176 A5 1.48391 0.00002 0.00000 -0.05177 -0.05223 1.43168 A6 1.78439 -0.00004 0.00000 -0.02729 -0.02884 1.75555 A7 1.48250 0.00005 0.00000 0.00277 0.00029 1.48278 A8 2.07123 0.00006 0.00000 -0.00652 -0.00653 2.06470 A9 2.12995 -0.00021 0.00000 0.01222 0.00988 2.13982 A10 1.01300 0.00007 0.00000 0.06611 0.06628 1.07928 A11 2.05974 0.00014 0.00000 -0.00225 -0.00042 2.05932 A12 1.75147 0.00008 0.00000 0.01602 0.01844 1.76990 A13 1.75960 -0.00026 0.00000 -0.06351 -0.06792 1.69168 A14 2.06068 0.00008 0.00000 -0.00197 0.00044 2.06113 A15 2.12872 -0.00004 0.00000 -0.00122 -0.00363 2.12509 A16 1.56518 -0.00017 0.00000 0.02490 0.02187 1.58705 A17 1.74721 -0.00016 0.00000 0.06959 0.06376 1.81097 A18 2.07247 -0.00006 0.00000 -0.00031 -0.00066 2.07181 A19 2.12757 0.00003 0.00000 -0.01080 -0.01146 2.11611 A20 1.75597 0.00004 0.00000 -0.00635 -0.00362 1.75236 A21 1.02515 0.00001 0.00000 -0.08082 -0.07952 0.94564 A22 2.10806 -0.00008 0.00000 -0.00422 -0.00594 2.10212 A23 2.09954 -0.00001 0.00000 0.00182 0.00324 2.10278 A24 1.99786 0.00005 0.00000 -0.00713 -0.00698 1.99088 A25 1.47456 0.00011 0.00000 0.02847 0.03011 1.50467 A26 1.81813 0.00020 0.00000 -0.04816 -0.04815 1.76999 A27 1.59823 -0.00013 0.00000 -0.06517 -0.06321 1.53502 A28 1.58674 -0.00001 0.00000 0.03705 0.03837 1.62511 A29 1.90807 0.00019 0.00000 -0.03299 -0.03792 1.87015 A30 2.00430 0.00012 0.00000 -0.00027 -0.00026 2.00404 A31 2.09436 -0.00013 0.00000 0.01767 0.01603 2.11039 A32 2.09574 -0.00001 0.00000 0.00973 0.00999 2.10573 A33 1.37216 0.00004 0.00000 0.01510 0.01043 1.38259 A34 1.31987 0.00002 0.00000 0.02312 0.02067 1.34054 A35 1.57289 0.00023 0.00000 -0.02292 -0.02625 1.54664 A36 2.06927 -0.00001 0.00000 0.01577 0.01327 2.08253 A37 1.90135 0.00032 0.00000 0.02810 0.02018 1.92153 A38 1.58575 0.00004 0.00000 -0.01117 -0.00842 1.57732 A39 1.58509 -0.00013 0.00000 0.03401 0.03717 1.62227 A40 2.09548 0.00008 0.00000 0.00066 0.00022 2.09569 A41 2.09948 -0.00018 0.00000 -0.01690 -0.01521 2.08427 A42 2.00866 0.00000 0.00000 -0.00569 -0.00727 2.00138 D1 1.43654 0.00000 0.00000 -0.02645 -0.02320 1.41334 D2 -2.13284 -0.00001 0.00000 0.02143 0.02778 -2.10507 D3 -0.36498 -0.00005 0.00000 -0.04049 -0.03722 -0.40220 D4 -0.09957 0.00007 0.00000 0.00751 0.00802 -0.09155 D5 -3.01140 0.00013 0.00000 -0.00962 -0.00729 -3.01869 D6 -1.57041 -0.00003 0.00000 -0.05868 -0.05850 -1.62891 D7 -2.78954 0.00008 0.00000 -0.04282 -0.04537 -2.83491 D8 0.58182 0.00013 0.00000 -0.05995 -0.06068 0.52113 D9 2.02280 -0.00002 0.00000 -0.10901 -0.11189 1.91091 D10 1.89691 0.00010 0.00000 0.03179 0.03133 1.92824 D11 -1.01492 0.00015 0.00000 0.01465 0.01602 -0.99890 D12 0.42606 0.00000 0.00000 -0.03440 -0.03519 0.39087 D13 -1.09253 -0.00004 0.00000 0.13188 0.13327 -0.95926 D14 0.91248 0.00008 0.00000 0.13103 0.13113 1.04361 D15 3.04984 0.00011 0.00000 0.14940 0.14822 -3.08512 D16 0.89570 0.00003 0.00000 0.12208 0.12195 1.01765 D17 2.90071 0.00015 0.00000 0.12123 0.11981 3.02052 D18 -1.24511 0.00018 0.00000 0.13960 0.13690 -1.10821 D19 2.99829 -0.00004 0.00000 0.12543 0.12720 3.12550 D20 -1.27988 0.00008 0.00000 0.12458 0.12506 -1.15482 D21 0.85749 0.00011 0.00000 0.14295 0.14215 0.99964 D22 0.85316 0.00007 0.00000 0.14245 0.14351 0.99667 D23 2.91886 -0.00009 0.00000 -0.05969 -0.06204 2.85681 D24 0.00055 0.00001 0.00000 -0.04159 -0.04301 -0.04246 D25 0.70967 -0.00005 0.00000 -0.06242 -0.06306 0.64661 D26 1.03601 -0.00007 0.00000 -0.09443 -0.09847 0.93755 D27 0.00559 -0.00003 0.00000 -0.07616 -0.07654 -0.07095 D28 -2.91272 0.00007 0.00000 -0.05806 -0.05750 -2.97022 D29 -2.20360 0.00002 0.00000 -0.07889 -0.07756 -2.28116 D30 -1.87726 -0.00001 0.00000 -0.11090 -0.11296 -1.99022 D31 1.89040 -0.00005 0.00000 -0.09737 -0.09611 1.79429 D32 -1.02791 0.00005 0.00000 -0.07926 -0.07707 -1.10498 D33 -0.31879 0.00000 0.00000 -0.10009 -0.09713 -0.41592 D34 0.00755 -0.00002 0.00000 -0.13210 -0.13253 -0.12498 D35 -1.05084 0.00005 0.00000 0.09204 0.09381 -0.95703 D36 -3.10067 0.00003 0.00000 0.11732 0.11665 -2.98403 D37 1.06369 -0.00006 0.00000 0.13536 0.13319 1.19688 D38 -0.56903 -0.00018 0.00000 -0.05166 -0.05231 -0.62134 D39 3.00865 -0.00007 0.00000 -0.02456 -0.02563 2.98302 D40 2.79730 -0.00010 0.00000 -0.03323 -0.03329 2.76401 D41 0.09179 0.00001 0.00000 -0.00613 -0.00661 0.08518 D42 -2.00253 0.00001 0.00000 -0.09019 -0.08768 -2.09020 D43 1.57515 0.00011 0.00000 -0.06308 -0.06099 1.51416 D44 -0.00927 -0.00002 0.00000 0.15496 0.15565 0.14638 D45 -2.19318 0.00005 0.00000 0.18449 0.18644 -2.00674 D46 -2.16333 0.00000 0.00000 0.14330 0.14363 -2.01970 D47 1.93594 0.00007 0.00000 0.17283 0.17442 2.11036 D48 1.22523 -0.00011 0.00000 0.16096 0.16305 1.38828 D49 -2.92289 0.00006 0.00000 0.16364 0.16448 -2.75841 D50 -0.91390 0.00006 0.00000 0.15848 0.15786 -0.75603 D51 -3.07038 -0.00003 0.00000 0.15996 0.16173 -2.90865 D52 -0.93532 0.00014 0.00000 0.16263 0.16316 -0.77215 D53 1.07368 0.00014 0.00000 0.15747 0.15654 1.23022 D54 -0.36925 0.00003 0.00000 -0.03889 -0.03576 -0.40502 D55 -1.97032 0.00010 0.00000 -0.04949 -0.04880 -2.01912 D56 1.61097 0.00014 0.00000 -0.11493 -0.11679 1.49418 D57 0.47062 -0.00001 0.00000 -0.01810 -0.02103 0.44959 D58 2.07904 -0.00016 0.00000 -0.07277 -0.07297 2.00607 D59 -1.50263 -0.00023 0.00000 -0.00513 -0.00352 -1.50616 D60 -0.35874 -0.00002 0.00000 -0.12204 -0.11798 -0.47673 D61 0.00978 0.00008 0.00000 -0.17900 -0.17824 -0.16846 D62 -1.77963 -0.00021 0.00000 -0.18414 -0.18133 -1.96096 D63 1.80029 0.00005 0.00000 -0.12552 -0.12538 1.67491 D64 -2.16780 0.00008 0.00000 -0.02645 -0.02140 -2.18920 D65 -1.79927 0.00019 0.00000 -0.08342 -0.08165 -1.88093 D66 2.69450 -0.00011 0.00000 -0.08855 -0.08475 2.60975 D67 -0.00876 0.00016 0.00000 -0.02993 -0.02880 -0.03756 D68 1.43654 0.00009 0.00000 -0.09297 -0.09091 1.34563 D69 1.80506 0.00020 0.00000 -0.14993 -0.15116 1.65390 D70 0.01565 -0.00010 0.00000 -0.15507 -0.15426 -0.13860 D71 -2.68761 0.00017 0.00000 -0.09644 -0.09830 -2.78591 Item Value Threshold Converged? Maximum Force 0.002290 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.364518 0.001800 NO RMS Displacement 0.075223 0.001200 NO Predicted change in Energy=-1.134567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.636681 1.213250 0.072437 2 1 0 -3.312950 0.365499 0.003169 3 1 0 -1.582945 0.950174 0.063555 4 6 0 -3.080052 2.422013 0.593850 5 1 0 -4.134727 2.519509 0.846097 6 6 0 -2.304688 3.575205 0.574690 7 1 0 -2.800378 4.529160 0.746114 8 6 0 -1.010261 3.577041 0.073416 9 1 0 -0.365773 2.715376 0.212266 10 1 0 -0.475290 4.512466 -0.068383 11 6 0 -2.170199 1.834366 -2.099831 12 1 0 -1.850854 0.814297 -2.281735 13 1 0 -3.212363 2.033423 -2.329296 14 6 0 -1.243853 2.875449 -2.040079 15 1 0 -1.529862 3.876876 -2.348411 16 1 0 -0.184377 2.654152 -2.142974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086655 0.000000 3 H 1.086116 1.827131 0.000000 4 C 1.389085 2.152300 2.165376 0.000000 5 H 2.132839 2.454710 3.096251 1.088794 0.000000 6 C 2.437480 3.412541 2.770010 1.389751 2.130070 7 H 3.387609 4.260372 3.841506 2.131072 2.414370 8 C 2.869277 3.952381 2.688586 2.426722 3.387875 9 H 2.726346 3.775116 2.149317 2.756625 3.826894 10 H 3.946678 5.025413 3.732858 3.404899 4.266103 11 C 2.306977 2.808214 2.409752 2.903289 3.606562 12 H 2.513725 2.749533 2.364450 3.516344 4.231685 13 H 2.602386 2.869230 3.090981 2.951829 3.342178 14 C 3.027474 3.841338 2.871749 3.242656 4.100471 15 H 3.765695 4.586840 3.792886 3.629961 4.339659 16 H 3.605279 4.430782 3.119023 3.991119 4.955596 6 7 8 9 10 6 C 0.000000 7 H 1.088634 0.000000 8 C 1.388099 2.136251 0.000000 9 H 2.151754 3.082548 1.084947 0.000000 10 H 2.153764 2.463680 1.086886 1.822166 0.000000 11 C 3.194006 3.969691 3.017511 3.062340 3.764534 12 H 3.998467 4.885660 3.726404 3.469814 4.524109 13 H 3.410880 3.982032 3.606249 3.876554 4.330006 14 C 2.907240 3.594496 2.239120 2.422748 2.675463 15 H 3.039059 3.408191 2.495021 3.043230 2.591259 16 H 3.567878 4.325036 2.538935 2.363008 2.800337 11 12 13 14 15 11 C 0.000000 12 H 1.084256 0.000000 13 H 1.085534 1.828178 0.000000 14 C 1.394826 2.162220 2.160483 0.000000 15 H 2.154918 3.080076 2.495896 1.086152 0.000000 16 H 2.148813 2.486255 3.096566 1.087220 1.829642 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 0.551623 1.400766 0.516755 2 1 0 0.598441 2.483697 0.440020 3 1 0 0.121953 1.033534 1.444209 4 6 0 1.381156 0.606784 -0.264926 5 1 0 2.008826 1.093022 -1.009959 6 6 0 1.265380 -0.777316 -0.312592 7 1 0 1.751931 -1.304570 -1.131370 8 6 0 0.337933 -1.460026 0.462373 9 1 0 0.097471 -1.115564 1.462689 10 1 0 0.161851 -2.520883 0.304578 11 6 0 -1.515837 0.793184 -0.307013 12 1 0 -1.958820 1.473981 0.411244 13 1 0 -1.319530 1.225176 -1.283347 14 6 0 -1.631176 -0.588056 -0.150760 15 1 0 -1.653826 -1.234521 -1.023283 16 1 0 -2.142766 -0.985884 0.722198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3573815 3.4468975 2.2584141 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9901185495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999030 0.003309 -0.000829 0.043893 Ang= 5.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.493345640 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0061 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 0.001408576 0.000038228 -0.001091177 2 1 -0.000234019 0.000252964 -0.000216624 3 1 -0.002010252 0.000562896 0.001727697 4 6 -0.009643356 -0.013655878 0.000638622 5 1 -0.000179169 -0.000371788 -0.000605723 6 6 0.008062341 0.012686472 -0.001296063 7 1 0.000398585 0.000061997 0.000863055 8 6 0.003745295 0.001555799 -0.001483029 9 1 -0.000530318 -0.000454278 -0.000666083 10 1 -0.000314723 0.000201831 0.001541824 11 6 0.000643587 0.001218556 0.002185128 12 1 0.001124409 -0.000674015 -0.000256289 13 1 0.001095602 0.000475841 -0.000226510 14 6 -0.002981266 -0.001021335 -0.002318122 15 1 -0.000414952 -0.001045891 0.001434882 16 1 -0.000170342 0.000168599 -0.000231588 ------------------------------------------------------------------- Cartesian Forces: Max 0.013655878 RMS 0.003447266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015069983 RMS 0.001465330 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02387 0.00038 0.00443 0.00547 0.01012 Eigenvalues --- 0.01157 0.01176 0.01386 0.01605 0.01641 Eigenvalues --- 0.01912 0.02037 0.02180 0.02637 0.02916 Eigenvalues --- 0.03077 0.03592 0.04222 0.04538 0.04809 Eigenvalues --- 0.05203 0.05763 0.06032 0.06350 0.07133 Eigenvalues --- 0.09268 0.10090 0.11783 0.27237 0.29711 Eigenvalues --- 0.31292 0.32645 0.34147 0.34258 0.36055 Eigenvalues --- 0.37223 0.37573 0.37696 0.39404 0.45252 Eigenvalues --- 0.47362 0.52939 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D8 D38 1 0.55400 0.41767 0.22604 -0.17394 0.17052 D42 D9 D71 D66 D2 1 0.16231 -0.15493 -0.14871 0.14587 0.13579 RFO step: Lambda0=1.104624829D-04 Lambda=-2.12108418D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03040695 RMS(Int)= 0.00089702 Iteration 2 RMS(Cart)= 0.00077164 RMS(Int)= 0.00042900 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00042900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05348 -0.00004 0.00000 0.00011 0.00011 2.05359 R2 2.05246 -0.00155 0.00000 -0.00613 -0.00599 2.04647 R3 2.62499 -0.00100 0.00000 -0.00083 -0.00052 2.62447 R4 4.35955 0.00045 0.00000 -0.12441 -0.12487 4.23468 R5 4.46816 0.00029 0.00000 0.05074 0.05118 4.51935 R6 2.05752 0.00000 0.00000 -0.00113 -0.00113 2.05639 R7 2.62625 0.01507 0.00000 0.05103 0.05130 2.67755 R8 5.57815 -0.00081 0.00000 -0.06581 -0.06617 5.51197 R9 2.05722 0.00001 0.00000 -0.00044 -0.00044 2.05678 R10 2.62313 0.00214 0.00000 0.00534 0.00530 2.62842 R11 5.49389 -0.00018 0.00000 0.01187 0.01157 5.50546 R12 5.74299 -0.00137 0.00000 -0.04424 -0.04390 5.69908 R13 2.05025 -0.00004 0.00000 -0.00180 -0.00180 2.04846 R14 2.05392 -0.00018 0.00000 -0.00058 -0.00058 2.05334 R15 4.23132 0.00102 0.00000 0.05947 0.05945 4.29077 R16 2.04895 0.00086 0.00000 0.00428 0.00427 2.05322 R17 2.05136 -0.00027 0.00000 -0.00068 -0.00053 2.05084 R18 2.63584 -0.00083 0.00000 -0.00431 -0.00454 2.63130 R19 2.05253 -0.00033 0.00000 -0.00496 -0.00476 2.04777 R20 2.05455 -0.00018 0.00000 -0.00122 -0.00122 2.05333 A1 1.99797 0.00029 0.00000 -0.00181 -0.00148 1.99650 A2 2.09921 -0.00014 0.00000 0.00439 0.00444 2.10364 A3 1.85028 0.00010 0.00000 -0.03441 -0.03441 1.81587 A4 2.12176 -0.00030 0.00000 -0.02029 -0.02185 2.09991 A5 1.43168 0.00029 0.00000 0.06081 0.06160 1.49329 A6 1.75555 0.00002 0.00000 0.01873 0.01857 1.77412 A7 1.48278 0.00017 0.00000 -0.05491 -0.05486 1.42792 A8 2.06470 0.00018 0.00000 0.01239 0.01228 2.07698 A9 2.13982 -0.00120 0.00000 -0.01797 -0.01853 2.12130 A10 1.07928 0.00020 0.00000 -0.02016 -0.01986 1.05942 A11 2.05932 0.00092 0.00000 0.00252 0.00300 2.06232 A12 1.76990 0.00028 0.00000 -0.02572 -0.02531 1.74459 A13 1.69168 -0.00127 0.00000 0.02761 0.02717 1.71885 A14 2.06113 0.00036 0.00000 -0.00550 -0.00493 2.05620 A15 2.12509 -0.00035 0.00000 0.00606 0.00568 2.13077 A16 1.58705 -0.00144 0.00000 -0.02321 -0.02343 1.56363 A17 1.81097 -0.00149 0.00000 -0.03588 -0.03632 1.77465 A18 2.07181 -0.00008 0.00000 0.00350 0.00314 2.07495 A19 2.11611 0.00057 0.00000 0.03053 0.03056 2.14667 A20 1.75236 0.00055 0.00000 0.02820 0.02858 1.78093 A21 0.94564 0.00053 0.00000 0.02778 0.02791 0.97355 A22 2.10212 0.00018 0.00000 0.00955 0.00863 2.11074 A23 2.10278 -0.00052 0.00000 -0.01972 -0.01946 2.08332 A24 1.99088 0.00031 0.00000 0.01055 0.01119 2.00207 A25 1.50467 -0.00033 0.00000 -0.03831 -0.03802 1.46665 A26 1.76999 0.00182 0.00000 0.06307 0.06298 1.83297 A27 1.53502 -0.00037 0.00000 0.02587 0.02603 1.56105 A28 1.62511 -0.00025 0.00000 0.00134 0.00170 1.62681 A29 1.87015 0.00144 0.00000 0.03148 0.03129 1.90145 A30 2.00404 0.00056 0.00000 0.00967 0.00899 2.01302 A31 2.11039 -0.00063 0.00000 -0.00927 -0.00994 2.10044 A32 2.10573 -0.00024 0.00000 -0.02177 -0.02229 2.08344 A33 1.38259 -0.00001 0.00000 -0.02107 -0.02141 1.36118 A34 1.34054 0.00029 0.00000 -0.00517 -0.00542 1.33512 A35 1.54664 0.00136 0.00000 -0.00513 -0.00546 1.54118 A36 2.08253 -0.00025 0.00000 -0.00172 -0.00200 2.08054 A37 1.92153 0.00175 0.00000 -0.01360 -0.01437 1.90717 A38 1.57732 -0.00051 0.00000 -0.01070 -0.01017 1.56716 A39 1.62227 -0.00083 0.00000 -0.00927 -0.00922 1.61304 A40 2.09569 0.00031 0.00000 0.00470 0.00410 2.09979 A41 2.08427 -0.00070 0.00000 0.00411 0.00446 2.08873 A42 2.00138 0.00015 0.00000 0.00757 0.00729 2.00867 D1 1.41334 0.00009 0.00000 -0.00976 -0.00944 1.40390 D2 -2.10507 -0.00035 0.00000 -0.05817 -0.05711 -2.16217 D3 -0.40220 -0.00014 0.00000 0.00160 0.00118 -0.40102 D4 -0.09155 0.00021 0.00000 -0.01359 -0.01372 -0.10527 D5 -3.01869 0.00062 0.00000 0.00267 0.00278 -3.01591 D6 -1.62891 -0.00016 0.00000 0.03699 0.03731 -1.59160 D7 -2.83491 0.00059 0.00000 0.03931 0.03860 -2.79631 D8 0.52113 0.00100 0.00000 0.05557 0.05510 0.57624 D9 1.91091 0.00022 0.00000 0.08989 0.08963 2.00054 D10 1.92824 0.00028 0.00000 -0.04086 -0.04114 1.88710 D11 -0.99890 0.00069 0.00000 -0.02460 -0.02463 -1.02354 D12 0.39087 -0.00009 0.00000 0.00971 0.00990 0.40077 D13 -0.95926 -0.00037 0.00000 -0.01490 -0.01433 -0.97359 D14 1.04361 0.00019 0.00000 -0.00411 -0.00402 1.03959 D15 -3.08512 0.00021 0.00000 -0.01862 -0.01886 -3.10398 D16 1.01765 0.00001 0.00000 -0.00045 -0.00069 1.01696 D17 3.02052 0.00056 0.00000 0.01034 0.00962 3.03014 D18 -1.10821 0.00059 0.00000 -0.00417 -0.00522 -1.11343 D19 3.12550 -0.00026 0.00000 -0.01393 -0.01307 3.11242 D20 -1.15482 0.00030 0.00000 -0.00314 -0.00276 -1.15758 D21 0.99964 0.00032 0.00000 -0.01765 -0.01760 0.98203 D22 0.99667 0.00009 0.00000 -0.03381 -0.03412 0.96255 D23 2.85681 -0.00005 0.00000 0.04242 0.04220 2.89901 D24 -0.04246 0.00028 0.00000 0.02280 0.02263 -0.01983 D25 0.64661 0.00008 0.00000 0.02356 0.02312 0.66973 D26 0.93755 0.00009 0.00000 0.03406 0.03324 0.97078 D27 -0.07095 0.00044 0.00000 0.05748 0.05746 -0.01349 D28 -2.97022 0.00078 0.00000 0.03785 0.03788 -2.93234 D29 -2.28116 0.00058 0.00000 0.03861 0.03838 -2.24278 D30 -1.99022 0.00058 0.00000 0.04911 0.04850 -1.94172 D31 1.79429 0.00028 0.00000 0.04450 0.04489 1.83918 D32 -1.10498 0.00062 0.00000 0.02488 0.02532 -1.07966 D33 -0.41592 0.00042 0.00000 0.02564 0.02582 -0.39010 D34 -0.12498 0.00042 0.00000 0.03614 0.03593 -0.08905 D35 -0.95703 0.00007 0.00000 0.00982 0.01050 -0.94653 D36 -2.98403 0.00001 0.00000 -0.01780 -0.01800 -3.00203 D37 1.19688 -0.00064 0.00000 -0.02221 -0.02249 1.17438 D38 -0.62134 -0.00020 0.00000 0.03040 0.03067 -0.59067 D39 2.98302 -0.00022 0.00000 0.02675 0.02699 3.01001 D40 2.76401 0.00007 0.00000 0.01186 0.01197 2.77597 D41 0.08518 0.00006 0.00000 0.00821 0.00829 0.09347 D42 -2.09020 0.00126 0.00000 0.06666 0.06657 -2.02363 D43 1.51416 0.00125 0.00000 0.06301 0.06289 1.57705 D44 0.14638 -0.00066 0.00000 -0.05734 -0.05693 0.08945 D45 -2.00674 -0.00063 0.00000 -0.05831 -0.05802 -2.06476 D46 -2.01970 -0.00028 0.00000 -0.04636 -0.04598 -2.06567 D47 2.11036 -0.00026 0.00000 -0.04733 -0.04706 2.06330 D48 1.38828 -0.00058 0.00000 -0.03688 -0.03610 1.35218 D49 -2.75841 -0.00004 0.00000 -0.03970 -0.03924 -2.79765 D50 -0.75603 0.00006 0.00000 -0.03304 -0.03269 -0.78873 D51 -2.90865 -0.00030 0.00000 -0.03240 -0.03225 -2.94091 D52 -0.77215 0.00024 0.00000 -0.03522 -0.03539 -0.80755 D53 1.23022 0.00034 0.00000 -0.02856 -0.02885 1.20137 D54 -0.40502 0.00033 0.00000 0.00090 0.00159 -0.40342 D55 -2.01912 0.00079 0.00000 -0.01236 -0.01246 -2.03158 D56 1.49418 0.00169 0.00000 0.05247 0.05275 1.54694 D57 0.44959 -0.00021 0.00000 0.00511 0.00514 0.45474 D58 2.00607 -0.00071 0.00000 0.03471 0.03521 2.04128 D59 -1.50616 -0.00170 0.00000 -0.02706 -0.02655 -1.53271 D60 -0.47673 -0.00005 0.00000 0.02563 0.02632 -0.45041 D61 -0.16846 0.00053 0.00000 0.04048 0.04097 -0.12749 D62 -1.96096 -0.00016 0.00000 0.06080 0.06139 -1.89958 D63 1.67491 0.00031 0.00000 0.02160 0.02183 1.69674 D64 -2.18920 -0.00027 0.00000 -0.02297 -0.02216 -2.21136 D65 -1.88093 0.00031 0.00000 -0.00812 -0.00751 -1.88844 D66 2.60975 -0.00039 0.00000 0.01220 0.01291 2.62266 D67 -0.03756 0.00009 0.00000 -0.02701 -0.02665 -0.06421 D68 1.34563 0.00052 0.00000 0.03882 0.03893 1.38456 D69 1.65390 0.00110 0.00000 0.05367 0.05358 1.70749 D70 -0.13860 0.00041 0.00000 0.07398 0.07400 -0.06460 D71 -2.78591 0.00088 0.00000 0.03478 0.03445 -2.75147 Item Value Threshold Converged? Maximum Force 0.015070 0.000450 NO RMS Force 0.001465 0.000300 NO Maximum Displacement 0.118026 0.001800 NO RMS Displacement 0.030415 0.001200 NO Predicted change in Energy=-1.156049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.637372 1.223678 0.045449 2 1 0 -3.308014 0.374840 -0.057780 3 1 0 -1.589447 0.959723 0.115779 4 6 0 -3.094852 2.424164 0.573034 5 1 0 -4.155531 2.535277 0.789316 6 6 0 -2.285638 3.587232 0.579357 7 1 0 -2.767953 4.540300 0.788285 8 6 0 -0.986832 3.586314 0.081654 9 1 0 -0.355419 2.710010 0.173627 10 1 0 -0.449114 4.526444 -0.005926 11 6 0 -2.169376 1.806906 -2.067000 12 1 0 -1.823528 0.794873 -2.258556 13 1 0 -3.210099 1.995841 -2.309854 14 6 0 -1.267657 2.867834 -2.053867 15 1 0 -1.588625 3.861947 -2.341929 16 1 0 -0.205795 2.672872 -2.176701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086712 0.000000 3 H 1.082943 1.823646 0.000000 4 C 1.388812 2.154784 2.149398 0.000000 5 H 2.139728 2.470495 3.085581 1.088193 0.000000 6 C 2.448502 3.430840 2.757424 1.416896 2.155734 7 H 3.401299 4.284687 3.829056 2.152028 2.438337 8 C 2.882298 3.964958 2.695048 2.456785 3.412641 9 H 2.726339 3.771523 2.142352 2.783115 3.853629 10 H 3.962243 5.041013 3.746553 3.428513 4.281901 11 C 2.240896 2.717403 2.412169 2.864837 3.554416 12 H 2.480858 2.687665 2.391535 3.505532 4.213878 13 H 2.543955 2.776522 3.095764 2.916811 3.284766 14 C 2.997749 3.789782 2.907198 3.230494 4.066215 15 H 3.709434 4.509274 3.803055 3.582310 4.260721 16 H 3.598706 4.403924 3.178811 3.996192 4.941316 6 7 8 9 10 6 C 0.000000 7 H 1.088401 0.000000 8 C 1.390902 2.140516 0.000000 9 H 2.158676 3.089998 1.083997 0.000000 10 H 2.144177 2.451117 1.086579 1.827690 0.000000 11 C 3.191596 3.997797 3.030085 3.021001 3.821414 12 H 4.008063 4.919695 3.737483 3.426165 4.570336 13 H 3.425594 4.033389 3.632056 3.850573 4.397166 14 C 2.913364 3.622963 2.270578 2.412222 2.759540 15 H 3.015826 3.413094 2.512345 3.029154 2.682713 16 H 3.571787 4.340862 2.558234 2.355379 2.864821 11 12 13 14 15 11 C 0.000000 12 H 1.086515 0.000000 13 H 1.085256 1.835084 0.000000 14 C 1.392421 2.155935 2.144524 0.000000 15 H 2.153148 3.077185 2.472358 1.083633 0.000000 16 H 2.148856 2.480048 3.082522 1.086577 1.831235 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 0.406504 1.429820 0.516809 2 1 0 0.327306 2.511077 0.442273 3 1 0 0.080133 1.021838 1.465386 4 6 0 1.312980 0.732822 -0.271413 5 1 0 1.872026 1.271191 -1.034165 6 6 0 1.331676 -0.683590 -0.303384 7 1 0 1.895613 -1.166157 -1.099449 8 6 0 0.463870 -1.451458 0.465967 9 1 0 0.147641 -1.119382 1.448196 10 1 0 0.430333 -2.527342 0.317628 11 6 0 -1.551449 0.685089 -0.279063 12 1 0 -2.069963 1.295967 0.454753 13 1 0 -1.403464 1.149449 -1.248727 14 6 0 -1.579173 -0.703811 -0.184051 15 1 0 -1.514184 -1.314444 -1.076891 16 1 0 -2.071877 -1.175422 0.661807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3173850 3.4830560 2.2616911 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8658630592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999123 -0.004428 0.002105 -0.041577 Ang= -4.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494161837 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0063 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 -0.000289311 0.000349954 -0.000670690 2 1 -0.000412619 0.000342108 0.000250942 3 1 0.000873354 -0.000699489 0.000114772 4 6 0.004259238 0.006373639 0.000164408 5 1 0.000023024 0.000234974 -0.000139446 6 6 -0.002935289 -0.006500172 -0.000282980 7 1 0.000234472 0.000042830 0.000050476 8 6 -0.002582966 0.000326754 0.001348465 9 1 -0.000155024 -0.000107506 0.000187398 10 1 0.000812991 -0.000363187 -0.000751049 11 6 -0.000965162 -0.000466674 0.000507249 12 1 -0.000089940 0.000397883 -0.000218565 13 1 0.000463531 -0.001317729 -0.000235314 14 6 0.000916854 0.000789410 -0.000338085 15 1 -0.000258667 0.000074951 0.000235821 16 1 0.000105513 0.000522253 -0.000223402 ------------------------------------------------------------------- Cartesian Forces: Max 0.006500172 RMS 0.001631957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006933024 RMS 0.000686059 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 25 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02525 0.00060 0.00269 0.00533 0.01013 Eigenvalues --- 0.01152 0.01198 0.01391 0.01605 0.01638 Eigenvalues --- 0.01915 0.02061 0.02191 0.02647 0.02976 Eigenvalues --- 0.03079 0.03673 0.04232 0.04574 0.04788 Eigenvalues --- 0.05221 0.05695 0.06059 0.06396 0.07161 Eigenvalues --- 0.09218 0.10086 0.11901 0.28514 0.29760 Eigenvalues --- 0.31471 0.32911 0.34149 0.34275 0.35846 Eigenvalues --- 0.37224 0.37571 0.37698 0.39404 0.45422 Eigenvalues --- 0.47730 0.53180 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D8 D9 1 0.51948 0.44790 0.21073 -0.18414 -0.17846 D38 D2 D71 D66 D42 1 0.15837 0.14931 -0.14901 0.14083 0.13777 RFO step: Lambda0=3.553200176D-05 Lambda=-1.05291120D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05302272 RMS(Int)= 0.00237028 Iteration 2 RMS(Cart)= 0.00232062 RMS(Int)= 0.00109336 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00109335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05359 -0.00004 0.00000 0.00003 0.00003 2.05362 R2 2.04647 0.00076 0.00000 0.00691 0.00702 2.05349 R3 2.62447 0.00028 0.00000 -0.00028 0.00047 2.62495 R4 4.23468 -0.00047 0.00000 -0.02096 -0.02339 4.21129 R5 4.51935 0.00014 0.00000 0.03388 0.03525 4.55459 R6 2.05639 -0.00003 0.00000 0.00047 0.00047 2.05686 R7 2.67755 -0.00693 0.00000 -0.03345 -0.03330 2.64425 R8 5.51197 0.00024 0.00000 0.05440 0.05467 5.56664 R9 2.05678 -0.00006 0.00000 0.00043 0.00043 2.05721 R10 2.62842 -0.00158 0.00000 -0.01632 -0.01493 2.61349 R11 5.50546 0.00003 0.00000 0.03005 0.02815 5.53361 R12 5.69908 0.00031 0.00000 -0.07341 -0.07317 5.62591 R13 2.04846 0.00001 0.00000 -0.00053 -0.00053 2.04793 R14 2.05334 0.00015 0.00000 -0.00026 -0.00026 2.05307 R15 4.29077 -0.00013 0.00000 0.11819 0.11834 4.40911 R16 2.05322 -0.00034 0.00000 0.00006 0.00051 2.05373 R17 2.05084 -0.00069 0.00000 -0.00542 -0.00417 2.04667 R18 2.63130 0.00041 0.00000 0.00016 0.00003 2.63133 R19 2.04777 -0.00023 0.00000 0.00034 0.00114 2.04891 R20 2.05333 0.00003 0.00000 -0.00152 -0.00152 2.05181 A1 1.99650 0.00001 0.00000 0.00194 0.00168 1.99817 A2 2.10364 -0.00010 0.00000 -0.01466 -0.01421 2.08944 A3 1.81587 -0.00007 0.00000 -0.01183 -0.01217 1.80371 A4 2.09991 0.00005 0.00000 -0.00087 -0.00109 2.09882 A5 1.49329 0.00010 0.00000 0.02815 0.02789 1.52118 A6 1.77412 0.00007 0.00000 0.01761 0.01693 1.79105 A7 1.42792 -0.00024 0.00000 0.01263 0.01095 1.43887 A8 2.07698 -0.00016 0.00000 -0.00630 -0.00651 2.07046 A9 2.12130 0.00054 0.00000 0.00841 0.00749 2.12878 A10 1.05942 -0.00029 0.00000 -0.04934 -0.04944 1.00998 A11 2.06232 -0.00034 0.00000 -0.00298 -0.00199 2.06033 A12 1.74459 -0.00012 0.00000 -0.01808 -0.01680 1.72780 A13 1.71885 0.00071 0.00000 0.06307 0.06089 1.77974 A14 2.05620 -0.00015 0.00000 0.00230 0.00344 2.05964 A15 2.13077 0.00026 0.00000 0.00670 0.00539 2.13616 A16 1.56363 0.00062 0.00000 -0.01426 -0.01595 1.54768 A17 1.77465 0.00056 0.00000 -0.04053 -0.04340 1.73125 A18 2.07495 -0.00007 0.00000 -0.00575 -0.00578 2.06917 A19 2.14667 -0.00025 0.00000 -0.00373 -0.00409 2.14258 A20 1.78093 -0.00019 0.00000 -0.00802 -0.00693 1.77400 A21 0.97355 -0.00015 0.00000 0.06438 0.06530 1.03885 A22 2.11074 -0.00018 0.00000 -0.00018 -0.00128 2.10947 A23 2.08332 0.00048 0.00000 0.02992 0.02950 2.11281 A24 2.00207 -0.00023 0.00000 -0.00219 -0.00290 1.99917 A25 1.46665 0.00002 0.00000 -0.02445 -0.02391 1.44273 A26 1.83297 -0.00090 0.00000 -0.00939 -0.00839 1.82458 A27 1.56105 0.00025 0.00000 0.04104 0.04142 1.60247 A28 1.62681 0.00011 0.00000 -0.03332 -0.03222 1.59459 A29 1.90145 -0.00056 0.00000 0.02298 0.02043 1.92187 A30 2.01302 -0.00032 0.00000 -0.02056 -0.02027 1.99275 A31 2.10044 0.00026 0.00000 -0.00742 -0.00747 2.09298 A32 2.08344 0.00014 0.00000 0.01270 0.01239 2.09583 A33 1.36118 0.00001 0.00000 0.00341 0.00135 1.36253 A34 1.33512 -0.00011 0.00000 -0.01627 -0.01810 1.31702 A35 1.54118 -0.00066 0.00000 0.01413 0.01238 1.55356 A36 2.08054 0.00010 0.00000 -0.02557 -0.02613 2.05441 A37 1.90717 -0.00096 0.00000 -0.02184 -0.02540 1.88177 A38 1.56716 0.00016 0.00000 -0.00113 -0.00036 1.56679 A39 1.61304 0.00046 0.00000 -0.03780 -0.03554 1.57750 A40 2.09979 -0.00007 0.00000 0.00438 0.00389 2.10368 A41 2.08873 0.00031 0.00000 0.01733 0.01757 2.10630 A42 2.00867 -0.00008 0.00000 0.00485 0.00335 2.01202 D1 1.40390 0.00008 0.00000 0.02890 0.03027 1.43417 D2 -2.16217 -0.00004 0.00000 -0.00747 -0.00488 -2.16705 D3 -0.40102 0.00011 0.00000 0.02924 0.03096 -0.37006 D4 -0.10527 -0.00017 0.00000 -0.01248 -0.01206 -0.11733 D5 -3.01591 -0.00033 0.00000 -0.00770 -0.00666 -3.02257 D6 -1.59160 0.00007 0.00000 0.03690 0.03637 -1.55523 D7 -2.79631 -0.00008 0.00000 0.02184 0.02085 -2.77546 D8 0.57624 -0.00024 0.00000 0.02662 0.02625 0.60249 D9 2.00054 0.00015 0.00000 0.07123 0.06928 2.06982 D10 1.88710 -0.00026 0.00000 -0.02157 -0.02198 1.86512 D11 -1.02354 -0.00042 0.00000 -0.01679 -0.01658 -1.04012 D12 0.40077 -0.00002 0.00000 0.02782 0.02645 0.42722 D13 -0.97359 -0.00019 0.00000 -0.10557 -0.10500 -1.07859 D14 1.03959 -0.00050 0.00000 -0.12434 -0.12425 0.91534 D15 -3.10398 -0.00046 0.00000 -0.11863 -0.11946 3.05975 D16 1.01696 -0.00015 0.00000 -0.09716 -0.09710 0.91986 D17 3.03014 -0.00046 0.00000 -0.11592 -0.11635 2.91379 D18 -1.11343 -0.00042 0.00000 -0.11022 -0.11156 -1.22499 D19 3.11242 -0.00008 0.00000 -0.09209 -0.09144 3.02098 D20 -1.15758 -0.00039 0.00000 -0.11085 -0.11070 -1.26827 D21 0.98203 -0.00035 0.00000 -0.10514 -0.10590 0.87613 D22 0.96255 -0.00028 0.00000 -0.10410 -0.10372 0.85883 D23 2.89901 0.00016 0.00000 0.03620 0.03517 2.93418 D24 -0.01983 -0.00002 0.00000 0.02013 0.01950 -0.00033 D25 0.66973 0.00011 0.00000 0.04919 0.04918 0.71890 D26 0.97078 0.00010 0.00000 0.07086 0.06936 1.04015 D27 -0.01349 -0.00002 0.00000 0.04139 0.04113 0.02763 D28 -2.93234 -0.00020 0.00000 0.02531 0.02546 -2.90688 D29 -2.24278 -0.00007 0.00000 0.05437 0.05513 -2.18764 D30 -1.94172 -0.00008 0.00000 0.07604 0.07532 -1.86640 D31 1.83918 0.00016 0.00000 0.05707 0.05773 1.89692 D32 -1.07966 -0.00002 0.00000 0.04100 0.04207 -1.03759 D33 -0.39010 0.00011 0.00000 0.07006 0.07174 -0.31836 D34 -0.08905 0.00010 0.00000 0.09173 0.09193 0.00288 D35 -0.94653 -0.00026 0.00000 -0.08832 -0.08774 -1.03428 D36 -3.00203 -0.00017 0.00000 -0.09566 -0.09621 -3.09824 D37 1.17438 0.00001 0.00000 -0.10597 -0.10735 1.06703 D38 -0.59067 0.00018 0.00000 0.05724 0.05701 -0.53366 D39 3.01001 0.00005 0.00000 -0.01084 -0.01166 2.99835 D40 2.77597 0.00000 0.00000 0.03999 0.04012 2.81610 D41 0.09347 -0.00012 0.00000 -0.02808 -0.02855 0.06492 D42 -2.02363 -0.00030 0.00000 0.07280 0.07363 -1.95000 D43 1.57705 -0.00042 0.00000 0.00473 0.00496 1.58201 D44 0.08945 0.00001 0.00000 -0.10406 -0.10410 -0.01465 D45 -2.06476 0.00003 0.00000 -0.12541 -0.12404 -2.18880 D46 -2.06567 -0.00017 0.00000 -0.09437 -0.09461 -2.16029 D47 2.06330 -0.00015 0.00000 -0.11571 -0.11455 1.94875 D48 1.35218 -0.00002 0.00000 -0.11590 -0.11486 1.23732 D49 -2.79765 -0.00024 0.00000 -0.11636 -0.11607 -2.91371 D50 -0.78873 -0.00030 0.00000 -0.11215 -0.11298 -0.90171 D51 -2.94091 -0.00026 0.00000 -0.12426 -0.12343 -3.06434 D52 -0.80755 -0.00047 0.00000 -0.12471 -0.12464 -0.93219 D53 1.20137 -0.00054 0.00000 -0.12051 -0.12156 1.07982 D54 -0.40342 -0.00011 0.00000 0.02678 0.02857 -0.37485 D55 -2.03158 -0.00033 0.00000 0.04457 0.04560 -1.98598 D56 1.54694 -0.00056 0.00000 0.07795 0.07719 1.62412 D57 0.45474 0.00012 0.00000 0.01902 0.01629 0.47102 D58 2.04128 0.00042 0.00000 0.04739 0.04596 2.08724 D59 -1.53271 0.00068 0.00000 0.00910 0.00901 -1.52370 D60 -0.45041 0.00017 0.00000 0.08545 0.08642 -0.36399 D61 -0.12749 -0.00012 0.00000 0.12353 0.12250 -0.00499 D62 -1.89958 0.00036 0.00000 0.13746 0.13804 -1.76154 D63 1.69674 -0.00004 0.00000 0.06994 0.06928 1.76602 D64 -2.21136 0.00012 0.00000 0.02247 0.02424 -2.18713 D65 -1.88844 -0.00018 0.00000 0.06055 0.06031 -1.82813 D66 2.62266 0.00030 0.00000 0.07447 0.07585 2.69851 D67 -0.06421 -0.00009 0.00000 0.00696 0.00710 -0.05711 D68 1.38456 0.00000 0.00000 0.06562 0.06609 1.45065 D69 1.70749 -0.00030 0.00000 0.10370 0.10216 1.80965 D70 -0.06460 0.00018 0.00000 0.11762 0.11771 0.05311 D71 -2.75147 -0.00021 0.00000 0.05011 0.04895 -2.70252 Item Value Threshold Converged? Maximum Force 0.006933 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.259183 0.001800 NO RMS Displacement 0.053039 0.001200 NO Predicted change in Energy=-7.659265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.654410 1.243424 0.039144 2 1 0 -3.356905 0.422000 -0.073732 3 1 0 -1.618986 0.937040 0.161020 4 6 0 -3.090799 2.456515 0.556317 5 1 0 -4.155532 2.594322 0.735363 6 6 0 -2.265890 3.586201 0.592490 7 1 0 -2.723746 4.546345 0.824022 8 6 0 -0.966817 3.570496 0.118300 9 1 0 -0.371524 2.665777 0.157676 10 1 0 -0.389714 4.487152 0.034347 11 6 0 -2.135414 1.768990 -2.063409 12 1 0 -1.714348 0.783198 -2.242361 13 1 0 -3.182144 1.858687 -2.326677 14 6 0 -1.311159 2.891009 -2.087045 15 1 0 -1.718070 3.868590 -2.320120 16 1 0 -0.239793 2.788508 -2.230448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086728 0.000000 3 H 1.086659 1.827768 0.000000 4 C 1.389062 2.146399 2.152045 0.000000 5 H 2.136121 2.451820 3.083913 1.088441 0.000000 6 C 2.438389 3.412673 2.760924 1.399276 2.138921 7 H 3.395604 4.268146 3.832381 2.138640 2.422449 8 C 2.875674 3.957579 2.713345 2.438055 3.391399 9 H 2.692342 3.741736 2.131832 2.756296 3.828518 10 H 3.956089 5.034021 3.759049 3.419327 4.272658 11 C 2.228520 2.695410 2.430416 2.872005 3.548968 12 H 2.510137 2.744342 2.410187 3.539380 4.255161 13 H 2.500832 2.677755 3.079210 2.945742 3.296169 14 C 3.006582 3.786095 2.994419 3.216095 4.018018 15 H 3.651624 4.428434 3.841856 3.486005 4.111077 16 H 3.656324 4.468577 3.324038 4.000565 4.915970 6 7 8 9 10 6 C 0.000000 7 H 1.088630 0.000000 8 C 1.383002 2.130053 0.000000 9 H 2.150550 3.084397 1.083717 0.000000 10 H 2.154825 2.464710 1.086440 1.825636 0.000000 11 C 3.220726 4.049332 3.061192 2.974686 3.851812 12 H 4.024600 4.958111 3.728345 3.332786 4.545034 13 H 3.513596 4.166597 3.716971 3.837055 4.503435 14 C 2.928260 3.634536 2.333199 2.443852 2.810167 15 H 2.977104 3.369921 2.568878 3.065848 2.773205 16 H 3.565159 4.311589 2.580055 2.394901 2.834990 11 12 13 14 15 11 C 0.000000 12 H 1.086787 0.000000 13 H 1.083051 1.821596 0.000000 14 C 1.392438 2.151639 2.150278 0.000000 15 H 2.156015 3.086374 2.486617 1.084236 0.000000 16 H 2.158866 2.489121 3.087274 1.085770 1.833009 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 0.303530 1.450783 0.499047 2 1 0 0.148607 2.520932 0.390617 3 1 0 0.054078 1.056736 1.480540 4 6 0 1.244137 0.807263 -0.295079 5 1 0 1.729793 1.371386 -1.089186 6 6 0 1.384891 -0.584915 -0.296148 7 1 0 1.995393 -1.036424 -1.076239 8 6 0 0.600827 -1.409468 0.490013 9 1 0 0.219368 -1.068386 1.445311 10 1 0 0.635100 -2.489508 0.377357 11 6 0 -1.617627 0.577735 -0.217365 12 1 0 -2.177399 1.075613 0.569959 13 1 0 -1.557737 1.138776 -1.141835 14 6 0 -1.533963 -0.812038 -0.237702 15 1 0 -1.359573 -1.339787 -1.168634 16 1 0 -1.978394 -1.405498 0.555508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3353684 3.4457740 2.2530551 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8058923177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999285 -0.001855 -0.002939 -0.037650 Ang= -4.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494275657 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0061 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 0.000009339 -0.001074445 0.002273343 2 1 0.000296431 -0.000294634 -0.000250988 3 1 -0.001145463 0.000264359 -0.001448109 4 6 -0.005039542 -0.006903971 -0.000186239 5 1 -0.000001820 -0.000102368 0.000319065 6 6 0.003041156 0.008277695 0.001426104 7 1 -0.000188291 0.000154823 -0.000511995 8 6 0.003095921 -0.000886130 -0.001572282 9 1 0.000179791 0.000062603 -0.000291048 10 1 -0.000709243 0.000318762 0.000654438 11 6 0.001965427 0.000894522 -0.002592463 12 1 0.000782153 -0.000013946 0.001023450 13 1 -0.000929108 0.001021477 0.000029030 14 6 -0.001503098 -0.000941846 0.001136214 15 1 0.000118135 -0.000434840 -0.000008948 16 1 0.000028213 -0.000342061 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.008277695 RMS 0.002026272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008357818 RMS 0.000844116 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02613 0.00124 0.00399 0.00482 0.01003 Eigenvalues --- 0.01150 0.01191 0.01387 0.01603 0.01653 Eigenvalues --- 0.01939 0.02067 0.02217 0.02650 0.02965 Eigenvalues --- 0.03092 0.03706 0.04246 0.04591 0.04812 Eigenvalues --- 0.05222 0.05632 0.06081 0.06442 0.07204 Eigenvalues --- 0.09164 0.10098 0.12297 0.29003 0.29911 Eigenvalues --- 0.31573 0.33161 0.34156 0.34290 0.35906 Eigenvalues --- 0.37229 0.37571 0.37699 0.39406 0.45686 Eigenvalues --- 0.48216 0.53416 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D8 D38 1 0.53287 0.43256 0.21365 -0.18250 0.17049 D9 D66 D42 D71 D2 1 -0.16719 0.14930 0.14914 -0.14806 0.14522 RFO step: Lambda0=9.958817056D-05 Lambda=-6.17895848D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01593553 RMS(Int)= 0.00026682 Iteration 2 RMS(Cart)= 0.00020620 RMS(Int)= 0.00016348 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05362 0.00006 0.00000 -0.00010 -0.00010 2.05352 R2 2.05349 -0.00089 0.00000 -0.00472 -0.00455 2.04893 R3 2.62495 0.00042 0.00000 -0.00018 -0.00009 2.62485 R4 4.21129 0.00116 0.00000 0.05562 0.05562 4.26692 R5 4.55459 -0.00039 0.00000 -0.05507 -0.05498 4.49962 R6 2.05686 0.00004 0.00000 -0.00009 -0.00009 2.05677 R7 2.64425 0.00836 0.00000 0.01697 0.01700 2.66125 R8 5.56664 0.00022 0.00000 0.03582 0.03591 5.60256 R9 2.05721 0.00011 0.00000 -0.00039 -0.00039 2.05682 R10 2.61349 0.00213 0.00000 0.01038 0.01032 2.62381 R11 5.53361 0.00028 0.00000 -0.06049 -0.06059 5.47302 R12 5.62591 -0.00051 0.00000 -0.01715 -0.01719 5.60872 R13 2.04793 0.00004 0.00000 0.00083 0.00083 2.04876 R14 2.05307 -0.00016 0.00000 0.00034 0.00034 2.05342 R15 4.40911 -0.00008 0.00000 -0.12343 -0.12352 4.28559 R16 2.05373 0.00024 0.00000 -0.00054 -0.00064 2.05309 R17 2.04667 0.00102 0.00000 0.00162 0.00157 2.04824 R18 2.63133 -0.00096 0.00000 0.00090 0.00086 2.63219 R19 2.04891 -0.00007 0.00000 -0.00047 -0.00044 2.04846 R20 2.05181 0.00006 0.00000 0.00094 0.00094 2.05275 A1 1.99817 -0.00014 0.00000 -0.00003 0.00001 1.99818 A2 2.08944 0.00010 0.00000 0.00616 0.00611 2.09555 A3 1.80371 0.00019 0.00000 0.01328 0.01322 1.81692 A4 2.09882 0.00024 0.00000 0.00690 0.00642 2.10524 A5 1.52118 -0.00042 0.00000 -0.03607 -0.03595 1.48523 A6 1.79105 -0.00022 0.00000 -0.00692 -0.00690 1.78415 A7 1.43887 0.00069 0.00000 0.03878 0.03894 1.47781 A8 2.07046 0.00024 0.00000 0.00230 0.00219 2.07265 A9 2.12878 -0.00058 0.00000 -0.00058 -0.00062 2.12816 A10 1.00998 0.00032 0.00000 0.00656 0.00658 1.01656 A11 2.06033 0.00028 0.00000 -0.00030 -0.00016 2.06017 A12 1.72780 0.00020 0.00000 0.02621 0.02624 1.75403 A13 1.77974 -0.00086 0.00000 -0.02604 -0.02595 1.75379 A14 2.05964 0.00039 0.00000 -0.00013 -0.00001 2.05962 A15 2.13616 -0.00071 0.00000 -0.00643 -0.00651 2.12964 A16 1.54768 -0.00079 0.00000 0.01891 0.01880 1.56648 A17 1.73125 -0.00077 0.00000 0.02001 0.01985 1.75110 A18 2.06917 0.00025 0.00000 0.00345 0.00328 2.07245 A19 2.14258 0.00015 0.00000 -0.01308 -0.01301 2.12957 A20 1.77400 0.00015 0.00000 -0.01515 -0.01502 1.75898 A21 1.03885 0.00012 0.00000 -0.02110 -0.02095 1.01790 A22 2.10947 0.00051 0.00000 -0.00195 -0.00270 2.10677 A23 2.11281 -0.00072 0.00000 -0.01491 -0.01521 2.09761 A24 1.99917 0.00020 0.00000 -0.00039 -0.00064 1.99853 A25 1.44273 -0.00002 0.00000 0.03343 0.03346 1.47620 A26 1.82458 0.00075 0.00000 -0.00567 -0.00555 1.81903 A27 1.60247 -0.00024 0.00000 -0.01387 -0.01393 1.58854 A28 1.59459 -0.00027 0.00000 -0.00115 -0.00106 1.59353 A29 1.92187 0.00058 0.00000 -0.01453 -0.01457 1.90730 A30 1.99275 0.00045 0.00000 0.01357 0.01346 2.00621 A31 2.09298 -0.00038 0.00000 0.00177 0.00158 2.09455 A32 2.09583 -0.00008 0.00000 -0.00021 -0.00046 2.09537 A33 1.36253 0.00010 0.00000 0.01490 0.01485 1.37738 A34 1.31702 0.00026 0.00000 0.00080 0.00079 1.31780 A35 1.55356 0.00107 0.00000 0.01759 0.01758 1.57115 A36 2.05441 -0.00019 0.00000 0.01429 0.01442 2.06883 A37 1.88177 0.00125 0.00000 0.02192 0.02174 1.90351 A38 1.56679 -0.00008 0.00000 0.02219 0.02241 1.58920 A39 1.57750 -0.00065 0.00000 0.00866 0.00881 1.58632 A40 2.10368 0.00001 0.00000 -0.00611 -0.00685 2.09683 A41 2.10630 -0.00036 0.00000 -0.01013 -0.01049 2.09580 A42 2.01202 0.00015 0.00000 -0.00343 -0.00395 2.00807 D1 1.43417 0.00002 0.00000 -0.00023 -0.00027 1.43390 D2 -2.16705 0.00050 0.00000 0.03026 0.03018 -2.13687 D3 -0.37006 0.00001 0.00000 0.00162 0.00145 -0.36861 D4 -0.11733 0.00025 0.00000 0.01907 0.01902 -0.09831 D5 -3.02257 0.00049 0.00000 0.01210 0.01200 -3.01056 D6 -1.55523 -0.00006 0.00000 -0.01860 -0.01854 -1.57377 D7 -2.77546 -0.00019 0.00000 -0.01142 -0.01155 -2.78701 D8 0.60249 0.00005 0.00000 -0.01839 -0.01857 0.58392 D9 2.06982 -0.00050 0.00000 -0.04909 -0.04911 2.02072 D10 1.86512 0.00037 0.00000 0.03375 0.03363 1.89875 D11 -1.04012 0.00061 0.00000 0.02678 0.02662 -1.01350 D12 0.42722 0.00007 0.00000 -0.00392 -0.00392 0.42329 D13 -1.07859 0.00003 0.00000 -0.00693 -0.00683 -1.08542 D14 0.91534 0.00046 0.00000 0.00604 0.00608 0.92142 D15 3.05975 0.00040 0.00000 0.00144 0.00136 3.06110 D16 0.91986 -0.00020 0.00000 -0.01484 -0.01489 0.90497 D17 2.91379 0.00024 0.00000 -0.00187 -0.00197 2.91182 D18 -1.22499 0.00017 0.00000 -0.00647 -0.00670 -1.23169 D19 3.02098 -0.00006 0.00000 -0.01658 -0.01640 3.00458 D20 -1.26827 0.00037 0.00000 -0.00360 -0.00349 -1.27176 D21 0.87613 0.00031 0.00000 -0.00820 -0.00821 0.86792 D22 0.85883 0.00010 0.00000 0.00504 0.00494 0.86376 D23 2.93418 -0.00041 0.00000 -0.01728 -0.01730 2.91688 D24 -0.00033 -0.00003 0.00000 -0.00029 -0.00033 -0.00066 D25 0.71890 -0.00022 0.00000 -0.01391 -0.01405 0.70485 D26 1.04015 -0.00025 0.00000 -0.01159 -0.01171 1.02843 D27 0.02763 -0.00016 0.00000 -0.02455 -0.02458 0.00305 D28 -2.90688 0.00021 0.00000 -0.00756 -0.00760 -2.91448 D29 -2.18764 0.00002 0.00000 -0.02118 -0.02133 -2.20897 D30 -1.86640 -0.00001 0.00000 -0.01886 -0.01899 -1.88539 D31 1.89692 -0.00035 0.00000 -0.00951 -0.00944 1.88748 D32 -1.03759 0.00003 0.00000 0.00748 0.00754 -1.03005 D33 -0.31836 -0.00016 0.00000 -0.00614 -0.00619 -0.32455 D34 0.00288 -0.00019 0.00000 -0.00381 -0.00384 -0.00097 D35 -1.03428 0.00016 0.00000 -0.00866 -0.00850 -1.04278 D36 -3.09824 0.00005 0.00000 0.00609 0.00591 -3.09233 D37 1.06703 -0.00005 0.00000 0.00557 0.00560 1.07264 D38 -0.53366 -0.00018 0.00000 -0.04202 -0.04188 -0.57554 D39 2.99835 -0.00017 0.00000 0.01039 0.01039 3.00874 D40 2.81610 0.00018 0.00000 -0.02453 -0.02440 2.79170 D41 0.06492 0.00019 0.00000 0.02788 0.02787 0.09279 D42 -1.95000 0.00029 0.00000 -0.05847 -0.05854 -2.00853 D43 1.58201 0.00030 0.00000 -0.00605 -0.00627 1.57574 D44 -0.01465 0.00007 0.00000 0.01456 0.01460 -0.00006 D45 -2.18880 -0.00011 0.00000 0.01062 0.01057 -2.17823 D46 -2.16029 0.00012 0.00000 0.00559 0.00572 -2.15457 D47 1.94875 -0.00006 0.00000 0.00165 0.00169 1.95044 D48 1.23732 -0.00011 0.00000 -0.00092 -0.00080 1.23652 D49 -2.91371 0.00011 0.00000 0.00525 0.00554 -2.90817 D50 -0.90171 0.00026 0.00000 0.00193 0.00206 -0.89965 D51 -3.06434 0.00007 0.00000 0.00642 0.00631 -3.05802 D52 -0.93219 0.00029 0.00000 0.01258 0.01266 -0.91953 D53 1.07982 0.00044 0.00000 0.00927 0.00918 1.08899 D54 -0.37485 0.00021 0.00000 0.00254 0.00276 -0.37209 D55 -1.98598 0.00060 0.00000 0.00937 0.00975 -1.97623 D56 1.62412 0.00064 0.00000 -0.02322 -0.02304 1.60109 D57 0.47102 -0.00001 0.00000 -0.00205 -0.00207 0.46895 D58 2.08724 -0.00038 0.00000 -0.01719 -0.01733 2.06991 D59 -1.52370 -0.00050 0.00000 0.01605 0.01607 -1.50763 D60 -0.36399 -0.00014 0.00000 -0.00238 -0.00245 -0.36644 D61 -0.00499 0.00038 0.00000 0.00260 0.00269 -0.00230 D62 -1.76154 -0.00034 0.00000 -0.03673 -0.03661 -1.79815 D63 1.76602 0.00024 0.00000 0.02355 0.02340 1.78942 D64 -2.18713 -0.00003 0.00000 0.02429 0.02424 -2.16289 D65 -1.82813 0.00049 0.00000 0.02927 0.02938 -1.79875 D66 2.69851 -0.00023 0.00000 -0.01007 -0.00992 2.68859 D67 -0.05711 0.00035 0.00000 0.05022 0.05008 -0.00703 D68 1.45065 -0.00013 0.00000 -0.01394 -0.01397 1.43668 D69 1.80965 0.00039 0.00000 -0.00895 -0.00883 1.80082 D70 0.05311 -0.00033 0.00000 -0.04829 -0.04813 0.00498 D71 -2.70252 0.00025 0.00000 0.01199 0.01188 -2.69064 Item Value Threshold Converged? Maximum Force 0.008358 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 0.069099 0.001800 NO RMS Displacement 0.015904 0.001200 NO Predicted change in Energy=-2.776642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.667908 1.232865 0.052615 2 1 0 -3.369123 0.409919 -0.056550 3 1 0 -1.630385 0.930564 0.140683 4 6 0 -3.096872 2.448740 0.569328 5 1 0 -4.157313 2.586646 0.771929 6 6 0 -2.266587 3.586118 0.584697 7 1 0 -2.723788 4.549795 0.801389 8 6 0 -0.971291 3.558814 0.085407 9 1 0 -0.368699 2.660494 0.158188 10 1 0 -0.399952 4.478967 -0.001975 11 6 0 -2.126711 1.779771 -2.070203 12 1 0 -1.699318 0.794696 -2.235532 13 1 0 -3.172529 1.875252 -2.338438 14 6 0 -1.303707 2.903475 -2.060077 15 1 0 -1.707711 3.876346 -2.315733 16 1 0 -0.233357 2.795793 -2.210842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086674 0.000000 3 H 1.084249 1.825701 0.000000 4 C 1.389012 2.150031 2.153876 0.000000 5 H 2.137396 2.458812 3.086494 1.088393 0.000000 6 C 2.445806 3.422721 2.766562 1.408274 2.146822 7 H 3.400854 4.276808 3.838085 2.146503 2.431012 8 C 2.879171 3.960466 2.710196 2.446332 3.401053 9 H 2.708437 3.756826 2.141218 2.767093 3.838714 10 H 3.960275 5.037470 3.758388 3.423680 4.277566 11 C 2.257955 2.734023 2.419816 2.890650 3.584983 12 H 2.523049 2.772050 2.381094 3.543481 4.277574 13 H 2.526745 2.718982 3.068662 2.964746 3.339201 14 C 3.019181 3.807609 2.973625 3.214965 4.032828 15 H 3.676825 4.458735 3.836351 3.505910 4.146991 16 H 3.673285 4.490701 3.310655 4.006184 4.933365 6 7 8 9 10 6 C 0.000000 7 H 1.088422 0.000000 8 C 1.388463 2.136802 0.000000 9 H 2.154221 3.087007 1.084156 0.000000 10 H 2.150741 2.459801 1.086621 1.825780 0.000000 11 C 3.214179 4.034300 3.024342 2.971870 3.813781 12 H 4.008431 4.936922 3.682001 3.313857 4.500109 13 H 3.506068 4.148863 3.681692 3.835520 4.463807 14 C 2.896199 3.593742 2.267834 2.419501 2.744947 15 H 2.968008 3.346998 2.531524 3.064561 2.725227 16 H 3.545938 4.283959 2.529724 2.376748 2.782072 11 12 13 14 15 11 C 0.000000 12 H 1.086449 0.000000 13 H 1.083883 1.829903 0.000000 14 C 1.392893 2.152730 2.151098 0.000000 15 H 2.152086 3.082706 2.480038 1.084000 0.000000 16 H 2.153339 2.480734 3.082598 1.086266 1.830933 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 0.427838 1.440979 0.492736 2 1 0 0.360210 2.519729 0.380555 3 1 0 0.113827 1.069345 1.461696 4 6 0 1.315979 0.714268 -0.289856 5 1 0 1.867584 1.231016 -1.072993 6 6 0 1.328241 -0.693953 -0.290402 7 1 0 1.891317 -1.199880 -1.072480 8 6 0 0.454585 -1.438067 0.491166 9 1 0 0.127434 -1.071826 1.457723 10 1 0 0.404090 -2.517549 0.377529 11 6 0 -1.573905 0.686188 -0.229535 12 1 0 -2.085152 1.226859 0.562092 13 1 0 -1.470444 1.229874 -1.161471 14 6 0 -1.567300 -0.706689 -0.230037 15 1 0 -1.454129 -1.250110 -1.161134 16 1 0 -2.067367 -1.253811 0.564045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3247087 3.4717668 2.2580112 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8645387010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999236 0.003178 0.001986 0.038900 Ang= 4.48 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494547700 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0062 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 -0.000078648 0.000032823 0.000137158 2 1 0.000040645 -0.000040076 -0.000048463 3 1 0.000035972 -0.000039342 -0.000157557 4 6 0.000165472 0.000145094 -0.000091741 5 1 0.000008982 0.000029117 0.000041813 6 6 -0.000271263 0.000015156 0.000179794 7 1 -0.000018238 0.000017743 -0.000044977 8 6 0.000092016 -0.000215123 -0.000209152 9 1 0.000040704 0.000021058 0.000030953 10 1 -0.000031793 0.000019057 0.000030901 11 6 0.000128398 -0.000084617 -0.000108466 12 1 0.000025275 0.000032528 0.000087875 13 1 -0.000133532 0.000045040 -0.000011180 14 6 -0.000029394 0.000050489 0.000274831 15 1 0.000015238 -0.000034428 -0.000060961 16 1 0.000010165 0.000005480 -0.000050827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274831 RMS 0.000100330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168846 RMS 0.000031764 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 22 23 24 25 26 27 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02591 0.00095 0.00427 0.00534 0.01010 Eigenvalues --- 0.01138 0.01189 0.01385 0.01593 0.01681 Eigenvalues --- 0.01938 0.02064 0.02203 0.02661 0.02988 Eigenvalues --- 0.03094 0.03716 0.04253 0.04585 0.04819 Eigenvalues --- 0.05250 0.05698 0.06068 0.06419 0.07192 Eigenvalues --- 0.09211 0.10083 0.12267 0.29368 0.29883 Eigenvalues --- 0.31540 0.33218 0.34154 0.34298 0.36071 Eigenvalues --- 0.37229 0.37572 0.37699 0.39406 0.45684 Eigenvalues --- 0.48066 0.53476 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D8 D38 1 0.53593 0.42894 0.21852 -0.17922 0.17465 D9 D42 D66 D2 D71 1 -0.16592 0.15656 0.15245 0.14448 -0.14166 RFO step: Lambda0=3.588212662D-07 Lambda=-4.60097731D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177721 RMS(Int)= 0.00000428 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05352 0.00001 0.00000 -0.00003 -0.00003 2.05348 R2 2.04893 0.00004 0.00000 -0.00004 -0.00003 2.04890 R3 2.62485 0.00006 0.00000 -0.00050 -0.00050 2.62435 R4 4.26692 -0.00001 0.00000 0.01071 0.01070 4.27762 R5 4.49962 -0.00007 0.00000 -0.00714 -0.00714 4.49248 R6 2.05677 0.00000 0.00000 0.00005 0.00005 2.05682 R7 2.66125 -0.00017 0.00000 -0.00029 -0.00028 2.66097 R8 5.60256 0.00003 0.00000 0.00500 0.00500 5.60756 R9 2.05682 0.00001 0.00000 0.00000 0.00000 2.05682 R10 2.62381 0.00011 0.00000 0.00032 0.00032 2.62414 R11 5.47302 0.00002 0.00000 -0.00498 -0.00499 5.46804 R12 5.60872 0.00001 0.00000 -0.00151 -0.00151 5.60721 R13 2.04876 0.00001 0.00000 0.00009 0.00009 2.04885 R14 2.05342 0.00000 0.00000 0.00005 0.00005 2.05347 R15 4.28559 -0.00010 0.00000 -0.00876 -0.00876 4.27682 R16 2.05309 -0.00002 0.00000 -0.00015 -0.00015 2.05294 R17 2.04824 0.00010 0.00000 0.00026 0.00026 2.04850 R18 2.63219 -0.00004 0.00000 -0.00008 -0.00008 2.63210 R19 2.04846 -0.00002 0.00000 0.00004 0.00004 2.04851 R20 2.05275 0.00002 0.00000 0.00011 0.00011 2.05285 A1 1.99818 -0.00003 0.00000 0.00001 0.00001 1.99819 A2 2.09555 0.00003 0.00000 0.00119 0.00119 2.09674 A3 1.81692 -0.00002 0.00000 0.00114 0.00114 1.81807 A4 2.10524 0.00002 0.00000 0.00138 0.00136 2.10660 A5 1.48523 -0.00003 0.00000 -0.00581 -0.00581 1.47942 A6 1.78415 0.00000 0.00000 -0.00152 -0.00152 1.78262 A7 1.47781 0.00002 0.00000 0.00660 0.00660 1.48441 A8 2.07265 0.00002 0.00000 -0.00003 -0.00003 2.07262 A9 2.12816 0.00002 0.00000 0.00090 0.00090 2.12906 A10 1.01656 0.00000 0.00000 0.00079 0.00080 1.01735 A11 2.06017 -0.00004 0.00000 -0.00042 -0.00042 2.05975 A12 1.75403 -0.00001 0.00000 0.00302 0.00302 1.75706 A13 1.75379 0.00003 0.00000 -0.00159 -0.00159 1.75220 A14 2.05962 0.00002 0.00000 0.00011 0.00011 2.05973 A15 2.12964 -0.00007 0.00000 -0.00045 -0.00045 2.12919 A16 1.56648 0.00000 0.00000 0.00189 0.00189 1.56837 A17 1.75110 -0.00001 0.00000 0.00164 0.00164 1.75274 A18 2.07245 0.00005 0.00000 0.00005 0.00005 2.07250 A19 2.12957 -0.00001 0.00000 -0.00221 -0.00221 2.12736 A20 1.75898 0.00000 0.00000 -0.00237 -0.00237 1.75661 A21 1.01790 -0.00001 0.00000 -0.00070 -0.00070 1.01720 A22 2.10677 0.00006 0.00000 -0.00024 -0.00025 2.10652 A23 2.09761 -0.00008 0.00000 -0.00104 -0.00104 2.09656 A24 1.99853 0.00000 0.00000 -0.00021 -0.00021 1.99831 A25 1.47620 0.00003 0.00000 0.00377 0.00377 1.47997 A26 1.81903 0.00000 0.00000 -0.00127 -0.00127 1.81776 A27 1.58854 0.00001 0.00000 -0.00183 -0.00183 1.58671 A28 1.59353 -0.00001 0.00000 -0.00178 -0.00177 1.59176 A29 1.90730 -0.00002 0.00000 -0.00193 -0.00193 1.90537 A30 2.00621 0.00002 0.00000 0.00084 0.00084 2.00704 A31 2.09455 0.00000 0.00000 0.00067 0.00067 2.09522 A32 2.09537 -0.00001 0.00000 0.00095 0.00095 2.09631 A33 1.37738 0.00001 0.00000 0.00249 0.00249 1.37987 A34 1.31780 -0.00001 0.00000 0.00068 0.00068 1.31848 A35 1.57115 0.00001 0.00000 0.00229 0.00229 1.57343 A36 2.06883 0.00003 0.00000 0.00090 0.00090 2.06973 A37 1.90351 0.00000 0.00000 0.00195 0.00195 1.90546 A38 1.58920 0.00004 0.00000 0.00256 0.00256 1.59176 A39 1.58632 0.00000 0.00000 0.00034 0.00035 1.58666 A40 2.09683 -0.00002 0.00000 -0.00063 -0.00063 2.09620 A41 2.09580 0.00000 0.00000 -0.00074 -0.00075 2.09506 A42 2.00807 0.00000 0.00000 -0.00075 -0.00075 2.00732 D1 1.43390 -0.00003 0.00000 -0.00070 -0.00070 1.43320 D2 -2.13687 0.00003 0.00000 0.00579 0.00579 -2.13108 D3 -0.36861 0.00001 0.00000 0.00065 0.00064 -0.36797 D4 -0.09831 0.00001 0.00000 0.00337 0.00337 -0.09494 D5 -3.01056 0.00000 0.00000 0.00112 0.00112 -3.00944 D6 -1.57377 0.00003 0.00000 -0.00113 -0.00113 -1.57490 D7 -2.78701 -0.00003 0.00000 -0.00319 -0.00320 -2.79021 D8 0.58392 -0.00004 0.00000 -0.00544 -0.00545 0.57848 D9 2.02072 -0.00001 0.00000 -0.00770 -0.00770 2.01301 D10 1.89875 0.00000 0.00000 0.00429 0.00429 1.90304 D11 -1.01350 -0.00001 0.00000 0.00204 0.00204 -1.01146 D12 0.42329 0.00002 0.00000 -0.00022 -0.00022 0.42308 D13 -1.08542 0.00002 0.00000 -0.00198 -0.00198 -1.08740 D14 0.92142 0.00003 0.00000 -0.00125 -0.00125 0.92018 D15 3.06110 0.00002 0.00000 -0.00146 -0.00146 3.05965 D16 0.90497 -0.00002 0.00000 -0.00332 -0.00332 0.90165 D17 2.91182 -0.00001 0.00000 -0.00259 -0.00259 2.90922 D18 -1.23169 -0.00002 0.00000 -0.00280 -0.00280 -1.23449 D19 3.00458 -0.00001 0.00000 -0.00312 -0.00312 3.00146 D20 -1.27176 0.00000 0.00000 -0.00239 -0.00239 -1.27415 D21 0.86792 -0.00001 0.00000 -0.00260 -0.00260 0.86532 D22 0.86376 -0.00002 0.00000 -0.00009 -0.00010 0.86366 D23 2.91688 -0.00001 0.00000 -0.00111 -0.00111 2.91576 D24 -0.00066 0.00000 0.00000 0.00040 0.00040 -0.00026 D25 0.70485 -0.00001 0.00000 0.00025 0.00024 0.70509 D26 1.02843 -0.00001 0.00000 0.00066 0.00066 1.02909 D27 0.00305 -0.00003 0.00000 -0.00339 -0.00339 -0.00034 D28 -2.91448 -0.00002 0.00000 -0.00188 -0.00188 -2.91636 D29 -2.20897 -0.00002 0.00000 -0.00204 -0.00204 -2.21101 D30 -1.88539 -0.00002 0.00000 -0.00162 -0.00162 -1.88702 D31 1.88748 -0.00003 0.00000 -0.00093 -0.00093 1.88655 D32 -1.03005 -0.00002 0.00000 0.00058 0.00058 -1.02947 D33 -0.32455 -0.00002 0.00000 0.00042 0.00042 -0.32412 D34 -0.00097 -0.00003 0.00000 0.00084 0.00084 -0.00013 D35 -1.04278 0.00001 0.00000 -0.00353 -0.00352 -1.04630 D36 -3.09233 -0.00001 0.00000 -0.00159 -0.00159 -3.09392 D37 1.07264 0.00002 0.00000 -0.00162 -0.00161 1.07102 D38 -0.57554 -0.00001 0.00000 -0.00321 -0.00321 -0.57874 D39 3.00874 0.00002 0.00000 0.00077 0.00077 3.00951 D40 2.79170 0.00000 0.00000 -0.00169 -0.00169 2.79001 D41 0.09279 0.00003 0.00000 0.00228 0.00228 0.09507 D42 -2.00853 -0.00004 0.00000 -0.00529 -0.00528 -2.01382 D43 1.57574 -0.00001 0.00000 -0.00131 -0.00131 1.57443 D44 -0.00006 0.00001 0.00000 0.00030 0.00030 0.00024 D45 -2.17823 0.00000 0.00000 -0.00066 -0.00067 -2.17890 D46 -2.15457 -0.00001 0.00000 -0.00035 -0.00035 -2.15492 D47 1.95044 -0.00002 0.00000 -0.00131 -0.00131 1.94913 D48 1.23652 0.00000 0.00000 -0.00171 -0.00171 1.23480 D49 -2.90817 0.00000 0.00000 -0.00084 -0.00084 -2.90901 D50 -0.89965 0.00000 0.00000 -0.00152 -0.00151 -0.90117 D51 -3.05802 0.00001 0.00000 -0.00106 -0.00106 -3.05909 D52 -0.91953 0.00000 0.00000 -0.00019 -0.00019 -0.91971 D53 1.08899 0.00001 0.00000 -0.00086 -0.00086 1.08813 D54 -0.37209 0.00000 0.00000 0.00079 0.00080 -0.37129 D55 -1.97623 0.00000 0.00000 0.00358 0.00358 -1.97265 D56 1.60109 -0.00002 0.00000 -0.00248 -0.00248 1.59861 D57 0.46895 0.00001 0.00000 -0.00010 -0.00010 0.46885 D58 2.06991 0.00002 0.00000 -0.00291 -0.00292 2.06699 D59 -1.50763 0.00004 0.00000 0.00307 0.00307 -1.50455 D60 -0.36644 -0.00001 0.00000 0.00108 0.00108 -0.36536 D61 -0.00230 0.00003 0.00000 0.00209 0.00209 -0.00021 D62 -1.79815 -0.00002 0.00000 -0.00214 -0.00214 -1.80028 D63 1.78942 0.00003 0.00000 0.00347 0.00347 1.79289 D64 -2.16289 -0.00001 0.00000 0.00435 0.00435 -2.15854 D65 -1.79875 0.00003 0.00000 0.00536 0.00536 -1.79339 D66 2.68859 -0.00001 0.00000 0.00113 0.00113 2.68973 D67 -0.00703 0.00003 0.00000 0.00674 0.00674 -0.00029 D68 1.43668 -0.00003 0.00000 -0.00199 -0.00199 1.43469 D69 1.80082 0.00000 0.00000 -0.00098 -0.00098 1.79984 D70 0.00498 -0.00004 0.00000 -0.00521 -0.00521 -0.00023 D71 -2.69064 0.00000 0.00000 0.00040 0.00040 -2.69024 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006876 0.001800 NO RMS Displacement 0.001777 0.001200 NO Predicted change in Energy=-2.121553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.669840 1.231848 0.055209 2 1 0 -3.371274 0.409070 -0.053649 3 1 0 -1.631871 0.929584 0.137769 4 6 0 -3.097058 2.448697 0.570360 5 1 0 -4.156943 2.587235 0.775567 6 6 0 -2.266593 3.585779 0.583948 7 1 0 -2.723533 4.550013 0.798706 8 6 0 -0.971649 3.557105 0.083351 9 1 0 -0.368690 2.659236 0.159291 10 1 0 -0.400420 4.477314 -0.004510 11 6 0 -2.125063 1.780615 -2.072241 12 1 0 -1.696375 0.795748 -2.234902 13 1 0 -3.171261 1.874711 -2.340046 14 6 0 -1.303459 2.905249 -2.058389 15 1 0 -1.708160 3.877444 -2.315603 16 1 0 -0.233063 2.798607 -2.209976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086657 0.000000 3 H 1.084231 1.825678 0.000000 4 C 1.388747 2.150502 2.154440 0.000000 5 H 2.137163 2.459528 3.087164 1.088420 0.000000 6 C 2.446051 3.423205 2.767186 1.408124 2.146446 7 H 3.400866 4.277088 3.838758 2.146437 2.430575 8 C 2.879491 3.960694 2.709746 2.446040 3.400870 9 H 2.709901 3.758205 2.141912 2.767183 3.838730 10 H 3.960667 5.037758 3.758072 3.423101 4.276960 11 C 2.263619 2.740236 2.419015 2.893864 3.590151 12 H 2.526346 2.777170 2.377318 3.544524 4.280975 13 H 2.530206 2.723182 3.066358 2.967394 3.344593 14 C 3.022345 3.811267 2.972241 3.214928 4.034206 15 H 3.680321 4.462288 3.835979 3.507014 4.149279 16 H 3.677456 4.495332 3.310864 4.006891 4.935077 6 7 8 9 10 6 C 0.000000 7 H 1.088422 0.000000 8 C 1.388633 2.136983 0.000000 9 H 2.154264 3.086936 1.084203 0.000000 10 H 2.150284 2.459125 1.086649 1.825718 0.000000 11 C 3.214652 4.033617 3.022062 2.972635 3.810786 12 H 4.006911 4.934808 3.677583 3.311721 4.495340 13 H 3.506553 4.148429 3.679890 3.836218 4.461595 14 C 2.893561 3.589548 2.263198 2.419178 2.739579 15 H 2.967207 3.343988 2.529831 3.066482 2.722348 16 H 3.544135 4.280424 2.525901 2.377234 2.776715 11 12 13 14 15 11 C 0.000000 12 H 1.086368 0.000000 13 H 1.084021 1.830438 0.000000 14 C 1.392848 2.153029 2.151748 0.000000 15 H 2.151680 3.082776 2.480363 1.084023 0.000000 16 H 2.152893 2.480595 3.082776 1.086324 1.830562 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 0.442244 1.439636 0.491922 2 1 0 0.383736 2.518817 0.378918 3 1 0 0.120079 1.070940 1.459305 4 6 0 1.322648 0.703458 -0.290094 5 1 0 1.880740 1.214357 -1.072510 6 6 0 1.321744 -0.704665 -0.290136 7 1 0 1.878921 -1.216217 -1.072780 8 6 0 0.440740 -1.439854 0.491931 9 1 0 0.119511 -1.070972 1.459523 10 1 0 0.381106 -2.518940 0.378689 11 6 0 -1.570583 0.697049 -0.229927 12 1 0 -2.075301 1.241389 0.563262 13 1 0 -1.462564 1.240621 -1.161573 14 6 0 -1.571171 -0.695799 -0.229638 15 1 0 -1.463817 -1.239742 -1.161146 16 1 0 -2.076148 -1.239206 0.563965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3243640 3.4711294 2.2576089 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8556049605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000374 -0.000021 0.004017 Ang= 0.46 deg. Keep R1 ints in memory in canonical form, NReq=4784808. 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(RB3LYP) = -234.494549672 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0062 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 0.000051004 0.000044303 -0.000019558 2 1 -0.000002999 0.000006456 0.000001481 3 1 -0.000018566 0.000000795 -0.000007389 4 6 -0.000017820 -0.000032410 0.000032503 5 1 -0.000002809 -0.000002538 -0.000021347 6 6 -0.000082221 0.000045641 0.000084984 7 1 -0.000007548 0.000000683 -0.000007033 8 6 0.000042132 -0.000040444 -0.000045735 9 1 0.000014409 0.000001304 -0.000021168 10 1 0.000011957 -0.000004569 -0.000001153 11 6 0.000041691 0.000006228 -0.000015497 12 1 0.000011828 0.000021889 0.000017651 13 1 -0.000001238 0.000032041 0.000003560 14 6 -0.000037899 -0.000073847 0.000003826 15 1 -0.000011302 -0.000005941 0.000003064 16 1 0.000009382 0.000000409 -0.000008189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084984 RMS 0.000029585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091852 RMS 0.000013759 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 22 23 24 25 26 27 28 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02534 0.00108 0.00421 0.00494 0.01014 Eigenvalues --- 0.01081 0.01189 0.01383 0.01587 0.01660 Eigenvalues --- 0.01930 0.02063 0.02181 0.02649 0.03011 Eigenvalues --- 0.03091 0.03719 0.04247 0.04588 0.04817 Eigenvalues --- 0.05270 0.05726 0.06070 0.06410 0.07195 Eigenvalues --- 0.09232 0.10101 0.12309 0.29705 0.29973 Eigenvalues --- 0.31545 0.33311 0.34154 0.34313 0.36096 Eigenvalues --- 0.37229 0.37573 0.37699 0.39406 0.45714 Eigenvalues --- 0.48086 0.53557 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D8 D38 1 0.53961 0.42432 0.22670 -0.17894 0.17750 D9 D42 D66 D2 D71 1 -0.16458 0.16159 0.15207 0.14240 -0.14213 RFO step: Lambda0=1.673165106D-08 Lambda=-2.11885497D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031449 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R2 2.04890 -0.00001 0.00000 -0.00009 -0.00009 2.04881 R3 2.62435 -0.00001 0.00000 -0.00001 -0.00001 2.62434 R4 4.27762 0.00000 0.00000 -0.00010 -0.00010 4.27752 R5 4.49248 -0.00001 0.00000 -0.00096 -0.00096 4.49152 R6 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05681 R7 2.66097 -0.00001 0.00000 0.00015 0.00015 2.66112 R8 5.60756 0.00000 0.00000 0.00077 0.00077 5.60833 R9 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05681 R10 2.62414 0.00007 0.00000 0.00018 0.00018 2.62431 R11 5.46804 0.00003 0.00000 0.00101 0.00101 5.46904 R12 5.60721 0.00001 0.00000 0.00072 0.00072 5.60793 R13 2.04885 0.00001 0.00000 -0.00001 -0.00001 2.04884 R14 2.05347 0.00000 0.00000 0.00002 0.00002 2.05349 R15 4.27682 -0.00003 0.00000 0.00046 0.00046 4.27729 R16 2.05294 -0.00002 0.00000 -0.00005 -0.00005 2.05289 R17 2.04850 0.00000 0.00000 -0.00002 -0.00002 2.04848 R18 2.63210 -0.00009 0.00000 -0.00023 -0.00023 2.63187 R19 2.04851 0.00000 0.00000 -0.00007 -0.00007 2.04844 R20 2.05285 0.00001 0.00000 0.00001 0.00001 2.05287 A1 1.99819 0.00000 0.00000 0.00003 0.00003 1.99822 A2 2.09674 -0.00002 0.00000 -0.00018 -0.00018 2.09656 A3 1.81807 -0.00001 0.00000 -0.00024 -0.00024 1.81782 A4 2.10660 0.00001 0.00000 0.00011 0.00011 2.10671 A5 1.47942 0.00000 0.00000 -0.00005 -0.00005 1.47937 A6 1.78262 0.00002 0.00000 0.00039 0.00039 1.78301 A7 1.48441 0.00001 0.00000 0.00031 0.00031 1.48472 A8 2.07262 0.00000 0.00000 -0.00008 -0.00008 2.07254 A9 2.12906 -0.00002 0.00000 -0.00008 -0.00008 2.12898 A10 1.01735 0.00000 0.00000 -0.00037 -0.00037 1.01698 A11 2.05975 0.00001 0.00000 0.00008 0.00008 2.05983 A12 1.75706 0.00000 0.00000 -0.00024 -0.00024 1.75682 A13 1.75220 -0.00001 0.00000 0.00022 0.00022 1.75242 A14 2.05973 0.00001 0.00000 0.00013 0.00013 2.05986 A15 2.12919 -0.00003 0.00000 -0.00026 -0.00026 2.12893 A16 1.56837 -0.00001 0.00000 -0.00021 -0.00021 1.56816 A17 1.75274 -0.00001 0.00000 -0.00040 -0.00040 1.75234 A18 2.07250 0.00002 0.00000 0.00006 0.00006 2.07256 A19 2.12736 0.00000 0.00000 -0.00001 -0.00001 2.12735 A20 1.75661 0.00000 0.00000 0.00006 0.00006 1.75667 A21 1.01720 -0.00001 0.00000 0.00000 0.00000 1.01720 A22 2.10652 0.00003 0.00000 0.00031 0.00031 2.10683 A23 2.09656 -0.00001 0.00000 0.00003 0.00003 2.09660 A24 1.99831 -0.00001 0.00000 -0.00015 -0.00015 1.99816 A25 1.47997 -0.00001 0.00000 -0.00061 -0.00061 1.47936 A26 1.81776 0.00000 0.00000 -0.00012 -0.00012 1.81764 A27 1.58671 0.00001 0.00000 -0.00010 -0.00010 1.58661 A28 1.59176 0.00000 0.00000 -0.00010 -0.00010 1.59166 A29 1.90537 0.00000 0.00000 0.00006 0.00006 1.90542 A30 2.00704 0.00001 0.00000 0.00038 0.00038 2.00742 A31 2.09522 -0.00001 0.00000 -0.00016 -0.00016 2.09506 A32 2.09631 0.00000 0.00000 -0.00013 -0.00013 2.09619 A33 1.37987 0.00000 0.00000 0.00033 0.00033 1.38020 A34 1.31848 0.00001 0.00000 -0.00002 -0.00002 1.31847 A35 1.57343 0.00001 0.00000 0.00009 0.00009 1.57352 A36 2.06973 0.00000 0.00000 -0.00023 -0.00023 2.06950 A37 1.90546 0.00001 0.00000 -0.00015 -0.00015 1.90531 A38 1.59176 0.00000 0.00000 0.00013 0.00013 1.59189 A39 1.58666 -0.00001 0.00000 -0.00018 -0.00018 1.58648 A40 2.09620 -0.00001 0.00000 -0.00004 -0.00004 2.09616 A41 2.09506 0.00000 0.00000 0.00011 0.00011 2.09517 A42 2.00732 0.00001 0.00000 0.00002 0.00002 2.00734 D1 1.43320 0.00000 0.00000 -0.00011 -0.00011 1.43309 D2 -2.13108 -0.00001 0.00000 -0.00025 -0.00025 -2.13134 D3 -0.36797 0.00000 0.00000 0.00017 0.00017 -0.36780 D4 -0.09494 -0.00001 0.00000 -0.00030 -0.00030 -0.09524 D5 -3.00944 0.00000 0.00000 0.00009 0.00009 -3.00935 D6 -1.57490 0.00000 0.00000 0.00019 0.00019 -1.57472 D7 -2.79021 0.00000 0.00000 -0.00021 -0.00021 -2.79041 D8 0.57848 0.00001 0.00000 0.00019 0.00019 0.57866 D9 2.01301 0.00001 0.00000 0.00028 0.00028 2.01329 D10 1.90304 -0.00001 0.00000 -0.00041 -0.00041 1.90263 D11 -1.01146 0.00000 0.00000 -0.00001 -0.00001 -1.01147 D12 0.42308 0.00000 0.00000 0.00008 0.00008 0.42315 D13 -1.08740 -0.00001 0.00000 -0.00079 -0.00079 -1.08819 D14 0.92018 0.00001 0.00000 -0.00042 -0.00042 0.91976 D15 3.05965 0.00000 0.00000 -0.00059 -0.00059 3.05906 D16 0.90165 -0.00001 0.00000 -0.00078 -0.00078 0.90087 D17 2.90922 0.00001 0.00000 -0.00040 -0.00040 2.90882 D18 -1.23449 0.00001 0.00000 -0.00057 -0.00057 -1.23506 D19 3.00146 0.00000 0.00000 -0.00066 -0.00066 3.00080 D20 -1.27415 0.00002 0.00000 -0.00029 -0.00029 -1.27444 D21 0.86532 0.00002 0.00000 -0.00045 -0.00045 0.86487 D22 0.86366 0.00000 0.00000 -0.00061 -0.00061 0.86305 D23 2.91576 -0.00001 0.00000 -0.00007 -0.00007 2.91570 D24 -0.00026 0.00000 0.00000 0.00027 0.00027 0.00001 D25 0.70509 -0.00001 0.00000 0.00004 0.00004 0.70513 D26 1.02909 -0.00001 0.00000 0.00006 0.00006 1.02915 D27 -0.00034 0.00000 0.00000 0.00035 0.00034 0.00001 D28 -2.91636 0.00001 0.00000 0.00068 0.00068 -2.91568 D29 -2.21101 0.00000 0.00000 0.00045 0.00045 -2.21056 D30 -1.88702 0.00000 0.00000 0.00047 0.00047 -1.88654 D31 1.88655 0.00000 0.00000 0.00023 0.00023 1.88677 D32 -1.02947 0.00001 0.00000 0.00056 0.00056 -1.02891 D33 -0.32412 0.00000 0.00000 0.00033 0.00033 -0.32379 D34 -0.00013 0.00000 0.00000 0.00035 0.00035 0.00022 D35 -1.04630 0.00002 0.00000 -0.00013 -0.00013 -1.04644 D36 -3.09392 0.00001 0.00000 -0.00022 -0.00022 -3.09414 D37 1.07102 0.00000 0.00000 -0.00030 -0.00030 1.07072 D38 -0.57874 0.00000 0.00000 0.00028 0.00028 -0.57846 D39 3.00951 -0.00001 0.00000 -0.00018 -0.00018 3.00932 D40 2.79001 0.00001 0.00000 0.00061 0.00061 2.79062 D41 0.09507 0.00001 0.00000 0.00014 0.00014 0.09522 D42 -2.01382 0.00000 0.00000 0.00065 0.00065 -2.01316 D43 1.57443 -0.00001 0.00000 0.00019 0.00019 1.57462 D44 0.00024 0.00000 0.00000 -0.00048 -0.00048 -0.00024 D45 -2.17890 0.00000 0.00000 -0.00058 -0.00058 -2.17948 D46 -2.15492 0.00000 0.00000 -0.00047 -0.00047 -2.15539 D47 1.94913 0.00000 0.00000 -0.00058 -0.00058 1.94855 D48 1.23480 0.00000 0.00000 -0.00030 -0.00030 1.23450 D49 -2.90901 0.00000 0.00000 -0.00033 -0.00033 -2.90934 D50 -0.90117 0.00001 0.00000 -0.00031 -0.00031 -0.90147 D51 -3.05909 -0.00001 0.00000 -0.00060 -0.00060 -3.05969 D52 -0.91971 -0.00001 0.00000 -0.00063 -0.00063 -0.92034 D53 1.08813 -0.00001 0.00000 -0.00061 -0.00061 1.08752 D54 -0.37129 0.00000 0.00000 0.00020 0.00020 -0.37110 D55 -1.97265 0.00000 0.00000 0.00035 0.00035 -1.97230 D56 1.59861 0.00000 0.00000 0.00016 0.00016 1.59877 D57 0.46885 -0.00001 0.00000 -0.00007 -0.00007 0.46879 D58 2.06699 0.00000 0.00000 -0.00021 -0.00021 2.06677 D59 -1.50455 -0.00001 0.00000 -0.00004 -0.00004 -1.50459 D60 -0.36536 0.00000 0.00000 0.00046 0.00046 -0.36490 D61 -0.00021 0.00001 0.00000 0.00056 0.00056 0.00035 D62 -1.80028 0.00001 0.00000 0.00052 0.00052 -1.79976 D63 1.79289 0.00001 0.00000 0.00029 0.00029 1.79318 D64 -2.15854 0.00000 0.00000 0.00063 0.00063 -2.15791 D65 -1.79339 0.00001 0.00000 0.00073 0.00073 -1.79266 D66 2.68973 0.00000 0.00000 0.00069 0.00069 2.69042 D67 -0.00029 0.00000 0.00000 0.00046 0.00046 0.00017 D68 1.43469 -0.00001 0.00000 0.00031 0.00031 1.43500 D69 1.79984 0.00001 0.00000 0.00041 0.00041 1.80025 D70 -0.00023 0.00000 0.00000 0.00037 0.00037 0.00015 D71 -2.69024 0.00000 0.00000 0.00014 0.00014 -2.69011 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001455 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-9.757835D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0842 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3887 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2636 -DE/DX = 0.0 ! ! R5 R(3,12) 2.3773 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0884 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4081 -DE/DX = 0.0 ! ! R8 R(4,13) 2.9674 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0884 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3886 -DE/DX = 0.0001 ! ! R11 R(6,14) 2.8936 -DE/DX = 0.0 ! ! R12 R(6,15) 2.9672 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0842 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0866 -DE/DX = 0.0 ! ! R15 R(8,14) 2.2632 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0864 -DE/DX = 0.0 ! ! R17 R(11,13) 1.084 -DE/DX = 0.0 ! ! R18 R(11,14) 1.3928 -DE/DX = -0.0001 ! ! R19 R(14,15) 1.084 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4878 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.1344 -DE/DX = 0.0 ! ! A3 A(2,1,11) 104.1675 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6992 -DE/DX = 0.0 ! ! A5 A(3,1,11) 84.7646 -DE/DX = 0.0 ! ! A6 A(4,1,11) 102.1368 -DE/DX = 0.0 ! ! A7 A(1,3,12) 85.0505 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.7526 -DE/DX = 0.0 ! ! A9 A(1,4,6) 121.986 -DE/DX = 0.0 ! ! A10 A(1,4,13) 58.2901 -DE/DX = 0.0 ! ! A11 A(5,4,6) 118.015 -DE/DX = 0.0 ! ! A12 A(5,4,13) 100.672 -DE/DX = 0.0 ! ! A13 A(6,4,13) 100.3937 -DE/DX = 0.0 ! ! A14 A(4,6,7) 118.014 -DE/DX = 0.0 ! ! A15 A(4,6,8) 121.9936 -DE/DX = 0.0 ! ! A16 A(4,6,14) 89.8612 -DE/DX = 0.0 ! ! A17 A(4,6,15) 100.4246 -DE/DX = 0.0 ! ! A18 A(7,6,8) 118.7453 -DE/DX = 0.0 ! ! A19 A(7,6,14) 121.8888 -DE/DX = 0.0 ! ! A20 A(7,6,15) 100.6461 -DE/DX = 0.0 ! ! A21 A(8,6,15) 58.2812 -DE/DX = 0.0 ! ! A22 A(6,8,9) 120.6945 -DE/DX = 0.0 ! ! A23 A(6,8,10) 120.1241 -DE/DX = 0.0 ! ! A24 A(9,8,10) 114.4948 -DE/DX = 0.0 ! ! A25 A(9,8,14) 84.7958 -DE/DX = 0.0 ! ! A26 A(10,8,14) 104.1501 -DE/DX = 0.0 ! ! A27 A(1,11,12) 90.9117 -DE/DX = 0.0 ! ! A28 A(1,11,13) 91.2011 -DE/DX = 0.0 ! ! A29 A(1,11,14) 109.1694 -DE/DX = 0.0 ! ! A30 A(12,11,13) 114.9951 -DE/DX = 0.0 ! ! A31 A(12,11,14) 120.0473 -DE/DX = 0.0 ! ! A32 A(13,11,14) 120.1099 -DE/DX = 0.0 ! ! A33 A(3,12,11) 79.0608 -DE/DX = 0.0 ! ! A34 A(4,13,11) 75.5434 -DE/DX = 0.0 ! ! A35 A(6,14,11) 90.1511 -DE/DX = 0.0 ! ! A36 A(6,14,16) 118.5866 -DE/DX = 0.0 ! ! A37 A(8,14,11) 109.175 -DE/DX = 0.0 ! ! A38 A(8,14,15) 91.2014 -DE/DX = 0.0 ! ! A39 A(8,14,16) 90.909 -DE/DX = 0.0 ! ! A40 A(11,14,15) 120.1033 -DE/DX = 0.0 ! ! A41 A(11,14,16) 120.038 -DE/DX = 0.0 ! ! A42 A(15,14,16) 115.0108 -DE/DX = 0.0 ! ! D1 D(2,1,3,12) 82.1163 -DE/DX = 0.0 ! ! D2 D(4,1,3,12) -122.1021 -DE/DX = 0.0 ! ! D3 D(11,1,3,12) -21.0832 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -5.4396 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -172.4283 -DE/DX = 0.0 ! ! D6 D(2,1,4,13) -90.2354 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) -159.8671 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) 33.1443 -DE/DX = 0.0 ! ! D9 D(3,1,4,13) 115.3372 -DE/DX = 0.0 ! ! D10 D(11,1,4,5) 109.0362 -DE/DX = 0.0 ! ! D11 D(11,1,4,6) -57.9524 -DE/DX = 0.0 ! ! D12 D(11,1,4,13) 24.2405 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) -62.3033 -DE/DX = 0.0 ! ! D14 D(2,1,11,13) 52.7222 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) 175.3047 -DE/DX = 0.0 ! ! D16 D(3,1,11,12) 51.6607 -DE/DX = 0.0 ! ! D17 D(3,1,11,13) 166.6862 -DE/DX = 0.0 ! ! D18 D(3,1,11,14) -70.7312 -DE/DX = 0.0 ! ! D19 D(4,1,11,12) 171.9712 -DE/DX = 0.0 ! ! D20 D(4,1,11,13) -73.0034 -DE/DX = 0.0 ! ! D21 D(4,1,11,14) 49.5792 -DE/DX = 0.0 ! ! D22 D(1,3,12,11) 49.4841 -DE/DX = 0.0 ! ! D23 D(1,4,6,7) 167.061 -DE/DX = 0.0 ! ! D24 D(1,4,6,8) -0.0147 -DE/DX = 0.0 ! ! D25 D(1,4,6,14) 40.3989 -DE/DX = 0.0 ! ! D26 D(1,4,6,15) 58.9624 -DE/DX = 0.0 ! ! D27 D(5,4,6,7) -0.0194 -DE/DX = 0.0 ! ! D28 D(5,4,6,8) -167.0951 -DE/DX = 0.0 ! ! D29 D(5,4,6,14) -126.6816 -DE/DX = 0.0 ! ! D30 D(5,4,6,15) -108.118 -DE/DX = 0.0 ! ! D31 D(13,4,6,7) 108.0912 -DE/DX = 0.0 ! ! D32 D(13,4,6,8) -58.9845 -DE/DX = 0.0 ! ! D33 D(13,4,6,14) -18.571 -DE/DX = 0.0 ! ! D34 D(13,4,6,15) -0.0074 -DE/DX = 0.0 ! ! D35 D(1,4,13,11) -59.9487 -DE/DX = 0.0 ! ! D36 D(5,4,13,11) -177.2686 -DE/DX = 0.0 ! ! D37 D(6,4,13,11) 61.365 -DE/DX = 0.0 ! ! D38 D(4,6,8,9) -33.1596 -DE/DX = 0.0 ! ! D39 D(4,6,8,10) 172.4321 -DE/DX = 0.0 ! ! D40 D(7,6,8,9) 159.8557 -DE/DX = 0.0 ! ! D41 D(7,6,8,10) 5.4474 -DE/DX = 0.0 ! ! D42 D(15,6,8,9) -115.3833 -DE/DX = 0.0 ! ! D43 D(15,6,8,10) 90.2084 -DE/DX = 0.0 ! ! D44 D(4,6,14,11) 0.0139 -DE/DX = 0.0 ! ! D45 D(4,6,14,16) -124.8416 -DE/DX = 0.0 ! ! D46 D(7,6,14,11) -123.4677 -DE/DX = 0.0 ! ! D47 D(7,6,14,16) 111.6768 -DE/DX = 0.0 ! ! D48 D(9,8,14,11) 70.749 -DE/DX = 0.0 ! ! D49 D(9,8,14,15) -166.674 -DE/DX = 0.0 ! ! D50 D(9,8,14,16) -51.633 -DE/DX = 0.0 ! ! D51 D(10,8,14,11) -175.2727 -DE/DX = 0.0 ! ! D52 D(10,8,14,15) -52.6957 -DE/DX = 0.0 ! ! D53 D(10,8,14,16) 62.3453 -DE/DX = 0.0 ! ! D54 D(1,11,12,3) -21.2736 -DE/DX = 0.0 ! ! D55 D(13,11,12,3) -113.0242 -DE/DX = 0.0 ! ! D56 D(14,11,12,3) 91.5934 -DE/DX = 0.0 ! ! D57 D(1,11,13,4) 26.8634 -DE/DX = 0.0 ! ! D58 D(12,11,13,4) 118.4297 -DE/DX = 0.0 ! ! D59 D(14,11,13,4) -86.2046 -DE/DX = 0.0 ! ! D60 D(1,11,14,6) -20.9339 -DE/DX = 0.0 ! ! D61 D(1,11,14,8) -0.0122 -DE/DX = 0.0 ! ! D62 D(1,11,14,15) -103.1485 -DE/DX = 0.0 ! ! D63 D(1,11,14,16) 102.7251 -DE/DX = 0.0 ! ! D64 D(12,11,14,6) -123.6754 -DE/DX = 0.0 ! ! D65 D(12,11,14,8) -102.7538 -DE/DX = 0.0 ! ! D66 D(12,11,14,15) 154.11 -DE/DX = 0.0 ! ! D67 D(12,11,14,16) -0.0164 -DE/DX = 0.0 ! ! D68 D(13,11,14,6) 82.2015 -DE/DX = 0.0 ! ! D69 D(13,11,14,8) 103.1231 -DE/DX = 0.0 ! ! D70 D(13,11,14,15) -0.0131 -DE/DX = 0.0 ! ! D71 D(13,11,14,16) -154.1395 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.669840 1.231848 0.055209 2 1 0 -3.371274 0.409070 -0.053649 3 1 0 -1.631871 0.929584 0.137769 4 6 0 -3.097058 2.448697 0.570360 5 1 0 -4.156943 2.587235 0.775567 6 6 0 -2.266593 3.585779 0.583948 7 1 0 -2.723533 4.550013 0.798706 8 6 0 -0.971649 3.557105 0.083351 9 1 0 -0.368690 2.659236 0.159291 10 1 0 -0.400420 4.477314 -0.004510 11 6 0 -2.125063 1.780615 -2.072241 12 1 0 -1.696375 0.795748 -2.234902 13 1 0 -3.171261 1.874711 -2.340046 14 6 0 -1.303459 2.905249 -2.058389 15 1 0 -1.708160 3.877444 -2.315603 16 1 0 -0.233063 2.798607 -2.209976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086657 0.000000 3 H 1.084231 1.825678 0.000000 4 C 1.388747 2.150502 2.154440 0.000000 5 H 2.137163 2.459528 3.087164 1.088420 0.000000 6 C 2.446051 3.423205 2.767186 1.408124 2.146446 7 H 3.400866 4.277088 3.838758 2.146437 2.430575 8 C 2.879491 3.960694 2.709746 2.446040 3.400870 9 H 2.709901 3.758205 2.141912 2.767183 3.838730 10 H 3.960667 5.037758 3.758072 3.423101 4.276960 11 C 2.263619 2.740236 2.419015 2.893864 3.590151 12 H 2.526346 2.777170 2.377318 3.544524 4.280975 13 H 2.530206 2.723182 3.066358 2.967394 3.344593 14 C 3.022345 3.811267 2.972241 3.214928 4.034206 15 H 3.680321 4.462288 3.835979 3.507014 4.149279 16 H 3.677456 4.495332 3.310864 4.006891 4.935077 6 7 8 9 10 6 C 0.000000 7 H 1.088422 0.000000 8 C 1.388633 2.136983 0.000000 9 H 2.154264 3.086936 1.084203 0.000000 10 H 2.150284 2.459125 1.086649 1.825718 0.000000 11 C 3.214652 4.033617 3.022062 2.972635 3.810786 12 H 4.006911 4.934808 3.677583 3.311721 4.495340 13 H 3.506553 4.148429 3.679890 3.836218 4.461595 14 C 2.893561 3.589548 2.263198 2.419178 2.739579 15 H 2.967207 3.343988 2.529831 3.066482 2.722348 16 H 3.544135 4.280424 2.525901 2.377234 2.776715 11 12 13 14 15 11 C 0.000000 12 H 1.086368 0.000000 13 H 1.084021 1.830438 0.000000 14 C 1.392848 2.153029 2.151748 0.000000 15 H 2.151680 3.082776 2.480363 1.084023 0.000000 16 H 2.152893 2.480595 3.082776 1.086324 1.830562 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 0.442244 1.439636 0.491922 2 1 0 0.383736 2.518817 0.378918 3 1 0 0.120079 1.070940 1.459305 4 6 0 1.322648 0.703458 -0.290094 5 1 0 1.880740 1.214357 -1.072510 6 6 0 1.321744 -0.704665 -0.290136 7 1 0 1.878921 -1.216217 -1.072780 8 6 0 0.440740 -1.439854 0.491931 9 1 0 0.119511 -1.070972 1.459523 10 1 0 0.381106 -2.518940 0.378689 11 6 0 -1.570583 0.697049 -0.229927 12 1 0 -2.075301 1.241389 0.563262 13 1 0 -1.462564 1.240621 -1.161573 14 6 0 -1.571171 -0.695799 -0.229638 15 1 0 -1.463817 -1.239742 -1.161146 16 1 0 -2.076148 -1.239206 0.563965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3243640 3.4711294 2.2576089 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18214 -10.18209 -10.17804 -10.17756 -10.17267 Alpha occ. eigenvalues -- -10.17227 -0.80347 -0.74205 -0.71362 -0.61987 Alpha occ. eigenvalues -- -0.57826 -0.51686 -0.48790 -0.46086 -0.42458 Alpha occ. eigenvalues -- -0.40426 -0.40199 -0.36242 -0.35210 -0.33807 Alpha occ. eigenvalues -- -0.33569 -0.22132 -0.21900 Alpha virt. eigenvalues -- -0.00720 0.02020 0.09538 0.11108 0.12476 Alpha virt. eigenvalues -- 0.14383 0.14515 0.15163 0.17165 0.20269 Alpha virt. eigenvalues -- 0.20455 0.23870 0.24929 0.29234 0.32272 Alpha virt. eigenvalues -- 0.36657 0.43183 0.49348 0.52389 0.54304 Alpha virt. eigenvalues -- 0.56860 0.59025 0.60281 0.64163 0.64749 Alpha virt. eigenvalues -- 0.66485 0.66933 0.70146 0.71161 0.74682 Alpha virt. eigenvalues -- 0.74919 0.84473 0.86507 0.87432 0.87594 Alpha virt. eigenvalues -- 0.91072 0.92642 0.94248 0.97221 0.98072 Alpha virt. eigenvalues -- 0.98814 1.01383 1.06031 1.10710 1.16690 Alpha virt. eigenvalues -- 1.18102 1.22259 1.27125 1.34229 1.56562 Alpha virt. eigenvalues -- 1.90562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.072170 0.360412 0.377147 0.540481 -0.054064 -0.058129 2 H 0.360412 0.593278 -0.042783 -0.028056 -0.006757 0.005959 3 H 0.377147 -0.042783 0.581077 -0.035894 0.004927 -0.012042 4 C 0.540481 -0.028056 -0.035894 4.866975 0.369762 0.518314 5 H -0.054064 -0.006757 0.004927 0.369762 0.612997 -0.040049 6 C -0.058129 0.005959 -0.012042 0.518314 -0.040049 4.867019 7 H 0.005777 -0.000162 0.000042 -0.040048 -0.006861 0.369772 8 C -0.024483 0.000383 0.004521 -0.058129 0.005779 0.540488 9 H 0.004516 -0.000074 0.005453 -0.012044 0.000042 -0.035906 10 H 0.000383 -0.000009 -0.000074 0.005960 -0.000163 -0.028062 11 C 0.095279 -0.005352 -0.014158 -0.014768 0.000584 -0.024004 12 H -0.009158 0.000393 -0.003015 0.000365 -0.000039 0.000511 13 H -0.007448 -0.000881 0.000912 -0.002823 0.000389 0.000435 14 C -0.015389 0.001020 -0.006557 -0.023984 -0.000056 -0.014799 15 H 0.000609 -0.000024 -0.000007 0.000434 -0.000005 -0.002831 16 H 0.000919 -0.000025 0.000450 0.000512 0.000005 0.000367 7 8 9 10 11 12 1 C 0.005777 -0.024483 0.004516 0.000383 0.095279 -0.009158 2 H -0.000162 0.000383 -0.000074 -0.000009 -0.005352 0.000393 3 H 0.000042 0.004521 0.005453 -0.000074 -0.014158 -0.003015 4 C -0.040048 -0.058129 -0.012044 0.005960 -0.014768 0.000365 5 H -0.006861 0.005779 0.000042 -0.000163 0.000584 -0.000039 6 C 0.369772 0.540488 -0.035906 -0.028062 -0.024004 0.000511 7 H 0.613013 -0.054082 0.004930 -0.006765 -0.000056 0.000005 8 C -0.054082 5.072211 0.377161 0.360420 -0.015406 0.000920 9 H 0.004930 0.377161 0.581068 -0.042775 -0.006554 0.000450 10 H -0.006765 0.360420 -0.042775 0.593279 0.001021 -0.000025 11 C -0.000056 -0.015406 -0.006554 0.001021 5.036855 0.377444 12 H 0.000005 0.000920 0.000450 -0.000025 0.377444 0.588250 13 H -0.000005 0.000608 -0.000007 -0.000024 0.383614 -0.041945 14 C 0.000586 0.095278 -0.014165 -0.005361 0.528075 -0.040070 15 H 0.000390 -0.007463 0.000913 -0.000884 -0.035833 0.004611 16 H -0.000039 -0.009165 -0.003016 0.000393 -0.040077 -0.008201 13 14 15 16 1 C -0.007448 -0.015389 0.000609 0.000919 2 H -0.000881 0.001020 -0.000024 -0.000025 3 H 0.000912 -0.006557 -0.000007 0.000450 4 C -0.002823 -0.023984 0.000434 0.000512 5 H 0.000389 -0.000056 -0.000005 0.000005 6 C 0.000435 -0.014799 -0.002831 0.000367 7 H -0.000005 0.000586 0.000390 -0.000039 8 C 0.000608 0.095278 -0.007463 -0.009165 9 H -0.000007 -0.014165 0.000913 -0.003016 10 H -0.000024 -0.005361 -0.000884 0.000393 11 C 0.383614 0.528075 -0.035833 -0.040077 12 H -0.041945 -0.040070 0.004611 -0.008201 13 H 0.569364 -0.035828 -0.008013 0.004612 14 C -0.035828 5.036852 0.383627 0.377448 15 H -0.008013 0.383627 0.569348 -0.041928 16 H 0.004612 0.377448 -0.041928 0.588232 Mulliken charges: 1 1 C -0.289023 2 H 0.122678 3 H 0.140001 4 C -0.087056 5 H 0.113508 6 C -0.087042 7 H 0.113504 8 C -0.289040 9 H 0.140010 10 H 0.122686 11 C -0.266664 12 H 0.129503 13 H 0.137039 14 C -0.266676 15 H 0.137056 16 H 0.129515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026344 4 C 0.026452 6 C 0.026462 8 C -0.026344 11 C -0.000122 14 C -0.000105 Electronic spatial extent (au): = 615.3038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4503 Y= -0.0001 Z= 0.0166 Tot= 0.4506 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8031 YY= -35.7576 ZZ= -36.9118 XY= 0.0026 XZ= -2.5972 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9790 YY= 2.0666 ZZ= 0.9124 XY= 0.0026 XZ= -2.5972 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1442 YYY= 0.0016 ZZZ= 0.2192 XYY= -1.1820 XXY= 0.0018 XXZ= -1.9854 XZZ= -1.1273 YZZ= -0.0014 YYZ= -1.0882 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.3312 YYYY= -315.7208 ZZZZ= -103.2208 XXXY= 0.0140 XXXZ= -17.1049 YYYX= 0.0111 YYYZ= 0.0109 ZZZX= -2.8361 ZZZY= 0.0001 XXYY= -122.5412 XXZZ= -82.9880 YYZZ= -72.2791 XXYZ= 0.0017 YYXZ= -4.2435 ZZXY= 0.0000 N-N= 2.238556049605D+02 E-N=-9.905767989369D+02 KE= 2.330419698077D+02 1|1| IMPERIAL COLLEGE-CHWS-103|FTS|RB3LYP|6-31G|C6H10|SMW415|08-Mar-20 18|0||# opt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31g geom=con nectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.66983 96913,1.2318476355,0.0552094885|H,-3.3712744513,0.4090699406,-0.053648 7781|H,-1.631871449,0.9295842483,0.1377689884|C,-3.097058356,2.4486969 951,0.5703602754|H,-4.1569431925,2.5872351207,0.775567253|C,-2.2665930 399,3.5857787872,0.5839481032|H,-2.7235328008,4.5500126146,0.798706199 1|C,-0.9716486001,3.5571053335,0.0833508853|H,-0.3686896213,2.65923555 ,0.1592908463|H,-0.4004196435,4.4773141568,-0.0045099183|C,-2.12506349 24,1.7806150572,-2.0722407005|H,-1.6963751476,0.7957478414,-2.23490158 12|H,-3.1712607005,1.8747113505,-2.3400456261|C,-1.3034590389,2.905248 5541,-2.0583893151|H,-1.7081596831,3.8774443165,-2.315603391|H,-0.2330 625217,2.798607438,-2.2099756487||Version=EM64W-G09RevD.01|State=1-A|H F=-234.4945497|RMSD=5.250e-009|RMSF=2.958e-005|Dipole=0.0614171,-0.042 7397,-0.1607217|Quadrupole=1.5961468,1.5639016,-3.1600484,-0.0410548,- 0.2259525,0.221752|PG=C01 [X(C6H10)]||@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 28 minutes 58.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 21:23:06 2018. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G Freq ----------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6698396913,1.2318476355,0.0552094885 H,0,-3.3712744513,0.4090699406,-0.0536487781 H,0,-1.631871449,0.9295842483,0.1377689884 C,0,-3.097058356,2.4486969951,0.5703602754 H,0,-4.1569431925,2.5872351207,0.775567253 C,0,-2.2665930399,3.5857787872,0.5839481032 H,0,-2.7235328008,4.5500126146,0.7987061991 C,0,-0.9716486001,3.5571053335,0.0833508853 H,0,-0.3686896213,2.65923555,0.1592908463 H,0,-0.4004196435,4.4773141568,-0.0045099183 C,0,-2.1250634924,1.7806150572,-2.0722407005 H,0,-1.6963751476,0.7957478414,-2.2349015812 H,0,-3.1712607005,1.8747113505,-2.3400456261 C,0,-1.3034590389,2.9052485541,-2.0583893151 H,0,-1.7081596831,3.8774443165,-2.315603391 H,0,-0.2330625217,2.798607438,-2.2099756487 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0842 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2636 calculate D2E/DX2 analytically ! ! R5 R(3,12) 2.3773 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0884 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4081 calculate D2E/DX2 analytically ! ! R8 R(4,13) 2.9674 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3886 calculate D2E/DX2 analytically ! ! R11 R(6,14) 2.8936 calculate D2E/DX2 analytically ! ! R12 R(6,15) 2.9672 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(8,14) 2.2632 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0864 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.084 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.3928 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.4878 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.1344 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 104.1675 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6992 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 84.7646 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 102.1368 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 85.0505 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 118.7526 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 121.986 calculate D2E/DX2 analytically ! ! A10 A(1,4,13) 58.2901 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 118.015 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 100.672 calculate D2E/DX2 analytically ! ! A13 A(6,4,13) 100.3937 calculate D2E/DX2 analytically ! ! A14 A(4,6,7) 118.014 calculate D2E/DX2 analytically ! ! A15 A(4,6,8) 121.9936 calculate D2E/DX2 analytically ! ! A16 A(4,6,14) 89.8612 calculate D2E/DX2 analytically ! ! A17 A(4,6,15) 100.4246 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 118.7453 calculate D2E/DX2 analytically ! ! A19 A(7,6,14) 121.8888 calculate D2E/DX2 analytically ! ! A20 A(7,6,15) 100.6461 calculate D2E/DX2 analytically ! ! A21 A(8,6,15) 58.2812 calculate D2E/DX2 analytically ! ! A22 A(6,8,9) 120.6945 calculate D2E/DX2 analytically ! ! A23 A(6,8,10) 120.1241 calculate D2E/DX2 analytically ! ! A24 A(9,8,10) 114.4948 calculate D2E/DX2 analytically ! ! A25 A(9,8,14) 84.7958 calculate D2E/DX2 analytically ! ! A26 A(10,8,14) 104.1501 calculate D2E/DX2 analytically ! ! A27 A(1,11,12) 90.9117 calculate D2E/DX2 analytically ! ! A28 A(1,11,13) 91.2011 calculate D2E/DX2 analytically ! ! A29 A(1,11,14) 109.1694 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 114.9951 calculate D2E/DX2 analytically ! ! A31 A(12,11,14) 120.0473 calculate D2E/DX2 analytically ! ! A32 A(13,11,14) 120.1099 calculate D2E/DX2 analytically ! ! A33 A(3,12,11) 79.0608 calculate D2E/DX2 analytically ! ! A34 A(4,13,11) 75.5434 calculate D2E/DX2 analytically ! ! A35 A(6,14,11) 90.1511 calculate D2E/DX2 analytically ! ! A36 A(6,14,16) 118.5866 calculate D2E/DX2 analytically ! ! A37 A(8,14,11) 109.175 calculate D2E/DX2 analytically ! ! A38 A(8,14,15) 91.2014 calculate D2E/DX2 analytically ! ! A39 A(8,14,16) 90.909 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 120.1033 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 120.038 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 115.0108 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,12) 82.1163 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,12) -122.1021 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,12) -21.0832 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -5.4396 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -172.4283 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,13) -90.2354 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) -159.8671 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 33.1443 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,13) 115.3372 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,5) 109.0362 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,6) -57.9524 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,13) 24.2405 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,12) -62.3033 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,13) 52.7222 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,14) 175.3047 calculate D2E/DX2 analytically ! ! D16 D(3,1,11,12) 51.6607 calculate D2E/DX2 analytically ! ! D17 D(3,1,11,13) 166.6862 calculate D2E/DX2 analytically ! ! D18 D(3,1,11,14) -70.7312 calculate D2E/DX2 analytically ! ! D19 D(4,1,11,12) 171.9712 calculate D2E/DX2 analytically ! ! D20 D(4,1,11,13) -73.0034 calculate D2E/DX2 analytically ! ! D21 D(4,1,11,14) 49.5792 calculate D2E/DX2 analytically ! ! D22 D(1,3,12,11) 49.4841 calculate D2E/DX2 analytically ! ! D23 D(1,4,6,7) 167.061 calculate D2E/DX2 analytically ! ! D24 D(1,4,6,8) -0.0147 calculate D2E/DX2 analytically ! ! D25 D(1,4,6,14) 40.3989 calculate D2E/DX2 analytically ! ! D26 D(1,4,6,15) 58.9624 calculate D2E/DX2 analytically ! ! D27 D(5,4,6,7) -0.0194 calculate D2E/DX2 analytically ! ! D28 D(5,4,6,8) -167.0951 calculate D2E/DX2 analytically ! ! D29 D(5,4,6,14) -126.6816 calculate D2E/DX2 analytically ! ! D30 D(5,4,6,15) -108.118 calculate D2E/DX2 analytically ! ! D31 D(13,4,6,7) 108.0912 calculate D2E/DX2 analytically ! ! D32 D(13,4,6,8) -58.9845 calculate D2E/DX2 analytically ! ! D33 D(13,4,6,14) -18.571 calculate D2E/DX2 analytically ! ! D34 D(13,4,6,15) -0.0074 calculate D2E/DX2 analytically ! ! D35 D(1,4,13,11) -59.9487 calculate D2E/DX2 analytically ! ! D36 D(5,4,13,11) -177.2686 calculate D2E/DX2 analytically ! ! D37 D(6,4,13,11) 61.365 calculate D2E/DX2 analytically ! ! D38 D(4,6,8,9) -33.1596 calculate D2E/DX2 analytically ! ! D39 D(4,6,8,10) 172.4321 calculate D2E/DX2 analytically ! ! D40 D(7,6,8,9) 159.8557 calculate D2E/DX2 analytically ! ! D41 D(7,6,8,10) 5.4474 calculate D2E/DX2 analytically ! ! D42 D(15,6,8,9) -115.3833 calculate D2E/DX2 analytically ! ! D43 D(15,6,8,10) 90.2084 calculate D2E/DX2 analytically ! ! D44 D(4,6,14,11) 0.0139 calculate D2E/DX2 analytically ! ! D45 D(4,6,14,16) -124.8416 calculate D2E/DX2 analytically ! ! D46 D(7,6,14,11) -123.4677 calculate D2E/DX2 analytically ! ! D47 D(7,6,14,16) 111.6768 calculate D2E/DX2 analytically ! ! D48 D(9,8,14,11) 70.749 calculate D2E/DX2 analytically ! ! D49 D(9,8,14,15) -166.674 calculate D2E/DX2 analytically ! ! D50 D(9,8,14,16) -51.633 calculate D2E/DX2 analytically ! ! D51 D(10,8,14,11) -175.2727 calculate D2E/DX2 analytically ! ! D52 D(10,8,14,15) -52.6957 calculate D2E/DX2 analytically ! ! D53 D(10,8,14,16) 62.3453 calculate D2E/DX2 analytically ! ! D54 D(1,11,12,3) -21.2736 calculate D2E/DX2 analytically ! ! D55 D(13,11,12,3) -113.0242 calculate D2E/DX2 analytically ! ! D56 D(14,11,12,3) 91.5934 calculate D2E/DX2 analytically ! ! D57 D(1,11,13,4) 26.8634 calculate D2E/DX2 analytically ! ! D58 D(12,11,13,4) 118.4297 calculate D2E/DX2 analytically ! ! D59 D(14,11,13,4) -86.2046 calculate D2E/DX2 analytically ! ! D60 D(1,11,14,6) -20.9339 calculate D2E/DX2 analytically ! ! D61 D(1,11,14,8) -0.0122 calculate D2E/DX2 analytically ! ! D62 D(1,11,14,15) -103.1485 calculate D2E/DX2 analytically ! ! D63 D(1,11,14,16) 102.7251 calculate D2E/DX2 analytically ! ! D64 D(12,11,14,6) -123.6754 calculate D2E/DX2 analytically ! ! D65 D(12,11,14,8) -102.7538 calculate D2E/DX2 analytically ! ! D66 D(12,11,14,15) 154.11 calculate D2E/DX2 analytically ! ! D67 D(12,11,14,16) -0.0164 calculate D2E/DX2 analytically ! ! D68 D(13,11,14,6) 82.2015 calculate D2E/DX2 analytically ! ! D69 D(13,11,14,8) 103.1231 calculate D2E/DX2 analytically ! ! D70 D(13,11,14,15) -0.0131 calculate D2E/DX2 analytically ! ! D71 D(13,11,14,16) -154.1395 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.669840 1.231848 0.055209 2 1 0 -3.371274 0.409070 -0.053649 3 1 0 -1.631871 0.929584 0.137769 4 6 0 -3.097058 2.448697 0.570360 5 1 0 -4.156943 2.587235 0.775567 6 6 0 -2.266593 3.585779 0.583948 7 1 0 -2.723533 4.550013 0.798706 8 6 0 -0.971649 3.557105 0.083351 9 1 0 -0.368690 2.659236 0.159291 10 1 0 -0.400420 4.477314 -0.004510 11 6 0 -2.125063 1.780615 -2.072241 12 1 0 -1.696375 0.795748 -2.234902 13 1 0 -3.171261 1.874711 -2.340046 14 6 0 -1.303459 2.905249 -2.058389 15 1 0 -1.708160 3.877444 -2.315603 16 1 0 -0.233063 2.798607 -2.209976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086657 0.000000 3 H 1.084231 1.825678 0.000000 4 C 1.388747 2.150502 2.154440 0.000000 5 H 2.137163 2.459528 3.087164 1.088420 0.000000 6 C 2.446051 3.423205 2.767186 1.408124 2.146446 7 H 3.400866 4.277088 3.838758 2.146437 2.430575 8 C 2.879491 3.960694 2.709746 2.446040 3.400870 9 H 2.709901 3.758205 2.141912 2.767183 3.838730 10 H 3.960667 5.037758 3.758072 3.423101 4.276960 11 C 2.263619 2.740236 2.419015 2.893864 3.590151 12 H 2.526346 2.777170 2.377318 3.544524 4.280975 13 H 2.530206 2.723182 3.066358 2.967394 3.344593 14 C 3.022345 3.811267 2.972241 3.214928 4.034206 15 H 3.680321 4.462288 3.835979 3.507014 4.149279 16 H 3.677456 4.495332 3.310864 4.006891 4.935077 6 7 8 9 10 6 C 0.000000 7 H 1.088422 0.000000 8 C 1.388633 2.136983 0.000000 9 H 2.154264 3.086936 1.084203 0.000000 10 H 2.150284 2.459125 1.086649 1.825718 0.000000 11 C 3.214652 4.033617 3.022062 2.972635 3.810786 12 H 4.006911 4.934808 3.677583 3.311721 4.495340 13 H 3.506553 4.148429 3.679890 3.836218 4.461595 14 C 2.893561 3.589548 2.263198 2.419178 2.739579 15 H 2.967207 3.343988 2.529831 3.066482 2.722348 16 H 3.544135 4.280424 2.525901 2.377234 2.776715 11 12 13 14 15 11 C 0.000000 12 H 1.086368 0.000000 13 H 1.084021 1.830438 0.000000 14 C 1.392848 2.153029 2.151748 0.000000 15 H 2.151680 3.082776 2.480363 1.084023 0.000000 16 H 2.152893 2.480595 3.082776 1.086324 1.830562 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 0.442244 1.439636 0.491922 2 1 0 0.383736 2.518817 0.378918 3 1 0 0.120079 1.070940 1.459305 4 6 0 1.322648 0.703458 -0.290094 5 1 0 1.880740 1.214357 -1.072510 6 6 0 1.321744 -0.704665 -0.290136 7 1 0 1.878921 -1.216217 -1.072780 8 6 0 0.440740 -1.439854 0.491931 9 1 0 0.119511 -1.070972 1.459523 10 1 0 0.381106 -2.518940 0.378689 11 6 0 -1.570583 0.697049 -0.229927 12 1 0 -2.075301 1.241389 0.563262 13 1 0 -1.462564 1.240621 -1.161573 14 6 0 -1.571171 -0.695799 -0.229638 15 1 0 -1.463817 -1.239742 -1.161146 16 1 0 -2.076148 -1.239206 0.563965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3243640 3.4711294 2.2576089 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8556049605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Rotten.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4784808. 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(RB3LYP) = -234.494549672 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4751493. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D+02 7.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D+01 7.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-02 7.52D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-08 4.05D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-11 7.70D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 253 with 51 vectors. Isotropic polarizability for W= 0.000000 68.22 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18214 -10.18209 -10.17804 -10.17756 -10.17267 Alpha occ. eigenvalues -- -10.17227 -0.80347 -0.74205 -0.71362 -0.61987 Alpha occ. eigenvalues -- -0.57826 -0.51686 -0.48790 -0.46086 -0.42458 Alpha occ. eigenvalues -- -0.40426 -0.40199 -0.36242 -0.35210 -0.33807 Alpha occ. eigenvalues -- -0.33569 -0.22132 -0.21900 Alpha virt. eigenvalues -- -0.00720 0.02020 0.09538 0.11108 0.12476 Alpha virt. eigenvalues -- 0.14384 0.14515 0.15163 0.17165 0.20269 Alpha virt. eigenvalues -- 0.20455 0.23870 0.24929 0.29234 0.32272 Alpha virt. eigenvalues -- 0.36657 0.43183 0.49348 0.52389 0.54304 Alpha virt. eigenvalues -- 0.56860 0.59025 0.60281 0.64163 0.64749 Alpha virt. eigenvalues -- 0.66485 0.66933 0.70146 0.71161 0.74682 Alpha virt. eigenvalues -- 0.74919 0.84473 0.86507 0.87432 0.87594 Alpha virt. eigenvalues -- 0.91072 0.92642 0.94248 0.97221 0.98072 Alpha virt. eigenvalues -- 0.98814 1.01383 1.06031 1.10710 1.16690 Alpha virt. eigenvalues -- 1.18102 1.22259 1.27125 1.34229 1.56562 Alpha virt. eigenvalues -- 1.90562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.072170 0.360412 0.377147 0.540481 -0.054064 -0.058129 2 H 0.360412 0.593278 -0.042783 -0.028056 -0.006757 0.005959 3 H 0.377147 -0.042783 0.581077 -0.035894 0.004927 -0.012042 4 C 0.540481 -0.028056 -0.035894 4.866975 0.369762 0.518314 5 H -0.054064 -0.006757 0.004927 0.369762 0.612997 -0.040049 6 C -0.058129 0.005959 -0.012042 0.518314 -0.040049 4.867019 7 H 0.005777 -0.000162 0.000042 -0.040048 -0.006861 0.369772 8 C -0.024483 0.000383 0.004521 -0.058129 0.005779 0.540488 9 H 0.004516 -0.000074 0.005453 -0.012044 0.000042 -0.035906 10 H 0.000383 -0.000009 -0.000074 0.005960 -0.000163 -0.028062 11 C 0.095279 -0.005352 -0.014158 -0.014768 0.000584 -0.024004 12 H -0.009158 0.000393 -0.003015 0.000365 -0.000039 0.000511 13 H -0.007448 -0.000881 0.000912 -0.002823 0.000389 0.000435 14 C -0.015389 0.001020 -0.006557 -0.023984 -0.000056 -0.014799 15 H 0.000609 -0.000024 -0.000007 0.000434 -0.000005 -0.002831 16 H 0.000919 -0.000025 0.000450 0.000512 0.000005 0.000367 7 8 9 10 11 12 1 C 0.005777 -0.024483 0.004516 0.000383 0.095279 -0.009158 2 H -0.000162 0.000383 -0.000074 -0.000009 -0.005352 0.000393 3 H 0.000042 0.004521 0.005453 -0.000074 -0.014158 -0.003015 4 C -0.040048 -0.058129 -0.012044 0.005960 -0.014768 0.000365 5 H -0.006861 0.005779 0.000042 -0.000163 0.000584 -0.000039 6 C 0.369772 0.540488 -0.035906 -0.028062 -0.024004 0.000511 7 H 0.613013 -0.054082 0.004930 -0.006765 -0.000056 0.000005 8 C -0.054082 5.072211 0.377161 0.360420 -0.015406 0.000920 9 H 0.004930 0.377161 0.581068 -0.042775 -0.006554 0.000450 10 H -0.006765 0.360420 -0.042775 0.593279 0.001021 -0.000025 11 C -0.000056 -0.015406 -0.006554 0.001021 5.036855 0.377444 12 H 0.000005 0.000920 0.000450 -0.000025 0.377444 0.588250 13 H -0.000005 0.000608 -0.000007 -0.000024 0.383614 -0.041945 14 C 0.000586 0.095278 -0.014165 -0.005361 0.528075 -0.040070 15 H 0.000390 -0.007463 0.000913 -0.000884 -0.035833 0.004611 16 H -0.000039 -0.009165 -0.003016 0.000393 -0.040077 -0.008201 13 14 15 16 1 C -0.007448 -0.015389 0.000609 0.000919 2 H -0.000881 0.001020 -0.000024 -0.000025 3 H 0.000912 -0.006557 -0.000007 0.000450 4 C -0.002823 -0.023984 0.000434 0.000512 5 H 0.000389 -0.000056 -0.000005 0.000005 6 C 0.000435 -0.014799 -0.002831 0.000367 7 H -0.000005 0.000586 0.000390 -0.000039 8 C 0.000608 0.095278 -0.007463 -0.009165 9 H -0.000007 -0.014165 0.000913 -0.003016 10 H -0.000024 -0.005361 -0.000884 0.000393 11 C 0.383614 0.528075 -0.035833 -0.040077 12 H -0.041945 -0.040070 0.004611 -0.008201 13 H 0.569364 -0.035828 -0.008013 0.004612 14 C -0.035828 5.036852 0.383627 0.377448 15 H -0.008013 0.383627 0.569348 -0.041928 16 H 0.004612 0.377448 -0.041928 0.588232 Mulliken charges: 1 1 C -0.289023 2 H 0.122678 3 H 0.140001 4 C -0.087056 5 H 0.113508 6 C -0.087042 7 H 0.113504 8 C -0.289040 9 H 0.140010 10 H 0.122686 11 C -0.266664 12 H 0.129503 13 H 0.137039 14 C -0.266676 15 H 0.137056 16 H 0.129515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026344 4 C 0.026452 6 C 0.026462 8 C -0.026344 11 C -0.000122 14 C -0.000105 APT charges: 1 1 C 0.060794 2 H 0.005090 3 H 0.000702 4 C -0.066860 5 H 0.010034 6 C -0.067050 7 H 0.010012 8 C 0.060922 9 H 0.000702 10 H 0.005090 11 C -0.019027 12 H 0.009091 13 H 0.000197 14 C -0.019031 15 H 0.000223 16 H 0.009112 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.066586 4 C -0.056826 6 C -0.057038 8 C 0.066713 11 C -0.009739 14 C -0.009696 Electronic spatial extent (au): = 615.3038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4503 Y= -0.0001 Z= 0.0166 Tot= 0.4506 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8031 YY= -35.7576 ZZ= -36.9118 XY= 0.0026 XZ= -2.5972 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9790 YY= 2.0666 ZZ= 0.9124 XY= 0.0026 XZ= -2.5972 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1442 YYY= 0.0016 ZZZ= 0.2192 XYY= -1.1820 XXY= 0.0018 XXZ= -1.9854 XZZ= -1.1273 YZZ= -0.0014 YYZ= -1.0882 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.3312 YYYY= -315.7208 ZZZZ= -103.2208 XXXY= 0.0140 XXXZ= -17.1049 YYYX= 0.0111 YYYZ= 0.0109 ZZZX= -2.8361 ZZZY= 0.0001 XXYY= -122.5412 XXZZ= -82.9880 YYZZ= -72.2791 XXYZ= 0.0017 YYXZ= -4.2435 ZZXY= 0.0000 N-N= 2.238556049605D+02 E-N=-9.905767981991D+02 KE= 2.330419695239D+02 Exact polarizability: 74.807 0.005 80.280 -7.182 0.006 49.575 Approx polarizability: 125.224 0.009 135.681 -13.766 0.011 70.223 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 --- -536.4643 -9.1625 -4.6230 -0.0005 -0.0004 0.0008 Low frequencies --- 8.8582 140.5185 203.2009 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.5057708 3.2439306 1.1140760 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 -- -536.4643 140.5174 203.1995 Red. masses -- 8.1647 2.2166 3.8561 Frc consts -- 1.3844 0.0258 0.0938 IR Inten -- 6.7547 0.8833 1.2094 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.12 0.11 -0.10 -0.07 0.05 -0.21 -0.11 -0.11 2 1 0.24 0.10 0.07 -0.11 -0.06 0.13 -0.29 -0.12 -0.16 3 1 -0.18 -0.04 -0.15 -0.10 -0.13 0.02 0.01 -0.05 -0.01 4 6 0.01 0.07 0.03 -0.03 0.02 0.04 -0.09 -0.05 -0.06 5 1 -0.10 -0.02 -0.10 -0.04 0.09 0.08 -0.20 -0.04 -0.13 6 6 0.01 -0.07 0.03 0.03 0.02 -0.04 0.09 -0.05 0.06 7 1 -0.10 0.02 -0.10 0.04 0.09 -0.08 0.20 -0.04 0.13 8 6 0.36 -0.12 0.11 0.10 -0.07 -0.05 0.21 -0.11 0.11 9 1 -0.18 0.04 -0.15 0.10 -0.13 -0.02 -0.01 -0.05 0.01 10 1 0.23 -0.10 0.07 0.11 -0.06 -0.13 0.29 -0.12 0.16 11 6 -0.38 -0.11 -0.12 0.09 0.05 -0.16 0.06 0.16 0.13 12 1 0.09 0.05 0.06 0.05 0.29 -0.35 0.03 0.01 0.22 13 1 0.12 0.04 0.03 0.20 -0.19 -0.29 -0.09 0.30 0.19 14 6 -0.38 0.11 -0.12 -0.09 0.05 0.16 -0.06 0.16 -0.13 15 1 0.12 -0.04 0.03 -0.20 -0.19 0.29 0.10 0.30 -0.19 16 1 0.09 -0.05 0.06 -0.05 0.29 0.35 -0.03 0.01 -0.22 4 5 6 A A A Frequencies -- 288.3043 379.4453 415.9382 Red. masses -- 2.7126 2.5460 2.9336 Frc consts -- 0.1328 0.2160 0.2990 IR Inten -- 0.2522 0.1675 2.4846 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.16 0.02 0.22 -0.03 0.04 0.04 0.02 2 1 0.04 -0.03 0.28 0.06 0.20 -0.32 -0.12 0.02 -0.07 3 1 0.14 -0.15 0.15 0.01 0.47 0.06 0.28 0.09 0.13 4 6 -0.15 0.00 -0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 5 1 -0.36 0.03 -0.22 -0.16 -0.12 -0.07 -0.13 0.03 -0.15 6 6 -0.15 0.00 -0.09 -0.10 0.00 0.05 0.02 0.06 0.05 7 1 -0.36 -0.03 -0.22 -0.16 0.12 -0.07 0.13 0.03 0.15 8 6 0.04 0.04 0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.02 9 1 0.14 0.15 0.15 0.00 -0.47 0.06 -0.28 0.10 -0.13 10 1 0.04 0.03 0.28 0.06 -0.20 -0.32 0.12 0.02 0.07 11 6 0.10 0.00 -0.07 0.08 0.00 0.01 0.25 -0.10 0.07 12 1 0.00 0.00 -0.14 0.04 -0.01 -0.02 0.31 -0.04 0.07 13 1 0.26 0.00 -0.05 0.11 -0.01 0.01 0.35 -0.09 0.10 14 6 0.10 0.00 -0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 15 1 0.26 0.00 -0.05 0.11 0.01 0.01 -0.35 -0.09 -0.10 16 1 0.00 0.00 -0.14 0.04 0.01 -0.02 -0.31 -0.03 -0.07 7 8 9 A A A Frequencies -- 503.4513 610.3455 641.3550 Red. masses -- 2.4440 1.9701 1.0932 Frc consts -- 0.3650 0.4324 0.2649 IR Inten -- 0.4613 0.1600 2.0083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.09 -0.03 0.07 0.07 0.00 0.00 0.02 2 1 0.06 0.03 -0.10 0.11 0.04 -0.33 0.02 0.01 0.06 3 1 -0.31 0.10 -0.14 -0.06 0.48 0.22 -0.02 -0.03 0.00 4 6 0.14 0.00 0.14 -0.10 -0.11 0.11 -0.02 0.00 0.01 5 1 0.39 0.04 0.35 -0.21 -0.02 0.08 -0.04 -0.01 -0.01 6 6 -0.14 0.00 -0.14 0.10 -0.11 -0.11 -0.02 0.00 0.01 7 1 -0.39 0.04 -0.35 0.21 -0.02 -0.08 -0.04 0.01 -0.01 8 6 0.08 0.02 0.09 0.03 0.07 -0.07 0.00 0.00 0.02 9 1 0.31 0.10 0.14 0.06 0.48 -0.22 -0.02 0.03 0.00 10 1 -0.06 0.03 0.10 -0.11 0.04 0.33 0.02 -0.01 0.06 11 6 0.08 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 12 1 0.08 -0.06 0.07 -0.03 0.01 -0.02 0.45 -0.06 0.25 13 1 0.02 0.00 0.06 0.03 0.00 0.00 -0.46 0.06 -0.07 14 6 -0.08 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 15 1 -0.02 0.00 -0.06 -0.03 0.00 0.00 -0.46 -0.06 -0.07 16 1 -0.08 -0.06 -0.07 0.03 0.01 0.02 0.45 0.06 0.25 10 11 12 A A A Frequencies -- 710.6446 802.7178 838.7610 Red. masses -- 1.2068 1.4745 1.1365 Frc consts -- 0.3591 0.5598 0.4711 IR Inten -- 29.5264 0.5198 0.4850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.01 -0.04 0.02 0.00 -0.01 -0.03 2 1 0.33 0.10 0.29 -0.44 -0.10 -0.31 -0.27 -0.03 -0.06 3 1 -0.19 -0.11 -0.14 0.31 0.12 0.18 -0.32 -0.16 -0.20 4 6 -0.07 0.00 -0.04 0.12 0.03 0.05 -0.02 0.03 0.01 5 1 0.36 0.04 0.29 -0.09 -0.01 -0.13 -0.04 0.01 0.00 6 6 -0.07 0.00 -0.04 -0.12 0.03 -0.05 -0.02 -0.03 0.01 7 1 0.36 -0.04 0.29 0.09 -0.01 0.13 -0.04 -0.01 0.00 8 6 0.00 -0.05 -0.01 -0.01 -0.04 -0.02 0.00 0.01 -0.03 9 1 -0.19 0.11 -0.14 -0.30 0.12 -0.18 -0.32 0.16 -0.20 10 1 0.33 -0.10 0.29 0.44 -0.10 0.31 -0.27 0.03 -0.05 11 6 0.02 0.00 0.02 -0.04 0.02 -0.01 0.02 -0.05 0.02 12 1 -0.02 -0.01 0.00 -0.10 0.01 -0.05 0.33 0.13 0.09 13 1 0.01 0.00 0.01 -0.01 -0.01 -0.03 0.33 -0.05 0.07 14 6 0.02 0.00 0.02 0.04 0.01 0.01 0.02 0.05 0.02 15 1 0.01 0.00 0.01 0.01 -0.01 0.03 0.34 0.05 0.07 16 1 -0.02 0.01 0.00 0.10 0.01 0.05 0.33 -0.13 0.09 13 14 15 A A A Frequencies -- 878.4016 949.5901 963.2399 Red. masses -- 1.0300 1.1458 1.3694 Frc consts -- 0.4682 0.6087 0.7486 IR Inten -- 0.4102 9.8518 25.9322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.03 0.08 -0.03 2 1 -0.07 -0.01 -0.02 0.28 0.04 0.16 -0.02 0.13 0.41 3 1 -0.06 -0.03 -0.04 0.29 0.06 0.13 -0.07 -0.26 -0.17 4 6 0.00 0.01 0.00 0.02 0.00 0.01 0.06 0.05 0.03 5 1 0.00 0.01 0.00 -0.02 -0.03 -0.04 -0.26 -0.08 -0.29 6 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.06 -0.05 0.03 7 1 0.00 -0.01 0.00 0.02 -0.03 0.04 -0.26 0.08 -0.29 8 6 0.00 0.00 0.00 0.04 0.00 0.01 -0.03 -0.08 -0.03 9 1 -0.06 0.03 -0.04 -0.29 0.06 -0.13 -0.07 0.26 -0.17 10 1 -0.07 0.01 -0.02 -0.28 0.04 -0.16 -0.02 -0.13 0.41 11 6 0.01 -0.01 -0.03 0.06 0.01 0.02 0.02 0.01 0.01 12 1 -0.13 -0.43 0.18 -0.33 -0.11 -0.14 -0.15 -0.04 -0.06 13 1 0.08 0.43 0.25 -0.33 -0.11 -0.11 -0.11 -0.04 -0.03 14 6 0.01 0.01 -0.03 -0.06 0.01 -0.02 0.02 -0.01 0.01 15 1 0.08 -0.43 0.25 0.33 -0.12 0.11 -0.11 0.04 -0.03 16 1 -0.13 0.43 0.18 0.33 -0.11 0.14 -0.15 0.04 -0.06 16 17 18 A A A Frequencies -- 981.4347 995.9027 1023.7612 Red. masses -- 1.3359 1.1025 1.3345 Frc consts -- 0.7581 0.6443 0.8241 IR Inten -- 0.7709 0.3474 7.2374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.05 0.00 0.00 0.00 0.05 0.00 0.04 2 1 0.54 -0.05 -0.05 0.02 0.00 0.02 -0.31 -0.05 -0.19 3 1 -0.24 0.09 -0.07 -0.02 -0.01 -0.01 -0.09 0.01 -0.01 4 6 -0.01 -0.06 0.06 0.02 0.00 0.03 -0.06 -0.01 -0.06 5 1 -0.29 -0.07 -0.15 -0.16 0.00 -0.10 0.34 0.06 0.27 6 6 -0.01 0.06 0.06 -0.02 0.00 -0.03 0.06 -0.01 0.06 7 1 -0.29 0.07 -0.15 0.16 0.00 0.10 -0.34 0.06 -0.27 8 6 0.00 0.08 -0.05 0.00 0.00 0.00 -0.05 0.00 -0.04 9 1 -0.24 -0.09 -0.07 0.02 -0.01 0.01 0.09 0.01 0.01 10 1 0.54 0.05 -0.05 -0.02 0.00 -0.02 0.31 -0.05 0.19 11 6 0.00 0.00 0.01 0.02 0.00 -0.05 0.05 0.02 0.00 12 1 0.02 0.00 0.02 0.44 -0.02 0.22 -0.11 -0.07 -0.03 13 1 0.07 0.02 0.03 -0.46 0.02 -0.10 -0.34 -0.06 -0.09 14 6 0.00 0.00 0.01 -0.02 0.00 0.05 -0.05 0.02 0.00 15 1 0.07 -0.02 0.03 0.46 0.02 0.10 0.34 -0.06 0.09 16 1 0.02 0.00 0.02 -0.44 -0.01 -0.22 0.11 -0.07 0.03 19 20 21 A A A Frequencies -- 1033.8486 1039.8419 1124.7249 Red. masses -- 1.1791 1.2049 1.6284 Frc consts -- 0.7426 0.7676 1.2137 IR Inten -- 2.7954 38.9589 1.1793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.06 0.02 -0.04 -0.07 0.02 0.06 2 1 0.13 -0.01 0.00 0.15 0.06 0.20 0.17 0.04 -0.02 3 1 0.41 0.11 0.20 0.42 -0.01 0.13 -0.22 0.26 0.10 4 6 -0.03 0.01 -0.03 0.01 0.01 0.02 0.08 0.09 -0.07 5 1 0.31 0.07 0.25 0.03 -0.06 -0.02 -0.15 0.53 0.03 6 6 0.03 0.01 0.03 0.01 -0.01 0.02 0.08 -0.09 -0.07 7 1 -0.31 0.07 -0.25 0.03 0.06 -0.02 -0.15 -0.53 0.03 8 6 0.04 -0.02 0.01 -0.06 -0.02 -0.04 -0.07 -0.02 0.06 9 1 -0.41 0.11 -0.20 0.42 0.01 0.13 -0.22 -0.26 0.10 10 1 -0.13 -0.01 0.00 0.16 -0.06 0.20 0.17 -0.04 -0.02 11 6 -0.05 -0.01 -0.03 -0.05 0.00 -0.02 -0.01 0.01 0.00 12 1 0.25 0.07 0.10 0.28 0.09 0.12 0.08 0.04 0.03 13 1 0.08 0.05 0.02 0.31 0.13 0.10 0.06 0.03 0.02 14 6 0.05 -0.01 0.03 -0.05 0.00 -0.02 -0.01 -0.01 0.00 15 1 -0.08 0.05 -0.02 0.32 -0.13 0.10 0.06 -0.03 0.02 16 1 -0.25 0.07 -0.10 0.28 -0.09 0.12 0.08 -0.04 0.03 22 23 24 A A A Frequencies -- 1132.7132 1273.3693 1274.2132 Red. masses -- 1.5435 1.4192 1.8912 Frc consts -- 1.1668 1.3559 1.8092 IR Inten -- 0.8219 0.0371 0.2128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 2 1 -0.38 0.13 0.32 -0.01 0.00 -0.01 -0.09 0.01 0.00 3 1 0.22 -0.21 -0.03 0.04 -0.07 -0.04 -0.25 0.05 -0.03 4 6 -0.01 -0.08 0.04 -0.01 0.00 0.02 0.03 -0.05 -0.03 5 1 0.12 -0.32 -0.02 -0.06 0.09 0.05 0.08 -0.24 -0.13 6 6 0.01 -0.08 -0.04 0.01 0.00 -0.02 0.03 0.05 -0.03 7 1 -0.12 -0.32 0.02 0.05 0.09 -0.05 0.08 0.24 -0.13 8 6 0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 9 1 -0.22 -0.21 0.03 -0.04 -0.07 0.04 -0.25 -0.05 -0.03 10 1 0.38 0.13 -0.32 0.01 0.00 0.01 -0.09 -0.01 0.00 11 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.18 0.00 12 1 0.02 0.01 0.01 0.14 0.45 -0.08 0.08 0.38 -0.05 13 1 0.01 0.00 0.00 -0.09 -0.45 -0.15 0.01 0.37 0.09 14 6 0.00 0.00 0.00 0.04 0.00 -0.13 -0.02 -0.18 -0.01 15 1 -0.01 0.00 0.00 0.09 -0.44 0.15 0.02 -0.39 0.10 16 1 -0.02 0.01 -0.01 -0.14 0.46 0.08 0.08 -0.37 -0.05 25 26 27 A A A Frequencies -- 1298.8964 1343.5529 1479.3493 Red. masses -- 1.5209 1.4621 1.2184 Frc consts -- 1.5118 1.5550 1.5710 IR Inten -- 0.2780 1.0079 1.8526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.09 0.06 0.00 -0.07 0.01 0.00 -0.02 2 1 0.05 0.01 0.04 -0.02 -0.02 -0.07 -0.21 0.05 0.39 3 1 -0.26 0.28 0.14 0.20 -0.22 -0.11 -0.10 0.35 0.10 4 6 0.06 0.01 -0.08 -0.05 0.02 0.06 0.05 -0.06 -0.05 5 1 0.23 -0.41 -0.24 -0.22 0.45 0.23 -0.12 0.35 0.09 6 6 -0.06 0.01 0.08 -0.05 -0.02 0.06 -0.05 -0.06 0.05 7 1 -0.23 -0.41 0.24 -0.23 -0.45 0.23 0.12 0.35 -0.09 8 6 0.07 0.00 -0.09 0.06 0.00 -0.07 -0.01 0.00 0.02 9 1 0.26 0.28 -0.14 0.20 0.22 -0.11 0.10 0.35 -0.10 10 1 -0.05 0.01 -0.04 -0.02 0.02 -0.07 0.21 0.05 -0.39 11 6 -0.02 0.00 0.03 0.01 0.08 0.00 0.00 0.00 0.00 12 1 0.09 0.12 0.00 -0.05 0.16 -0.07 0.01 0.00 0.01 13 1 -0.02 -0.09 -0.03 -0.07 0.17 0.03 0.01 -0.01 0.00 14 6 0.02 0.00 -0.03 0.01 -0.08 0.00 0.00 0.00 0.00 15 1 0.02 -0.09 0.03 -0.07 -0.17 0.03 -0.01 -0.01 0.00 16 1 -0.09 0.12 0.00 -0.05 -0.16 -0.07 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1515.9468 1530.2518 1570.3305 Red. masses -- 1.1085 1.6432 1.3502 Frc consts -- 1.5009 2.2670 1.9617 IR Inten -- 2.1007 7.0523 2.5376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 0.03 -0.02 0.04 0.04 2 1 0.00 0.00 0.00 0.27 -0.05 -0.40 0.10 0.01 -0.26 3 1 -0.01 0.00 0.00 0.09 -0.28 -0.04 0.03 -0.31 -0.08 4 6 0.00 0.00 0.00 -0.02 0.16 0.01 0.02 -0.04 -0.01 5 1 0.00 -0.01 0.00 0.15 -0.22 -0.12 -0.03 0.03 0.00 6 6 0.00 0.00 0.00 -0.02 -0.16 0.01 0.02 0.04 -0.01 7 1 0.00 -0.01 0.00 0.15 0.22 -0.12 -0.03 -0.03 0.00 8 6 0.00 0.00 0.00 -0.03 0.01 0.03 -0.02 -0.04 0.04 9 1 0.01 0.00 0.00 0.09 0.28 -0.04 0.03 0.31 -0.08 10 1 0.00 0.00 0.00 0.27 0.05 -0.40 0.10 -0.01 -0.26 11 6 -0.01 0.07 0.00 0.02 -0.02 0.01 -0.02 0.10 -0.01 12 1 0.01 -0.38 0.30 -0.03 0.13 -0.12 0.02 -0.27 0.27 13 1 0.19 -0.40 -0.24 -0.10 0.13 0.07 0.18 -0.28 -0.20 14 6 0.01 0.07 0.00 0.02 0.02 0.01 -0.02 -0.10 -0.01 15 1 -0.19 -0.40 0.24 -0.10 -0.13 0.07 0.18 0.28 -0.20 16 1 -0.01 -0.39 -0.30 -0.03 -0.13 -0.12 0.02 0.27 0.27 31 32 33 A A A Frequencies -- 1611.3377 1613.1198 3156.3155 Red. masses -- 2.4254 2.2210 1.0737 Frc consts -- 3.7103 3.4051 6.3021 IR Inten -- 1.8898 0.4658 4.0882 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 -0.07 0.09 -0.09 -0.09 0.01 -0.02 -0.01 2 1 -0.08 -0.07 0.25 -0.15 -0.07 0.32 -0.02 0.27 -0.03 3 1 -0.06 0.40 0.08 -0.06 0.37 0.03 -0.05 -0.06 0.13 4 6 -0.06 0.17 0.05 -0.10 0.09 0.10 0.03 0.02 -0.03 5 1 0.11 -0.16 -0.05 0.09 -0.37 -0.05 -0.30 -0.28 0.42 6 6 -0.05 -0.16 0.03 0.11 0.10 -0.10 -0.03 0.02 0.03 7 1 0.10 0.12 -0.05 -0.10 -0.38 0.05 0.30 -0.28 -0.42 8 6 0.05 0.08 -0.06 -0.09 -0.10 0.10 -0.01 -0.02 0.01 9 1 -0.06 -0.36 0.08 0.06 0.40 -0.04 0.04 -0.06 -0.13 10 1 -0.07 0.06 0.21 0.16 -0.07 -0.34 0.02 0.27 0.03 11 6 0.00 0.13 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 -0.04 -0.21 0.21 -0.01 0.01 -0.02 0.09 -0.10 -0.15 13 1 0.10 -0.21 -0.19 -0.02 0.01 0.01 -0.02 -0.07 0.12 14 6 0.00 -0.13 0.00 0.00 0.01 0.00 0.01 0.01 0.00 15 1 0.11 0.21 -0.19 0.01 -0.01 0.01 0.02 -0.06 -0.12 16 1 -0.04 0.21 0.21 0.02 -0.01 0.00 -0.09 -0.09 0.14 34 35 36 A A A Frequencies -- 3159.3605 3163.1045 3170.1309 Red. masses -- 1.0569 1.0597 1.0649 Frc consts -- 6.2155 6.2470 6.3052 IR Inten -- 2.9874 19.1426 27.6193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 -0.03 -0.03 0.02 -0.03 -0.03 2 1 0.00 0.02 0.00 -0.03 0.50 -0.06 -0.02 0.47 -0.06 3 1 -0.02 -0.03 0.06 -0.13 -0.15 0.35 -0.13 -0.16 0.37 4 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.02 5 1 0.14 0.13 -0.20 -0.13 -0.12 0.19 0.13 0.11 -0.18 6 6 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.02 7 1 -0.14 0.13 0.20 -0.14 0.12 0.19 -0.13 0.11 0.18 8 6 0.00 0.00 0.01 0.01 0.03 -0.03 -0.02 -0.03 0.03 9 1 0.02 -0.02 -0.06 -0.12 0.15 0.35 0.13 -0.16 -0.37 10 1 0.00 0.01 0.00 -0.03 -0.50 -0.06 0.03 0.47 0.06 11 6 -0.02 0.04 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 0.24 -0.26 -0.40 0.04 -0.05 -0.07 -0.06 0.06 0.10 13 1 -0.05 -0.18 0.33 -0.01 -0.03 0.06 0.01 0.06 -0.10 14 6 0.02 0.04 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 0.05 -0.18 -0.32 -0.01 0.03 0.06 -0.01 0.05 0.09 16 1 -0.23 -0.25 0.39 0.05 0.05 -0.08 0.06 0.06 -0.09 37 38 39 A A A Frequencies -- 3174.0869 3183.2082 3241.8376 Red. masses -- 1.0651 1.0912 1.1122 Frc consts -- 6.3225 6.5145 6.8869 IR Inten -- 10.5954 17.8425 1.4707 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.01 2 1 0.00 0.08 -0.01 0.01 -0.14 0.02 -0.01 0.16 -0.02 3 1 -0.01 -0.01 0.03 0.08 0.09 -0.23 0.06 0.06 -0.16 4 6 0.00 0.00 -0.01 0.03 0.03 -0.04 0.00 0.00 0.00 5 1 -0.05 -0.04 0.07 -0.33 -0.30 0.46 0.02 0.01 -0.02 6 6 0.00 0.00 -0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 7 1 -0.05 0.04 0.07 -0.33 0.30 0.46 -0.02 0.01 0.02 8 6 0.00 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.01 9 1 -0.01 0.02 0.04 0.08 -0.09 -0.23 -0.05 0.06 0.15 10 1 0.00 -0.09 -0.01 0.01 0.15 0.02 0.01 0.16 0.02 11 6 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 12 1 -0.25 0.27 0.41 0.02 -0.02 -0.03 -0.17 0.20 0.27 13 1 0.05 0.20 -0.36 0.00 -0.02 0.03 -0.06 -0.28 0.47 14 6 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 0.01 0.06 15 1 0.05 -0.20 -0.37 0.00 0.02 0.03 0.06 -0.28 -0.46 16 1 -0.25 -0.27 0.41 0.02 0.02 -0.03 0.17 0.19 -0.27 40 41 42 A A A Frequencies -- 3249.2822 3251.2513 3269.7206 Red. masses -- 1.1140 1.1133 1.1158 Frc consts -- 6.9294 6.9338 7.0287 IR Inten -- 9.6486 20.4483 28.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 2 1 0.03 -0.47 0.05 0.03 -0.39 0.04 0.00 0.05 0.00 3 1 -0.17 -0.18 0.48 -0.15 -0.17 0.43 0.02 0.02 -0.07 4 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 -0.05 0.08 -0.04 -0.03 0.05 0.01 0.00 -0.01 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.05 0.07 0.04 -0.04 -0.06 0.01 0.00 -0.01 8 6 0.01 -0.05 -0.04 -0.01 0.05 0.04 0.00 0.01 0.01 9 1 -0.16 0.17 0.44 0.17 -0.18 -0.47 0.02 -0.03 -0.07 10 1 0.03 0.44 0.04 -0.03 -0.43 -0.04 0.00 -0.05 0.00 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 12 1 0.02 -0.02 -0.03 -0.07 0.08 0.11 0.19 -0.22 -0.30 13 1 0.01 0.04 -0.06 -0.02 -0.10 0.16 0.06 0.28 -0.47 14 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 15 1 0.01 -0.05 -0.08 0.02 -0.09 -0.16 0.06 -0.28 -0.48 16 1 0.02 0.03 -0.04 0.07 0.07 -0.11 0.19 0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 417.34258 519.92911 799.40385 X 0.99976 0.00009 -0.02174 Y -0.00009 1.00000 0.00002 Z 0.02174 -0.00001 0.99976 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20754 0.16659 0.10835 Rotational constants (GHZ): 4.32436 3.47113 2.25761 1 imaginary frequencies ignored. Zero-point vibrational energy 371959.7 (Joules/Mol) 88.90050 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 202.17 292.36 414.81 545.94 598.44 (Kelvin) 724.35 878.15 922.77 1022.46 1154.93 1206.79 1263.82 1366.25 1385.89 1412.06 1432.88 1472.96 1487.48 1496.10 1618.23 1629.72 1832.09 1833.31 1868.82 1933.07 2128.45 2181.11 2201.69 2259.35 2318.35 2320.92 4541.23 4545.61 4551.00 4561.11 4566.80 4579.92 4664.28 4674.99 4677.82 4704.39 Zero-point correction= 0.141672 (Hartree/Particle) Thermal correction to Energy= 0.147982 Thermal correction to Enthalpy= 0.148926 Thermal correction to Gibbs Free Energy= 0.112173 Sum of electronic and zero-point Energies= -234.352878 Sum of electronic and thermal Energies= -234.346568 Sum of electronic and thermal Enthalpies= -234.345623 Sum of electronic and thermal Free Energies= -234.382376 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.860 24.282 77.353 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.653 Vibrational 91.083 18.320 11.571 Vibration 1 0.615 1.913 2.797 Vibration 2 0.639 1.835 2.104 Vibration 3 0.685 1.695 1.484 Vibration 4 0.749 1.514 1.041 Vibration 5 0.779 1.436 0.906 Vibration 6 0.859 1.242 0.650 Vibration 7 0.969 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.253518D-51 -51.595991 -118.804159 Total V=0 0.370212D+14 13.568450 31.242511 Vib (Bot) 0.581787D-64 -64.235236 -147.907097 Vib (Bot) 1 0.144685D+01 0.160423 0.369387 Vib (Bot) 2 0.980070D+00 -0.008743 -0.020131 Vib (Bot) 3 0.663916D+00 -0.177887 -0.409600 Vib (Bot) 4 0.476685D+00 -0.321769 -0.740900 Vib (Bot) 5 0.423459D+00 -0.373188 -0.859298 Vib (Bot) 6 0.325452D+00 -0.487514 -1.122542 Vib (Bot) 7 0.242041D+00 -0.616111 -1.418647 Vib (V=0) 0.849581D+01 0.929205 2.139573 Vib (V=0) 1 0.203081D+01 0.307669 0.708433 Vib (V=0) 2 0.160024D+01 0.204186 0.470156 Vib (V=0) 3 0.133113D+01 0.124222 0.286031 Vib (V=0) 4 0.119082D+01 0.075845 0.174640 Vib (V=0) 5 0.115522D+01 0.062666 0.144294 Vib (V=0) 6 0.109659D+01 0.040044 0.092205 Vib (V=0) 7 0.105550D+01 0.023460 0.054018 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149090D+06 5.173448 11.912304 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051031 0.000044278 -0.000019576 2 1 -0.000003001 0.000006462 0.000001483 3 1 -0.000018581 0.000000802 -0.000007387 4 6 -0.000017835 -0.000032445 0.000032511 5 1 -0.000002830 -0.000002532 -0.000021342 6 6 -0.000082195 0.000045676 0.000084994 7 1 -0.000007557 0.000000694 -0.000007029 8 6 0.000042150 -0.000040459 -0.000045751 9 1 0.000014403 0.000001309 -0.000021165 10 1 0.000011956 -0.000004564 -0.000001151 11 6 0.000041726 0.000006260 -0.000015504 12 1 0.000011818 0.000021905 0.000017655 13 1 -0.000001231 0.000032039 0.000003564 14 6 -0.000037917 -0.000073888 0.000003814 15 1 -0.000011298 -0.000005949 0.000003069 16 1 0.000009362 0.000000414 -0.000008184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084994 RMS 0.000029592 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091897 RMS 0.000013763 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02412 0.00126 0.00465 0.00532 0.00977 Eigenvalues --- 0.01033 0.01093 0.01164 0.01357 0.01571 Eigenvalues --- 0.01790 0.01849 0.02282 0.02338 0.02443 Eigenvalues --- 0.03115 0.03515 0.03831 0.04459 0.04702 Eigenvalues --- 0.05127 0.05584 0.05761 0.06220 0.07192 Eigenvalues --- 0.09020 0.10004 0.14230 0.29378 0.30149 Eigenvalues --- 0.31466 0.33230 0.33573 0.35480 0.35591 Eigenvalues --- 0.36128 0.36170 0.36231 0.36652 0.40459 Eigenvalues --- 0.43751 0.50404 Eigenvectors required to have negative eigenvalues: R15 R4 R11 D38 D66 1 0.49873 0.44476 0.25152 0.18155 0.18146 D71 D42 D9 D8 D7 1 -0.16341 0.16191 -0.15936 -0.15747 -0.13338 Angle between quadratic step and forces= 66.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022146 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R2 2.04890 -0.00001 0.00000 -0.00006 -0.00006 2.04884 R3 2.62435 -0.00001 0.00000 -0.00004 -0.00004 2.62431 R4 4.27762 0.00000 0.00000 -0.00039 -0.00039 4.27723 R5 4.49248 -0.00001 0.00000 -0.00061 -0.00061 4.49187 R6 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05681 R7 2.66097 -0.00001 0.00000 0.00008 0.00008 2.66105 R8 5.60756 0.00000 0.00000 0.00032 0.00032 5.60788 R9 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05681 R10 2.62414 0.00007 0.00000 0.00017 0.00017 2.62431 R11 5.46804 0.00003 0.00000 0.00103 0.00103 5.46907 R12 5.60721 0.00001 0.00000 0.00068 0.00068 5.60789 R13 2.04885 0.00001 0.00000 -0.00001 -0.00001 2.04884 R14 2.05347 0.00000 0.00000 0.00002 0.00002 2.05348 R15 4.27682 -0.00003 0.00000 0.00043 0.00043 4.27725 R16 2.05294 -0.00002 0.00000 -0.00006 -0.00006 2.05288 R17 2.04850 0.00000 0.00000 0.00000 0.00000 2.04851 R18 2.63210 -0.00009 0.00000 -0.00019 -0.00019 2.63191 R19 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R20 2.05285 0.00001 0.00000 0.00002 0.00002 2.05288 A1 1.99819 0.00000 0.00000 -0.00003 -0.00003 1.99816 A2 2.09674 -0.00002 0.00000 -0.00012 -0.00012 2.09662 A3 1.81807 -0.00001 0.00000 -0.00028 -0.00028 1.81778 A4 2.10660 0.00001 0.00000 0.00008 0.00008 2.10667 A5 1.47942 0.00000 0.00000 0.00005 0.00005 1.47948 A6 1.78262 0.00002 0.00000 0.00041 0.00041 1.78303 A7 1.48441 0.00001 0.00000 0.00001 0.00001 1.48442 A8 2.07262 0.00000 0.00000 -0.00003 -0.00004 2.07259 A9 2.12906 -0.00002 0.00000 -0.00014 -0.00014 2.12892 A10 1.01735 0.00000 0.00000 -0.00024 -0.00024 1.01712 A11 2.05975 0.00001 0.00000 0.00008 0.00008 2.05983 A12 1.75706 0.00000 0.00000 -0.00036 -0.00036 1.75670 A13 1.75220 -0.00001 0.00000 0.00018 0.00018 1.75238 A14 2.05973 0.00001 0.00000 0.00010 0.00010 2.05983 A15 2.12919 -0.00003 0.00000 -0.00027 -0.00027 2.12892 A16 1.56837 -0.00001 0.00000 -0.00024 -0.00024 1.56813 A17 1.75274 -0.00001 0.00000 -0.00037 -0.00037 1.75237 A18 2.07250 0.00002 0.00000 0.00009 0.00009 2.07259 A19 2.12736 0.00000 0.00000 0.00004 0.00004 2.12740 A20 1.75661 0.00000 0.00000 0.00010 0.00010 1.75670 A21 1.01720 -0.00001 0.00000 -0.00008 -0.00008 1.01712 A22 2.10652 0.00003 0.00000 0.00016 0.00016 2.10667 A23 2.09656 -0.00001 0.00000 0.00006 0.00006 2.09662 A24 1.99831 -0.00001 0.00000 -0.00015 -0.00015 1.99816 A25 1.47997 -0.00001 0.00000 -0.00050 -0.00050 1.47947 A26 1.81776 0.00000 0.00000 0.00002 0.00002 1.81779 A27 1.58671 0.00001 0.00000 -0.00009 -0.00009 1.58661 A28 1.59176 0.00000 0.00000 0.00000 0.00000 1.59176 A29 1.90537 0.00000 0.00000 -0.00002 -0.00002 1.90534 A30 2.00704 0.00001 0.00000 0.00031 0.00031 2.00735 A31 2.09522 -0.00001 0.00000 -0.00001 -0.00001 2.09521 A32 2.09631 0.00000 0.00000 -0.00023 -0.00023 2.09609 A33 1.37987 0.00000 0.00000 0.00015 0.00015 1.38002 A34 1.31848 0.00001 0.00000 0.00007 0.00007 1.31856 A35 1.57343 0.00001 0.00000 0.00002 0.00002 1.57346 A36 2.06973 0.00000 0.00000 -0.00012 -0.00012 2.06961 A37 1.90546 0.00001 0.00000 -0.00012 -0.00012 1.90534 A38 1.59176 0.00000 0.00000 -0.00001 -0.00001 1.59176 A39 1.58666 -0.00001 0.00000 -0.00005 -0.00005 1.58661 A40 2.09620 -0.00001 0.00000 -0.00011 -0.00011 2.09609 A41 2.09506 0.00000 0.00000 0.00016 0.00016 2.09521 A42 2.00732 0.00001 0.00000 0.00004 0.00004 2.00735 D1 1.43320 0.00000 0.00000 -0.00026 -0.00026 1.43294 D2 -2.13108 -0.00001 0.00000 -0.00048 -0.00048 -2.13157 D3 -0.36797 0.00000 0.00000 0.00003 0.00003 -0.36794 D4 -0.09494 -0.00001 0.00000 -0.00046 -0.00046 -0.09540 D5 -3.00944 0.00000 0.00000 -0.00003 -0.00003 -3.00947 D6 -1.57490 0.00000 0.00000 0.00013 0.00013 -1.57477 D7 -2.79021 0.00000 0.00000 -0.00026 -0.00026 -2.79046 D8 0.57848 0.00001 0.00000 0.00018 0.00018 0.57865 D9 2.01301 0.00001 0.00000 0.00034 0.00034 2.01336 D10 1.90304 -0.00001 0.00000 -0.00058 -0.00058 1.90246 D11 -1.01146 0.00000 0.00000 -0.00015 -0.00015 -1.01161 D12 0.42308 0.00000 0.00000 0.00002 0.00002 0.42309 D13 -1.08740 -0.00001 0.00000 -0.00020 -0.00020 -1.08760 D14 0.92018 0.00001 0.00000 0.00010 0.00010 0.92028 D15 3.05965 0.00000 0.00000 -0.00015 -0.00015 3.05950 D16 0.90165 -0.00001 0.00000 -0.00022 -0.00022 0.90143 D17 2.90922 0.00001 0.00000 0.00008 0.00008 2.90931 D18 -1.23449 0.00001 0.00000 -0.00017 -0.00017 -1.23466 D19 3.00146 0.00000 0.00000 -0.00013 -0.00013 3.00134 D20 -1.27415 0.00002 0.00000 0.00018 0.00018 -1.27397 D21 0.86532 0.00002 0.00000 -0.00007 -0.00007 0.86525 D22 0.86366 0.00000 0.00000 -0.00018 -0.00018 0.86348 D23 2.91576 -0.00001 0.00000 -0.00011 -0.00011 2.91566 D24 -0.00026 0.00000 0.00000 0.00025 0.00025 0.00000 D25 0.70509 -0.00001 0.00000 -0.00003 -0.00003 0.70507 D26 1.02909 -0.00001 0.00000 -0.00003 -0.00003 1.02906 D27 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D28 -2.91636 0.00001 0.00000 0.00070 0.00070 -2.91566 D29 -2.21101 0.00000 0.00000 0.00042 0.00042 -2.21059 D30 -1.88702 0.00000 0.00000 0.00042 0.00042 -1.88660 D31 1.88655 0.00000 0.00000 0.00005 0.00005 1.88660 D32 -1.02947 0.00001 0.00000 0.00041 0.00041 -1.02907 D33 -0.32412 0.00000 0.00000 0.00013 0.00013 -0.32400 D34 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D35 -1.04630 0.00002 0.00000 0.00028 0.00028 -1.04602 D36 -3.09392 0.00001 0.00000 0.00008 0.00008 -3.09384 D37 1.07102 0.00000 0.00000 0.00005 0.00005 1.07107 D38 -0.57874 0.00000 0.00000 0.00010 0.00010 -0.57865 D39 3.00951 -0.00001 0.00000 -0.00003 -0.00003 3.00947 D40 2.79001 0.00001 0.00000 0.00046 0.00046 2.79047 D41 0.09507 0.00001 0.00000 0.00032 0.00032 0.09540 D42 -2.01382 0.00000 0.00000 0.00047 0.00047 -2.01335 D43 1.57443 -0.00001 0.00000 0.00034 0.00034 1.57477 D44 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D45 -2.17890 0.00000 0.00000 -0.00040 -0.00040 -2.17929 D46 -2.15492 0.00000 0.00000 -0.00020 -0.00020 -2.15512 D47 1.94913 0.00000 0.00000 -0.00036 -0.00036 1.94877 D48 1.23480 0.00000 0.00000 -0.00014 -0.00014 1.23467 D49 -2.90901 0.00000 0.00000 -0.00029 -0.00029 -2.90930 D50 -0.90117 0.00001 0.00000 -0.00026 -0.00026 -0.90142 D51 -3.05909 -0.00001 0.00000 -0.00041 -0.00040 -3.05949 D52 -0.91971 -0.00001 0.00000 -0.00056 -0.00056 -0.92027 D53 1.08813 -0.00001 0.00000 -0.00052 -0.00052 1.08761 D54 -0.37129 0.00000 0.00000 0.00004 0.00004 -0.37126 D55 -1.97265 0.00000 0.00000 0.00007 0.00007 -1.97258 D56 1.59861 0.00000 0.00000 -0.00005 -0.00005 1.59856 D57 0.46885 -0.00001 0.00000 -0.00012 -0.00012 0.46874 D58 2.06699 0.00000 0.00000 -0.00021 -0.00021 2.06678 D59 -1.50455 -0.00001 0.00000 -0.00004 -0.00004 -1.50459 D60 -0.36536 0.00000 0.00000 0.00021 0.00021 -0.36515 D61 -0.00021 0.00001 0.00000 0.00021 0.00021 0.00000 D62 -1.80028 0.00001 0.00000 0.00035 0.00035 -1.79993 D63 1.79289 0.00001 0.00000 0.00014 0.00014 1.79304 D64 -2.15854 0.00000 0.00000 0.00035 0.00035 -2.15820 D65 -1.79339 0.00001 0.00000 0.00035 0.00035 -1.79305 D66 2.68973 0.00000 0.00000 0.00049 0.00049 2.69022 D67 -0.00029 0.00000 0.00000 0.00028 0.00028 -0.00001 D68 1.43469 -0.00001 0.00000 0.00009 0.00009 1.43478 D69 1.79984 0.00001 0.00000 0.00009 0.00009 1.79993 D70 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D71 -2.69024 0.00000 0.00000 0.00002 0.00002 -2.69022 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000849 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-9.681908D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0842 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3887 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2636 -DE/DX = 0.0 ! ! R5 R(3,12) 2.3773 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0884 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4081 -DE/DX = 0.0 ! ! R8 R(4,13) 2.9674 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0884 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3886 -DE/DX = 0.0001 ! ! R11 R(6,14) 2.8936 -DE/DX = 0.0 ! ! R12 R(6,15) 2.9672 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0842 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0866 -DE/DX = 0.0 ! ! R15 R(8,14) 2.2632 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0864 -DE/DX = 0.0 ! ! R17 R(11,13) 1.084 -DE/DX = 0.0 ! ! R18 R(11,14) 1.3928 -DE/DX = -0.0001 ! ! R19 R(14,15) 1.084 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4878 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.1344 -DE/DX = 0.0 ! ! A3 A(2,1,11) 104.1675 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6992 -DE/DX = 0.0 ! ! A5 A(3,1,11) 84.7646 -DE/DX = 0.0 ! ! A6 A(4,1,11) 102.1368 -DE/DX = 0.0 ! ! A7 A(1,3,12) 85.0505 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.7526 -DE/DX = 0.0 ! ! A9 A(1,4,6) 121.986 -DE/DX = 0.0 ! ! A10 A(1,4,13) 58.2901 -DE/DX = 0.0 ! ! A11 A(5,4,6) 118.015 -DE/DX = 0.0 ! ! A12 A(5,4,13) 100.672 -DE/DX = 0.0 ! ! A13 A(6,4,13) 100.3937 -DE/DX = 0.0 ! ! A14 A(4,6,7) 118.014 -DE/DX = 0.0 ! ! A15 A(4,6,8) 121.9936 -DE/DX = 0.0 ! ! A16 A(4,6,14) 89.8612 -DE/DX = 0.0 ! ! A17 A(4,6,15) 100.4246 -DE/DX = 0.0 ! ! A18 A(7,6,8) 118.7453 -DE/DX = 0.0 ! ! A19 A(7,6,14) 121.8888 -DE/DX = 0.0 ! ! A20 A(7,6,15) 100.6461 -DE/DX = 0.0 ! ! A21 A(8,6,15) 58.2812 -DE/DX = 0.0 ! ! A22 A(6,8,9) 120.6945 -DE/DX = 0.0 ! ! A23 A(6,8,10) 120.1241 -DE/DX = 0.0 ! ! A24 A(9,8,10) 114.4948 -DE/DX = 0.0 ! ! A25 A(9,8,14) 84.7958 -DE/DX = 0.0 ! ! A26 A(10,8,14) 104.1501 -DE/DX = 0.0 ! ! A27 A(1,11,12) 90.9117 -DE/DX = 0.0 ! ! A28 A(1,11,13) 91.2011 -DE/DX = 0.0 ! ! A29 A(1,11,14) 109.1694 -DE/DX = 0.0 ! ! A30 A(12,11,13) 114.9951 -DE/DX = 0.0 ! ! A31 A(12,11,14) 120.0473 -DE/DX = 0.0 ! ! A32 A(13,11,14) 120.1099 -DE/DX = 0.0 ! ! A33 A(3,12,11) 79.0608 -DE/DX = 0.0 ! ! A34 A(4,13,11) 75.5434 -DE/DX = 0.0 ! ! A35 A(6,14,11) 90.1511 -DE/DX = 0.0 ! ! A36 A(6,14,16) 118.5866 -DE/DX = 0.0 ! ! A37 A(8,14,11) 109.175 -DE/DX = 0.0 ! ! A38 A(8,14,15) 91.2014 -DE/DX = 0.0 ! ! A39 A(8,14,16) 90.909 -DE/DX = 0.0 ! ! A40 A(11,14,15) 120.1033 -DE/DX = 0.0 ! ! A41 A(11,14,16) 120.038 -DE/DX = 0.0 ! ! A42 A(15,14,16) 115.0108 -DE/DX = 0.0 ! ! D1 D(2,1,3,12) 82.1163 -DE/DX = 0.0 ! ! D2 D(4,1,3,12) -122.1021 -DE/DX = 0.0 ! ! D3 D(11,1,3,12) -21.0832 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -5.4396 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -172.4283 -DE/DX = 0.0 ! ! D6 D(2,1,4,13) -90.2354 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) -159.8671 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) 33.1443 -DE/DX = 0.0 ! ! D9 D(3,1,4,13) 115.3372 -DE/DX = 0.0 ! ! D10 D(11,1,4,5) 109.0362 -DE/DX = 0.0 ! ! D11 D(11,1,4,6) -57.9524 -DE/DX = 0.0 ! ! D12 D(11,1,4,13) 24.2405 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) -62.3033 -DE/DX = 0.0 ! ! D14 D(2,1,11,13) 52.7222 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) 175.3047 -DE/DX = 0.0 ! ! D16 D(3,1,11,12) 51.6607 -DE/DX = 0.0 ! ! D17 D(3,1,11,13) 166.6862 -DE/DX = 0.0 ! ! D18 D(3,1,11,14) -70.7312 -DE/DX = 0.0 ! ! D19 D(4,1,11,12) 171.9712 -DE/DX = 0.0 ! ! D20 D(4,1,11,13) -73.0034 -DE/DX = 0.0 ! ! D21 D(4,1,11,14) 49.5792 -DE/DX = 0.0 ! ! D22 D(1,3,12,11) 49.4841 -DE/DX = 0.0 ! ! D23 D(1,4,6,7) 167.061 -DE/DX = 0.0 ! ! D24 D(1,4,6,8) -0.0147 -DE/DX = 0.0 ! ! D25 D(1,4,6,14) 40.3989 -DE/DX = 0.0 ! ! D26 D(1,4,6,15) 58.9624 -DE/DX = 0.0 ! ! D27 D(5,4,6,7) -0.0194 -DE/DX = 0.0 ! ! D28 D(5,4,6,8) -167.0951 -DE/DX = 0.0 ! ! D29 D(5,4,6,14) -126.6816 -DE/DX = 0.0 ! ! D30 D(5,4,6,15) -108.118 -DE/DX = 0.0 ! ! D31 D(13,4,6,7) 108.0912 -DE/DX = 0.0 ! ! D32 D(13,4,6,8) -58.9845 -DE/DX = 0.0 ! ! D33 D(13,4,6,14) -18.571 -DE/DX = 0.0 ! ! D34 D(13,4,6,15) -0.0074 -DE/DX = 0.0 ! ! D35 D(1,4,13,11) -59.9487 -DE/DX = 0.0 ! ! D36 D(5,4,13,11) -177.2686 -DE/DX = 0.0 ! ! D37 D(6,4,13,11) 61.365 -DE/DX = 0.0 ! ! D38 D(4,6,8,9) -33.1596 -DE/DX = 0.0 ! ! D39 D(4,6,8,10) 172.4321 -DE/DX = 0.0 ! ! D40 D(7,6,8,9) 159.8557 -DE/DX = 0.0 ! ! D41 D(7,6,8,10) 5.4474 -DE/DX = 0.0 ! ! D42 D(15,6,8,9) -115.3833 -DE/DX = 0.0 ! ! D43 D(15,6,8,10) 90.2084 -DE/DX = 0.0 ! ! D44 D(4,6,14,11) 0.0139 -DE/DX = 0.0 ! ! D45 D(4,6,14,16) -124.8416 -DE/DX = 0.0 ! ! D46 D(7,6,14,11) -123.4677 -DE/DX = 0.0 ! ! D47 D(7,6,14,16) 111.6768 -DE/DX = 0.0 ! ! D48 D(9,8,14,11) 70.749 -DE/DX = 0.0 ! ! D49 D(9,8,14,15) -166.674 -DE/DX = 0.0 ! ! D50 D(9,8,14,16) -51.633 -DE/DX = 0.0 ! ! D51 D(10,8,14,11) -175.2727 -DE/DX = 0.0 ! ! D52 D(10,8,14,15) -52.6957 -DE/DX = 0.0 ! ! D53 D(10,8,14,16) 62.3453 -DE/DX = 0.0 ! ! D54 D(1,11,12,3) -21.2736 -DE/DX = 0.0 ! ! D55 D(13,11,12,3) -113.0242 -DE/DX = 0.0 ! ! D56 D(14,11,12,3) 91.5934 -DE/DX = 0.0 ! ! D57 D(1,11,13,4) 26.8634 -DE/DX = 0.0 ! ! D58 D(12,11,13,4) 118.4297 -DE/DX = 0.0 ! ! D59 D(14,11,13,4) -86.2046 -DE/DX = 0.0 ! ! D60 D(1,11,14,6) -20.9339 -DE/DX = 0.0 ! ! D61 D(1,11,14,8) -0.0122 -DE/DX = 0.0 ! ! D62 D(1,11,14,15) -103.1485 -DE/DX = 0.0 ! ! D63 D(1,11,14,16) 102.7251 -DE/DX = 0.0 ! ! D64 D(12,11,14,6) -123.6754 -DE/DX = 0.0 ! ! D65 D(12,11,14,8) -102.7538 -DE/DX = 0.0 ! ! D66 D(12,11,14,15) 154.11 -DE/DX = 0.0 ! ! D67 D(12,11,14,16) -0.0164 -DE/DX = 0.0 ! ! D68 D(13,11,14,6) 82.2015 -DE/DX = 0.0 ! ! D69 D(13,11,14,8) 103.1231 -DE/DX = 0.0 ! ! D70 D(13,11,14,15) -0.0131 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 21:28:15 2018.