Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 788. 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 24-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS QST3 OPT guess1_ ALIX.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,qst3) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-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=4,14=-1,18=20,26=3,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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=1,14=-1,18=20,26=3,27=203/3(-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 -0.61597 0.59185 0.20528 C -1.46962 -0.40096 -0.07895 H -1.03345 1.55028 0.51264 H -1.13568 -1.38694 -0.39261 H -2.54342 -0.25714 -0.00597 C 0.85379 0.54608 0.15211 C 1.62136 -0.49722 -0.19076 H 1.35111 1.47603 0.42635 H 2.70448 -0.42055 -0.19583 H 1.20503 -1.45983 -0.47725 C -0.56619 -3.73823 0.03871 C 0.75492 -3.72515 -0.07326 H -1.21411 -4.30518 -0.64317 H -1.10117 -3.18304 0.82085 H 1.40284 -3.15821 0.60863 H 1.2899 -4.28034 -0.8554 Add virtual bond connecting atoms H14 and H4 Dist= 4.10D+00. Add virtual bond connecting atoms H15 and H10 Dist= 3.83D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66626 1.33307 -0.00029 C -1.52701 0.1033 0.0002 H -1.19852 2.28419 -0.00066 H -2.19937 0.1541 -0.8689 H -2.19866 0.15441 0.86984 C 0.66623 1.33308 -0.00011 C 1.527 0.10334 0.00047 H 1.19847 2.28421 -0.0003 H 2.19825 0.15417 0.87044 H 2.19977 0.15444 -0.8683 C -0.78082 -1.25817 0.00017 C 0.78085 -1.25815 -0.00052 H -1.12114 -1.83122 -0.8688 H -1.1205 -1.83098 0.86954 H 1.12122 -1.8319 0.86797 H 1.1205 -1.83026 -0.87036 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.323 0.70362 -0.28978 C -0.44693 1.43717 0.48945 H -1.87097 1.21342 -1.08096 H -0.12633 1.06847 1.45705 H -0.39404 2.51752 0.37867 C -1.32299 -0.70355 -0.28975 C -0.44701 -1.43718 0.48955 H -1.87089 -1.21333 -1.08099 H -0.39424 -2.51753 0.3787 H -0.12647 -1.06863 1.45736 C 1.57696 0.69297 -0.22716 C 1.57689 -0.69301 -0.22743 H 2.07558 1.23573 0.57083 H 1.47413 1.23611 -1.15989 H 1.47406 -1.23586 -1.16027 H 2.0757 -1.23606 0.57023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 1.3398 1.5011 calculate D2E/DX2 analyti! ! R2 R(1,3) 1.0891 1.0897 1.0899 calculate D2E/DX2 analyti! ! R3 R(1,6) 1.4072 1.4714 1.3325 calculate D2E/DX2 analyti! ! R4 R(2,4) 1.084 1.0872 1.1 calculate D2E/DX2 analyti! ! R5 R(2,5) 1.0873 1.0858 1.1 calculate D2E/DX2 analyti! ! R6 R(2,11) 2.2723 3.4594 1.5525 calculate D2E/DX2 analyti! ! R7 R(4,14) 3.0721 2.1679 2.8507 calculate D2E/DX2 analyti! ! R8 R(6,7) 1.3831 1.3398 1.5011 calculate D2E/DX2 analyti! ! R9 R(6,8) 1.0891 1.0897 1.0899 calculate D2E/DX2 analyti! ! R10 R(7,9) 1.0873 1.0858 1.1 calculate D2E/DX2 analyti! ! R11 R(7,10) 1.0841 1.0872 1.1 calculate D2E/DX2 analyti! ! R12 R(7,12) 2.2724 3.3443 1.5525 calculate D2E/DX2 analyti! ! R13 R(10,15) 3.0727 2.0255 2.8502 calculate D2E/DX2 analyti! ! R14 R(11,12) 1.386 1.3259 1.5617 calculate D2E/DX2 analyti! ! R15 R(11,13) 1.0863 1.0983 1.0951 calculate D2E/DX2 analyti! ! R16 R(11,14) 1.0842 1.0983 1.0951 calculate D2E/DX2 analyti! ! R17 R(12,15) 1.0842 1.0983 1.0951 calculate D2E/DX2 analyti! ! R18 R(12,16) 1.0863 1.0983 1.0951 calculate D2E/DX2 analyti! ! A1 A(2,1,3) 118.6683 117.8715 115.7784 calculate D2E/DX2 analyti! ! A2 A(2,1,6) 122.0305 127.2785 124.99 calculate D2E/DX2 analyti! ! A3 A(3,1,6) 117.9117 114.85 119.2316 calculate D2E/DX2 analyti! ! A4 A(1,2,4) 120.6558 122.5129 108.2044 calculate D2E/DX2 analyti! ! A5 A(1,2,5) 120.027 121.1749 108.1998 calculate D2E/DX2 analyti! ! A6 A(1,2,11) 102.2865 122.7673 116.2846 calculate D2E/DX2 analyti! ! A7 A(4,2,5) 114.4895 116.3123 104.434 calculate D2E/DX2 analyti! ! A8 A(4,2,11) 84.6453 19.0447 109.5271 calculate D2E/DX2 analyti! ! A9 A(5,2,11) 104.4747 112.5664 109.5254 calculate D2E/DX2 analyti! ! A10 A(2,4,14) 51.3276 126.4957 41.8152 calculate D2E/DX2 analyti! ! A11 A(1,6,7) 122.0362 127.2785 124.9899 calculate D2E/DX2 analyti! ! A12 A(1,6,8) 117.908 114.85 119.2317 calculate D2E/DX2 analyti! ! A13 A(7,6,8) 118.6663 117.8715 115.7784 calculate D2E/DX2 analyti! ! A14 A(6,7,9) 120.0226 121.1749 108.2024 calculate D2E/DX2 analyti! ! A15 A(6,7,10) 120.6617 122.5129 108.2016 calculate D2E/DX2 analyti! ! A16 A(6,7,12) 102.2754 126.4536 116.2847 calculate D2E/DX2 analyti! ! A17 A(9,7,10) 114.4847 116.3123 104.4338 calculate D2E/DX2 analyti! ! A18 A(9,7,12) 104.4773 109.0716 109.5301 calculate D2E/DX2 analyti! ! A19 A(10,7,12) 84.664 19.1695 109.5227 calculate D2E/DX2 analyti! ! A20 A(7,10,15) 51.3167 124.3142 41.8454 calculate D2E/DX2 analyti! ! A21 A(2,11,12) 109.1181 104.3481 118.7254 calculate D2E/DX2 analyti! ! A22 A(2,11,13) 90.7749 108.8331 108.0314 calculate D2E/DX2 analyti! ! A23 A(2,11,14) 91.3039 53.7957 108.0343 calculate D2E/DX2 analyti! ! A24 A(12,11,13) 119.9876 122.7159 108.0843 calculate D2E/DX2 analyti! ! A25 A(12,11,14) 120.0513 122.718 108.0913 calculate D2E/DX2 analyti! ! A26 A(13,11,14) 115.1636 114.5661 105.0589 calculate D2E/DX2 analyti! ! A27 A(7,12,11) 109.1149 105.7023 118.7254 calculate D2E/DX2 analyti! ! A28 A(7,12,15) 91.3196 51.003 108.0326 calculate D2E/DX2 analyti! ! A29 A(7,12,16) 90.7784 109.6766 108.0333 calculate D2E/DX2 analyti! ! A30 A(11,12,15) 120.0573 122.7159 108.0867 calculate D2E/DX2 analyti! ! A31 A(11,12,16) 119.9839 122.718 108.0887 calculate D2E/DX2 analyti! ! A32 A(15,12,16) 115.154 114.5661 105.0588 calculate D2E/DX2 analyti! ! A33 A(4,14,11) 44.7059 91.6021 43.0342 calculate D2E/DX2 analyti! ! A34 A(10,15,12) 44.698 92.428 43.062 calculate D2E/DX2 analyti! ! D1 D(3,1,2,4) 160.591 179.9999 56.2756 calculate D2E/DX2 analyti! ! D2 D(3,1,2,5) 6.5455 -0.0001 -56.3273 calculate D2E/DX2 analyti! ! D3 D(3,1,2,11) -108.374 -157.3424 179.9771 calculate D2E/DX2 analyti! ! D4 D(6,1,2,4) -33.1501 -0.0001 -123.7353 calculate D2E/DX2 analyti! ! D5 D(6,1,2,5) 172.8044 180.0 123.6619 calculate D2E/DX2 analyti! ! D6 D(6,1,2,11) 57.8849 22.6577 -0.0337 calculate D2E/DX2 analyti! ! D7 D(2,1,6,7) 0.0046 -0.0012 0.0074 calculate D2E/DX2 analyti! ! D8 D(2,1,6,8) -166.3528 179.9988 -179.9876 calculate D2E/DX2 analyti! ! D9 D(3,1,6,7) 166.3627 179.9989 179.9961 calculate D2E/DX2 analyti! ! D10 D(3,1,6,8) 0.0053 -0.0012 0.0012 calculate D2E/DX2 analyti! ! D11 D(1,2,4,14) 107.1113 104.1181 157.8239 calculate D2E/DX2 analyti! ! D12 D(5,2,4,14) -97.4948 -75.8819 -87.0791 calculate D2E/DX2 analyti! ! D13 D(1,2,11,12) -49.4467 -21.4268 -0.0061 calculate D2E/DX2 analyti! ! D14 D(1,2,11,13) -171.7043 -154.0112 -123.419 calculate D2E/DX2 analyti! ! D15 D(1,2,11,14) 73.1033 98.8492 123.4189 calculate D2E/DX2 analyti! ! D16 D(4,2,11,12) 70.7988 73.9867 123.0089 calculate D2E/DX2 analyti! ! D17 D(4,2,11,13) -51.4588 -58.5977 -0.404 calculate D2E/DX2 analyti! ! D18 D(4,2,11,14) -166.6513 -165.7374 -113.5661 calculate D2E/DX2 analyti! ! D19 D(5,2,11,12) -175.2602 179.4846 -123.0136 calculate D2E/DX2 analyti! ! D20 D(5,2,11,13) 62.4822 46.9001 113.5735 calculate D2E/DX2 analyti! ! D21 D(5,2,11,14) -52.7103 -60.2395 0.4114 calculate D2E/DX2 analyti! ! D22 D(2,4,14,11) -161.971 -172.5988 -79.4901 calculate D2E/DX2 analyti! ! D23 D(1,6,7,9) -172.8056 179.9999 -123.6469 calculate D2E/DX2 analyti! ! D24 D(1,6,7,10) 33.1585 -0.0002 123.7505 calculate D2E/DX2 analyti! ! D25 D(1,6,7,12) -57.8933 -22.8189 0.0571 calculate D2E/DX2 analyti! ! D26 D(8,6,7,9) -6.5477 0.0 56.3482 calculate D2E/DX2 analyti! ! D27 D(8,6,7,10) -160.5836 179.9999 -56.2543 calculate D2E/DX2 analyti! ! D28 D(8,6,7,12) 108.3646 157.1811 -179.9478 calculate D2E/DX2 analyti! ! D29 D(6,7,10,15) -107.1061 -112.6893 -157.8272 calculate D2E/DX2 analyti! ! D30 D(9,7,10,15) 97.5092 67.3106 87.0742 calculate D2E/DX2 analyti! ! D31 D(6,7,12,11) 49.4749 15.6728 -0.091 calculate D2E/DX2 analyti! ! D32 D(6,7,12,15) -73.0875 -103.9812 -123.5083 calculate D2E/DX2 analyti! ! D33 D(6,7,12,16) 171.7291 149.8439 123.3296 calculate D2E/DX2 analyti! ! D34 D(9,7,12,11) 175.2793 175.1191 122.9239 calculate D2E/DX2 analyti! ! D35 D(9,7,12,15) 52.717 55.4652 -0.4934 calculate D2E/DX2 analyti! ! D36 D(9,7,12,16) -62.4665 -50.7098 -113.6555 calculate D2E/DX2 analyti! ! D37 D(10,7,12,11) -70.78 -69.1709 -123.0986 calculate D2E/DX2 analyti! ! D38 D(10,7,12,15) 166.6576 171.1752 113.484 calculate D2E/DX2 analyti! ! D39 D(10,7,12,16) 51.4742 65.0002 0.322 calculate D2E/DX2 analyti! ! D40 D(7,10,15,12) 161.9766 175.5074 79.4133 calculate D2E/DX2 analyti! ! D41 D(2,11,12,7) -0.0171 2.5291 0.0674 calculate D2E/DX2 analyti! ! D42 D(2,11,12,15) 103.2044 55.9213 123.458 calculate D2E/DX2 analyti! ! D43 D(2,11,12,16) -102.5243 -124.0782 -123.3258 calculate D2E/DX2 analyti! ! D44 D(13,11,12,7) 102.4898 126.6089 123.4541 calculate D2E/DX2 analyti! ! D45 D(13,11,12,15) -154.2886 -179.9988 -113.1552 calculate D2E/DX2 analyti! ! D46 D(13,11,12,16) -0.0174 0.0016 0.0609 calculate D2E/DX2 analyti! ! D47 D(14,11,12,7) -103.2181 -53.3925 -123.3295 calculate D2E/DX2 analyti! ! D48 D(14,11,12,15) 0.0035 -0.0002 0.0612 calculate D2E/DX2 analyti! ! D49 D(14,11,12,16) 154.2747 -179.9998 113.2773 calculate D2E/DX2 analyti! ! D50 D(12,11,14,4) 119.6776 86.2707 158.889 calculate D2E/DX2 analyti! ! D51 D(13,11,14,4) -84.8485 -93.7306 -85.8927 calculate D2E/DX2 analyti! ! D52 D(11,12,15,10) -119.6829 -85.452 -158.8953 calculate D2E/DX2 analyti! ! D53 D(16,12,15,10) 84.8619 94.5476 85.8835 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- 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 -1.323004 0.703624 -0.289780 2 6 0 -0.446932 1.437169 0.489446 3 1 0 -1.870965 1.213418 -1.080963 4 1 0 -0.126331 1.068467 1.457047 5 1 0 -0.394039 2.517522 0.378667 6 6 0 -1.322993 -0.703549 -0.289749 7 6 0 -0.447008 -1.437177 0.489548 8 1 0 -1.870893 -1.213325 -1.080990 9 1 0 -0.394242 -2.517534 0.378704 10 1 0 -0.126472 -1.068629 1.457361 11 6 0 1.576962 0.692968 -0.227161 12 6 0 1.576887 -0.693008 -0.227426 13 1 0 2.075582 1.235725 0.570834 14 1 0 1.474125 1.236106 -1.159885 15 1 0 1.474058 -1.235856 -1.160272 16 1 0 2.075704 -1.236057 0.570231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383034 0.000000 3 H 1.089092 2.131694 0.000000 4 H 2.148614 1.083964 3.083221 0.000000 5 H 2.144766 1.087305 2.452044 1.826015 0.000000 6 C 1.407173 2.440758 2.145007 2.761039 3.418338 7 C 2.440850 2.874346 3.394085 2.705021 3.956608 8 H 2.144968 3.393973 2.426743 3.832976 4.269768 9 H 3.418381 3.956604 4.269817 3.754198 5.035056 10 H 2.761353 2.705287 3.833286 2.137096 3.754418 11 C 2.900662 2.272335 3.589993 2.424616 2.753338 12 C 3.219291 3.024467 4.031212 2.973415 3.815678 13 H 3.546008 2.531853 4.278337 2.379447 2.789079 14 H 2.977339 2.539917 3.346098 3.072116 2.738468 15 H 3.513246 3.681961 4.146615 3.836862 4.466091 16 H 4.006644 3.676460 4.929763 3.308509 4.497297 6 7 8 9 10 6 C 0.000000 7 C 1.383063 0.000000 8 H 1.089095 2.131701 0.000000 9 H 2.144749 1.087309 2.451972 0.000000 10 H 2.148799 1.084082 3.083369 1.826069 0.000000 11 C 3.219304 3.024507 4.031213 3.815762 2.973638 12 C 2.900569 2.272441 3.589776 2.753477 2.425084 13 H 4.006457 3.676204 4.929608 4.497099 3.308326 14 H 3.513299 3.682095 4.146695 4.466303 3.837146 15 H 2.977357 2.540262 3.345966 2.738921 3.072729 16 H 3.546022 2.532002 4.278163 2.789175 2.380044 11 12 13 14 15 11 C 0.000000 12 C 1.385976 0.000000 13 H 1.086279 2.146142 0.000000 14 H 1.084227 2.145116 1.832250 0.000000 15 H 2.145145 1.084186 3.076893 2.471962 0.000000 16 H 2.146093 1.086268 2.471782 3.076815 1.832108 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 1.323004 -0.703625 -0.289780 2 6 0 0.446931 -1.437169 0.489446 3 1 0 1.870964 -1.213419 -1.080963 4 1 0 0.126331 -1.068467 1.457047 5 1 0 0.394038 -2.517522 0.378667 6 6 0 1.322993 0.703548 -0.289749 7 6 0 0.447009 1.437177 0.489548 8 1 0 1.870893 1.213324 -1.080990 9 1 0 0.394243 2.517534 0.378704 10 1 0 0.126472 1.068629 1.457361 11 6 0 -1.576962 -0.692967 -0.227161 12 6 0 -1.576887 0.693009 -0.227426 13 1 0 -2.075583 -1.235724 0.570834 14 1 0 -1.474126 -1.236105 -1.159885 15 1 0 -1.474058 1.235857 -1.160272 16 1 0 -2.075704 1.236058 0.570231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407269 3.4572126 2.2550175 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9733401227 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= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.543896531 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-01 1.63D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.85D-02 4.29D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-04 2.15D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.61D-07 6.82D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.78D-10 2.27D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-13 4.33D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 249 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) (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 -- -10.18530 -10.18528 -10.18099 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45842 -0.42156 Alpha occ. eigenvalues -- -0.40127 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21897 Alpha virt. eigenvalues -- -0.00861 0.01957 0.09611 0.10980 0.12509 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20356 Alpha virt. eigenvalues -- 0.20553 0.23970 0.25001 0.29349 0.32427 Alpha virt. eigenvalues -- 0.36492 0.43180 0.46598 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55562 0.57718 0.58426 0.61579 0.62706 Alpha virt. eigenvalues -- 0.64311 0.65789 0.67234 0.67544 0.73021 Alpha virt. eigenvalues -- 0.74530 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89382 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96126 0.98967 1.00750 1.05953 1.07023 Alpha virt. eigenvalues -- 1.11167 1.16088 1.23209 1.28860 1.38658 Alpha virt. eigenvalues -- 1.39799 1.49548 1.52968 1.60922 1.61221 Alpha virt. eigenvalues -- 1.73967 1.76519 1.82978 1.92164 1.93228 Alpha virt. eigenvalues -- 1.96088 1.97568 1.99293 2.03554 2.05341 Alpha virt. eigenvalues -- 2.09032 2.13048 2.19530 2.19765 2.25200 Alpha virt. eigenvalues -- 2.27790 2.27836 2.43192 2.52854 2.57665 Alpha virt. eigenvalues -- 2.60459 2.60928 2.67135 2.70071 2.87020 Alpha virt. eigenvalues -- 3.05004 4.12009 4.22894 4.27926 4.28730 Alpha virt. eigenvalues -- 4.43247 4.53696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789033 0.564584 0.369504 -0.029612 -0.026903 0.546367 2 C 0.564584 5.097577 -0.059617 0.370669 0.362276 -0.043049 3 H 0.369504 -0.059617 0.617453 0.005452 -0.007313 -0.045300 4 H -0.029612 0.370669 0.005452 0.564540 -0.043174 -0.013397 5 H -0.026903 0.362276 -0.007313 -0.043174 0.573359 0.005470 6 C 0.546367 -0.043049 -0.045300 -0.013397 0.005470 4.789082 7 C -0.043049 -0.030617 0.006654 0.005840 0.000390 0.564548 8 H -0.045300 0.006654 -0.008006 -0.000012 -0.000159 0.369501 9 H 0.005468 0.000390 -0.000159 -0.000092 -0.000007 -0.026901 10 H -0.013388 0.005829 -0.000012 0.005133 -0.000091 -0.029612 11 C -0.013580 0.090574 0.000601 -0.013429 -0.004596 -0.022201 12 C -0.022194 -0.014184 -0.000100 -0.006334 0.000937 -0.013579 13 H 0.000309 -0.008630 -0.000044 -0.002767 0.000388 0.000523 14 H -0.002513 -0.006997 0.000398 0.000916 -0.000780 0.000449 15 H 0.000449 0.000599 -0.000006 -0.000001 -0.000023 -0.002509 16 H 0.000523 0.000868 0.000006 0.000433 -0.000025 0.000309 7 8 9 10 11 12 1 C -0.043049 -0.045300 0.005468 -0.013388 -0.013580 -0.022194 2 C -0.030617 0.006654 0.000390 0.005829 0.090574 -0.014184 3 H 0.006654 -0.008006 -0.000159 -0.000012 0.000601 -0.000100 4 H 0.005840 -0.000012 -0.000092 0.005133 -0.013429 -0.006334 5 H 0.000390 -0.000159 -0.000007 -0.000091 -0.004596 0.000937 6 C 0.564548 0.369501 -0.026901 -0.029612 -0.022201 -0.013579 7 C 5.097599 -0.059613 0.362271 0.370658 -0.014183 0.090587 8 H -0.059613 0.617450 -0.007313 0.005451 -0.000100 0.000601 9 H 0.362271 -0.007313 0.573359 -0.043174 0.000937 -0.004591 10 H 0.370658 0.005451 -0.043174 0.564562 -0.006331 -0.013423 11 C -0.014183 -0.000100 0.000937 -0.006331 5.022959 0.570332 12 C 0.090587 0.000601 -0.004591 -0.013423 0.570332 5.022900 13 H 0.000867 0.000006 -0.000025 0.000433 0.376829 -0.038179 14 H 0.000601 -0.000006 -0.000023 -0.000001 0.382174 -0.034304 15 H -0.006994 0.000399 -0.000779 0.000916 -0.034298 0.382175 16 H -0.008622 -0.000044 0.000387 -0.002764 -0.038181 0.376828 13 14 15 16 1 C 0.000309 -0.002513 0.000449 0.000523 2 C -0.008630 -0.006997 0.000599 0.000868 3 H -0.000044 0.000398 -0.000006 0.000006 4 H -0.002767 0.000916 -0.000001 0.000433 5 H 0.000388 -0.000780 -0.000023 -0.000025 6 C 0.000523 0.000449 -0.002509 0.000309 7 C 0.000867 0.000601 -0.006994 -0.008622 8 H 0.000006 -0.000006 0.000399 -0.000044 9 H -0.000025 -0.000023 -0.000779 0.000387 10 H 0.000433 -0.000001 0.000916 -0.002764 11 C 0.376829 0.382174 -0.034298 -0.038181 12 C -0.038179 -0.034304 0.382175 0.376828 13 H 0.570625 -0.042360 0.004827 -0.008120 14 H -0.042360 0.553314 -0.007937 0.004827 15 H 0.004827 -0.007937 0.553321 -0.042372 16 H -0.008120 0.004827 -0.042372 0.570634 Mulliken charges: 1 1 C -0.079698 2 C -0.336927 3 H 0.120489 4 H 0.155834 5 H 0.140252 6 C -0.079700 7 C -0.336937 8 H 0.120491 9 H 0.140253 10 H 0.155813 11 C -0.297508 12 C -0.297471 13 H 0.145319 14 H 0.152242 15 H 0.152234 16 H 0.145316 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040791 2 C -0.040842 6 C 0.040791 7 C -0.040872 11 C 0.000053 12 C 0.000078 APT charges: 1 1 C -0.488943 2 C -0.832946 3 H 0.485043 4 H 0.328905 5 H 0.526315 6 C -0.488960 7 C -0.833084 8 H 0.485023 9 H 0.526329 10 H 0.328997 11 C -0.890640 12 C -0.890805 13 H 0.465678 14 H 0.406637 15 H 0.406696 16 H 0.465754 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003900 2 C 0.022275 6 C -0.003937 7 C 0.022242 11 C -0.018325 12 C -0.018355 Electronic spatial extent (au): = 615.2411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3942 Y= 0.0000 Z= 0.0064 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6365 YY= -35.6283 ZZ= -36.6995 XY= -0.0001 XZ= -2.5893 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9817 YY= 2.0265 ZZ= 0.9553 XY= -0.0001 XZ= -2.5893 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6436 YYY= -0.0004 ZZZ= 0.1713 XYY= -1.1167 XXY= 0.0009 XXZ= -1.8822 XZZ= -1.1887 YZZ= 0.0003 YYZ= -1.1647 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.3029 YYYY= -313.5947 ZZZZ= -102.5766 XXXY= -0.0055 XXXZ= -16.8134 YYYX= -0.0001 YYYZ= 0.0008 ZZZX= -2.7267 ZZZY= -0.0002 XXYY= -122.3034 XXZZ= -82.8296 YYZZ= -71.9592 XXYZ= -0.0009 YYXZ= -4.1431 ZZXY= 0.0007 N-N= 2.239733401227D+02 E-N=-9.900709704700D+02 KE= 2.321594314649D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.608 0.000 137.841 -12.371 0.000 74.219 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 0.000008752 0.000011160 -0.000009722 2 6 -0.000013607 0.000016979 -0.000018329 3 1 -0.000000398 -0.000002619 -0.000001009 4 1 0.000012959 -0.000007967 0.000041839 5 1 0.000000565 0.000001438 0.000002354 6 6 0.000008407 -0.000022956 -0.000002539 7 6 -0.000001736 0.000011071 0.000020261 8 1 -0.000000558 -0.000001961 0.000002764 9 1 0.000003007 0.000000950 0.000001078 10 1 -0.000002732 -0.000005945 -0.000034185 11 6 -0.000011479 -0.000001518 -0.000037847 12 6 0.000009463 0.000009416 0.000010254 13 1 0.000006101 -0.000000333 -0.000003003 14 1 -0.000000112 -0.000009234 0.000021817 15 1 -0.000017728 0.000006245 -0.000009579 16 1 -0.000000905 -0.000004726 0.000015847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041839 RMS 0.000013427 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038391 RMS 0.000007057 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00721 -0.00640 0.00135 0.00562 0.01086 Eigenvalues --- 0.01336 0.01521 0.01709 0.01752 0.01954 Eigenvalues --- 0.02029 0.02193 0.02309 0.02455 0.02865 Eigenvalues --- 0.03124 0.04083 0.04439 0.04461 0.04745 Eigenvalues --- 0.05407 0.05906 0.05979 0.07131 0.09785 Eigenvalues --- 0.12291 0.12468 0.15739 0.28586 0.29161 Eigenvalues --- 0.34895 0.35383 0.35628 0.35988 0.36032 Eigenvalues --- 0.36084 0.36285 0.36554 0.36834 0.44911 Eigenvalues --- 0.45294 0.500311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 D24 D4 R13 1 0.39744 0.36704 -0.20814 0.20813 -0.20646 D27 D1 A8 A19 R7 1 -0.20085 0.19984 -0.19145 -0.19121 -0.17400 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02621 -0.02621 0.00000 -0.00721 2 R2 0.00000 0.00000 0.00000 -0.00640 3 R3 -0.03111 0.03111 0.00000 0.00135 4 R4 0.01103 -0.01103 0.00000 0.00562 5 R5 0.00238 -0.00238 0.00000 0.01086 6 R6 -0.39744 0.39744 0.00000 0.01336 7 R7 0.17400 -0.17400 0.00000 0.01521 8 R8 0.02808 -0.02808 0.00000 0.01709 9 R9 0.00000 0.00000 0.00000 0.01752 10 R10 0.00238 -0.00238 0.00000 0.01954 11 R11 0.01217 -0.01217 0.00000 0.02029 12 R12 -0.36704 0.36704 0.00000 0.02193 13 R13 0.20646 -0.20646 0.00000 0.02309 14 R14 0.04623 -0.04623 0.00000 0.02455 15 R15 -0.00145 0.00145 0.00000 0.02865 16 R16 0.00687 -0.00687 0.00001 0.03124 17 R17 0.00734 -0.00734 0.00000 0.04083 18 R18 -0.00145 0.00145 -0.00001 0.04439 19 A1 -0.01298 0.01298 0.00000 0.04461 20 A2 0.01276 -0.01276 0.00000 0.04745 21 A3 -0.00142 0.00142 0.00000 0.05407 22 A4 0.00672 -0.00672 0.00000 0.05906 23 A5 -0.03654 0.03654 0.00000 0.05979 24 A6 -0.04541 0.04541 0.00000 0.07131 25 A7 -0.01804 0.01804 -0.00001 0.09785 26 A8 0.19145 -0.19145 0.00000 0.12291 27 A9 -0.01818 0.01818 0.00000 0.12468 28 A10 -0.16550 0.16550 -0.00001 0.15739 29 A11 0.01480 -0.01480 0.00000 0.28586 30 A12 -0.00275 0.00275 0.00000 0.29161 31 A13 -0.01345 0.01345 0.00001 0.34895 32 A14 -0.03782 0.03782 0.00000 0.35383 33 A15 0.01810 -0.01810 0.00001 0.35628 34 A16 -0.05506 0.05506 0.00001 0.35988 35 A17 -0.02817 0.02817 0.00000 0.36032 36 A18 -0.00724 0.00724 0.00000 0.36084 37 A19 0.19121 -0.19121 0.00000 0.36285 38 A20 -0.15973 0.15973 -0.00003 0.36554 39 A21 0.03378 -0.03378 0.00000 0.36834 40 A22 -0.02235 0.02235 0.00000 0.44911 41 A23 0.10731 -0.10731 0.00001 0.45294 42 A24 -0.02323 0.02323 0.00000 0.50031 43 A25 -0.03166 0.03166 0.000001000.00000 44 A26 0.00490 -0.00490 0.000001000.00000 45 A27 0.03101 -0.03101 0.000001000.00000 46 A28 0.11480 -0.11480 0.000001000.00000 47 A29 -0.02568 0.02568 0.000001000.00000 48 A30 -0.03297 0.03297 0.000001000.00000 49 A31 -0.02416 0.02416 0.000001000.00000 50 A32 0.00674 -0.00674 0.000001000.00000 51 A33 -0.08107 0.08107 0.000001000.00000 52 A34 -0.08297 0.08297 0.000001000.00000 53 D1 -0.19984 0.19984 0.000001000.00000 54 D2 -0.07366 0.07366 0.000001000.00000 55 D3 0.00140 -0.00140 0.000001000.00000 56 D4 -0.20813 0.20813 0.000001000.00000 57 D5 -0.08195 0.08195 0.000001000.00000 58 D6 -0.00689 0.00689 0.000001000.00000 59 D7 0.00163 -0.00163 0.000001000.00000 60 D8 0.01030 -0.01030 0.000001000.00000 61 D9 -0.00813 0.00813 0.000001000.00000 62 D10 0.00054 -0.00054 0.000001000.00000 63 D11 0.10182 -0.10182 0.000001000.00000 64 D12 -0.02280 0.02280 0.000001000.00000 65 D13 0.00779 -0.00779 0.000001000.00000 66 D14 0.03440 -0.03440 0.000001000.00000 67 D15 0.02744 -0.02744 0.000001000.00000 68 D16 0.05163 -0.05163 0.000001000.00000 69 D17 0.07824 -0.07824 0.000001000.00000 70 D18 0.07129 -0.07129 0.000001000.00000 71 D19 0.07888 -0.07888 0.000001000.00000 72 D20 0.10549 -0.10549 0.000001000.00000 73 D21 0.09854 -0.09854 0.000001000.00000 74 D22 0.13272 -0.13272 0.000001000.00000 75 D23 0.07934 -0.07934 0.000001000.00000 76 D24 0.20814 -0.20814 0.000001000.00000 77 D25 0.01033 -0.01033 0.000001000.00000 78 D26 0.07204 -0.07204 0.000001000.00000 79 D27 0.20085 -0.20085 0.000001000.00000 80 D28 0.00304 -0.00304 0.000001000.00000 81 D29 -0.09121 0.09121 0.000001000.00000 82 D30 0.03411 -0.03411 0.000001000.00000 83 D31 0.00125 -0.00125 0.000001000.00000 84 D32 -0.01952 0.01952 0.000001000.00000 85 D33 -0.02841 0.02841 0.000001000.00000 86 D34 -0.07089 0.07089 0.000001000.00000 87 D35 -0.09165 0.09165 0.000001000.00000 88 D36 -0.10054 0.10054 0.000001000.00000 89 D37 -0.05399 0.05399 0.000001000.00000 90 D38 -0.07476 0.07476 0.000001000.00000 91 D39 -0.08365 0.08365 0.000001000.00000 92 D40 -0.13702 0.13702 0.000001000.00000 93 D41 -0.00644 0.00644 0.000001000.00000 94 D42 0.14246 -0.14246 0.000001000.00000 95 D43 0.01666 -0.01666 0.000001000.00000 96 D44 -0.02306 0.02306 0.000001000.00000 97 D45 0.12583 -0.12583 0.000001000.00000 98 D46 0.00003 -0.00003 0.000001000.00000 99 D47 -0.14843 0.14843 0.000001000.00000 100 D48 0.00047 -0.00047 0.000001000.00000 101 D49 -0.12533 0.12533 0.000001000.00000 102 D50 0.14363 -0.14363 0.000001000.00000 103 D51 0.01764 -0.01764 0.000001000.00000 104 D52 -0.14612 0.14612 0.000001000.00000 105 D53 -0.01909 0.01909 0.000001000.00000 RFO step: Lambda0=5.251155153D-11 Lambda=-6.39814644D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.03120341 RMS(Int)= 0.00058137 Iteration 2 RMS(Cart)= 0.00048202 RMS(Int)= 0.00023935 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00023935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61356 0.00001 0.00000 0.01990 0.01996 2.63352 R2 2.05809 0.00000 0.00000 -0.00045 -0.00045 2.05763 R3 2.65917 0.00002 0.00000 -0.01961 -0.01946 2.63971 R4 2.04840 0.00004 0.00000 -0.00215 -0.00209 2.04631 R5 2.05471 0.00000 0.00000 -0.00053 -0.00053 2.05418 R6 4.29409 0.00000 0.00000 -0.15242 -0.15258 4.14151 R7 5.80546 0.00001 0.00000 -0.10855 -0.10851 5.69694 R8 2.61361 -0.00001 0.00000 0.02015 0.02025 2.63386 R9 2.05809 0.00000 0.00000 -0.00048 -0.00048 2.05761 R10 2.05472 0.00000 0.00000 -0.00058 -0.00058 2.05414 R11 2.04862 -0.00003 0.00000 -0.00256 -0.00259 2.04603 R12 4.29429 -0.00001 0.00000 -0.16596 -0.16612 4.12817 R13 5.80662 -0.00001 0.00000 -0.12237 -0.12224 5.68438 R14 2.61912 -0.00001 0.00000 0.02853 0.02838 2.64750 R15 2.05277 0.00000 0.00000 0.00010 0.00010 2.05287 R16 2.04889 -0.00003 0.00000 -0.00280 -0.00277 2.04612 R17 2.04881 0.00002 0.00000 -0.00309 -0.00315 2.04567 R18 2.05275 0.00001 0.00000 0.00015 0.00015 2.05290 A1 2.07115 0.00000 0.00000 0.00634 0.00632 2.07747 A2 2.12983 0.00000 0.00000 -0.01789 -0.01784 2.11199 A3 2.05795 0.00000 0.00000 0.01037 0.01033 2.06828 A4 2.10584 0.00000 0.00000 -0.01961 -0.01946 2.08638 A5 2.09487 0.00000 0.00000 0.01003 0.00975 2.10461 A6 1.78524 -0.00001 0.00000 0.01187 0.01215 1.79739 A7 1.99822 0.00000 0.00000 -0.00308 -0.00344 1.99478 A8 1.47734 0.00000 0.00000 0.00117 0.00122 1.47856 A9 1.82343 0.00000 0.00000 0.01191 0.01147 1.83490 A10 0.89583 -0.00001 0.00000 -0.02432 -0.02427 0.87156 A11 2.12993 0.00000 0.00000 -0.01883 -0.01875 2.11118 A12 2.05788 0.00000 0.00000 0.01054 0.01050 2.06838 A13 2.07112 0.00000 0.00000 0.00686 0.00681 2.07792 A14 2.09479 0.00000 0.00000 0.01023 0.00990 2.10469 A15 2.10594 0.00000 0.00000 -0.02164 -0.02150 2.08445 A16 1.78504 -0.00001 0.00000 0.01592 0.01626 1.80130 A17 1.99814 0.00000 0.00000 -0.00185 -0.00219 1.99594 A18 1.82347 0.00000 0.00000 0.00856 0.00808 1.83155 A19 1.47767 0.00000 0.00000 0.00151 0.00155 1.47921 A20 0.89564 0.00000 0.00000 -0.02653 -0.02662 0.86902 A21 1.90447 0.00000 0.00000 -0.00162 -0.00170 1.90277 A22 1.58432 0.00000 0.00000 0.04614 0.04583 1.63015 A23 1.59355 0.00000 0.00000 -0.00523 -0.00521 1.58834 A24 2.09418 0.00000 0.00000 0.00065 0.00031 2.09449 A25 2.09529 0.00000 0.00000 -0.01636 -0.01630 2.07899 A26 2.00998 0.00000 0.00000 -0.00053 -0.00108 2.00890 A27 1.90441 0.00001 0.00000 0.00064 0.00059 1.90500 A28 1.59383 -0.00001 0.00000 -0.00786 -0.00792 1.58591 A29 1.58438 0.00000 0.00000 0.04834 0.04806 1.63244 A30 2.09540 0.00000 0.00000 -0.01661 -0.01654 2.07886 A31 2.09411 0.00000 0.00000 0.00037 -0.00011 2.09400 A32 2.00982 0.00001 0.00000 -0.00087 -0.00138 2.00844 A33 0.78027 0.00000 0.00000 -0.01821 -0.01810 0.76216 A34 0.78013 0.00000 0.00000 -0.01746 -0.01742 0.76271 D1 2.80284 0.00000 0.00000 0.00026 0.00024 2.80308 D2 0.11424 0.00000 0.00000 0.03315 0.03317 0.14741 D3 -1.89148 0.00000 0.00000 0.00425 0.00418 -1.88730 D4 -0.57858 0.00000 0.00000 -0.00394 -0.00394 -0.58252 D5 3.01601 0.00000 0.00000 0.02895 0.02899 3.04500 D6 1.01028 0.00000 0.00000 0.00006 0.00000 1.01028 D7 0.00008 0.00000 0.00000 -0.00087 -0.00091 -0.00083 D8 -2.90340 0.00000 0.00000 0.00491 0.00489 -2.89851 D9 2.90358 0.00000 0.00000 -0.00553 -0.00557 2.89801 D10 0.00009 0.00000 0.00000 0.00025 0.00023 0.00032 D11 1.86944 -0.00001 0.00000 -0.00695 -0.00744 1.86200 D12 -1.70160 0.00000 0.00000 -0.03459 -0.03481 -1.73642 D13 -0.86301 0.00000 0.00000 -0.01628 -0.01607 -0.87907 D14 -2.99680 0.00000 0.00000 -0.03591 -0.03589 -3.03269 D15 1.27589 0.00000 0.00000 -0.03670 -0.03635 1.23954 D16 1.23567 0.00000 0.00000 -0.03590 -0.03551 1.20016 D17 -0.89813 0.00000 0.00000 -0.05553 -0.05533 -0.95346 D18 -2.90861 0.00000 0.00000 -0.05632 -0.05580 -2.96441 D19 -3.05887 0.00000 0.00000 -0.03866 -0.03860 -3.09747 D20 1.09052 0.00000 0.00000 -0.05829 -0.05842 1.03210 D21 -0.91997 0.00000 0.00000 -0.05908 -0.05888 -0.97885 D22 -2.82693 0.00001 0.00000 -0.07032 -0.07086 -2.89778 D23 -3.01603 0.00000 0.00000 -0.02854 -0.02859 -3.04462 D24 0.57872 0.00000 0.00000 0.00555 0.00547 0.58420 D25 -1.01043 0.00000 0.00000 -0.00080 -0.00071 -1.01114 D26 -0.11428 0.00000 0.00000 -0.03392 -0.03397 -0.14824 D27 -2.80271 0.00000 0.00000 0.00018 0.00010 -2.80261 D28 1.89132 0.00000 0.00000 -0.00617 -0.00608 1.88524 D29 -1.86935 0.00001 0.00000 0.00047 0.00099 -1.86837 D30 1.70186 0.00000 0.00000 0.02945 0.02965 1.73151 D31 0.86350 0.00000 0.00000 0.01081 0.01059 0.87409 D32 -1.27562 0.00001 0.00000 0.03205 0.03173 -1.24389 D33 2.99724 0.00000 0.00000 0.03158 0.03164 3.02888 D34 3.05920 0.00000 0.00000 0.03380 0.03372 3.09292 D35 0.92008 0.00001 0.00000 0.05505 0.05485 0.97494 D36 -1.09025 0.00000 0.00000 0.05458 0.05477 -1.03548 D37 -1.23534 0.00000 0.00000 0.03236 0.03195 -1.20339 D38 2.90872 0.00000 0.00000 0.05360 0.05309 2.96181 D39 0.89839 0.00000 0.00000 0.05314 0.05301 0.95140 D40 2.82703 0.00001 0.00000 0.06650 0.06699 2.89401 D41 -0.00030 0.00000 0.00000 0.00343 0.00350 0.00320 D42 1.80126 0.00000 0.00000 -0.01417 -0.01399 1.78727 D43 -1.78939 0.00000 0.00000 -0.05767 -0.05739 -1.84678 D44 1.78878 0.00001 0.00000 0.06041 0.06020 1.84899 D45 -2.69284 0.00000 0.00000 0.04280 0.04271 -2.65013 D46 -0.00030 0.00000 0.00000 -0.00070 -0.00069 -0.00100 D47 -1.80150 0.00001 0.00000 0.01915 0.01900 -1.78249 D48 0.00006 0.00000 0.00000 0.00155 0.00151 0.00157 D49 2.69260 0.00000 0.00000 -0.04195 -0.04189 2.65071 D50 2.08877 0.00000 0.00000 -0.03305 -0.03363 2.05514 D51 -1.48089 0.00000 0.00000 -0.07187 -0.07229 -1.55317 D52 -2.08886 0.00000 0.00000 0.03062 0.03115 -2.05772 D53 1.48112 0.00000 0.00000 0.07156 0.07194 1.55306 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.108680 0.001800 NO RMS Displacement 0.031194 0.001200 NO Predicted change in Energy=-5.234284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312918 0.699019 -0.309817 2 6 0 -0.418738 1.416704 0.482322 3 1 0 -1.856543 1.219102 -1.096956 4 1 0 -0.115562 1.016653 1.441816 5 1 0 -0.363964 2.500068 0.412019 6 6 0 -1.312015 -0.697854 -0.311266 7 6 0 -0.415703 -1.415146 0.479133 8 1 0 -1.854676 -1.217095 -1.099605 9 1 0 -0.358628 -2.498244 0.406928 10 1 0 -0.114961 -1.015124 1.439236 11 6 0 1.534315 0.699256 -0.206101 12 6 0 1.533044 -0.701737 -0.203231 13 1 0 2.077143 1.243590 0.561462 14 1 0 1.417281 1.224308 -1.145777 15 1 0 1.416547 -1.230181 -1.140794 16 1 0 2.075816 -1.243457 0.566244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393598 0.000000 3 H 1.088854 2.144866 0.000000 4 H 2.145407 1.082859 3.085023 0.000000 5 H 2.159940 1.087024 2.479047 1.822829 0.000000 6 C 1.396874 2.428802 2.142088 2.728430 3.413012 7 C 2.428401 2.831853 3.391067 2.632583 3.916131 8 H 2.142140 3.391359 2.436199 3.804336 4.280717 9 H 3.412753 3.916136 4.280663 3.672136 4.998318 10 H 2.726275 2.630922 3.802255 2.031779 3.670661 11 C 2.849121 2.191591 3.544259 2.353395 2.688579 12 C 3.173795 2.960950 3.997207 2.894296 3.772098 13 H 3.542343 2.503128 4.269055 2.373706 2.749558 14 H 2.903230 2.461441 3.274192 3.014693 2.688332 15 H 3.444171 3.606768 4.088278 3.750400 4.415451 16 H 4.003026 3.647780 4.928882 3.267547 4.471051 6 7 8 9 10 6 C 0.000000 7 C 1.393776 0.000000 8 H 1.088840 2.145293 0.000000 9 H 2.160128 1.087002 2.479748 0.000000 10 H 2.144261 1.082711 3.084335 1.823370 0.000000 11 C 3.172470 2.956824 3.994498 3.766038 2.892463 12 C 2.847111 2.184533 3.541995 2.679208 2.347729 13 H 4.002155 3.645536 4.926796 4.467458 3.267659 14 H 3.440955 3.600956 4.082682 4.407056 3.747682 15 H 2.901127 2.452654 3.271509 2.674822 3.008043 16 H 3.541907 2.498946 4.269019 2.743427 2.369337 11 12 13 14 15 11 C 0.000000 12 C 1.400996 0.000000 13 H 1.086331 2.159884 0.000000 14 H 1.082759 2.147427 1.830425 0.000000 15 H 2.147149 1.082520 3.074672 2.454494 0.000000 16 H 2.159601 1.086349 2.487052 3.074826 1.829970 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 1.324086 -0.688824 -0.279341 2 6 0 0.417704 -1.414055 0.491780 3 1 0 1.889179 -1.203952 -1.054528 4 1 0 0.090012 -1.017351 1.444580 5 1 0 0.372650 -2.497719 0.419236 6 6 0 1.312743 0.708004 -0.279487 7 6 0 0.393511 1.417695 0.491202 8 1 0 1.869109 1.232165 -1.054913 9 1 0 0.329957 2.500417 0.418755 10 1 0 0.074236 1.014367 1.443909 11 6 0 -1.524678 -0.710457 -0.239778 12 6 0 -1.533975 0.690502 -0.235554 13 1 0 -2.080554 -1.259688 0.514850 14 1 0 -1.382585 -1.233572 -1.177076 15 1 0 -1.400364 1.220847 -1.169755 16 1 0 -2.097981 1.227293 0.522014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4136467 3.5851803 2.3258787 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9034076995 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= 110 RedAO= T EigKep= 2.18D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS QST3 OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.000418 0.008624 -0.003711 Ang= -1.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.544477617 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0103 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 -0.000553876 -0.000899216 -0.000813306 2 6 0.008776635 -0.003483715 -0.001439976 3 1 -0.000740579 0.000245573 0.000675109 4 1 -0.002932599 0.002016513 0.002823487 5 1 -0.000197557 -0.000003007 -0.000772455 6 6 -0.000535246 0.000882381 -0.000882265 7 6 0.008666686 0.003587153 -0.001356863 8 1 -0.000734625 -0.000247833 0.000672353 9 1 -0.000273367 -0.000010518 -0.000653159 10 1 -0.002985775 -0.002179006 0.003007064 11 6 -0.008348908 0.003790594 0.000959909 12 6 -0.008384484 -0.003678718 0.000849518 13 1 0.000929416 -0.000478028 -0.000271738 14 1 0.003101085 0.000371793 -0.001164114 15 1 0.003298887 -0.000385204 -0.001387464 16 1 0.000914310 0.000471239 -0.000246102 ------------------------------------------------------------------- Cartesian Forces: Max 0.008776635 RMS 0.002983210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004559227 RMS 0.000928491 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00819 -0.00679 0.00135 0.00562 0.01088 Eigenvalues --- 0.01336 0.01521 0.01709 0.01752 0.01953 Eigenvalues --- 0.02028 0.02192 0.02308 0.02454 0.02865 Eigenvalues --- 0.03123 0.04080 0.04437 0.04459 0.04743 Eigenvalues --- 0.05405 0.05906 0.05976 0.07129 0.09779 Eigenvalues --- 0.12290 0.12467 0.15738 0.28577 0.29151 Eigenvalues --- 0.34884 0.35383 0.35620 0.35988 0.36031 Eigenvalues --- 0.36083 0.36283 0.36550 0.36822 0.44908 Eigenvalues --- 0.45288 0.499901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 D24 D4 R13 1 0.40382 0.37431 -0.20916 0.20880 -0.20126 D27 D1 A8 A19 R7 1 -0.20094 0.19957 -0.19100 -0.19083 -0.16962 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02681 -0.02681 -0.00891 -0.00819 2 R2 -0.00002 0.00002 -0.00144 -0.00679 3 R3 -0.03245 0.03245 0.00000 0.00135 4 R4 0.01075 -0.01075 0.00000 0.00562 5 R5 0.00236 -0.00236 0.00009 0.01088 6 R6 -0.40382 0.40382 0.00000 0.01336 7 R7 0.16962 -0.16962 0.00000 0.01521 8 R8 0.02869 -0.02869 0.00004 0.01709 9 R9 -0.00002 0.00002 0.00001 0.01752 10 R10 0.00235 -0.00235 0.00001 0.01953 11 R11 0.01205 -0.01205 0.00008 0.02028 12 R12 -0.37431 0.37431 0.00000 0.02192 13 R13 0.20126 -0.20126 0.00005 0.02308 14 R14 0.04795 -0.04795 0.00000 0.02454 15 R15 -0.00144 0.00144 0.00000 0.02865 16 R16 0.00669 -0.00669 0.00000 0.03123 17 R17 0.00745 -0.00745 0.00008 0.04080 18 R18 -0.00144 0.00144 0.00001 0.04437 19 A1 -0.01197 0.01197 0.00000 0.04459 20 A2 0.01041 -0.01041 0.00000 0.04743 21 A3 -0.00037 0.00037 0.00002 0.05405 22 A4 0.00520 -0.00520 -0.00003 0.05906 23 A5 -0.03589 0.03589 0.00000 0.05976 24 A6 -0.04342 0.04342 -0.00001 0.07129 25 A7 -0.02111 0.02111 -0.00015 0.09779 26 A8 0.19100 -0.19100 -0.00003 0.12290 27 A9 -0.01608 0.01608 0.00000 0.12467 28 A10 -0.16648 0.16648 0.00000 0.15738 29 A11 0.01238 -0.01238 -0.00001 0.28577 30 A12 -0.00177 0.00177 -0.00009 0.29151 31 A13 -0.01230 0.01230 -0.00030 0.34884 32 A14 -0.03724 0.03724 0.00000 0.35383 33 A15 0.01576 -0.01576 -0.00026 0.35620 34 A16 -0.05304 0.05304 0.00000 0.35988 35 A17 -0.03068 0.03068 -0.00001 0.36031 36 A18 -0.00504 0.00504 0.00000 0.36083 37 A19 0.19083 -0.19083 0.00012 0.36283 38 A20 -0.16060 0.16060 -0.00002 0.36550 39 A21 0.03389 -0.03389 0.00023 0.36822 40 A22 -0.01980 0.01980 0.00010 0.44908 41 A23 0.10774 -0.10774 0.00000 0.45288 42 A24 -0.02502 0.02502 0.00065 0.49990 43 A25 -0.03083 0.03083 0.000001000.00000 44 A26 0.00020 -0.00020 0.000001000.00000 45 A27 0.03115 -0.03115 0.000001000.00000 46 A28 0.11526 -0.11526 0.000001000.00000 47 A29 -0.02287 0.02287 0.000001000.00000 48 A30 -0.03237 0.03237 0.000001000.00000 49 A31 -0.02590 0.02590 0.000001000.00000 50 A32 0.00187 -0.00187 0.000001000.00000 51 A33 -0.08299 0.08299 0.000001000.00000 52 A34 -0.08477 0.08477 0.000001000.00000 53 D1 -0.19957 0.19957 0.000001000.00000 54 D2 -0.07301 0.07301 0.000001000.00000 55 D3 0.00125 -0.00125 0.000001000.00000 56 D4 -0.20880 0.20880 0.000001000.00000 57 D5 -0.08223 0.08223 0.000001000.00000 58 D6 -0.00797 0.00797 0.000001000.00000 59 D7 0.00180 -0.00180 0.000001000.00000 60 D8 0.01143 -0.01143 0.000001000.00000 61 D9 -0.00897 0.00897 0.000001000.00000 62 D10 0.00066 -0.00066 0.000001000.00000 63 D11 0.09904 -0.09904 0.000001000.00000 64 D12 -0.02449 0.02449 0.000001000.00000 65 D13 0.00644 -0.00644 0.000001000.00000 66 D14 0.03278 -0.03278 0.000001000.00000 67 D15 0.02555 -0.02555 0.000001000.00000 68 D16 0.05137 -0.05137 0.000001000.00000 69 D17 0.07771 -0.07771 0.000001000.00000 70 D18 0.07047 -0.07047 0.000001000.00000 71 D19 0.07786 -0.07786 0.000001000.00000 72 D20 0.10420 -0.10420 0.000001000.00000 73 D21 0.09697 -0.09697 0.000001000.00000 74 D22 0.12662 -0.12662 0.000001000.00000 75 D23 0.07979 -0.07979 0.000001000.00000 76 D24 0.20916 -0.20916 0.000001000.00000 77 D25 0.01129 -0.01129 0.000001000.00000 78 D26 0.07158 -0.07158 0.000001000.00000 79 D27 0.20094 -0.20094 0.000001000.00000 80 D28 0.00308 -0.00308 0.000001000.00000 81 D29 -0.08888 0.08888 0.000001000.00000 82 D30 0.03558 -0.03558 0.000001000.00000 83 D31 0.00253 -0.00253 0.000001000.00000 84 D32 -0.01749 0.01749 0.000001000.00000 85 D33 -0.02700 0.02700 0.000001000.00000 86 D34 -0.06991 0.06991 0.000001000.00000 87 D35 -0.08992 0.08992 0.000001000.00000 88 D36 -0.09943 0.09943 0.000001000.00000 89 D37 -0.05382 0.05382 0.000001000.00000 90 D38 -0.07384 0.07384 0.000001000.00000 91 D39 -0.08335 0.08335 0.000001000.00000 92 D40 -0.13155 0.13155 0.000001000.00000 93 D41 -0.00631 0.00631 0.000001000.00000 94 D42 0.14125 -0.14125 0.000001000.00000 95 D43 0.01456 -0.01456 0.000001000.00000 96 D44 -0.02081 0.02081 0.000001000.00000 97 D45 0.12676 -0.12676 0.000001000.00000 98 D46 0.00006 -0.00006 0.000001000.00000 99 D47 -0.14706 0.14706 0.000001000.00000 100 D48 0.00051 -0.00051 0.000001000.00000 101 D49 -0.12619 0.12619 0.000001000.00000 102 D50 0.14118 -0.14118 0.000001000.00000 103 D51 0.01456 -0.01456 0.000001000.00000 104 D52 -0.14369 0.14369 0.000001000.00000 105 D53 -0.01597 0.01597 0.000001000.00000 RFO step: Lambda0=5.706566671D-03 Lambda=-7.08178310D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.04061692 RMS(Int)= 0.00147046 Iteration 2 RMS(Cart)= 0.00123315 RMS(Int)= 0.00060818 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00060817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63352 0.00106 0.00000 0.01248 0.01252 2.64604 R2 2.05763 0.00000 0.00000 -0.00044 -0.00044 2.05719 R3 2.63971 -0.00035 0.00000 -0.00832 -0.00819 2.63152 R4 2.04631 0.00000 0.00000 -0.00600 -0.00516 2.04114 R5 2.05418 0.00004 0.00000 -0.00140 -0.00140 2.05278 R6 4.14151 -0.00456 0.00000 -0.00945 -0.00913 4.13238 R7 5.69694 0.00085 0.00000 -0.16117 -0.16214 5.53481 R8 2.63386 0.00109 0.00000 0.01222 0.01230 2.64616 R9 2.05761 0.00000 0.00000 -0.00047 -0.00047 2.05714 R10 2.05414 0.00004 0.00000 -0.00142 -0.00142 2.05271 R11 2.04603 -0.00004 0.00000 -0.00698 -0.00630 2.03972 R12 4.12817 -0.00439 0.00000 -0.03326 -0.03284 4.09533 R13 5.68438 0.00106 0.00000 -0.18384 -0.18462 5.49976 R14 2.64750 0.00191 0.00000 0.01497 0.01485 2.66235 R15 2.05287 0.00003 0.00000 0.00062 0.00062 2.05349 R16 2.04612 -0.00007 0.00000 -0.00530 -0.00443 2.04169 R17 2.04567 -0.00004 0.00000 -0.00598 -0.00528 2.04039 R18 2.05290 0.00005 0.00000 0.00069 0.00069 2.05360 A1 2.07747 -0.00008 0.00000 0.01053 0.01022 2.08769 A2 2.11199 0.00009 0.00000 -0.02093 -0.02025 2.09174 A3 2.06828 -0.00003 0.00000 0.00987 0.00960 2.07788 A4 2.08638 -0.00014 0.00000 -0.02283 -0.02302 2.06336 A5 2.10461 -0.00015 0.00000 0.02348 0.02280 2.12741 A6 1.79739 -0.00044 0.00000 0.02483 0.02372 1.82111 A7 1.99478 -0.00025 0.00000 0.00364 0.00422 1.99900 A8 1.47856 0.00174 0.00000 -0.06534 -0.06446 1.41409 A9 1.83490 0.00000 0.00000 0.01942 0.01839 1.85329 A10 0.87156 -0.00162 0.00000 0.03476 0.03529 0.90685 A11 2.11118 0.00011 0.00000 -0.02245 -0.02173 2.08945 A12 2.06838 -0.00004 0.00000 0.01050 0.01024 2.07862 A13 2.07792 -0.00009 0.00000 0.01108 0.01070 2.08862 A14 2.10469 -0.00016 0.00000 0.02388 0.02317 2.12786 A15 2.08445 -0.00006 0.00000 -0.02864 -0.02845 2.05600 A16 1.80130 -0.00050 0.00000 0.03229 0.03127 1.83256 A17 1.99594 -0.00032 0.00000 0.00820 0.00853 2.00447 A18 1.83155 0.00008 0.00000 0.01241 0.01127 1.84283 A19 1.47921 0.00175 0.00000 -0.06448 -0.06361 1.41561 A20 0.86902 -0.00158 0.00000 0.03004 0.03034 0.89936 A21 1.90277 0.00029 0.00000 -0.01365 -0.01349 1.88928 A22 1.63015 0.00006 0.00000 0.05009 0.04946 1.67962 A23 1.58834 0.00100 0.00000 -0.03958 -0.03937 1.54897 A24 2.09449 -0.00017 0.00000 0.00949 0.00953 2.10402 A25 2.07899 -0.00045 0.00000 -0.00770 -0.00915 2.06983 A26 2.00890 0.00001 0.00000 -0.00055 0.00056 2.00946 A27 1.90500 0.00028 0.00000 -0.01057 -0.01026 1.89474 A28 1.58591 0.00106 0.00000 -0.04419 -0.04413 1.54178 A29 1.63244 0.00004 0.00000 0.05331 0.05257 1.68501 A30 2.07886 -0.00048 0.00000 -0.00753 -0.00893 2.06993 A31 2.09400 -0.00017 0.00000 0.00929 0.00916 2.10316 A32 2.00844 0.00002 0.00000 -0.00153 -0.00032 2.00812 A33 0.76216 -0.00088 0.00000 0.00868 0.00993 0.77209 A34 0.76271 -0.00090 0.00000 0.00942 0.01059 0.77330 D1 2.80308 -0.00168 0.00000 0.07396 0.07363 2.87672 D2 0.14741 -0.00035 0.00000 0.06310 0.06335 0.21077 D3 -1.88730 0.00008 0.00000 0.00584 0.00601 -1.88129 D4 -0.58252 -0.00179 0.00000 0.07295 0.07296 -0.50956 D5 3.04500 -0.00046 0.00000 0.06210 0.06268 3.10767 D6 1.01028 -0.00003 0.00000 0.00484 0.00534 1.01562 D7 -0.00083 0.00001 0.00000 -0.00145 -0.00154 -0.00237 D8 -2.89851 0.00012 0.00000 0.00092 0.00052 -2.89799 D9 2.89801 -0.00010 0.00000 -0.00233 -0.00210 2.89591 D10 0.00032 0.00001 0.00000 0.00003 -0.00003 0.00029 D11 1.86200 0.00065 0.00000 -0.04772 -0.04668 1.81533 D12 -1.73642 -0.00057 0.00000 -0.03160 -0.03143 -1.76785 D13 -0.87907 0.00001 0.00000 -0.01924 -0.01918 -0.89825 D14 -3.03269 0.00008 0.00000 -0.04824 -0.04827 -3.08096 D15 1.23954 0.00000 0.00000 -0.04713 -0.04704 1.19250 D16 1.20016 0.00022 0.00000 -0.05599 -0.05663 1.14352 D17 -0.95346 0.00029 0.00000 -0.08500 -0.08572 -1.03918 D18 -2.96441 0.00021 0.00000 -0.08389 -0.08450 -3.04891 D19 -3.09747 0.00040 0.00000 -0.06852 -0.06873 3.11699 D20 1.03210 0.00048 0.00000 -0.09752 -0.09782 0.93429 D21 -0.97885 0.00039 0.00000 -0.09641 -0.09659 -1.07544 D22 -2.89778 0.00058 0.00000 -0.12094 -0.11929 -3.01707 D23 -3.04462 0.00043 0.00000 -0.06132 -0.06203 -3.10666 D24 0.58420 0.00181 0.00000 -0.07138 -0.07156 0.51264 D25 -1.01114 0.00005 0.00000 -0.00692 -0.00737 -1.01851 D26 -0.14824 0.00033 0.00000 -0.06381 -0.06421 -0.21245 D27 -2.80261 0.00170 0.00000 -0.07387 -0.07373 -2.87634 D28 1.88524 -0.00005 0.00000 -0.00941 -0.00954 1.87570 D29 -1.86837 -0.00061 0.00000 0.03761 0.03653 -1.83184 D30 1.73151 0.00065 0.00000 0.02311 0.02279 1.75430 D31 0.87409 0.00003 0.00000 0.01084 0.01066 0.88475 D32 -1.24389 0.00005 0.00000 0.03979 0.03956 -1.20433 D33 3.02888 -0.00005 0.00000 0.04222 0.04227 3.07115 D34 3.09292 -0.00037 0.00000 0.06095 0.06100 -3.12927 D35 0.97494 -0.00036 0.00000 0.08991 0.08990 1.06484 D36 -1.03548 -0.00046 0.00000 0.09233 0.09260 -0.94287 D37 -1.20339 -0.00027 0.00000 0.05346 0.05416 -1.14923 D38 2.96181 -0.00025 0.00000 0.08242 0.08306 3.04488 D39 0.95140 -0.00036 0.00000 0.08485 0.08577 1.03717 D40 2.89401 -0.00065 0.00000 0.11874 0.11736 3.01137 D41 0.00320 -0.00003 0.00000 0.00565 0.00571 0.00892 D42 1.78727 0.00124 0.00000 -0.05952 -0.05881 1.72846 D43 -1.84678 -0.00019 0.00000 -0.05948 -0.05918 -1.90596 D44 1.84899 0.00016 0.00000 0.06455 0.06428 1.91326 D45 -2.65013 0.00143 0.00000 -0.00063 -0.00024 -2.65038 D46 -0.00100 0.00000 0.00000 -0.00059 -0.00061 -0.00161 D47 -1.78249 -0.00124 0.00000 0.06716 0.06647 -1.71603 D48 0.00157 0.00003 0.00000 0.00198 0.00195 0.00352 D49 2.65071 -0.00140 0.00000 0.00202 0.00158 2.65229 D50 2.05514 0.00103 0.00000 -0.08408 -0.08397 1.97118 D51 -1.55317 -0.00035 0.00000 -0.07872 -0.07925 -1.63242 D52 -2.05772 -0.00107 0.00000 0.08220 0.08201 -1.97570 D53 1.55306 0.00034 0.00000 0.07909 0.07958 1.63264 Item Value Threshold Converged? Maximum Force 0.004559 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.182733 0.001800 NO RMS Displacement 0.040256 0.001200 NO Predicted change in Energy= 3.953128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328541 0.697669 -0.332540 2 6 0 -0.423126 1.394029 0.477360 3 1 0 -1.866718 1.227530 -1.116573 4 1 0 -0.091474 0.925642 1.392398 5 1 0 -0.375371 2.479250 0.483105 6 6 0 -1.325744 -0.694863 -0.336581 7 6 0 -0.414394 -1.389508 0.468225 8 1 0 -1.861332 -1.223017 -1.123492 9 1 0 -0.359428 -2.474367 0.468840 10 1 0 -0.090283 -0.918426 1.383694 11 6 0 1.541694 0.700921 -0.186726 12 6 0 1.538342 -0.707905 -0.178918 13 1 0 2.117490 1.255997 0.548925 14 1 0 1.379359 1.213190 -1.124024 15 1 0 1.376946 -1.229517 -1.110413 16 1 0 2.113019 -1.256762 0.562334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400225 0.000000 3 H 1.088621 2.156919 0.000000 4 H 2.134880 1.080127 3.088294 0.000000 5 H 2.178953 1.086286 2.519898 1.822390 0.000000 6 C 1.392540 2.416752 2.143976 2.671858 3.413222 7 C 2.415202 2.783566 3.386697 2.513622 3.868984 8 H 2.144413 3.388228 2.450562 3.752177 4.300699 9 H 3.412213 3.868930 4.299941 3.533386 4.953662 10 H 2.662800 2.505928 3.743285 1.844089 3.526547 11 C 2.873938 2.186762 3.572002 2.282842 2.699308 12 C 3.196600 2.948930 4.027348 2.791740 3.776047 13 H 3.600533 2.545370 4.318403 2.387489 2.777595 14 H 2.867914 2.417869 3.246117 2.928893 2.695339 15 H 3.411567 3.555879 4.069210 3.614558 4.400553 16 H 4.057700 3.669598 4.982844 3.211181 4.489560 6 7 8 9 10 6 C 0.000000 7 C 1.400288 0.000000 8 H 1.088591 2.157525 0.000000 9 H 2.179244 1.086250 2.521331 0.000000 10 H 2.129716 1.079375 3.084700 1.824925 0.000000 11 C 3.192627 2.936858 4.019907 3.758522 2.784215 12 C 2.868452 2.167153 3.565857 2.672360 2.266825 13 H 4.055346 3.662738 4.977299 4.478521 3.209239 14 H 3.402692 3.539329 4.054279 4.377062 3.604481 15 H 2.861679 2.393030 3.238311 2.656819 2.910345 16 H 3.598454 2.532645 4.317246 2.757589 2.375635 11 12 13 14 15 11 C 0.000000 12 C 1.408852 0.000000 13 H 1.086661 2.173035 0.000000 14 H 1.080416 2.146883 1.829051 0.000000 15 H 2.146376 1.079726 3.078893 2.442746 0.000000 16 H 2.172562 1.086716 2.512799 3.079403 1.827738 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 1.350300 -0.673501 -0.274818 2 6 0 0.423881 -1.388302 0.494232 3 1 0 1.930054 -1.191147 -1.037066 4 1 0 0.046002 -0.929044 1.395876 5 1 0 0.394766 -2.474198 0.494782 6 6 0 1.323511 0.718781 -0.274892 7 6 0 0.367237 1.394687 0.492895 8 1 0 1.882439 1.258952 -1.037024 9 1 0 0.293476 2.478429 0.494375 10 1 0 0.013176 0.914750 1.392534 11 6 0 -1.523037 -0.726697 -0.249889 12 6 0 -1.544464 0.681940 -0.237819 13 1 0 -2.119511 -1.294290 0.459258 14 1 0 -1.312604 -1.232664 -1.181026 15 1 0 -1.353154 1.209656 -1.160166 16 1 0 -2.159213 1.218108 0.480207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5067545 3.5510301 2.3308364 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3307286886 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= 110 RedAO= T EigKep= 2.07D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS QST3 OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000891 0.005926 -0.004868 Ang= -0.88 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.540513912 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0103 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 0.005499298 0.005762825 0.001251013 2 6 0.006277342 -0.005390490 -0.002485393 3 1 -0.001555688 0.000699536 0.001636054 4 1 -0.005677162 0.005079398 0.006363443 5 1 0.000150842 0.000087957 -0.002507113 6 6 0.005406562 -0.005713973 0.000723871 7 6 0.006049694 0.005545474 -0.002115548 8 1 -0.001541602 -0.000646714 0.001572634 9 1 -0.000061933 -0.000041068 -0.002051052 10 1 -0.005733655 -0.005680788 0.007202780 11 6 -0.009244736 -0.001498378 -0.002209801 12 6 -0.009347423 0.001809879 -0.002634191 13 1 -0.000440465 -0.000884220 0.000699371 14 1 0.005057799 0.000879025 -0.002772605 15 1 0.005665759 -0.000905579 -0.003454959 16 1 -0.000504632 0.000897114 0.000781497 ------------------------------------------------------------------- Cartesian Forces: Max 0.009347423 RMS 0.004038970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006098621 RMS 0.001852631 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01144 -0.00264 0.00135 0.00561 0.01025 Eigenvalues --- 0.01336 0.01521 0.01721 0.01750 0.01952 Eigenvalues --- 0.02023 0.02190 0.02306 0.02452 0.02866 Eigenvalues --- 0.03118 0.04071 0.04411 0.04454 0.04737 Eigenvalues --- 0.05404 0.05897 0.05969 0.07123 0.09769 Eigenvalues --- 0.12289 0.12464 0.15732 0.28553 0.29133 Eigenvalues --- 0.34876 0.35382 0.35614 0.35984 0.36028 Eigenvalues --- 0.36083 0.36277 0.36517 0.36786 0.44899 Eigenvalues --- 0.45270 0.499891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 R13 D24 D4 1 0.42459 0.39492 -0.21532 -0.20169 0.20079 A19 A8 D27 D1 R7 1 -0.19456 -0.19441 -0.18760 0.18564 -0.18270 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02752 -0.02752 -0.01398 -0.01144 2 R2 -0.00007 0.00007 0.00158 -0.00264 3 R3 -0.03314 0.03314 -0.00009 0.00135 4 R4 0.00786 -0.00786 0.00004 0.00561 5 R5 0.00214 -0.00214 0.00078 0.01025 6 R6 -0.42459 0.42459 -0.00008 0.01336 7 R7 0.18270 -0.18270 -0.00008 0.01521 8 R8 0.02947 -0.02947 -0.00063 0.01721 9 R9 -0.00008 0.00008 0.00002 0.01750 10 R10 0.00214 -0.00214 0.00002 0.01952 11 R11 0.00920 -0.00920 -0.00058 0.02023 12 R12 -0.39492 0.39492 -0.00002 0.02190 13 R13 0.21532 -0.21532 -0.00008 0.02306 14 R14 0.04787 -0.04787 0.00001 0.02452 15 R15 -0.00174 0.00174 0.00044 0.02866 16 R16 0.00356 -0.00356 -0.00009 0.03118 17 R17 0.00476 -0.00476 0.00037 0.04071 18 R18 -0.00173 0.00173 -0.00017 0.04411 19 A1 -0.00893 0.00893 0.00005 0.04454 20 A2 0.00326 -0.00326 -0.00005 0.04737 21 A3 0.00234 -0.00234 -0.00026 0.05404 22 A4 0.00759 -0.00759 -0.00116 0.05897 23 A5 -0.03224 0.03224 0.00000 0.05969 24 A6 -0.04528 0.04528 -0.00008 0.07123 25 A7 -0.02450 0.02450 -0.00322 0.09769 26 A8 0.19441 -0.19441 -0.00008 0.12289 27 A9 -0.01440 0.01440 -0.00004 0.12464 28 A10 -0.17650 0.17650 0.00000 0.15732 29 A11 0.00517 -0.00517 0.00000 0.28553 30 A12 0.00080 -0.00080 -0.00169 0.29133 31 A13 -0.00907 0.00907 0.00288 0.34876 32 A14 -0.03389 0.03389 -0.00001 0.35382 33 A15 0.01740 -0.01740 0.00192 0.35614 34 A16 -0.05522 0.05522 -0.00002 0.35984 35 A17 -0.03360 0.03360 0.00028 0.36028 36 A18 -0.00279 0.00279 0.00000 0.36083 37 A19 0.19456 -0.19456 -0.00101 0.36277 38 A20 -0.17049 0.17049 -0.00004 0.36517 39 A21 0.03046 -0.03046 -0.00227 0.36786 40 A22 -0.02030 0.02030 -0.00195 0.44899 41 A23 0.11013 -0.11013 0.00017 0.45270 42 A24 -0.02443 0.02443 0.00055 0.49989 43 A25 -0.02456 0.02456 0.000001000.00000 44 A26 -0.00501 0.00501 0.000001000.00000 45 A27 0.02737 -0.02737 0.000001000.00000 46 A28 0.11801 -0.11801 0.000001000.00000 47 A29 -0.02292 0.02292 0.000001000.00000 48 A30 -0.02625 0.02625 0.000001000.00000 49 A31 -0.02535 0.02535 0.000001000.00000 50 A32 -0.00346 0.00346 0.000001000.00000 51 A33 -0.09205 0.09205 0.000001000.00000 52 A34 -0.09377 0.09377 0.000001000.00000 53 D1 -0.18564 0.18564 0.000001000.00000 54 D2 -0.06205 0.06205 0.000001000.00000 55 D3 0.01750 -0.01750 0.000001000.00000 56 D4 -0.20079 0.20079 0.000001000.00000 57 D5 -0.07721 0.07721 0.000001000.00000 58 D6 0.00235 -0.00235 0.000001000.00000 59 D7 0.00210 -0.00210 0.000001000.00000 60 D8 0.01752 -0.01752 0.000001000.00000 61 D9 -0.01455 0.01455 0.000001000.00000 62 D10 0.00087 -0.00087 0.000001000.00000 63 D11 0.08333 -0.08333 0.000001000.00000 64 D12 -0.03429 0.03429 0.000001000.00000 65 D13 -0.00467 0.00467 0.000001000.00000 66 D14 0.02118 -0.02118 0.000001000.00000 67 D15 0.01461 -0.01461 0.000001000.00000 68 D16 0.04544 -0.04544 0.000001000.00000 69 D17 0.07129 -0.07129 0.000001000.00000 70 D18 0.06472 -0.06472 0.000001000.00000 71 D19 0.06885 -0.06885 0.000001000.00000 72 D20 0.09470 -0.09470 0.000001000.00000 73 D21 0.08813 -0.08813 0.000001000.00000 74 D22 0.10342 -0.10342 0.000001000.00000 75 D23 0.07502 -0.07502 0.000001000.00000 76 D24 0.20169 -0.20169 0.000001000.00000 77 D25 0.00080 -0.00080 0.000001000.00000 78 D26 0.06093 -0.06093 0.000001000.00000 79 D27 0.18760 -0.18760 0.000001000.00000 80 D28 -0.01329 0.01329 0.000001000.00000 81 D29 -0.07232 0.07232 0.000001000.00000 82 D30 0.04688 -0.04688 0.000001000.00000 83 D31 0.01438 -0.01438 0.000001000.00000 84 D32 -0.00561 0.00561 0.000001000.00000 85 D33 -0.01497 0.01497 0.000001000.00000 86 D34 -0.06015 0.06015 0.000001000.00000 87 D35 -0.08014 0.08014 0.000001000.00000 88 D36 -0.08950 0.08950 0.000001000.00000 89 D37 -0.04899 0.04899 0.000001000.00000 90 D38 -0.06897 0.06897 0.000001000.00000 91 D39 -0.07833 0.07833 0.000001000.00000 92 D40 -0.11010 0.11010 0.000001000.00000 93 D41 -0.00640 0.00640 0.000001000.00000 94 D42 0.14231 -0.14231 0.000001000.00000 95 D43 0.01719 -0.01719 0.000001000.00000 96 D44 -0.02352 0.02352 0.000001000.00000 97 D45 0.12519 -0.12519 0.000001000.00000 98 D46 0.00007 -0.00007 0.000001000.00000 99 D47 -0.14810 0.14810 0.000001000.00000 100 D48 0.00061 -0.00061 0.000001000.00000 101 D49 -0.12451 0.12451 0.000001000.00000 102 D50 0.13216 -0.13216 0.000001000.00000 103 D51 0.00920 -0.00920 0.000001000.00000 104 D52 -0.13508 0.13508 0.000001000.00000 105 D53 -0.01097 0.01097 0.000001000.00000 RFO step: Lambda0=9.382246946D-03 Lambda=-3.42991003D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.02801691 RMS(Int)= 0.00040367 Iteration 2 RMS(Cart)= 0.00030658 RMS(Int)= 0.00021740 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00021740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64604 -0.00442 0.00000 -0.02101 -0.02103 2.62501 R2 2.05719 -0.00007 0.00000 0.00026 0.00026 2.05745 R3 2.63152 0.00610 0.00000 0.02054 0.02051 2.65203 R4 2.04114 -0.00116 0.00000 0.00034 0.00049 2.04164 R5 2.05278 0.00008 0.00000 -0.00007 -0.00007 2.05271 R6 4.13238 -0.00466 0.00000 0.18786 0.18794 4.32032 R7 5.53481 0.00328 0.00000 0.03555 0.03539 5.57019 R8 2.64616 -0.00395 0.00000 -0.02161 -0.02162 2.62454 R9 2.05714 -0.00007 0.00000 0.00027 0.00027 2.05741 R10 2.05271 0.00004 0.00000 -0.00005 -0.00005 2.05266 R11 2.03972 -0.00117 0.00000 0.00050 0.00065 2.04037 R12 4.09533 -0.00418 0.00000 0.19027 0.19036 4.28568 R13 5.49976 0.00398 0.00000 0.03566 0.03549 5.53524 R14 2.66235 -0.00136 0.00000 -0.03054 -0.03051 2.63183 R15 2.05349 -0.00021 0.00000 0.00028 0.00028 2.05377 R16 2.04169 -0.00065 0.00000 0.00159 0.00174 2.04343 R17 2.04039 -0.00063 0.00000 0.00173 0.00188 2.04227 R18 2.05360 -0.00019 0.00000 0.00026 0.00026 2.05386 A1 2.08769 -0.00102 0.00000 -0.00166 -0.00160 2.08609 A2 2.09174 0.00150 0.00000 0.00966 0.00952 2.10125 A3 2.07788 -0.00053 0.00000 -0.00625 -0.00621 2.07166 A4 2.06336 -0.00004 0.00000 0.01105 0.01078 2.07414 A5 2.12741 0.00056 0.00000 0.00090 0.00071 2.12813 A6 1.82111 -0.00316 0.00000 -0.00163 -0.00156 1.81955 A7 1.99900 -0.00086 0.00000 0.00784 0.00723 2.00623 A8 1.41409 0.00382 0.00000 -0.03789 -0.03770 1.37640 A9 1.85329 0.00048 0.00000 -0.00483 -0.00480 1.84849 A10 0.90685 -0.00300 0.00000 0.04851 0.04864 0.95549 A11 2.08945 0.00148 0.00000 0.00974 0.00960 2.09905 A12 2.07862 -0.00062 0.00000 -0.00604 -0.00601 2.07261 A13 2.08862 -0.00091 0.00000 -0.00185 -0.00180 2.08682 A14 2.12786 0.00055 0.00000 0.00124 0.00103 2.12889 A15 2.05600 0.00026 0.00000 0.01062 0.01032 2.06632 A16 1.83256 -0.00341 0.00000 -0.00216 -0.00210 1.83046 A17 2.00447 -0.00116 0.00000 0.00854 0.00792 2.01239 A18 1.84283 0.00075 0.00000 -0.00482 -0.00477 1.83806 A19 1.41561 0.00385 0.00000 -0.03849 -0.03830 1.37731 A20 0.89936 -0.00288 0.00000 0.04931 0.04945 0.94880 A21 1.88928 0.00169 0.00000 -0.00547 -0.00537 1.88391 A22 1.67962 -0.00108 0.00000 -0.02436 -0.02443 1.65518 A23 1.54897 0.00110 0.00000 -0.02227 -0.02201 1.52695 A24 2.10402 0.00024 0.00000 0.00660 0.00618 2.11020 A25 2.06983 -0.00144 0.00000 0.01470 0.01446 2.08429 A26 2.00946 0.00040 0.00000 0.00283 0.00195 2.01141 A27 1.89474 0.00162 0.00000 -0.00603 -0.00592 1.88882 A28 1.54178 0.00134 0.00000 -0.02250 -0.02224 1.51954 A29 1.68501 -0.00117 0.00000 -0.02475 -0.02481 1.66020 A30 2.06993 -0.00157 0.00000 0.01514 0.01486 2.08479 A31 2.10316 0.00026 0.00000 0.00708 0.00664 2.10980 A32 2.00812 0.00046 0.00000 0.00272 0.00182 2.00994 A33 0.77209 -0.00028 0.00000 0.03293 0.03300 0.80508 A34 0.77330 -0.00037 0.00000 0.03336 0.03343 0.80673 D1 2.87672 -0.00282 0.00000 0.03784 0.03780 2.91452 D2 0.21077 -0.00177 0.00000 -0.01167 -0.01170 0.19906 D3 -1.88129 -0.00006 0.00000 -0.00435 -0.00436 -1.88564 D4 -0.50956 -0.00317 0.00000 0.04508 0.04497 -0.46459 D5 3.10767 -0.00213 0.00000 -0.00443 -0.00453 3.10314 D6 1.01562 -0.00041 0.00000 0.00289 0.00281 1.01844 D7 -0.00237 0.00005 0.00000 0.00012 0.00012 -0.00224 D8 -2.89799 0.00045 0.00000 -0.00804 -0.00794 -2.90593 D9 2.89591 -0.00037 0.00000 0.00795 0.00786 2.90377 D10 0.00029 0.00003 0.00000 -0.00021 -0.00021 0.00008 D11 1.81533 -0.00118 0.00000 -0.01570 -0.01607 1.79926 D12 -1.76785 -0.00178 0.00000 0.02831 0.02824 -1.73961 D13 -0.89825 0.00076 0.00000 0.00725 0.00718 -0.89107 D14 -3.08096 0.00040 0.00000 0.01357 0.01357 -3.06739 D15 1.19250 -0.00009 0.00000 0.01384 0.01385 1.20635 D16 1.14352 0.00166 0.00000 0.01092 0.01106 1.15458 D17 -1.03918 0.00130 0.00000 0.01725 0.01745 -1.02173 D18 -3.04891 0.00081 0.00000 0.01752 0.01773 -3.03118 D19 3.11699 0.00169 0.00000 0.00993 0.01000 3.12699 D20 0.93429 0.00132 0.00000 0.01625 0.01639 0.95068 D21 -1.07544 0.00083 0.00000 0.01652 0.01667 -1.05877 D22 -3.01707 0.00128 0.00000 0.01868 0.01828 -2.99879 D23 -3.10666 0.00206 0.00000 0.00485 0.00494 -3.10171 D24 0.51264 0.00322 0.00000 -0.04575 -0.04564 0.46701 D25 -1.01851 0.00047 0.00000 -0.00272 -0.00264 -1.02114 D26 -0.21245 0.00170 0.00000 0.01247 0.01250 -0.19996 D27 -2.87634 0.00287 0.00000 -0.03812 -0.03808 -2.91442 D28 1.87570 0.00011 0.00000 0.00490 0.00492 1.88062 D29 -1.83184 0.00139 0.00000 0.01672 0.01706 -1.81478 D30 1.75430 0.00205 0.00000 -0.02831 -0.02828 1.72602 D31 0.88475 -0.00065 0.00000 -0.00695 -0.00687 0.87788 D32 -1.20433 0.00026 0.00000 -0.01382 -0.01381 -1.21814 D33 3.07115 -0.00032 0.00000 -0.01348 -0.01346 3.05768 D34 -3.12927 -0.00158 0.00000 -0.00955 -0.00963 -3.13890 D35 1.06484 -0.00066 0.00000 -0.01643 -0.01657 1.04827 D36 -0.94287 -0.00125 0.00000 -0.01608 -0.01622 -0.95910 D37 -1.14923 -0.00191 0.00000 -0.00953 -0.00966 -1.15888 D38 3.04488 -0.00100 0.00000 -0.01640 -0.01659 3.02828 D39 1.03717 -0.00158 0.00000 -0.01605 -0.01625 1.02092 D40 3.01137 -0.00155 0.00000 -0.01689 -0.01652 2.99486 D41 0.00892 -0.00013 0.00000 -0.00041 -0.00041 0.00851 D42 1.72846 0.00181 0.00000 -0.02499 -0.02491 1.70355 D43 -1.90596 0.00001 0.00000 0.03204 0.03225 -1.87371 D44 1.91326 -0.00014 0.00000 -0.03214 -0.03234 1.88092 D45 -2.65038 0.00180 0.00000 -0.05672 -0.05684 -2.70722 D46 -0.00161 0.00001 0.00000 0.00031 0.00032 -0.00129 D47 -1.71603 -0.00188 0.00000 0.02375 0.02367 -1.69235 D48 0.00352 0.00006 0.00000 -0.00082 -0.00083 0.00269 D49 2.65229 -0.00173 0.00000 0.05621 0.05633 2.70862 D50 1.97118 0.00273 0.00000 -0.00957 -0.00990 1.96128 D51 -1.63242 0.00107 0.00000 0.04418 0.04397 -1.58845 D52 -1.97570 -0.00287 0.00000 0.01098 0.01130 -1.96441 D53 1.63264 -0.00116 0.00000 -0.04400 -0.04378 1.58886 Item Value Threshold Converged? Maximum Force 0.006099 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.111621 0.001800 NO RMS Displacement 0.028122 0.001200 NO Predicted change in Energy= 4.983294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350078 0.703016 -0.321645 2 6 0 -0.461705 1.405182 0.482935 3 1 0 -1.891301 1.227046 -1.107686 4 1 0 -0.093233 0.937147 1.384271 5 1 0 -0.418089 2.490548 0.479500 6 6 0 -1.347431 -0.700371 -0.325650 7 6 0 -0.453628 -1.400988 0.473814 8 1 0 -1.886326 -1.222842 -1.114294 9 1 0 -0.402649 -2.485981 0.465288 10 1 0 -0.092268 -0.929115 1.375228 11 6 0 1.600402 0.692907 -0.200552 12 6 0 1.597409 -0.699776 -0.193160 13 1 0 2.145766 1.253959 0.553738 14 1 0 1.422351 1.219556 -1.128040 15 1 0 1.419711 -1.235641 -1.114699 16 1 0 2.141506 -1.254781 0.566564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389097 0.000000 3 H 1.088756 2.146054 0.000000 4 H 2.131813 1.080387 3.086574 0.000000 5 H 2.169264 1.086247 2.507179 1.826799 0.000000 6 C 1.403396 2.423154 2.149956 2.679237 3.419636 7 C 2.421407 2.806197 3.387419 2.534896 3.891702 8 H 2.150531 3.389277 2.449902 3.758134 4.299438 9 H 3.418565 3.891652 4.298477 3.557820 4.976573 10 H 2.669328 2.526186 3.748387 1.866285 3.550011 11 C 2.952981 2.286215 3.646942 2.332321 2.787165 12 C 3.266804 3.021242 4.089022 2.833033 3.833128 13 H 3.645649 2.612813 4.365657 2.408998 2.847458 14 H 2.933163 2.485833 3.313723 2.947619 2.754419 15 H 3.472615 3.614707 4.126460 3.640722 4.450108 16 H 4.100371 3.722782 5.022560 3.235313 4.537245 6 7 8 9 10 6 C 0.000000 7 C 1.388845 0.000000 8 H 1.088735 2.146263 0.000000 9 H 2.169470 1.086223 2.508366 0.000000 10 H 2.126204 1.079719 3.082635 1.829798 0.000000 11 C 3.262913 3.009686 4.081947 3.815874 2.824743 12 C 2.947819 2.267885 3.641222 2.761216 2.316775 13 H 4.098190 3.716448 5.017434 4.526521 3.232562 14 H 3.464339 3.598956 4.112522 4.427225 3.630042 15 H 2.926805 2.461729 3.306062 2.716745 2.929125 16 H 3.643638 2.600903 4.364600 2.828221 2.397862 11 12 13 14 15 11 C 0.000000 12 C 1.392706 0.000000 13 H 1.086809 2.162321 0.000000 14 H 1.081339 2.142074 1.831090 0.000000 15 H 2.141871 1.080723 3.083658 2.455234 0.000000 16 H 2.162118 1.086854 2.508777 3.084025 1.829754 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 1.364234 -0.683627 -0.285329 2 6 0 0.464906 -1.400418 0.493778 3 1 0 1.932825 -1.197685 -1.058530 4 1 0 0.066756 -0.940383 1.386572 5 1 0 0.436219 -2.486259 0.486039 6 6 0 1.342530 0.719601 -0.285304 7 6 0 0.418750 1.405399 0.492644 8 1 0 1.894570 1.251919 -1.058112 9 1 0 0.353198 2.489622 0.485961 10 1 0 0.040543 0.925714 1.382956 11 6 0 -1.588260 -0.713968 -0.241119 12 6 0 -1.604478 0.678597 -0.229584 13 1 0 -2.145347 -1.284837 0.497065 14 1 0 -1.378969 -1.235110 -1.165186 15 1 0 -1.410204 1.219839 -1.144612 16 1 0 -2.175680 1.223674 0.517324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4708284 3.3755365 2.2459974 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1866250123 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= 110 RedAO= T EigKep= 2.14D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS QST3 OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000124 -0.007074 0.001823 Ang= 0.84 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.540199589 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0102 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 0.008642671 0.009962307 0.002837060 2 6 -0.005616019 -0.002556485 -0.001298064 3 1 -0.001275227 0.000601735 0.001389819 4 1 -0.002978435 0.004286721 0.004068968 5 1 0.000608243 0.000025742 -0.002533821 6 6 0.008460091 -0.009881076 0.002204266 7 6 -0.005907617 0.002683014 -0.000937292 8 1 -0.001274264 -0.000512752 0.001306596 9 1 0.000499897 0.000060850 -0.002107317 10 1 -0.002912501 -0.004921496 0.004795586 11 6 0.000663421 -0.008537919 -0.004390495 12 6 0.000731255 0.008747441 -0.004700714 13 1 -0.001950192 -0.000645164 0.001446218 14 1 0.001934960 0.000756608 -0.001519019 15 1 0.002366023 -0.000767267 -0.002091054 16 1 -0.001992305 0.000697742 0.001529262 ------------------------------------------------------------------- Cartesian Forces: Max 0.009962307 RMS 0.004029454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009343983 RMS 0.002009335 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01464 -0.00230 0.00135 0.00561 0.01008 Eigenvalues --- 0.01336 0.01521 0.01725 0.01750 0.01952 Eigenvalues --- 0.02021 0.02190 0.02304 0.02452 0.02865 Eigenvalues --- 0.03116 0.04063 0.04394 0.04452 0.04738 Eigenvalues --- 0.05401 0.05890 0.05966 0.07120 0.09757 Eigenvalues --- 0.12289 0.12466 0.15731 0.28526 0.29106 Eigenvalues --- 0.34861 0.35382 0.35604 0.35985 0.36029 Eigenvalues --- 0.36083 0.36276 0.36518 0.36785 0.44891 Eigenvalues --- 0.45278 0.499451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 R13 R7 A19 1 0.42646 0.39536 -0.23289 -0.19853 -0.19747 A8 D24 D4 A10 D27 1 -0.19732 -0.19495 0.19418 0.18148 -0.17847 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02645 -0.02645 -0.00473 -0.01464 2 R2 -0.00008 0.00008 0.00421 -0.00230 3 R3 -0.03161 0.03161 -0.00017 0.00135 4 R4 0.00680 -0.00680 0.00008 0.00561 5 R5 0.00204 -0.00204 0.00097 0.01008 6 R6 -0.42646 0.42646 -0.00012 0.01336 7 R7 0.19853 -0.19853 -0.00011 0.01521 8 R8 0.02845 -0.02845 -0.00101 0.01725 9 R9 -0.00008 0.00008 0.00002 0.01750 10 R10 0.00203 -0.00203 0.00002 0.01952 11 R11 0.00795 -0.00795 -0.00098 0.02021 12 R12 -0.39536 0.39536 -0.00003 0.02190 13 R13 0.23289 -0.23289 0.00022 0.02304 14 R14 0.04500 -0.04500 0.00002 0.02452 15 R15 -0.00195 0.00195 0.00064 0.02865 16 R16 0.00213 -0.00213 -0.00013 0.03116 17 R17 0.00315 -0.00315 -0.00044 0.04063 18 R18 -0.00194 0.00194 -0.00037 0.04394 19 A1 -0.00831 0.00831 0.00008 0.04452 20 A2 0.00191 -0.00191 -0.00007 0.04738 21 A3 0.00270 -0.00270 -0.00033 0.05401 22 A4 0.01069 -0.01069 -0.00158 0.05890 23 A5 -0.03115 0.03115 -0.00001 0.05966 24 A6 -0.04989 0.04989 -0.00009 0.07120 25 A7 -0.02199 0.02199 -0.00412 0.09757 26 A8 0.19732 -0.19732 0.00003 0.12289 27 A9 -0.01618 0.01618 -0.00007 0.12466 28 A10 -0.18148 0.18148 -0.00001 0.15731 29 A11 0.00390 -0.00390 0.00002 0.28526 30 A12 0.00115 -0.00115 -0.00198 0.29106 31 A13 -0.00854 0.00854 0.00474 0.34861 32 A14 -0.03287 0.03287 -0.00001 0.35382 33 A15 0.02117 -0.02117 0.00317 0.35604 34 A16 -0.06015 0.06015 -0.00002 0.35985 35 A17 -0.03148 0.03148 0.00040 0.36029 36 A18 -0.00420 0.00420 0.00001 0.36083 37 A19 0.19747 -0.19747 -0.00160 0.36276 38 A20 -0.17538 0.17538 -0.00006 0.36518 39 A21 0.02849 -0.02849 -0.00355 0.36785 40 A22 -0.02465 0.02465 -0.00272 0.44891 41 A23 0.11099 -0.11099 0.00022 0.45278 42 A24 -0.02204 0.02204 -0.00034 0.49945 43 A25 -0.02176 0.02176 0.000001000.00000 44 A26 -0.00179 0.00179 0.000001000.00000 45 A27 0.02521 -0.02521 0.000001000.00000 46 A28 0.11901 -0.11901 0.000001000.00000 47 A29 -0.02734 0.02734 0.000001000.00000 48 A30 -0.02322 0.02322 0.000001000.00000 49 A31 -0.02305 0.02305 0.000001000.00000 50 A32 -0.00011 0.00011 0.000001000.00000 51 A33 -0.09496 0.09496 0.000001000.00000 52 A34 -0.09672 0.09672 0.000001000.00000 53 D1 -0.17663 0.17663 0.000001000.00000 54 D2 -0.05660 0.05660 0.000001000.00000 55 D3 0.02803 -0.02803 0.000001000.00000 56 D4 -0.19418 0.19418 0.000001000.00000 57 D5 -0.07414 0.07414 0.000001000.00000 58 D6 0.01048 -0.01048 0.000001000.00000 59 D7 0.00209 -0.00209 0.000001000.00000 60 D8 0.01976 -0.01976 0.000001000.00000 61 D9 -0.01679 0.01679 0.000001000.00000 62 D10 0.00088 -0.00088 0.000001000.00000 63 D11 0.07748 -0.07748 0.000001000.00000 64 D12 -0.03732 0.03732 0.000001000.00000 65 D13 -0.01011 0.01011 0.000001000.00000 66 D14 0.01598 -0.01598 0.000001000.00000 67 D15 0.00948 -0.00948 0.000001000.00000 68 D16 0.04188 -0.04188 0.000001000.00000 69 D17 0.06797 -0.06797 0.000001000.00000 70 D18 0.06147 -0.06147 0.000001000.00000 71 D19 0.06504 -0.06504 0.000001000.00000 72 D20 0.09113 -0.09113 0.000001000.00000 73 D21 0.08463 -0.08463 0.000001000.00000 74 D22 0.09825 -0.09825 0.000001000.00000 75 D23 0.07196 -0.07196 0.000001000.00000 76 D24 0.19495 -0.19495 0.000001000.00000 77 D25 -0.00714 0.00714 0.000001000.00000 78 D26 0.05547 -0.05547 0.000001000.00000 79 D27 0.17847 -0.17847 0.000001000.00000 80 D28 -0.02363 0.02363 0.000001000.00000 81 D29 -0.06525 0.06525 0.000001000.00000 82 D30 0.05113 -0.05113 0.000001000.00000 83 D31 0.02038 -0.02038 0.000001000.00000 84 D32 -0.00004 0.00004 0.000001000.00000 85 D33 -0.00926 0.00926 0.000001000.00000 86 D34 -0.05580 0.05580 0.000001000.00000 87 D35 -0.07622 0.07622 0.000001000.00000 88 D36 -0.08544 0.08544 0.000001000.00000 89 D37 -0.04602 0.04602 0.000001000.00000 90 D38 -0.06644 0.06644 0.000001000.00000 91 D39 -0.07565 0.07565 0.000001000.00000 92 D40 -0.10534 0.10534 0.000001000.00000 93 D41 -0.00660 0.00660 0.000001000.00000 94 D42 0.14425 -0.14425 0.000001000.00000 95 D43 0.02239 -0.02239 0.000001000.00000 96 D44 -0.02895 0.02895 0.000001000.00000 97 D45 0.12190 -0.12190 0.000001000.00000 98 D46 0.00004 -0.00004 0.000001000.00000 99 D47 -0.15024 0.15024 0.000001000.00000 100 D48 0.00060 -0.00060 0.000001000.00000 101 D49 -0.12125 0.12125 0.000001000.00000 102 D50 0.13022 -0.13022 0.000001000.00000 103 D51 0.01102 -0.01102 0.000001000.00000 104 D52 -0.13331 0.13331 0.000001000.00000 105 D53 -0.01301 0.01301 0.000001000.00000 RFO step: Lambda0=1.393976989D-03 Lambda=-5.71885205D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.02914250 RMS(Int)= 0.00048375 Iteration 2 RMS(Cart)= 0.00037762 RMS(Int)= 0.00027452 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00027452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62501 -0.00777 0.00000 -0.02426 -0.02419 2.60082 R2 2.05745 -0.00008 0.00000 0.00034 0.00034 2.05779 R3 2.65203 0.00934 0.00000 0.02269 0.02283 2.67487 R4 2.04164 -0.00134 0.00000 0.00213 0.00217 2.04380 R5 2.05271 0.00006 0.00000 0.00041 0.00041 2.05312 R6 4.32032 0.00090 0.00000 0.17176 0.17161 4.49193 R7 5.57019 0.00289 0.00000 0.08043 0.08050 5.65069 R8 2.62454 -0.00718 0.00000 -0.02484 -0.02476 2.59977 R9 2.05741 -0.00007 0.00000 0.00037 0.00037 2.05778 R10 2.05266 -0.00002 0.00000 0.00041 0.00041 2.05308 R11 2.04037 -0.00134 0.00000 0.00264 0.00264 2.04301 R12 4.28568 0.00131 0.00000 0.18324 0.18308 4.46876 R13 5.53524 0.00345 0.00000 0.08642 0.08653 5.62177 R14 2.63183 -0.00545 0.00000 -0.03496 -0.03510 2.59673 R15 2.05377 -0.00031 0.00000 0.00013 0.00013 2.05390 R16 2.04343 -0.00062 0.00000 0.00299 0.00298 2.04642 R17 2.04227 -0.00057 0.00000 0.00348 0.00343 2.04570 R18 2.05386 -0.00029 0.00000 0.00008 0.00008 2.05393 A1 2.08609 -0.00121 0.00000 -0.00402 -0.00402 2.08206 A2 2.10125 0.00188 0.00000 0.01381 0.01379 2.11505 A3 2.07166 -0.00068 0.00000 -0.00816 -0.00818 2.06348 A4 2.07414 0.00015 0.00000 0.01812 0.01815 2.09228 A5 2.12813 0.00085 0.00000 -0.00737 -0.00766 2.12047 A6 1.81955 -0.00350 0.00000 -0.00770 -0.00747 1.81208 A7 2.00623 -0.00067 0.00000 0.00458 0.00404 2.01027 A8 1.37640 0.00236 0.00000 -0.01343 -0.01336 1.36303 A9 1.84849 0.00060 0.00000 -0.01163 -0.01187 1.83661 A10 0.95549 -0.00150 0.00000 0.03120 0.03127 0.98675 A11 2.09905 0.00180 0.00000 0.01432 0.01432 2.11337 A12 2.07261 -0.00077 0.00000 -0.00817 -0.00820 2.06442 A13 2.08682 -0.00105 0.00000 -0.00431 -0.00432 2.08250 A14 2.12889 0.00087 0.00000 -0.00689 -0.00723 2.12167 A15 2.06632 0.00046 0.00000 0.01964 0.01963 2.08595 A16 1.83046 -0.00374 0.00000 -0.01083 -0.01056 1.81990 A17 2.01239 -0.00099 0.00000 0.00375 0.00319 2.01558 A18 1.83806 0.00081 0.00000 -0.00947 -0.00974 1.82832 A19 1.37731 0.00236 0.00000 -0.01515 -0.01507 1.36224 A20 0.94880 -0.00138 0.00000 0.03430 0.03430 0.98310 A21 1.88391 0.00186 0.00000 -0.00066 -0.00066 1.88325 A22 1.65518 -0.00143 0.00000 -0.03568 -0.03591 1.61928 A23 1.52695 -0.00027 0.00000 -0.01040 -0.01025 1.51670 A24 2.11020 0.00058 0.00000 0.00226 0.00190 2.11210 A25 2.08429 -0.00124 0.00000 0.01744 0.01747 2.10176 A26 2.01141 0.00055 0.00000 -0.00045 -0.00136 2.01005 A27 1.88882 0.00179 0.00000 -0.00264 -0.00262 1.88620 A28 1.51954 -0.00006 0.00000 -0.00974 -0.00962 1.50991 A29 1.66020 -0.00151 0.00000 -0.03678 -0.03698 1.62322 A30 2.08479 -0.00136 0.00000 0.01788 0.01791 2.10270 A31 2.10980 0.00061 0.00000 0.00278 0.00231 2.11211 A32 2.00994 0.00063 0.00000 -0.00014 -0.00108 2.00886 A33 0.80508 0.00113 0.00000 0.02827 0.02826 0.83334 A34 0.80673 0.00104 0.00000 0.02899 0.02896 0.83568 D1 2.91452 -0.00133 0.00000 0.01042 0.01043 2.92494 D2 0.19906 -0.00207 0.00000 -0.03246 -0.03245 0.16662 D3 -1.88564 -0.00041 0.00000 -0.00550 -0.00560 -1.89124 D4 -0.46459 -0.00149 0.00000 0.01717 0.01715 -0.44744 D5 3.10314 -0.00223 0.00000 -0.02571 -0.02573 3.07742 D6 1.01844 -0.00057 0.00000 0.00125 0.00112 1.01956 D7 -0.00224 0.00004 0.00000 0.00065 0.00063 -0.00161 D8 -2.90593 0.00025 0.00000 -0.00745 -0.00741 -2.91335 D9 2.90377 -0.00019 0.00000 0.00787 0.00780 2.91157 D10 0.00008 0.00002 0.00000 -0.00023 -0.00024 -0.00016 D11 1.79926 -0.00241 0.00000 -0.00005 -0.00058 1.79868 D12 -1.73961 -0.00137 0.00000 0.03677 0.03662 -1.70299 D13 -0.89107 0.00107 0.00000 0.01166 0.01182 -0.87926 D14 -3.06739 0.00047 0.00000 0.02553 0.02563 -3.04176 D15 1.20635 -0.00008 0.00000 0.02643 0.02669 1.23304 D16 1.15458 0.00199 0.00000 0.02865 0.02900 1.18359 D17 -1.02173 0.00138 0.00000 0.04252 0.04281 -0.97892 D18 -3.03118 0.00084 0.00000 0.04342 0.04387 -2.98730 D19 3.12699 0.00176 0.00000 0.03147 0.03155 -3.12464 D20 0.95068 0.00116 0.00000 0.04534 0.04536 0.99604 D21 -1.05877 0.00061 0.00000 0.04624 0.04642 -1.01234 D22 -2.99879 0.00110 0.00000 0.05242 0.05173 -2.94707 D23 -3.10171 0.00219 0.00000 0.02645 0.02648 -3.07524 D24 0.46701 0.00151 0.00000 -0.01900 -0.01902 0.44799 D25 -1.02114 0.00061 0.00000 -0.00017 -0.00001 -1.02115 D26 -0.19996 0.00202 0.00000 0.03413 0.03411 -0.16584 D27 -2.91442 0.00134 0.00000 -0.01132 -0.01138 -2.92580 D28 1.88062 0.00045 0.00000 0.00751 0.00762 1.88824 D29 -1.81478 0.00262 0.00000 0.00493 0.00554 -1.80925 D30 1.72602 0.00157 0.00000 -0.03462 -0.03445 1.69157 D31 0.87788 -0.00100 0.00000 -0.00867 -0.00881 0.86907 D32 -1.21814 0.00023 0.00000 -0.02389 -0.02412 -1.24226 D33 3.05768 -0.00042 0.00000 -0.02356 -0.02360 3.03408 D34 -3.13890 -0.00166 0.00000 -0.02854 -0.02863 3.11566 D35 1.04827 -0.00044 0.00000 -0.04375 -0.04394 1.00433 D36 -0.95910 -0.00109 0.00000 -0.04342 -0.04341 -1.00251 D37 -1.15888 -0.00226 0.00000 -0.02697 -0.02736 -1.18624 D38 3.02828 -0.00104 0.00000 -0.04219 -0.04267 2.98561 D39 1.02092 -0.00169 0.00000 -0.04186 -0.04214 0.97877 D40 2.99486 -0.00137 0.00000 -0.05055 -0.04987 2.94499 D41 0.00851 -0.00012 0.00000 -0.00214 -0.00209 0.00642 D42 1.70355 0.00034 0.00000 -0.00841 -0.00831 1.69524 D43 -1.87371 0.00018 0.00000 0.04551 0.04580 -1.82791 D44 1.88092 -0.00030 0.00000 -0.04705 -0.04728 1.83365 D45 -2.70722 0.00017 0.00000 -0.05331 -0.05349 -2.76071 D46 -0.00129 0.00000 0.00000 0.00061 0.00061 -0.00068 D47 -1.69235 -0.00044 0.00000 0.00392 0.00385 -1.68850 D48 0.00269 0.00003 0.00000 -0.00234 -0.00236 0.00032 D49 2.70862 -0.00014 0.00000 0.05158 0.05174 2.76036 D50 1.96128 0.00213 0.00000 0.01498 0.01429 1.97557 D51 -1.58845 0.00203 0.00000 0.06351 0.06301 -1.52544 D52 -1.96441 -0.00225 0.00000 -0.01233 -0.01164 -1.97605 D53 1.58886 -0.00212 0.00000 -0.06366 -0.06317 1.52569 Item Value Threshold Converged? Maximum Force 0.009344 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.099274 0.001800 NO RMS Displacement 0.029192 0.001200 NO Predicted change in Energy=-3.988820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364937 0.708690 -0.305068 2 6 0 -0.495048 1.420613 0.489063 3 1 0 -1.910374 1.224812 -1.093677 4 1 0 -0.103063 0.974793 1.393115 5 1 0 -0.451235 2.505564 0.452092 6 6 0 -1.363286 -0.706784 -0.308115 7 6 0 -0.489925 -1.417819 0.482034 8 1 0 -1.907370 -1.221674 -1.098449 9 1 0 -0.439957 -2.502337 0.441008 10 1 0 -0.102219 -0.968142 1.385516 11 6 0 1.651646 0.684512 -0.218137 12 6 0 1.649942 -0.689610 -0.212802 13 1 0 2.159503 1.246925 0.561010 14 1 0 1.471209 1.229529 -1.136347 15 1 0 1.468605 -1.241971 -1.125986 16 1 0 2.156946 -1.247236 0.570357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376295 0.000000 3 H 1.088938 2.132265 0.000000 4 H 2.132361 1.081535 3.084318 0.000000 5 H 2.153346 1.086465 2.481695 1.830303 0.000000 6 C 1.415479 2.432108 2.155801 2.703709 3.424753 7 C 2.430477 2.838446 3.388811 2.589271 3.923689 8 H 2.156384 3.390653 2.446493 3.779931 4.291481 9 H 3.423874 3.923631 4.290574 3.620833 5.007926 10 H 2.695236 2.581490 3.771587 1.942949 3.613824 11 C 3.017932 2.377029 3.707624 2.399874 2.861389 12 C 3.324644 3.089763 4.137246 2.902108 3.881516 13 H 3.668987 2.661200 4.393447 2.426037 2.900343 14 H 3.001003 2.558249 3.381855 2.990217 2.801284 15 H 3.536658 3.681531 4.183726 3.705408 4.496680 16 H 4.122582 3.762592 5.042135 3.274444 4.571664 6 7 8 9 10 6 C 0.000000 7 C 1.375741 0.000000 8 H 1.088930 2.132030 0.000000 9 H 2.153539 1.086443 2.482605 0.000000 10 H 2.127671 1.081114 3.081060 1.833008 0.000000 11 C 3.321688 3.081616 4.132201 3.868498 2.894651 12 C 3.014784 2.364766 3.704313 2.842732 2.387942 13 H 4.120970 3.758532 5.038575 4.563831 3.271347 14 H 3.531237 3.670648 4.174281 4.479668 3.696650 15 H 2.995821 2.540175 3.376149 2.772472 2.974914 16 H 3.668219 2.653832 4.393658 2.887198 2.417892 11 12 13 14 15 11 C 0.000000 12 C 1.374133 0.000000 13 H 1.086876 2.146766 0.000000 14 H 1.082918 2.137282 1.831686 0.000000 15 H 2.137528 1.082539 3.085109 2.471522 0.000000 16 H 2.146789 1.086894 2.494180 3.085035 1.830689 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 1.370483 -0.696332 -0.294243 2 6 0 0.500685 -1.417516 0.491589 3 1 0 1.926356 -1.205939 -1.079796 4 1 0 0.097973 -0.977159 1.393601 5 1 0 0.466478 -2.502715 0.451851 6 6 0 1.356695 0.719080 -0.294130 7 6 0 0.471234 1.420777 0.490882 8 1 0 1.902373 1.240437 -1.079108 9 1 0 0.412267 2.504918 0.451905 10 1 0 0.080497 0.965709 1.390351 11 6 0 -1.646774 -0.698215 -0.230420 12 6 0 -1.656916 0.675855 -0.221992 13 1 0 -2.155733 -1.266757 0.543543 14 1 0 -1.454636 -1.239545 -1.148437 15 1 0 -1.473342 1.231855 -1.132517 16 1 0 -2.174673 1.227306 0.558499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4176576 3.2338488 2.1709217 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2830348274 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= 110 RedAO= T EigKep= 2.22D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS QST3 OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000368 -0.007326 0.002496 Ang= 0.89 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.543790571 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0101 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 0.008080434 0.009142513 0.002105088 2 6 -0.011627712 0.001298858 0.001217899 3 1 -0.000841592 0.000349601 0.000916884 4 1 -0.000403153 0.002651282 0.001326080 5 1 0.000684543 -0.000004647 -0.001757754 6 6 0.007786660 -0.009015028 0.001500452 7 6 -0.011655806 -0.001236583 0.001580346 8 1 -0.000855972 -0.000247071 0.000839998 9 1 0.000622128 0.000078598 -0.001432124 10 1 -0.000308937 -0.003198030 0.001798610 11 6 0.007355461 -0.007382769 -0.005152335 12 6 0.007405762 0.007466172 -0.005262625 13 1 -0.002639352 -0.000353420 0.001737902 14 1 -0.000604906 0.000159646 -0.000433868 15 1 -0.000325576 -0.000114600 -0.000801433 16 1 -0.002671982 0.000405478 0.001816880 ------------------------------------------------------------------- Cartesian Forces: Max 0.011655806 RMS 0.004337099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009252769 RMS 0.001841476 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02396 0.00134 0.00560 0.00701 0.01149 Eigenvalues --- 0.01337 0.01521 0.01750 0.01757 0.01951 Eigenvalues --- 0.02107 0.02190 0.02312 0.02451 0.02871 Eigenvalues --- 0.03115 0.04074 0.04417 0.04449 0.04739 Eigenvalues --- 0.05398 0.05930 0.05963 0.07118 0.09920 Eigenvalues --- 0.12289 0.12467 0.15730 0.28489 0.29080 Eigenvalues --- 0.35019 0.35382 0.35718 0.35986 0.36032 Eigenvalues --- 0.36083 0.36304 0.36530 0.36941 0.44928 Eigenvalues --- 0.45283 0.501521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 D24 D45 D4 1 0.54591 0.54209 -0.16787 -0.16769 0.16753 D49 A20 A10 D27 D1 1 0.16667 0.15132 0.15108 -0.13771 0.13700 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02475 -0.07109 0.00903 -0.02396 2 R2 -0.00006 0.00063 0.00006 0.00134 3 R3 -0.02969 0.07798 0.00013 0.00560 4 R4 0.00683 -0.00060 -0.00382 0.00701 5 R5 0.00203 -0.00064 0.00307 0.01149 6 R6 -0.41974 0.54591 0.00039 0.01337 7 R7 0.21073 0.00279 -0.00023 0.01521 8 R8 0.02678 -0.07142 -0.00007 0.01750 9 R9 -0.00007 0.00063 -0.00196 0.01757 10 R10 0.00202 -0.00071 0.00004 0.01951 11 R11 0.00779 -0.00041 0.00249 0.02107 12 R12 -0.38700 0.54209 -0.00012 0.02190 13 R13 0.24656 -0.00535 -0.00077 0.02312 14 R14 0.04183 -0.09408 0.00005 0.02451 15 R15 -0.00205 0.00078 0.00122 0.02871 16 R16 0.00196 0.00310 -0.00028 0.03115 17 R17 0.00268 0.00336 -0.00101 0.04074 18 R18 -0.00204 0.00078 -0.00080 0.04417 19 A1 -0.00875 -0.00198 0.00017 0.04449 20 A2 0.00308 0.02948 -0.00013 0.04739 21 A3 0.00208 -0.02087 -0.00041 0.05398 22 A4 0.01330 0.01765 -0.00287 0.05930 23 A5 -0.03188 0.01564 -0.00008 0.05963 24 A6 -0.05381 -0.01212 -0.00017 0.07118 25 A7 -0.01851 0.01702 -0.00781 0.09920 26 A8 0.19932 -0.13429 0.00003 0.12289 27 A9 -0.01889 0.00247 0.00014 0.12467 28 A10 -0.18307 0.15108 -0.00002 0.15730 29 A11 0.00523 0.02884 0.00003 0.28489 30 A12 0.00054 -0.02066 -0.00330 0.29080 31 A13 -0.00912 -0.00157 -0.00625 0.35019 32 A14 -0.03359 0.01644 0.00003 0.35382 33 A15 0.02480 0.01719 0.00555 0.35718 34 A16 -0.06437 -0.01063 -0.00006 0.35986 35 A17 -0.02852 0.01722 0.00074 0.36032 36 A18 -0.00663 -0.00003 0.00003 0.36083 37 A19 0.19930 -0.13537 -0.00283 0.36304 38 A20 -0.17688 0.15132 0.00012 0.36530 39 A21 0.02786 -0.01259 0.00719 0.36941 40 A22 -0.02902 -0.03796 -0.00491 0.44928 41 A23 0.11087 -0.10116 -0.00052 0.45283 42 A24 -0.02036 0.02828 0.00120 0.50152 43 A25 -0.02066 0.02087 0.000001000.00000 44 A26 0.00252 0.00457 0.000001000.00000 45 A27 0.02447 -0.01272 0.000001000.00000 46 A28 0.11883 -0.10282 0.000001000.00000 47 A29 -0.03194 -0.03718 0.000001000.00000 48 A30 -0.02174 0.02140 0.000001000.00000 49 A31 -0.02148 0.02847 0.000001000.00000 50 A32 0.00439 0.00426 0.000001000.00000 51 A33 -0.09436 0.11783 0.000001000.00000 52 A34 -0.09614 0.11865 0.000001000.00000 53 D1 -0.17302 0.13700 0.000001000.00000 54 D2 -0.05577 -0.02057 0.000001000.00000 55 D3 0.03267 -0.02328 0.000001000.00000 56 D4 -0.19079 0.16753 0.000001000.00000 57 D5 -0.07354 0.00996 0.000001000.00000 58 D6 0.01490 0.00725 0.000001000.00000 59 D7 0.00201 -0.00036 0.000001000.00000 60 D8 0.01979 -0.03260 0.000001000.00000 61 D9 -0.01697 0.03219 0.000001000.00000 62 D10 0.00081 -0.00005 0.000001000.00000 63 D11 0.07752 -0.09574 0.000001000.00000 64 D12 -0.03604 0.05199 0.000001000.00000 65 D13 -0.01144 0.01934 0.000001000.00000 66 D14 0.01524 0.00810 0.000001000.00000 67 D15 0.00851 0.00496 0.000001000.00000 68 D16 0.04123 0.01660 0.000001000.00000 69 D17 0.06792 0.00536 0.000001000.00000 70 D18 0.06119 0.00222 0.000001000.00000 71 D19 0.06512 0.00641 0.000001000.00000 72 D20 0.09180 -0.00484 0.000001000.00000 73 D21 0.08507 -0.00797 0.000001000.00000 74 D22 0.10194 -0.02076 0.000001000.00000 75 D23 0.07129 -0.00883 0.000001000.00000 76 D24 0.19112 -0.16787 0.000001000.00000 77 D25 -0.01122 -0.00764 0.000001000.00000 78 D26 0.05460 0.02133 0.000001000.00000 79 D27 0.17444 -0.13771 0.000001000.00000 80 D28 -0.02790 0.02252 0.000001000.00000 81 D29 -0.06429 0.09316 0.000001000.00000 82 D30 0.05049 -0.05637 0.000001000.00000 83 D31 0.02203 -0.02167 0.000001000.00000 84 D32 0.00114 -0.00738 0.000001000.00000 85 D33 -0.00814 -0.01022 0.000001000.00000 86 D34 -0.05553 -0.00828 0.000001000.00000 87 D35 -0.07643 0.00601 0.000001000.00000 88 D36 -0.08570 0.00317 0.000001000.00000 89 D37 -0.04556 -0.01678 0.000001000.00000 90 D38 -0.06645 -0.00249 0.000001000.00000 91 D39 -0.07572 -0.00532 0.000001000.00000 92 D40 -0.10881 0.02090 0.000001000.00000 93 D41 -0.00678 0.00100 0.000001000.00000 94 D42 0.14578 -0.12464 0.000001000.00000 95 D43 0.02712 0.04299 0.000001000.00000 96 D44 -0.03386 -0.04205 0.000001000.00000 97 D45 0.11870 -0.16769 0.000001000.00000 98 D46 0.00004 -0.00006 0.000001000.00000 99 D47 -0.15211 0.12468 0.000001000.00000 100 D48 0.00045 -0.00096 0.000001000.00000 101 D49 -0.11821 0.16667 0.000001000.00000 102 D50 0.13224 -0.08160 0.000001000.00000 103 D51 0.01614 0.08057 0.000001000.00000 104 D52 -0.13525 0.08265 0.000001000.00000 105 D53 -0.01824 -0.08038 0.000001000.00000 RFO step: Lambda0=3.023110558D-03 Lambda=-3.71390547D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.03555578 RMS(Int)= 0.00115284 Iteration 2 RMS(Cart)= 0.00094200 RMS(Int)= 0.00064952 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00064952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60082 -0.00643 0.00000 0.00748 0.00736 2.60818 R2 2.05779 -0.00008 0.00000 0.00013 0.00013 2.05793 R3 2.67487 0.00925 0.00000 -0.00782 -0.00802 2.66685 R4 2.04380 -0.00119 0.00000 0.00279 0.00367 2.04747 R5 2.05312 0.00008 0.00000 0.00113 0.00113 2.05425 R6 4.49193 0.00447 0.00000 -0.11754 -0.11678 4.37515 R7 5.65069 0.00209 0.00000 0.11858 0.11733 5.76803 R8 2.59977 -0.00576 0.00000 0.00837 0.00827 2.60805 R9 2.05778 -0.00006 0.00000 0.00014 0.00014 2.05791 R10 2.05308 0.00000 0.00000 0.00115 0.00115 2.05423 R11 2.04301 -0.00121 0.00000 0.00328 0.00414 2.04715 R12 4.46876 0.00471 0.00000 -0.10140 -0.10052 4.36824 R13 5.62177 0.00245 0.00000 0.13630 0.13510 5.75687 R14 2.59673 -0.00339 0.00000 0.01443 0.01463 2.61137 R15 2.05390 -0.00017 0.00000 -0.00060 -0.00060 2.05329 R16 2.04642 -0.00053 0.00000 0.00090 0.00188 2.04830 R17 2.04570 -0.00052 0.00000 0.00135 0.00228 2.04798 R18 2.05393 -0.00014 0.00000 -0.00061 -0.00061 2.05332 A1 2.08206 -0.00115 0.00000 -0.00726 -0.00741 2.07466 A2 2.11505 0.00201 0.00000 0.01081 0.01113 2.12618 A3 2.06348 -0.00080 0.00000 -0.00352 -0.00364 2.05984 A4 2.09228 0.00012 0.00000 0.01142 0.01091 2.10320 A5 2.12047 0.00099 0.00000 -0.01727 -0.01771 2.10275 A6 1.81208 -0.00316 0.00000 -0.02223 -0.02336 1.78872 A7 2.01027 -0.00046 0.00000 -0.00624 -0.00610 2.00417 A8 1.36303 0.00090 0.00000 0.07669 0.07769 1.44072 A9 1.83661 0.00061 0.00000 -0.00951 -0.00996 1.82665 A10 0.98675 -0.00012 0.00000 -0.06192 -0.06137 0.92539 A11 2.11337 0.00191 0.00000 0.01190 0.01224 2.12561 A12 2.06442 -0.00089 0.00000 -0.00419 -0.00431 2.06011 A13 2.08250 -0.00097 0.00000 -0.00747 -0.00765 2.07485 A14 2.12167 0.00102 0.00000 -0.01817 -0.01858 2.10309 A15 2.08595 0.00036 0.00000 0.01593 0.01570 2.10164 A16 1.81990 -0.00334 0.00000 -0.02750 -0.02865 1.79126 A17 2.01558 -0.00072 0.00000 -0.00997 -0.01012 2.00546 A18 1.82832 0.00075 0.00000 -0.00328 -0.00373 1.82459 A19 1.36224 0.00090 0.00000 0.07652 0.07753 1.43977 A20 0.98310 -0.00004 0.00000 -0.05877 -0.05826 0.92484 A21 1.88325 0.00147 0.00000 0.01321 0.01353 1.89678 A22 1.61928 -0.00142 0.00000 -0.02738 -0.02767 1.59161 A23 1.51670 -0.00099 0.00000 0.04905 0.04945 1.56616 A24 2.11210 0.00076 0.00000 -0.01136 -0.01142 2.10067 A25 2.10176 -0.00098 0.00000 -0.00200 -0.00377 2.09800 A26 2.01005 0.00052 0.00000 0.00134 0.00226 2.01231 A27 1.88620 0.00141 0.00000 0.01125 0.01168 1.89788 A28 1.50991 -0.00084 0.00000 0.05312 0.05351 1.56343 A29 1.62322 -0.00148 0.00000 -0.02942 -0.02983 1.59339 A30 2.10270 -0.00109 0.00000 -0.00256 -0.00436 2.09834 A31 2.11211 0.00080 0.00000 -0.01150 -0.01158 2.10053 A32 2.00886 0.00060 0.00000 0.00217 0.00315 2.01200 A33 0.83334 0.00177 0.00000 -0.03408 -0.03292 0.80043 A34 0.83568 0.00170 0.00000 -0.03517 -0.03402 0.80166 D1 2.92494 0.00008 0.00000 -0.08079 -0.08112 2.84382 D2 0.16662 -0.00179 0.00000 -0.04258 -0.04242 0.12420 D3 -1.89124 -0.00059 0.00000 -0.00131 -0.00106 -1.89230 D4 -0.44744 0.00025 0.00000 -0.08113 -0.08127 -0.52871 D5 3.07742 -0.00163 0.00000 -0.04291 -0.04257 3.03485 D6 1.01956 -0.00042 0.00000 -0.00165 -0.00121 1.01835 D7 -0.00161 0.00003 0.00000 0.00092 0.00089 -0.00072 D8 -2.91335 -0.00011 0.00000 0.00080 0.00057 -2.91278 D9 2.91157 0.00015 0.00000 0.00008 0.00024 2.91181 D10 -0.00016 0.00001 0.00000 -0.00004 -0.00008 -0.00025 D11 1.79868 -0.00296 0.00000 0.03863 0.03968 1.83836 D12 -1.70299 -0.00090 0.00000 0.00006 0.00031 -1.70269 D13 -0.87926 0.00119 0.00000 0.00832 0.00803 -0.87123 D14 -3.04176 0.00056 0.00000 0.02857 0.02849 -3.01327 D15 1.23304 0.00001 0.00000 0.02483 0.02457 1.25761 D16 1.18359 0.00180 0.00000 0.03527 0.03423 1.21782 D17 -0.97892 0.00117 0.00000 0.05553 0.05469 -0.92422 D18 -2.98730 0.00062 0.00000 0.05178 0.05077 -2.93653 D19 -3.12464 0.00144 0.00000 0.04563 0.04545 -3.07918 D20 0.99604 0.00080 0.00000 0.06589 0.06592 1.06196 D21 -1.01234 0.00025 0.00000 0.06214 0.06200 -0.95035 D22 -2.94707 0.00063 0.00000 0.07417 0.07589 -2.87117 D23 -3.07524 0.00160 0.00000 0.04156 0.04108 -3.03416 D24 0.44799 -0.00024 0.00000 0.08083 0.08091 0.52890 D25 -1.02115 0.00045 0.00000 0.00339 0.00296 -1.01819 D26 -0.16584 0.00175 0.00000 0.04214 0.04186 -0.12398 D27 -2.92580 -0.00009 0.00000 0.08142 0.08169 -2.84411 D28 1.88824 0.00060 0.00000 0.00397 0.00374 1.89198 D29 -1.80925 0.00313 0.00000 -0.03134 -0.03260 -1.84184 D30 1.69157 0.00104 0.00000 0.00781 0.00733 1.69890 D31 0.86907 -0.00116 0.00000 -0.00228 -0.00208 0.86698 D32 -1.24226 0.00011 0.00000 -0.01925 -0.01910 -1.26136 D33 3.03408 -0.00053 0.00000 -0.02425 -0.02421 3.00987 D34 3.11566 -0.00138 0.00000 -0.04011 -0.04007 3.07558 D35 1.00433 -0.00011 0.00000 -0.05707 -0.05709 0.94724 D36 -1.00251 -0.00075 0.00000 -0.06207 -0.06220 -1.06471 D37 -1.18624 -0.00204 0.00000 -0.03517 -0.03399 -1.22024 D38 2.98561 -0.00078 0.00000 -0.05214 -0.05101 2.93460 D39 0.97877 -0.00141 0.00000 -0.05714 -0.05612 0.92265 D40 2.94499 -0.00083 0.00000 -0.07469 -0.07622 2.86876 D41 0.00642 -0.00010 0.00000 -0.00384 -0.00386 0.00255 D42 1.69524 -0.00067 0.00000 0.06741 0.06790 1.76315 D43 -1.82791 0.00038 0.00000 0.03127 0.03138 -1.79653 D44 1.83365 -0.00048 0.00000 -0.03476 -0.03492 1.79873 D45 -2.76071 -0.00105 0.00000 0.03648 0.03685 -2.72386 D46 -0.00068 0.00000 0.00000 0.00034 0.00032 -0.00036 D47 -1.68850 0.00058 0.00000 -0.07154 -0.07206 -1.76056 D48 0.00032 0.00001 0.00000 -0.00029 -0.00029 0.00003 D49 2.76036 0.00106 0.00000 -0.03643 -0.03681 2.72354 D50 1.97557 0.00109 0.00000 0.07125 0.07197 2.04754 D51 -1.52544 0.00217 0.00000 0.03391 0.03384 -1.49159 D52 -1.97605 -0.00118 0.00000 -0.07138 -0.07214 -2.04818 D53 1.52569 -0.00224 0.00000 -0.03447 -0.03440 1.49129 Item Value Threshold Converged? Maximum Force 0.009253 0.000450 NO RMS Force 0.001841 0.000300 NO Maximum Displacement 0.129411 0.001800 NO RMS Displacement 0.035880 0.001200 NO Predicted change in Energy=-4.602791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334263 0.706059 -0.296137 2 6 0 -0.465873 1.433334 0.492464 3 1 0 -1.881008 1.218157 -1.086557 4 1 0 -0.121417 1.037767 1.440515 5 1 0 -0.415737 2.515639 0.404128 6 6 0 -1.334049 -0.705177 -0.297178 7 6 0 -0.464609 -1.432652 0.489956 8 1 0 -1.880754 -1.216526 -1.088102 9 1 0 -0.413044 -2.514762 0.400203 10 1 0 -0.120858 -1.036623 1.437871 11 6 0 1.605453 0.690167 -0.226983 12 6 0 1.604995 -0.691707 -0.224969 13 1 0 2.103737 1.240335 0.566510 14 1 0 1.472679 1.234193 -1.155031 15 1 0 1.471939 -1.238580 -1.151105 16 1 0 2.103248 -1.239759 0.570027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380189 0.000000 3 H 1.089008 2.131248 0.000000 4 H 2.144057 1.083477 3.084606 0.000000 5 H 2.146774 1.087061 2.460208 1.828887 0.000000 6 C 1.411236 2.439364 2.149766 2.743703 3.421810 7 C 2.438918 2.865987 3.393872 2.669141 3.949526 8 H 2.149929 3.394383 2.434683 3.817198 4.278093 9 H 3.421582 3.949527 4.277857 3.713187 5.030403 10 H 2.741546 2.667118 3.815088 2.074392 3.711353 11 C 2.940571 2.315230 3.629469 2.425583 2.795686 12 C 3.255465 3.052704 4.067202 2.957265 3.842680 13 H 3.584613 2.577910 4.314083 2.399213 2.828519 14 H 2.982540 2.551838 3.354425 3.052307 2.763910 15 H 3.519568 3.687215 4.157159 3.799609 4.480651 16 H 4.043875 3.708345 4.965875 3.300607 4.525022 6 7 8 9 10 6 C 0.000000 7 C 1.380118 0.000000 8 H 1.089001 2.131301 0.000000 9 H 2.146902 1.087050 2.460618 0.000000 10 H 2.142915 1.083304 3.083851 1.829487 0.000000 11 C 3.254625 3.050494 4.065789 3.839175 2.955282 12 C 2.939962 2.311574 3.629170 2.790493 2.421275 13 H 4.043433 3.707710 4.964884 4.523560 3.300398 14 H 3.517783 3.683901 4.154036 4.475419 3.797250 15 H 2.981154 2.545773 3.353357 2.754698 3.046406 16 H 3.585086 2.576336 4.315345 2.825987 2.396052 11 12 13 14 15 11 C 0.000000 12 C 1.381876 0.000000 13 H 1.086556 2.146618 0.000000 14 H 1.083912 2.142805 1.833569 0.000000 15 H 2.142870 1.083744 3.081297 2.472776 0.000000 16 H 2.146541 1.086571 2.480096 3.081214 1.833262 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 1.336537 -0.701607 -0.294511 2 6 0 0.469720 -1.432183 0.492768 3 1 0 1.885660 -1.211420 -1.084760 4 1 0 0.123107 -1.038365 1.440760 5 1 0 0.423114 -2.514581 0.403645 6 6 0 1.331833 0.709621 -0.294589 7 6 0 0.459335 1.433785 0.492214 8 1 0 1.877656 1.223250 -1.084643 9 1 0 0.404411 2.515787 0.403152 10 1 0 0.115947 1.036014 1.439532 11 6 0 -1.603278 -0.695119 -0.228141 12 6 0 -1.607221 0.686748 -0.225183 13 1 0 -2.100560 -1.247414 0.564503 14 1 0 -1.467893 -1.238084 -1.156433 15 1 0 -1.475028 1.234676 -1.150819 16 1 0 -2.107970 1.232666 0.569713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3539991 3.3730992 2.2233097 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2252951565 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= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS QST3 OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000644 -0.000771 0.002660 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.544038455 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0102 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 0.002821692 0.003197005 0.001417001 2 6 -0.004876820 0.000325952 0.000229629 3 1 -0.000061094 0.000075237 0.000116017 4 1 0.000049431 0.000855336 0.000082196 5 1 0.000224990 -0.000064476 -0.000407598 6 6 0.002796560 -0.003186167 0.001302063 7 6 -0.004918696 -0.000284054 0.000299575 8 1 -0.000056784 -0.000050936 0.000095345 9 1 0.000193929 0.000071306 -0.000320518 10 1 0.000046733 -0.000991015 0.000248550 11 6 0.003132946 -0.004311735 -0.001997848 12 6 0.003135919 0.004350746 -0.002022399 13 1 -0.001083343 -0.000059592 0.000494449 14 1 -0.000208084 0.000060586 0.000047190 15 1 -0.000086147 -0.000049931 -0.000101546 16 1 -0.001111231 0.000061738 0.000517894 ------------------------------------------------------------------- Cartesian Forces: Max 0.004918696 RMS 0.001817763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002872938 RMS 0.000726327 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02754 0.00134 0.00562 0.00677 0.01034 Eigenvalues --- 0.01336 0.01521 0.01752 0.01785 0.01953 Eigenvalues --- 0.02100 0.02193 0.02316 0.02454 0.02877 Eigenvalues --- 0.03123 0.04081 0.04435 0.04459 0.04745 Eigenvalues --- 0.05408 0.05930 0.05976 0.07129 0.09836 Eigenvalues --- 0.12291 0.12468 0.15738 0.28575 0.29136 Eigenvalues --- 0.34948 0.35383 0.35660 0.35988 0.36032 Eigenvalues --- 0.36083 0.36290 0.36551 0.36852 0.44886 Eigenvalues --- 0.45293 0.500681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R6 D45 D49 D24 1 0.55209 0.54925 -0.16990 0.16893 -0.15236 D4 A20 A10 D27 D1 1 0.15140 0.14051 0.13951 -0.12647 0.12573 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02566 -0.07526 0.00440 -0.02754 2 R2 -0.00002 0.00080 0.00001 0.00134 3 R3 -0.03049 0.08172 0.00000 0.00562 4 R4 0.00964 -0.00293 -0.00115 0.00677 5 R5 0.00226 -0.00038 0.00071 0.01034 6 R6 -0.40509 0.54925 -0.00008 0.01336 7 R7 0.18834 0.06632 -0.00006 0.01521 8 R8 0.02766 -0.07563 0.00001 0.01752 9 R9 -0.00003 0.00081 -0.00036 0.01785 10 R10 0.00226 -0.00041 0.00001 0.01953 11 R11 0.01070 -0.00272 0.00062 0.02100 12 R12 -0.37367 0.55209 -0.00003 0.02193 13 R13 0.22206 0.06620 -0.00019 0.02316 14 R14 0.04470 -0.10244 0.00001 0.02454 15 R15 -0.00166 0.00028 0.00036 0.02877 16 R16 0.00528 0.00028 -0.00007 0.03123 17 R17 0.00579 0.00055 -0.00006 0.04081 18 R18 -0.00166 0.00024 -0.00019 0.04435 19 A1 -0.01169 -0.00543 0.00004 0.04459 20 A2 0.00984 0.03527 -0.00003 0.04745 21 A3 -0.00035 -0.02410 -0.00025 0.05408 22 A4 0.01023 0.02865 -0.00086 0.05930 23 A5 -0.03536 0.01119 -0.00002 0.05976 24 A6 -0.04916 -0.01810 -0.00006 0.07129 25 A7 -0.01811 0.01561 -0.00240 0.09836 26 A8 0.19496 -0.11751 0.00002 0.12291 27 A9 -0.01906 -0.00402 0.00003 0.12468 28 A10 -0.17201 0.13951 -0.00001 0.15738 29 A11 0.01199 0.03526 0.00000 0.28575 30 A12 -0.00177 -0.02407 -0.00153 0.29136 31 A13 -0.01218 -0.00540 0.00269 0.34948 32 A14 -0.03678 0.01160 0.00000 0.35383 33 A15 0.02182 0.02886 0.00218 0.35660 34 A16 -0.05918 -0.01867 -0.00001 0.35988 35 A17 -0.02835 0.01562 0.00025 0.36032 36 A18 -0.00748 -0.00432 0.00000 0.36083 37 A19 0.19474 -0.11836 -0.00119 0.36290 38 A20 -0.16606 0.14051 -0.00005 0.36551 39 A21 0.03178 -0.01068 -0.00255 0.36852 40 A22 -0.02543 -0.05842 -0.00179 0.44886 41 A23 0.10887 -0.08672 -0.00009 0.45293 42 A24 -0.02212 0.02735 -0.00114 0.50068 43 A25 -0.02746 0.03011 0.000001000.00000 44 A26 0.00461 0.00343 0.000001000.00000 45 A27 0.02888 -0.01160 0.000001000.00000 46 A28 0.11645 -0.08705 0.000001000.00000 47 A29 -0.02864 -0.05872 0.000001000.00000 48 A30 -0.02866 0.03059 0.000001000.00000 49 A31 -0.02317 0.02757 0.000001000.00000 50 A32 0.00651 0.00339 0.000001000.00000 51 A33 -0.08563 0.10871 0.000001000.00000 52 A34 -0.08744 0.10918 0.000001000.00000 53 D1 -0.19096 0.12573 0.000001000.00000 54 D2 -0.06786 -0.03039 0.000001000.00000 55 D3 0.01231 -0.01744 0.000001000.00000 56 D4 -0.20224 0.15140 0.000001000.00000 57 D5 -0.07913 -0.00472 0.000001000.00000 58 D6 0.00104 0.00823 0.000001000.00000 59 D7 0.00175 0.00008 0.000001000.00000 60 D8 0.01325 -0.02790 0.000001000.00000 61 D9 -0.01088 0.02782 0.000001000.00000 62 D10 0.00061 -0.00016 0.000001000.00000 63 D11 0.09362 -0.08725 0.000001000.00000 64 D12 -0.02739 0.05929 0.000001000.00000 65 D13 0.00122 0.02470 0.000001000.00000 66 D14 0.02805 0.02193 0.000001000.00000 67 D15 0.02129 0.02058 0.000001000.00000 68 D16 0.04806 0.03330 0.000001000.00000 69 D17 0.07488 0.03053 0.000001000.00000 70 D18 0.06813 0.02918 0.000001000.00000 71 D19 0.07435 0.02274 0.000001000.00000 72 D20 0.10118 0.01997 0.000001000.00000 73 D21 0.09442 0.01862 0.000001000.00000 74 D22 0.12223 0.00777 0.000001000.00000 75 D23 0.07658 0.00547 0.000001000.00000 76 D24 0.20227 -0.15236 0.000001000.00000 77 D25 0.00263 -0.00808 0.000001000.00000 78 D26 0.06635 0.03136 0.000001000.00000 79 D27 0.19204 -0.12647 0.000001000.00000 80 D28 -0.00761 0.01782 0.000001000.00000 81 D29 -0.08217 0.08853 0.000001000.00000 82 D30 0.03967 -0.05977 0.000001000.00000 83 D31 0.00836 -0.02409 0.000001000.00000 84 D32 -0.01270 -0.02023 0.000001000.00000 85 D33 -0.02165 -0.02159 0.000001000.00000 86 D34 -0.06586 -0.02209 0.000001000.00000 87 D35 -0.08693 -0.01822 0.000001000.00000 88 D36 -0.09587 -0.01959 0.000001000.00000 89 D37 -0.05106 -0.03249 0.000001000.00000 90 D38 -0.07212 -0.02862 0.000001000.00000 91 D39 -0.08107 -0.02999 0.000001000.00000 92 D40 -0.12750 -0.00653 0.000001000.00000 93 D41 -0.00653 -0.00052 0.000001000.00000 94 D42 0.14430 -0.10250 0.000001000.00000 95 D43 0.02103 0.06776 0.000001000.00000 96 D44 -0.02751 -0.06792 0.000001000.00000 97 D45 0.12331 -0.16990 0.000001000.00000 98 D46 0.00004 0.00036 0.000001000.00000 99 D47 -0.15037 0.10065 0.000001000.00000 100 D48 0.00045 -0.00133 0.000001000.00000 101 D49 -0.12281 0.16893 0.000001000.00000 102 D50 0.14020 -0.05929 0.000001000.00000 103 D51 0.01762 0.10625 0.000001000.00000 104 D52 -0.14289 0.06093 0.000001000.00000 105 D53 -0.01928 -0.10625 0.000001000.00000 RFO step: Lambda0=6.869810320D-04 Lambda=-4.10213163D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01923233 RMS(Int)= 0.00033226 Iteration 2 RMS(Cart)= 0.00024113 RMS(Int)= 0.00019691 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60818 -0.00287 0.00000 0.00495 0.00491 2.61309 R2 2.05793 -0.00002 0.00000 0.00012 0.00012 2.05805 R3 2.66685 0.00279 0.00000 -0.00773 -0.00781 2.65904 R4 2.04747 -0.00060 0.00000 0.00140 0.00169 2.04917 R5 2.05425 -0.00002 0.00000 0.00043 0.00043 2.05467 R6 4.37515 0.00202 0.00000 -0.08423 -0.08395 4.29120 R7 5.76803 0.00069 0.00000 0.05483 0.05442 5.82244 R8 2.60805 -0.00275 0.00000 0.00521 0.00517 2.61322 R9 2.05791 -0.00002 0.00000 0.00013 0.00013 2.05804 R10 2.05423 -0.00004 0.00000 0.00047 0.00047 2.05470 R11 2.04715 -0.00059 0.00000 0.00175 0.00205 2.04920 R12 4.36824 0.00210 0.00000 -0.07897 -0.07865 4.28959 R13 5.75687 0.00083 0.00000 0.06650 0.06607 5.82294 R14 2.61137 -0.00271 0.00000 0.00762 0.00770 2.61907 R15 2.05329 -0.00016 0.00000 -0.00064 -0.00064 2.05265 R16 2.04830 -0.00032 0.00000 0.00076 0.00108 2.04938 R17 2.04798 -0.00031 0.00000 0.00104 0.00137 2.04935 R18 2.05332 -0.00016 0.00000 -0.00064 -0.00064 2.05268 A1 2.07466 -0.00038 0.00000 -0.00317 -0.00320 2.07145 A2 2.12618 0.00063 0.00000 0.00222 0.00225 2.12842 A3 2.05984 -0.00026 0.00000 -0.00118 -0.00121 2.05863 A4 2.10320 0.00011 0.00000 0.00227 0.00199 2.10519 A5 2.10275 0.00035 0.00000 -0.00685 -0.00696 2.09579 A6 1.78872 -0.00101 0.00000 -0.00967 -0.00997 1.77876 A7 2.00417 -0.00020 0.00000 -0.00612 -0.00619 1.99798 A8 1.44072 0.00022 0.00000 0.04352 0.04384 1.48456 A9 1.82665 0.00018 0.00000 -0.00341 -0.00343 1.82322 A10 0.92539 0.00013 0.00000 -0.03543 -0.03527 0.89011 A11 2.12561 0.00063 0.00000 0.00281 0.00284 2.12845 A12 2.06011 -0.00029 0.00000 -0.00147 -0.00150 2.05861 A13 2.07485 -0.00035 0.00000 -0.00342 -0.00346 2.07140 A14 2.10309 0.00035 0.00000 -0.00746 -0.00756 2.09553 A15 2.10164 0.00017 0.00000 0.00393 0.00369 2.10533 A16 1.79126 -0.00106 0.00000 -0.01193 -0.01224 1.77901 A17 2.00546 -0.00027 0.00000 -0.00779 -0.00794 1.99752 A18 1.82459 0.00022 0.00000 -0.00097 -0.00100 1.82359 A19 1.43977 0.00022 0.00000 0.04523 0.04556 1.48532 A20 0.92484 0.00015 0.00000 -0.03550 -0.03533 0.88951 A21 1.89678 0.00049 0.00000 0.00668 0.00677 1.90355 A22 1.59161 -0.00056 0.00000 -0.01139 -0.01143 1.58018 A23 1.56616 -0.00032 0.00000 0.03110 0.03128 1.59744 A24 2.10067 0.00030 0.00000 -0.00458 -0.00464 2.09603 A25 2.09800 -0.00029 0.00000 -0.00475 -0.00535 2.09265 A26 2.01231 0.00013 0.00000 -0.00109 -0.00091 2.01140 A27 1.89788 0.00048 0.00000 0.00624 0.00635 1.90423 A28 1.56343 -0.00028 0.00000 0.03421 0.03442 1.59785 A29 1.59339 -0.00059 0.00000 -0.01273 -0.01281 1.58058 A30 2.09834 -0.00032 0.00000 -0.00528 -0.00594 2.09239 A31 2.10053 0.00032 0.00000 -0.00472 -0.00478 2.09575 A32 2.01200 0.00015 0.00000 -0.00090 -0.00071 2.01129 A33 0.80043 0.00067 0.00000 -0.02289 -0.02259 0.77783 A34 0.80166 0.00065 0.00000 -0.02436 -0.02408 0.77758 D1 2.84382 0.00021 0.00000 -0.03623 -0.03633 2.80749 D2 0.12420 -0.00045 0.00000 -0.00537 -0.00535 0.11885 D3 -1.89230 -0.00010 0.00000 0.00990 0.01000 -1.88230 D4 -0.52871 0.00015 0.00000 -0.04715 -0.04721 -0.57592 D5 3.03485 -0.00051 0.00000 -0.01628 -0.01622 3.01863 D6 1.01835 -0.00016 0.00000 -0.00101 -0.00088 1.01747 D7 -0.00072 0.00001 0.00000 0.00065 0.00065 -0.00007 D8 -2.91278 0.00008 0.00000 0.01150 0.01147 -2.90130 D9 2.91181 -0.00006 0.00000 -0.01043 -0.01040 2.90140 D10 -0.00025 0.00000 0.00000 0.00042 0.00042 0.00017 D11 1.83836 -0.00098 0.00000 0.02442 0.02466 1.86302 D12 -1.70269 -0.00023 0.00000 -0.00510 -0.00501 -1.70770 D13 -0.87123 0.00039 0.00000 0.00178 0.00163 -0.86960 D14 -3.01327 0.00018 0.00000 0.00986 0.00980 -3.00346 D15 1.25761 0.00005 0.00000 0.01035 0.01025 1.26786 D16 1.21782 0.00057 0.00000 0.01219 0.01187 1.22969 D17 -0.92422 0.00035 0.00000 0.02027 0.02005 -0.90417 D18 -2.93653 0.00023 0.00000 0.02076 0.02049 -2.91604 D19 -3.07918 0.00041 0.00000 0.01588 0.01584 -3.06335 D20 1.06196 0.00019 0.00000 0.02396 0.02401 1.08597 D21 -0.95035 0.00007 0.00000 0.02445 0.02446 -0.92589 D22 -2.87117 0.00020 0.00000 0.03486 0.03534 -2.83584 D23 -3.03416 0.00050 0.00000 0.01512 0.01503 -3.01913 D24 0.52890 -0.00015 0.00000 0.04806 0.04812 0.57702 D25 -1.01819 0.00016 0.00000 0.00087 0.00073 -1.01746 D26 -0.12398 0.00044 0.00000 0.00443 0.00439 -0.11960 D27 -2.84411 -0.00021 0.00000 0.03737 0.03748 -2.80663 D28 1.89198 0.00011 0.00000 -0.00982 -0.00991 1.88208 D29 -1.84184 0.00102 0.00000 -0.02210 -0.02239 -1.86424 D30 1.69890 0.00028 0.00000 0.00922 0.00907 1.70797 D31 0.86698 -0.00038 0.00000 0.00190 0.00203 0.86901 D32 -1.26136 -0.00002 0.00000 -0.00721 -0.00715 -1.26851 D33 3.00987 -0.00017 0.00000 -0.00701 -0.00698 3.00289 D34 3.07558 -0.00040 0.00000 -0.01286 -0.01284 3.06274 D35 0.94724 -0.00004 0.00000 -0.02197 -0.02202 0.92522 D36 -1.06471 -0.00018 0.00000 -0.02177 -0.02185 -1.08656 D37 -1.22024 -0.00063 0.00000 -0.01070 -0.01034 -1.23058 D38 2.93460 -0.00027 0.00000 -0.01980 -0.01952 2.91509 D39 0.92265 -0.00041 0.00000 -0.01960 -0.01934 0.90331 D40 2.86876 -0.00025 0.00000 -0.03392 -0.03435 2.83442 D41 0.00255 -0.00002 0.00000 -0.00222 -0.00224 0.00031 D42 1.76315 -0.00020 0.00000 0.04205 0.04216 1.80531 D43 -1.79653 0.00023 0.00000 0.01181 0.01184 -1.78469 D44 1.79873 -0.00025 0.00000 -0.01418 -0.01424 1.78449 D45 -2.72386 -0.00043 0.00000 0.03009 0.03017 -2.69370 D46 -0.00036 0.00000 0.00000 -0.00015 -0.00015 -0.00051 D47 -1.76056 0.00019 0.00000 -0.04315 -0.04328 -1.80384 D48 0.00003 0.00001 0.00000 0.00113 0.00113 0.00116 D49 2.72354 0.00045 0.00000 -0.02911 -0.02919 2.69435 D50 2.04754 0.00031 0.00000 0.03815 0.03833 2.08586 D51 -1.49159 0.00078 0.00000 0.00984 0.00984 -1.48176 D52 -2.04818 -0.00034 0.00000 -0.03899 -0.03917 -2.08735 D53 1.49129 -0.00080 0.00000 -0.00940 -0.00939 1.48190 Item Value Threshold Converged? Maximum Force 0.002873 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.061754 0.001800 NO RMS Displacement 0.019283 0.001200 NO Predicted change in Energy= 1.400620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318246 0.703760 -0.291225 2 6 0 -0.446536 1.435394 0.494224 3 1 0 -1.859336 1.214320 -1.086602 4 1 0 -0.130854 1.063436 1.462653 5 1 0 -0.392847 2.516087 0.387393 6 6 0 -1.318250 -0.703343 -0.291395 7 6 0 -0.446458 -1.435239 0.493841 8 1 0 -1.859211 -1.213689 -1.086995 9 1 0 -0.393345 -2.515958 0.386847 10 1 0 -0.131403 -1.064134 1.462820 11 6 0 1.573368 0.692816 -0.230422 12 6 0 1.572923 -0.693135 -0.230092 13 1 0 2.071058 1.237495 0.566758 14 1 0 1.469272 1.233227 -1.164887 15 1 0 1.469549 -1.233678 -1.164543 16 1 0 2.070756 -1.237495 0.567236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382785 0.000000 3 H 1.089071 2.131640 0.000000 4 H 2.148337 1.084372 3.083686 0.000000 5 H 2.145090 1.087287 2.453131 1.826203 0.000000 6 C 1.407103 2.439524 2.145358 2.758279 3.417873 7 C 2.439602 2.870633 3.393256 2.698440 3.953123 8 H 2.145345 3.393161 2.428009 3.830564 4.270278 9 H 3.417866 3.953168 4.270264 3.746775 5.032044 10 H 2.758753 2.699097 3.831013 2.127570 3.747382 11 C 2.892274 2.270803 3.576096 2.430686 2.751729 12 C 3.211527 3.022165 4.019004 2.975531 3.813744 13 H 3.536720 2.526402 4.264051 2.383556 2.781689 14 H 2.968818 2.542409 3.329582 3.081104 2.742771 15 H 3.505446 3.680603 4.132825 3.839295 4.465172 16 H 3.998845 3.672387 4.918557 3.308043 4.493446 6 7 8 9 10 6 C 0.000000 7 C 1.382855 0.000000 8 H 1.089069 2.131666 0.000000 9 H 2.145002 1.087300 2.452933 0.000000 10 H 2.148498 1.084389 3.083706 1.825958 0.000000 11 C 3.211609 3.022064 4.018840 3.813818 2.976607 12 C 2.891841 2.269955 3.575584 2.751273 2.430704 13 H 3.998836 3.672425 4.918355 4.493779 3.309268 14 H 3.504793 3.679961 4.131860 4.464706 3.839906 15 H 2.969086 2.542036 3.329724 2.742522 3.081369 16 H 3.536655 2.526035 4.263999 2.781869 2.383617 11 12 13 14 15 11 C 0.000000 12 C 1.385951 0.000000 13 H 1.086217 2.147193 0.000000 14 H 1.084483 2.143701 1.833238 0.000000 15 H 2.143534 1.084468 3.076672 2.466905 0.000000 16 H 2.147034 1.086232 2.474990 3.076768 1.833173 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 1.318335 -0.703138 -0.293682 2 6 0 0.448390 -1.435196 0.493325 3 1 0 1.858192 -1.213418 -1.090076 4 1 0 0.134318 -1.063427 1.462350 5 1 0 0.394982 -2.515907 0.386538 6 6 0 1.317717 0.703965 -0.293780 7 6 0 0.447041 1.435436 0.493089 8 1 0 1.856994 1.214590 -1.090344 9 1 0 0.393254 2.516136 0.386248 10 1 0 0.133927 1.064143 1.462625 11 6 0 -1.573167 -0.693475 -0.227581 12 6 0 -1.573334 0.692475 -0.227181 13 1 0 -2.069154 -1.238414 0.570483 14 1 0 -1.470545 -1.233793 -1.162263 15 1 0 -1.471912 1.233112 -1.161791 16 1 0 -2.069946 1.236576 0.571086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3380805 3.4691641 2.2641940 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1289171104 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= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS QST3 OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000245 0.000128 0.001354 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.543879603 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0103 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 -0.000418031 -0.000257581 -0.000125938 2 6 0.000327999 0.000088869 -0.000037868 3 1 -0.000113356 0.000004138 0.000068817 4 1 0.000069204 0.000126939 -0.000202686 5 1 -0.000003268 0.000000273 -0.000065113 6 6 -0.000400463 0.000252217 -0.000107589 7 6 0.000270951 -0.000109228 -0.000024291 8 1 -0.000115405 -0.000004189 0.000069964 9 1 0.000019088 0.000001183 -0.000090403 10 1 0.000079597 -0.000086744 -0.000219199 11 6 -0.000150109 0.000296516 0.000184254 12 6 -0.000063814 -0.000289237 0.000171400 13 1 0.000212119 -0.000044065 -0.000096450 14 1 0.000053887 0.000123227 0.000289864 15 1 0.000025731 -0.000141648 0.000284469 16 1 0.000205871 0.000039329 -0.000099230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418031 RMS 0.000173396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475997 RMS 0.000116950 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02918 0.00135 0.00561 0.00651 0.01116 Eigenvalues --- 0.01336 0.01522 0.01752 0.01779 0.01954 Eigenvalues --- 0.02115 0.02193 0.02315 0.02455 0.02872 Eigenvalues --- 0.03124 0.04102 0.04461 0.04475 0.04745 Eigenvalues --- 0.05409 0.05945 0.05979 0.07131 0.09902 Eigenvalues --- 0.12291 0.12468 0.15739 0.28586 0.29149 Eigenvalues --- 0.34950 0.35383 0.35660 0.35988 0.36032 Eigenvalues --- 0.36084 0.36291 0.36554 0.36857 0.44891 Eigenvalues --- 0.45294 0.500391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R6 D45 D49 D24 1 0.54937 0.54820 -0.17076 0.17058 -0.15484 D4 A20 A10 D27 D1 1 0.15465 0.13527 0.13507 -0.13282 0.13267 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02621 -0.07631 -0.00009 -0.02918 2 R2 0.00000 0.00079 0.00000 0.00135 3 R3 -0.03109 0.08324 -0.00002 0.00561 4 R4 0.01130 -0.00427 -0.00012 0.00651 5 R5 0.00238 -0.00043 -0.00046 0.01116 6 R6 -0.39729 0.54820 0.00000 0.01336 7 R7 0.17426 0.08302 0.00001 0.01522 8 R8 0.02810 -0.07652 0.00000 0.01752 9 R9 0.00000 0.00080 -0.00007 0.01779 10 R10 0.00238 -0.00044 -0.00001 0.01954 11 R11 0.01248 -0.00420 -0.00009 0.02115 12 R12 -0.36697 0.54937 0.00001 0.02193 13 R13 0.20661 0.08367 -0.00005 0.02315 14 R14 0.04621 -0.10431 0.00001 0.02455 15 R15 -0.00146 0.00011 0.00025 0.02872 16 R16 0.00713 -0.00127 0.00002 0.03124 17 R17 0.00765 -0.00116 -0.00023 0.04102 18 R18 -0.00145 0.00009 0.00002 0.04461 19 A1 -0.01306 -0.00544 -0.00049 0.04475 20 A2 0.01287 0.03490 0.00000 0.04745 21 A3 -0.00147 -0.02417 -0.00016 0.05409 22 A4 0.00726 0.03068 0.00017 0.05945 23 A5 -0.03672 0.01316 0.00002 0.05979 24 A6 -0.04584 -0.02208 0.00001 0.07131 25 A7 -0.01841 0.01617 0.00040 0.09902 26 A8 0.19192 -0.11426 0.00004 0.12291 27 A9 -0.01838 -0.00425 0.00000 0.12468 28 A10 -0.16563 0.13507 -0.00001 0.15739 29 A11 0.01493 0.03494 0.00001 0.28586 30 A12 -0.00282 -0.02417 -0.00005 0.29149 31 A13 -0.01352 -0.00547 -0.00031 0.34950 32 A14 -0.03800 0.01335 0.00000 0.35383 33 A15 0.01852 0.03084 -0.00029 0.35660 34 A16 -0.05547 -0.02225 0.00000 0.35988 35 A17 -0.02860 0.01624 -0.00002 0.36032 36 A18 -0.00737 -0.00441 0.00000 0.36084 37 A19 0.19168 -0.11444 0.00012 0.36291 38 A20 -0.15985 0.13527 0.00000 0.36554 39 A21 0.03378 -0.01182 0.00025 0.36857 40 A22 -0.02268 -0.06258 0.00039 0.44891 41 A23 0.10772 -0.08462 0.00002 0.45294 42 A24 -0.02309 0.03026 0.00044 0.50039 43 A25 -0.03170 0.03116 0.000001000.00000 44 A26 0.00499 0.00515 0.000001000.00000 45 A27 0.03108 -0.01218 0.000001000.00000 46 A28 0.11523 -0.08475 0.000001000.00000 47 A29 -0.02598 -0.06259 0.000001000.00000 48 A30 -0.03314 0.03156 0.000001000.00000 49 A31 -0.02408 0.03027 0.000001000.00000 50 A32 0.00682 0.00520 0.000001000.00000 51 A33 -0.08117 0.10541 0.000001000.00000 52 A34 -0.08307 0.10556 0.000001000.00000 53 D1 -0.19980 0.13267 0.000001000.00000 54 D2 -0.07348 -0.02385 0.000001000.00000 55 D3 0.00160 -0.00885 0.000001000.00000 56 D4 -0.20811 0.15465 0.000001000.00000 57 D5 -0.08178 -0.00186 0.000001000.00000 58 D6 -0.00670 0.01314 0.000001000.00000 59 D7 0.00165 0.00002 0.000001000.00000 60 D8 0.01036 -0.02425 0.000001000.00000 61 D9 -0.00815 0.02426 0.000001000.00000 62 D10 0.00056 -0.00001 0.000001000.00000 63 D11 0.10165 -0.09328 0.000001000.00000 64 D12 -0.02301 0.05399 0.000001000.00000 65 D13 0.00768 0.02120 0.000001000.00000 66 D14 0.03434 0.01710 0.000001000.00000 67 D15 0.02765 0.01601 0.000001000.00000 68 D16 0.05125 0.02991 0.000001000.00000 69 D17 0.07791 0.02580 0.000001000.00000 70 D18 0.07122 0.02472 0.000001000.00000 71 D19 0.07866 0.01866 0.000001000.00000 72 D20 0.10533 0.01456 0.000001000.00000 73 D21 0.09863 0.01347 0.000001000.00000 74 D22 0.13198 -0.00089 0.000001000.00000 75 D23 0.07915 0.00221 0.000001000.00000 76 D24 0.20815 -0.15484 0.000001000.00000 77 D25 0.01020 -0.01303 0.000001000.00000 78 D26 0.07184 0.02422 0.000001000.00000 79 D27 0.20084 -0.13282 0.000001000.00000 80 D28 0.00289 0.00899 0.000001000.00000 81 D29 -0.09123 0.09365 0.000001000.00000 82 D30 0.03416 -0.05413 0.000001000.00000 83 D31 0.00136 -0.02105 0.000001000.00000 84 D32 -0.01972 -0.01605 0.000001000.00000 85 D33 -0.02837 -0.01710 0.000001000.00000 86 D34 -0.07074 -0.01845 0.000001000.00000 87 D35 -0.09182 -0.01346 0.000001000.00000 88 D36 -0.10046 -0.01450 0.000001000.00000 89 D37 -0.05355 -0.02976 0.000001000.00000 90 D38 -0.07463 -0.02477 0.000001000.00000 91 D39 -0.08327 -0.02581 0.000001000.00000 92 D40 -0.13642 0.00103 0.000001000.00000 93 D41 -0.00639 -0.00011 0.000001000.00000 94 D42 0.14274 -0.09906 0.000001000.00000 95 D43 0.01693 0.07182 0.000001000.00000 96 D44 -0.02327 -0.07180 0.000001000.00000 97 D45 0.12585 -0.17076 0.000001000.00000 98 D46 0.00004 0.00013 0.000001000.00000 99 D47 -0.14862 0.09865 0.000001000.00000 100 D48 0.00050 -0.00031 0.000001000.00000 101 D49 -0.12530 0.17058 0.000001000.00000 102 D50 0.14322 -0.06221 0.000001000.00000 103 D51 0.01733 0.10613 0.000001000.00000 104 D52 -0.14572 0.06265 0.000001000.00000 105 D53 -0.01871 -0.10612 0.000001000.00000 RFO step: Lambda0=2.990264855D-07 Lambda=-3.49353023D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00559991 RMS(Int)= 0.00001543 Iteration 2 RMS(Cart)= 0.00001747 RMS(Int)= 0.00000858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61309 0.00048 0.00000 0.00059 0.00059 2.61367 R2 2.05805 0.00001 0.00000 0.00004 0.00004 2.05808 R3 2.65904 -0.00005 0.00000 0.00003 0.00003 2.65907 R4 2.04917 -0.00005 0.00000 -0.00068 -0.00067 2.04849 R5 2.05467 0.00001 0.00000 0.00004 0.00004 2.05471 R6 4.29120 0.00015 0.00000 0.00179 0.00179 4.29299 R7 5.82244 -0.00021 0.00000 -0.01807 -0.01808 5.80436 R8 2.61322 0.00045 0.00000 0.00046 0.00046 2.61368 R9 2.05804 0.00001 0.00000 0.00004 0.00004 2.05808 R10 2.05470 0.00001 0.00000 0.00001 0.00001 2.05471 R11 2.04920 -0.00004 0.00000 -0.00071 -0.00071 2.04849 R12 4.28959 0.00015 0.00000 0.00332 0.00333 4.29292 R13 5.82294 -0.00022 0.00000 -0.01846 -0.01846 5.80448 R14 2.61907 0.00039 0.00000 0.00018 0.00019 2.61926 R15 2.05265 0.00000 0.00000 0.00013 0.00013 2.05278 R16 2.04938 -0.00004 0.00000 -0.00060 -0.00059 2.04879 R17 2.04935 -0.00002 0.00000 -0.00057 -0.00056 2.04878 R18 2.05268 0.00000 0.00000 0.00010 0.00010 2.05278 A1 2.07145 0.00006 0.00000 -0.00030 -0.00029 2.07116 A2 2.12842 -0.00005 0.00000 0.00141 0.00139 2.12981 A3 2.05863 -0.00001 0.00000 -0.00065 -0.00064 2.05799 A4 2.10519 -0.00005 0.00000 0.00069 0.00071 2.10590 A5 2.09579 -0.00004 0.00000 -0.00090 -0.00090 2.09489 A6 1.77876 0.00027 0.00000 0.00635 0.00633 1.78509 A7 1.99798 0.00004 0.00000 0.00017 0.00016 1.99814 A8 1.48456 -0.00015 0.00000 -0.00715 -0.00715 1.47741 A9 1.82322 0.00000 0.00000 0.00028 0.00028 1.82350 A10 0.89011 0.00015 0.00000 0.00543 0.00543 0.89555 A11 2.12845 -0.00005 0.00000 0.00137 0.00135 2.12980 A12 2.05861 -0.00001 0.00000 -0.00062 -0.00062 2.05799 A13 2.07140 0.00005 0.00000 -0.00024 -0.00023 2.07117 A14 2.09553 -0.00004 0.00000 -0.00061 -0.00062 2.09491 A15 2.10533 -0.00006 0.00000 0.00054 0.00056 2.10589 A16 1.77901 0.00027 0.00000 0.00605 0.00604 1.78505 A17 1.99752 0.00005 0.00000 0.00064 0.00063 1.99815 A18 1.82359 -0.00002 0.00000 -0.00010 -0.00009 1.82349 A19 1.48532 -0.00016 0.00000 -0.00790 -0.00789 1.47743 A20 0.88951 0.00015 0.00000 0.00599 0.00600 0.89551 A21 1.90355 -0.00002 0.00000 0.00095 0.00093 1.90449 A22 1.58018 0.00012 0.00000 0.00464 0.00465 1.58483 A23 1.59744 -0.00001 0.00000 -0.00421 -0.00420 1.59324 A24 2.09603 -0.00002 0.00000 -0.00193 -0.00193 2.09410 A25 2.09265 0.00003 0.00000 0.00265 0.00266 2.09530 A26 2.01140 -0.00005 0.00000 -0.00144 -0.00144 2.00996 A27 1.90423 -0.00004 0.00000 0.00026 0.00025 1.90448 A28 1.59785 -0.00002 0.00000 -0.00457 -0.00455 1.59330 A29 1.58058 0.00012 0.00000 0.00417 0.00417 1.58475 A30 2.09239 0.00004 0.00000 0.00289 0.00289 2.09529 A31 2.09575 -0.00002 0.00000 -0.00163 -0.00163 2.09412 A32 2.01129 -0.00006 0.00000 -0.00132 -0.00132 2.00997 A33 0.77783 0.00001 0.00000 0.00252 0.00253 0.78036 A34 0.77758 0.00000 0.00000 0.00270 0.00270 0.78029 D1 2.80749 -0.00011 0.00000 -0.00467 -0.00468 2.80281 D2 0.11885 0.00002 0.00000 -0.00464 -0.00464 0.11421 D3 -1.88230 -0.00015 0.00000 -0.00920 -0.00920 -1.89151 D4 -0.57592 -0.00013 0.00000 -0.00255 -0.00256 -0.57848 D5 3.01863 0.00001 0.00000 -0.00251 -0.00253 3.01610 D6 1.01747 -0.00016 0.00000 -0.00708 -0.00709 1.01039 D7 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00002 D8 -2.90130 0.00000 0.00000 -0.00234 -0.00233 -2.90364 D9 2.90140 -0.00001 0.00000 0.00221 0.00220 2.90360 D10 0.00017 0.00000 0.00000 -0.00019 -0.00019 -0.00002 D11 1.86302 0.00023 0.00000 0.00623 0.00622 1.86924 D12 -1.70770 0.00008 0.00000 0.00593 0.00591 -1.70178 D13 -0.86960 0.00009 0.00000 0.00638 0.00639 -0.86321 D14 -3.00346 0.00007 0.00000 0.00633 0.00633 -2.99714 D15 1.26786 0.00012 0.00000 0.00771 0.00772 1.27558 D16 1.22969 0.00002 0.00000 0.00585 0.00585 1.23555 D17 -0.90417 -0.00001 0.00000 0.00579 0.00579 -0.89838 D18 -2.91604 0.00004 0.00000 0.00717 0.00719 -2.90885 D19 -3.06335 0.00002 0.00000 0.00429 0.00429 -3.05906 D20 1.08597 0.00000 0.00000 0.00423 0.00423 1.09020 D21 -0.92589 0.00004 0.00000 0.00561 0.00562 -0.92027 D22 -2.83584 0.00004 0.00000 0.00863 0.00861 -2.82723 D23 -3.01913 0.00000 0.00000 0.00299 0.00300 -3.01613 D24 0.57702 0.00012 0.00000 0.00140 0.00141 0.57843 D25 -1.01746 0.00016 0.00000 0.00701 0.00702 -1.01044 D26 -0.11960 -0.00001 0.00000 0.00536 0.00536 -0.11424 D27 -2.80663 0.00010 0.00000 0.00376 0.00377 -2.80286 D28 1.88208 0.00015 0.00000 0.00937 0.00938 1.89145 D29 -1.86424 -0.00023 0.00000 -0.00484 -0.00483 -1.86907 D30 1.70797 -0.00010 0.00000 -0.00604 -0.00604 1.70193 D31 0.86901 -0.00009 0.00000 -0.00547 -0.00548 0.86353 D32 -1.26851 -0.00012 0.00000 -0.00672 -0.00674 -1.27525 D33 3.00289 -0.00007 0.00000 -0.00544 -0.00544 2.99745 D34 3.06274 -0.00002 0.00000 -0.00336 -0.00336 3.05938 D35 0.92522 -0.00005 0.00000 -0.00461 -0.00462 0.92060 D36 -1.08656 0.00000 0.00000 -0.00333 -0.00333 -1.08988 D37 -1.23058 0.00000 0.00000 -0.00463 -0.00463 -1.23521 D38 2.91509 -0.00004 0.00000 -0.00589 -0.00590 2.90919 D39 0.90331 0.00002 0.00000 -0.00460 -0.00460 0.89871 D40 2.83442 -0.00003 0.00000 -0.00676 -0.00675 2.82767 D41 0.00031 0.00000 0.00000 -0.00049 -0.00049 -0.00018 D42 1.80531 -0.00002 0.00000 -0.00462 -0.00461 1.80070 D43 -1.78469 -0.00011 0.00000 -0.00510 -0.00509 -1.78978 D44 1.78449 0.00012 0.00000 0.00503 0.00502 1.78951 D45 -2.69370 0.00010 0.00000 0.00090 0.00090 -2.69280 D46 -0.00051 0.00001 0.00000 0.00042 0.00042 -0.00009 D47 -1.80384 0.00002 0.00000 0.00285 0.00284 -1.80100 D48 0.00116 -0.00001 0.00000 -0.00128 -0.00128 -0.00012 D49 2.69435 -0.00010 0.00000 -0.00176 -0.00176 2.69259 D50 2.08586 -0.00001 0.00000 0.00264 0.00263 2.08849 D51 -1.48176 -0.00010 0.00000 0.00038 0.00036 -1.48139 D52 -2.08735 0.00003 0.00000 -0.00101 -0.00100 -2.08835 D53 1.48190 0.00011 0.00000 -0.00041 -0.00040 1.48150 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.021318 0.001800 NO RMS Displacement 0.005592 0.001200 NO Predicted change in Energy=-1.735949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322631 0.703661 -0.290317 2 6 0 -0.446778 1.437111 0.489354 3 1 0 -1.870304 1.213568 -1.081625 4 1 0 -0.126497 1.068319 1.457085 5 1 0 -0.393778 2.517477 0.378741 6 6 0 -1.322733 -0.703458 -0.290345 7 6 0 -0.446964 -1.437051 0.489288 8 1 0 -1.870492 -1.213260 -1.081660 9 1 0 -0.394121 -2.517424 0.378672 10 1 0 -0.126589 -1.068297 1.457001 11 6 0 1.576674 0.692904 -0.226645 12 6 0 1.576509 -0.693146 -0.226846 13 1 0 2.075683 1.235598 0.571159 14 1 0 1.473703 1.235990 -1.159320 15 1 0 1.473297 -1.235919 -1.159674 16 1 0 2.075459 -1.236207 0.570744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383096 0.000000 3 H 1.089091 2.131754 0.000000 4 H 2.148750 1.084016 3.083344 0.000000 5 H 2.144839 1.087306 2.452138 1.826013 0.000000 6 C 1.407119 2.440750 2.144982 2.761102 3.418341 7 C 2.440743 2.874162 3.394031 2.704850 3.956431 8 H 2.144986 3.394041 2.426828 3.833060 4.269878 9 H 3.418343 3.956434 4.269882 3.753952 5.034901 10 H 2.761064 2.704798 3.833024 2.136616 3.753906 11 C 2.900024 2.271751 3.589392 2.424185 2.752860 12 C 3.218713 3.024009 4.030723 2.972981 3.815347 13 H 3.545933 2.531820 4.278200 2.379589 2.788992 14 H 2.976244 2.539059 3.344985 3.071535 2.737759 15 H 3.512117 3.681177 4.145569 3.836180 4.465498 16 H 4.006437 3.676266 4.929581 3.308331 4.497126 6 7 8 9 10 6 C 0.000000 7 C 1.383097 0.000000 8 H 1.089091 2.131758 0.000000 9 H 2.144849 1.087306 2.452159 0.000000 10 H 2.148741 1.084015 3.083344 1.826017 0.000000 11 C 3.218764 3.023968 4.030814 3.815318 2.972809 12 C 2.899956 2.271715 3.589296 2.752822 2.424175 13 H 4.006415 3.676072 4.929607 4.496906 3.307968 14 H 3.512354 3.681307 4.145902 4.465681 3.836119 15 H 2.976076 2.539081 3.344775 2.737885 3.071599 16 H 3.545843 2.531717 4.278025 2.788769 2.379634 11 12 13 14 15 11 C 0.000000 12 C 1.386050 0.000000 13 H 1.086287 2.146169 0.000000 14 H 1.084171 2.145144 1.832194 0.000000 15 H 2.145131 1.084169 3.076857 2.471909 0.000000 16 H 2.146180 1.086286 2.471805 3.076847 1.832197 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 1.322841 -0.703533 -0.289712 2 6 0 0.446700 -1.437096 0.489528 3 1 0 1.870915 -1.213354 -1.080798 4 1 0 0.125950 -1.068379 1.457133 5 1 0 0.393844 -2.517462 0.378839 6 6 0 1.322820 0.703586 -0.289672 7 6 0 0.446636 1.437066 0.489602 8 1 0 1.870893 1.213475 -1.080714 9 1 0 0.393749 2.517440 0.379014 10 1 0 0.125856 1.068237 1.457152 11 6 0 -1.576493 -0.693031 -0.227348 12 6 0 -1.576449 0.693019 -0.227482 13 1 0 -2.075816 -1.235807 0.570205 14 1 0 -1.473054 -1.236063 -1.160002 15 1 0 -1.472863 1.235846 -1.160237 16 1 0 -2.075806 1.235998 0.569910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3410147 3.4585776 2.2556752 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9910734250 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= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS QST3 OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000800 0.000174 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.543896554 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0103 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 -0.000018246 -0.000002984 -0.000002079 2 6 0.000059211 -0.000017771 -0.000003997 3 1 -0.000002283 0.000000288 0.000001840 4 1 -0.000025547 0.000007540 0.000021087 5 1 -0.000002359 -0.000000017 -0.000001889 6 6 -0.000018540 0.000002685 -0.000000308 7 6 0.000059198 0.000019760 -0.000005921 8 1 -0.000002349 -0.000000267 0.000001874 9 1 -0.000002776 -0.000000060 -0.000002377 10 1 -0.000025688 -0.000009117 0.000022650 11 6 -0.000041526 0.000021205 0.000004790 12 6 -0.000043785 -0.000019899 0.000005532 13 1 0.000006862 -0.000000481 -0.000005663 14 1 0.000024385 -0.000000535 -0.000014709 15 1 0.000027250 -0.000001338 -0.000015847 16 1 0.000006192 0.000000990 -0.000004983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059211 RMS 0.000019043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016213 RMS 0.000005527 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02872 0.00134 0.00560 0.00634 0.01204 Eigenvalues --- 0.01328 0.01519 0.01752 0.01782 0.01952 Eigenvalues --- 0.02105 0.02191 0.02314 0.02455 0.02868 Eigenvalues --- 0.03122 0.04108 0.04461 0.04468 0.04745 Eigenvalues --- 0.05410 0.05947 0.05978 0.07131 0.09916 Eigenvalues --- 0.12291 0.12468 0.15739 0.28586 0.29149 Eigenvalues --- 0.34940 0.35383 0.35651 0.35988 0.36032 Eigenvalues --- 0.36083 0.36290 0.36554 0.36852 0.44890 Eigenvalues --- 0.45294 0.500091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 D49 D45 D4 1 0.54734 0.54730 0.17191 -0.17188 0.15742 D24 D1 D27 A10 A20 1 -0.15701 0.13679 -0.13651 0.13377 0.13351 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02621 -0.07722 -0.00004 -0.02872 2 R2 0.00000 0.00077 0.00000 0.00134 3 R3 -0.03112 0.08346 0.00000 0.00560 4 R4 0.01104 -0.00364 -0.00001 0.00634 5 R5 0.00238 -0.00046 0.00003 0.01204 6 R6 -0.39751 0.54734 0.00000 0.01328 7 R7 0.17399 0.08495 0.00000 0.01519 8 R8 0.02807 -0.07733 0.00000 0.01752 9 R9 0.00000 0.00077 -0.00001 0.01782 10 R10 0.00238 -0.00047 0.00000 0.01952 11 R11 0.01216 -0.00354 -0.00001 0.02105 12 R12 -0.36714 0.54730 0.00000 0.02191 13 R13 0.20644 0.08573 0.00000 0.02314 14 R14 0.04623 -0.10514 0.00000 0.02455 15 R15 -0.00145 0.00008 0.00000 0.02868 16 R16 0.00687 -0.00070 0.00000 0.03122 17 R17 0.00733 -0.00061 0.00000 0.04108 18 R18 -0.00145 0.00008 0.00000 0.04461 19 A1 -0.01298 -0.00535 -0.00001 0.04468 20 A2 0.01276 0.03419 0.00000 0.04745 21 A3 -0.00142 -0.02389 0.00000 0.05410 22 A4 0.00675 0.03081 0.00000 0.05947 23 A5 -0.03654 0.01418 0.00000 0.05978 24 A6 -0.04545 -0.02486 0.00000 0.07131 25 A7 -0.01806 0.01550 0.00001 0.09916 26 A8 0.19146 -0.11264 0.00000 0.12291 27 A9 -0.01817 -0.00407 0.00000 0.12468 28 A10 -0.16552 0.13377 0.00000 0.15739 29 A11 0.01479 0.03422 0.00000 0.28586 30 A12 -0.00274 -0.02390 0.00000 0.29149 31 A13 -0.01344 -0.00540 -0.00001 0.34940 32 A14 -0.03781 0.01421 0.00000 0.35383 33 A15 0.01813 0.03083 -0.00001 0.35651 34 A16 -0.05508 -0.02485 0.00000 0.35988 35 A17 -0.02818 0.01535 0.00000 0.36032 36 A18 -0.00722 -0.00420 0.00000 0.36083 37 A19 0.19121 -0.11229 0.00000 0.36290 38 A20 -0.15977 0.13351 0.00000 0.36554 39 A21 0.03379 -0.01239 0.00000 0.36852 40 A22 -0.02234 -0.06371 0.00001 0.44890 41 A23 0.10731 -0.08436 0.00000 0.45294 42 A24 -0.02325 0.03156 0.00001 0.50009 43 A25 -0.03164 0.03037 0.000001000.00000 44 A26 0.00487 0.00553 0.000001000.00000 45 A27 0.03103 -0.01234 0.000001000.00000 46 A28 0.11478 -0.08426 0.000001000.00000 47 A29 -0.02568 -0.06346 0.000001000.00000 48 A30 -0.03292 0.03050 0.000001000.00000 49 A31 -0.02417 0.03131 0.000001000.00000 50 A32 0.00672 0.00548 0.000001000.00000 51 A33 -0.08108 0.10543 0.000001000.00000 52 A34 -0.08299 0.10542 0.000001000.00000 53 D1 -0.19982 0.13679 0.000001000.00000 54 D2 -0.07364 -0.02074 0.000001000.00000 55 D3 0.00142 -0.00445 0.000001000.00000 56 D4 -0.20812 0.15742 0.000001000.00000 57 D5 -0.08194 -0.00011 0.000001000.00000 58 D6 -0.00687 0.01617 0.000001000.00000 59 D7 0.00163 0.00003 0.000001000.00000 60 D8 0.01031 -0.02268 0.000001000.00000 61 D9 -0.00814 0.02286 0.000001000.00000 62 D10 0.00054 0.00015 0.000001000.00000 63 D11 0.10182 -0.09752 0.000001000.00000 64 D12 -0.02280 0.05121 0.000001000.00000 65 D13 0.00777 0.01817 0.000001000.00000 66 D14 0.03438 0.01355 0.000001000.00000 67 D15 0.02741 0.01221 0.000001000.00000 68 D16 0.05161 0.02702 0.000001000.00000 69 D17 0.07822 0.02240 0.000001000.00000 70 D18 0.07125 0.02106 0.000001000.00000 71 D19 0.07887 0.01584 0.000001000.00000 72 D20 0.10548 0.01122 0.000001000.00000 73 D21 0.09851 0.00988 0.000001000.00000 74 D22 0.13266 -0.00669 0.000001000.00000 75 D23 0.07934 0.00022 0.000001000.00000 76 D24 0.20812 -0.15701 0.000001000.00000 77 D25 0.01033 -0.01620 0.000001000.00000 78 D26 0.07203 0.02072 0.000001000.00000 79 D27 0.20081 -0.13651 0.000001000.00000 80 D28 0.00302 0.00430 0.000001000.00000 81 D29 -0.09117 0.09715 0.000001000.00000 82 D30 0.03412 -0.05134 0.000001000.00000 83 D31 0.00127 -0.01815 0.000001000.00000 84 D32 -0.01948 -0.01239 0.000001000.00000 85 D33 -0.02838 -0.01368 0.000001000.00000 86 D34 -0.07087 -0.01583 0.000001000.00000 87 D35 -0.09162 -0.01007 0.000001000.00000 88 D36 -0.10052 -0.01136 0.000001000.00000 89 D37 -0.05399 -0.02709 0.000001000.00000 90 D38 -0.07474 -0.02133 0.000001000.00000 91 D39 -0.08364 -0.02262 0.000001000.00000 92 D40 -0.13694 0.00624 0.000001000.00000 93 D41 -0.00643 0.00001 0.000001000.00000 94 D42 0.14245 -0.09912 0.000001000.00000 95 D43 0.01667 0.07255 0.000001000.00000 96 D44 -0.02305 -0.07275 0.000001000.00000 97 D45 0.12583 -0.17188 0.000001000.00000 98 D46 0.00004 -0.00021 0.000001000.00000 99 D47 -0.14843 0.09937 0.000001000.00000 100 D48 0.00045 0.00024 0.000001000.00000 101 D49 -0.12533 0.17191 0.000001000.00000 102 D50 0.14361 -0.06551 0.000001000.00000 103 D51 0.01762 0.10475 0.000001000.00000 104 D52 -0.14609 0.06520 0.000001000.00000 105 D53 -0.01907 -0.10458 0.000001000.00000 RFO step: Lambda0=6.211016602D-08 Lambda=-9.76990165D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026624 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61367 0.00001 0.00000 -0.00009 -0.00009 2.61358 R2 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R3 2.65907 0.00000 0.00000 0.00012 0.00012 2.65919 R4 2.04849 0.00000 0.00000 0.00003 0.00003 2.04853 R5 2.05471 0.00000 0.00000 0.00000 0.00000 2.05472 R6 4.29299 -0.00002 0.00000 0.00104 0.00104 4.29403 R7 5.80436 0.00001 0.00000 0.00164 0.00164 5.80600 R8 2.61368 0.00001 0.00000 -0.00009 -0.00009 2.61358 R9 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R10 2.05471 0.00000 0.00000 0.00000 0.00000 2.05472 R11 2.04849 0.00000 0.00000 0.00004 0.00004 2.04853 R12 4.29292 -0.00002 0.00000 0.00110 0.00110 4.29402 R13 5.80448 0.00001 0.00000 0.00156 0.00156 5.80604 R14 2.61926 0.00001 0.00000 -0.00016 -0.00016 2.61909 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04879 0.00000 0.00000 0.00005 0.00005 2.04883 R17 2.04878 0.00000 0.00000 0.00005 0.00005 2.04883 R18 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 A1 2.07116 0.00000 0.00000 -0.00002 -0.00002 2.07114 A2 2.12981 0.00000 0.00000 0.00006 0.00006 2.12987 A3 2.05799 0.00000 0.00000 -0.00007 -0.00007 2.05792 A4 2.10590 0.00000 0.00000 0.00005 0.00005 2.10595 A5 2.09489 0.00000 0.00000 -0.00008 -0.00008 2.09482 A6 1.78509 0.00000 0.00000 -0.00006 -0.00006 1.78502 A7 1.99814 0.00000 0.00000 0.00001 0.00001 1.99815 A8 1.47741 0.00001 0.00000 0.00022 0.00022 1.47763 A9 1.82350 0.00000 0.00000 -0.00009 -0.00009 1.82341 A10 0.89555 -0.00001 0.00000 0.00005 0.00005 0.89560 A11 2.12980 0.00000 0.00000 0.00007 0.00007 2.12987 A12 2.05799 0.00000 0.00000 -0.00007 -0.00007 2.05792 A13 2.07117 0.00000 0.00000 -0.00003 -0.00003 2.07114 A14 2.09491 0.00000 0.00000 -0.00009 -0.00009 2.09482 A15 2.10589 0.00000 0.00000 0.00006 0.00006 2.10595 A16 1.78505 0.00000 0.00000 -0.00003 -0.00003 1.78502 A17 1.99815 0.00000 0.00000 0.00000 0.00000 1.99815 A18 1.82349 0.00000 0.00000 -0.00009 -0.00009 1.82341 A19 1.47743 0.00001 0.00000 0.00021 0.00021 1.47764 A20 0.89551 -0.00001 0.00000 0.00008 0.00008 0.89559 A21 1.90449 0.00000 0.00000 -0.00003 -0.00003 1.90445 A22 1.58483 0.00000 0.00000 -0.00044 -0.00044 1.58438 A23 1.59324 0.00001 0.00000 0.00037 0.00037 1.59361 A24 2.09410 0.00000 0.00000 0.00002 0.00002 2.09413 A25 2.09530 0.00000 0.00000 0.00004 0.00004 2.09535 A26 2.00996 0.00000 0.00000 -0.00002 -0.00002 2.00993 A27 1.90448 0.00000 0.00000 -0.00002 -0.00002 1.90445 A28 1.59330 0.00001 0.00000 0.00033 0.00033 1.59362 A29 1.58475 0.00000 0.00000 -0.00038 -0.00038 1.58437 A30 2.09529 0.00000 0.00000 0.00006 0.00006 2.09534 A31 2.09412 0.00000 0.00000 0.00001 0.00001 2.09413 A32 2.00997 0.00000 0.00000 -0.00003 -0.00003 2.00993 A33 0.78036 -0.00001 0.00000 -0.00009 -0.00009 0.78027 A34 0.78029 -0.00001 0.00000 -0.00004 -0.00004 0.78025 D1 2.80281 -0.00001 0.00000 -0.00003 -0.00003 2.80278 D2 0.11421 0.00000 0.00000 0.00000 0.00000 0.11421 D3 -1.89151 0.00000 0.00000 0.00020 0.00020 -1.89130 D4 -0.57848 -0.00001 0.00000 -0.00018 -0.00018 -0.57866 D5 3.01610 0.00000 0.00000 -0.00014 -0.00014 3.01596 D6 1.01039 0.00000 0.00000 0.00006 0.00006 1.01045 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.90364 0.00000 0.00000 0.00016 0.00016 -2.90348 D9 2.90360 0.00000 0.00000 -0.00012 -0.00012 2.90348 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 1.86924 0.00001 0.00000 0.00011 0.00011 1.86935 D12 -1.70178 0.00000 0.00000 0.00005 0.00005 -1.70173 D13 -0.86321 0.00000 0.00000 -0.00010 -0.00010 -0.86331 D14 -2.99714 0.00000 0.00000 0.00006 0.00006 -2.99707 D15 1.27558 0.00000 0.00000 0.00009 0.00009 1.27567 D16 1.23555 0.00000 0.00000 -0.00001 -0.00001 1.23554 D17 -0.89838 0.00000 0.00000 0.00016 0.00016 -0.89823 D18 -2.90885 0.00000 0.00000 0.00018 0.00018 -2.90867 D19 -3.05906 0.00000 0.00000 0.00005 0.00005 -3.05900 D20 1.09020 0.00000 0.00000 0.00022 0.00022 1.09042 D21 -0.92027 0.00000 0.00000 0.00025 0.00025 -0.92002 D22 -2.82723 0.00000 0.00000 0.00026 0.00026 -2.82697 D23 -3.01613 0.00000 0.00000 0.00017 0.00017 -3.01596 D24 0.57843 0.00001 0.00000 0.00023 0.00023 0.57866 D25 -1.01044 0.00000 0.00000 -0.00001 -0.00001 -1.01045 D26 -0.11424 0.00000 0.00000 0.00002 0.00002 -0.11422 D27 -2.80286 0.00001 0.00000 0.00008 0.00008 -2.80278 D28 1.89145 0.00000 0.00000 -0.00016 -0.00016 1.89129 D29 -1.86907 -0.00001 0.00000 -0.00026 -0.00026 -1.86933 D30 1.70193 0.00000 0.00000 -0.00018 -0.00018 1.70176 D31 0.86353 0.00000 0.00000 -0.00017 -0.00017 0.86336 D32 -1.27525 0.00000 0.00000 -0.00037 -0.00037 -1.27562 D33 2.99745 0.00000 0.00000 -0.00033 -0.00033 2.99712 D34 3.05938 0.00000 0.00000 -0.00033 -0.00033 3.05906 D35 0.92060 0.00000 0.00000 -0.00052 -0.00052 0.92007 D36 -1.08988 0.00000 0.00000 -0.00049 -0.00049 -1.09037 D37 -1.23521 0.00000 0.00000 -0.00027 -0.00027 -1.23548 D38 2.90919 0.00000 0.00000 -0.00047 -0.00047 2.90872 D39 0.89871 0.00000 0.00000 -0.00043 -0.00043 0.89828 D40 2.82767 0.00000 0.00000 -0.00064 -0.00064 2.82703 D41 -0.00018 0.00000 0.00000 0.00015 0.00015 -0.00003 D42 1.80070 0.00001 0.00000 0.00057 0.00057 1.80127 D43 -1.78978 0.00000 0.00000 0.00064 0.00064 -1.78914 D44 1.78951 0.00000 0.00000 -0.00041 -0.00041 1.78909 D45 -2.69280 0.00001 0.00000 0.00001 0.00001 -2.69279 D46 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00002 D47 -1.80100 -0.00001 0.00000 -0.00031 -0.00031 -1.80131 D48 -0.00012 0.00000 0.00000 0.00011 0.00011 -0.00001 D49 2.69259 -0.00001 0.00000 0.00018 0.00018 2.69276 D50 2.08849 0.00001 0.00000 0.00028 0.00028 2.08877 D51 -1.48139 0.00000 0.00000 0.00039 0.00039 -1.48100 D52 -2.08835 -0.00001 0.00000 -0.00040 -0.00040 -2.08876 D53 1.48150 0.00000 0.00000 -0.00048 -0.00048 1.48102 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001364 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-1.779440D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 1.3398 1.5011 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 1.0897 1.0899 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4071 1.4714 1.3325 -DE/DX = 0.0 ! ! R4 R(2,4) 1.084 1.0872 1.1 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0873 1.0858 1.1 -DE/DX = 0.0 ! ! R6 R(2,11) 2.2718 3.4594 1.5525 -DE/DX = 0.0 ! ! R7 R(4,14) 3.0715 2.1679 2.8507 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3831 1.3398 1.5011 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0891 1.0897 1.0899 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0873 1.0858 1.1 -DE/DX = 0.0 ! ! R11 R(7,10) 1.084 1.0872 1.1 -DE/DX = 0.0 ! ! R12 R(7,12) 2.2717 3.3443 1.5525 -DE/DX = 0.0 ! ! R13 R(10,15) 3.0716 2.0255 2.8502 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3861 1.3259 1.5617 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0863 1.0983 1.0951 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0842 1.0983 1.0951 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0842 1.0983 1.0951 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0863 1.0983 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6688 117.8715 115.7784 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.0293 127.2785 124.99 -DE/DX = 0.0 ! ! A3 A(3,1,6) 117.9139 114.85 119.2316 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.6593 122.5129 108.2044 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.0285 121.1749 108.1998 -DE/DX = 0.0 ! ! A6 A(1,2,11) 102.2778 122.7673 116.2846 -DE/DX = 0.0 ! ! A7 A(4,2,5) 114.4849 116.3123 104.434 -DE/DX = 0.0 ! ! A8 A(4,2,11) 84.6495 19.0447 109.5271 -DE/DX = 0.0 ! ! A9 A(5,2,11) 104.4788 112.5664 109.5254 -DE/DX = 0.0 ! ! A10 A(2,4,14) 51.3111 126.4957 41.8152 -DE/DX = 0.0 ! ! A11 A(1,6,7) 122.0286 127.2785 124.9899 -DE/DX = 0.0 ! ! A12 A(1,6,8) 117.9143 114.85 119.2317 -DE/DX = 0.0 ! ! A13 A(7,6,8) 118.6692 117.8715 115.7784 -DE/DX = 0.0 ! ! A14 A(6,7,9) 120.0294 121.1749 108.2024 -DE/DX = 0.0 ! ! A15 A(6,7,10) 120.6584 122.5129 108.2016 -DE/DX = 0.0 ! ! A16 A(6,7,12) 102.2759 126.4536 116.2847 -DE/DX = 0.0 ! ! A17 A(9,7,10) 114.4854 116.3123 104.4338 -DE/DX = 0.0 ! ! A18 A(9,7,12) 104.4785 109.0716 109.5301 -DE/DX = 0.0 ! ! A19 A(10,7,12) 84.6507 19.1695 109.5227 -DE/DX = 0.0 ! ! A20 A(7,10,15) 51.309 124.3142 41.8454 -DE/DX = 0.0 ! ! A21 A(2,11,12) 109.119 104.3481 118.7254 -DE/DX = 0.0 ! ! A22 A(2,11,13) 90.8038 108.8331 108.0314 -DE/DX = 0.0 ! ! A23 A(2,11,14) 91.2859 53.7957 108.0343 -DE/DX = 0.0 ! ! A24 A(12,11,13) 119.9833 122.7159 108.0843 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.052 122.718 108.0913 -DE/DX = 0.0 ! ! A26 A(13,11,14) 115.1622 114.5661 105.0589 -DE/DX = 0.0 ! ! A27 A(7,12,11) 109.1186 105.7023 118.7254 -DE/DX = 0.0 ! ! A28 A(7,12,15) 91.2891 51.003 108.0326 -DE/DX = 0.0 ! ! A29 A(7,12,16) 90.7997 109.6766 108.0333 -DE/DX = 0.0 ! ! A30 A(11,12,15) 120.051 122.7159 108.0867 -DE/DX = 0.0 ! ! A31 A(11,12,16) 119.9844 122.718 108.0887 -DE/DX = 0.0 ! ! A32 A(15,12,16) 115.1627 114.5661 105.0588 -DE/DX = 0.0 ! ! A33 A(4,14,11) 44.7115 91.6021 43.0342 -DE/DX = 0.0 ! ! A34 A(10,15,12) 44.7073 92.428 43.062 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 160.5893 179.9999 56.2756 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 6.5437 -0.0001 -56.3273 -DE/DX = 0.0 ! ! D3 D(3,1,2,11) -108.3753 -157.3424 179.9771 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -33.1445 -0.0001 -123.7353 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 172.8099 180.0 123.6619 -DE/DX = 0.0 ! ! D6 D(6,1,2,11) 57.8909 22.6577 -0.0337 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.001 -0.0012 0.0074 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -166.3662 179.9988 -179.9876 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 166.3641 179.9989 179.9961 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.0011 -0.0012 0.0012 -DE/DX = 0.0 ! ! D11 D(1,2,4,14) 107.0998 104.1181 157.8239 -DE/DX = 0.0 ! ! D12 D(5,2,4,14) -97.5048 -75.8819 -87.0791 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -49.4581 -21.4268 -0.0061 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -171.7233 -154.0112 -123.419 -DE/DX = 0.0 ! ! D15 D(1,2,11,14) 73.0852 98.8492 123.4189 -DE/DX = 0.0 ! ! D16 D(4,2,11,12) 70.7916 73.9867 123.0089 -DE/DX = 0.0 ! ! D17 D(4,2,11,13) -51.4735 -58.5977 -0.404 -DE/DX = 0.0 ! ! D18 D(4,2,11,14) -166.6651 -165.7374 -113.5661 -DE/DX = 0.0 ! ! D19 D(5,2,11,12) -175.2711 179.4846 -123.0136 -DE/DX = 0.0 ! ! D20 D(5,2,11,13) 62.4638 46.9001 113.5735 -DE/DX = 0.0 ! ! D21 D(5,2,11,14) -52.7277 -60.2395 0.4114 -DE/DX = 0.0 ! ! D22 D(2,4,14,11) -161.9885 -172.5988 -79.4901 -DE/DX = 0.0 ! ! D23 D(1,6,7,9) -172.8116 179.9999 -123.6469 -DE/DX = 0.0 ! ! D24 D(1,6,7,10) 33.1415 -0.0002 123.7505 -DE/DX = 0.0 ! ! D25 D(1,6,7,12) -57.8941 -22.8189 0.0571 -DE/DX = 0.0 ! ! D26 D(8,6,7,9) -6.5453 0.0 56.3482 -DE/DX = 0.0 ! ! D27 D(8,6,7,10) -160.5922 179.9999 -56.2543 -DE/DX = 0.0 ! ! D28 D(8,6,7,12) 108.3722 157.1811 -179.9478 -DE/DX = 0.0 ! ! D29 D(6,7,10,15) -107.0898 -112.6893 -157.8272 -DE/DX = 0.0 ! ! D30 D(9,7,10,15) 97.5136 67.3106 87.0742 -DE/DX = 0.0 ! ! D31 D(6,7,12,11) 49.4768 15.6728 -0.091 -DE/DX = 0.0 ! ! D32 D(6,7,12,15) -73.0666 -103.9812 -123.5083 -DE/DX = 0.0 ! ! D33 D(6,7,12,16) 171.7413 149.8439 123.3296 -DE/DX = 0.0 ! ! D34 D(9,7,12,11) 175.2897 175.1191 122.9239 -DE/DX = 0.0 ! ! D35 D(9,7,12,15) 52.7462 55.4652 -0.4934 -DE/DX = 0.0 ! ! D36 D(9,7,12,16) -62.4458 -50.7098 -113.6555 -DE/DX = 0.0 ! ! D37 D(10,7,12,11) -70.7722 -69.1709 -123.0986 -DE/DX = 0.0 ! ! D38 D(10,7,12,15) 166.6844 171.1752 113.484 -DE/DX = 0.0 ! ! D39 D(10,7,12,16) 51.4923 65.0002 0.322 -DE/DX = 0.0 ! ! D40 D(7,10,15,12) 162.0137 175.5074 79.4133 -DE/DX = 0.0 ! ! D41 D(2,11,12,7) -0.0102 2.5291 0.0674 -DE/DX = 0.0 ! ! D42 D(2,11,12,15) 103.1724 55.9213 123.458 -DE/DX = 0.0 ! ! D43 D(2,11,12,16) -102.5469 -124.0782 -123.3258 -DE/DX = 0.0 ! ! D44 D(13,11,12,7) 102.5313 126.6089 123.4541 -DE/DX = 0.0 ! ! D45 D(13,11,12,15) -154.2861 -179.9988 -113.1552 -DE/DX = 0.0 ! ! D46 D(13,11,12,16) -0.0053 0.0016 0.0609 -DE/DX = 0.0 ! ! D47 D(14,11,12,7) -103.1896 -53.3925 -123.3295 -DE/DX = 0.0 ! ! D48 D(14,11,12,15) -0.007 -0.0002 0.0612 -DE/DX = 0.0 ! ! D49 D(14,11,12,16) 154.2738 -179.9998 113.2773 -DE/DX = 0.0 ! ! D50 D(12,11,14,4) 119.6617 86.2707 158.889 -DE/DX = 0.0 ! ! D51 D(13,11,14,4) -84.8777 -93.7306 -85.8927 -DE/DX = 0.0 ! ! D52 D(11,12,15,10) -119.6538 -85.452 -158.8953 -DE/DX = 0.0 ! ! D53 D(16,12,15,10) 84.8838 94.5476 85.8835 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322631 0.703661 -0.290317 2 6 0 -0.446778 1.437111 0.489354 3 1 0 -1.870304 1.213568 -1.081625 4 1 0 -0.126497 1.068319 1.457085 5 1 0 -0.393778 2.517477 0.378741 6 6 0 -1.322733 -0.703458 -0.290345 7 6 0 -0.446964 -1.437051 0.489288 8 1 0 -1.870492 -1.213260 -1.081660 9 1 0 -0.394121 -2.517424 0.378672 10 1 0 -0.126589 -1.068297 1.457001 11 6 0 1.576674 0.692904 -0.226645 12 6 0 1.576509 -0.693146 -0.226846 13 1 0 2.075683 1.235598 0.571159 14 1 0 1.473703 1.235990 -1.159320 15 1 0 1.473297 -1.235919 -1.159674 16 1 0 2.075459 -1.236207 0.570744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383096 0.000000 3 H 1.089091 2.131754 0.000000 4 H 2.148750 1.084016 3.083344 0.000000 5 H 2.144839 1.087306 2.452138 1.826013 0.000000 6 C 1.407119 2.440750 2.144982 2.761102 3.418341 7 C 2.440743 2.874162 3.394031 2.704850 3.956431 8 H 2.144986 3.394041 2.426828 3.833060 4.269878 9 H 3.418343 3.956434 4.269882 3.753952 5.034901 10 H 2.761064 2.704798 3.833024 2.136616 3.753906 11 C 2.900024 2.271751 3.589392 2.424185 2.752860 12 C 3.218713 3.024009 4.030723 2.972981 3.815347 13 H 3.545933 2.531820 4.278200 2.379589 2.788992 14 H 2.976244 2.539059 3.344985 3.071535 2.737759 15 H 3.512117 3.681177 4.145569 3.836180 4.465498 16 H 4.006437 3.676266 4.929581 3.308331 4.497126 6 7 8 9 10 6 C 0.000000 7 C 1.383097 0.000000 8 H 1.089091 2.131758 0.000000 9 H 2.144849 1.087306 2.452159 0.000000 10 H 2.148741 1.084015 3.083344 1.826017 0.000000 11 C 3.218764 3.023968 4.030814 3.815318 2.972809 12 C 2.899956 2.271715 3.589296 2.752822 2.424175 13 H 4.006415 3.676072 4.929607 4.496906 3.307968 14 H 3.512354 3.681307 4.145902 4.465681 3.836119 15 H 2.976076 2.539081 3.344775 2.737885 3.071599 16 H 3.545843 2.531717 4.278025 2.788769 2.379634 11 12 13 14 15 11 C 0.000000 12 C 1.386050 0.000000 13 H 1.086287 2.146169 0.000000 14 H 1.084171 2.145144 1.832194 0.000000 15 H 2.145131 1.084169 3.076857 2.471909 0.000000 16 H 2.146180 1.086286 2.471805 3.076847 1.832197 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 1.322841 -0.703533 -0.289712 2 6 0 0.446700 -1.437096 0.489528 3 1 0 1.870915 -1.213354 -1.080798 4 1 0 0.125950 -1.068379 1.457133 5 1 0 0.393844 -2.517462 0.378839 6 6 0 1.322820 0.703586 -0.289672 7 6 0 0.446636 1.437066 0.489602 8 1 0 1.870893 1.213475 -1.080714 9 1 0 0.393749 2.517440 0.379014 10 1 0 0.125856 1.068237 1.457152 11 6 0 -1.576493 -0.693031 -0.227348 12 6 0 -1.576449 0.693019 -0.227482 13 1 0 -2.075816 -1.235807 0.570205 14 1 0 -1.473054 -1.236063 -1.160002 15 1 0 -1.472863 1.235846 -1.160237 16 1 0 -2.075806 1.235998 0.569910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3410147 3.4585776 2.2556752 ********************************************************************** 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) (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 -- -10.18530 -10.18529 -10.18099 -10.18040 -10.17569 Alpha occ. eigenvalues -- -10.17519 -0.80028 -0.73934 -0.71079 -0.61715 Alpha occ. eigenvalues -- -0.57584 -0.51483 -0.48498 -0.45844 -0.42155 Alpha occ. eigenvalues -- -0.40126 -0.39987 -0.36128 -0.35003 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22108 -0.21894 Alpha virt. eigenvalues -- -0.00857 0.01958 0.09611 0.10980 0.12515 Alpha virt. eigenvalues -- 0.14389 0.14672 0.15219 0.17258 0.20355 Alpha virt. eigenvalues -- 0.20552 0.23972 0.25000 0.29346 0.32424 Alpha virt. eigenvalues -- 0.36493 0.43182 0.46601 0.50501 0.52394 Alpha virt. eigenvalues -- 0.55565 0.57714 0.58421 0.61578 0.62710 Alpha virt. eigenvalues -- 0.64308 0.65784 0.67251 0.67548 0.73030 Alpha virt. eigenvalues -- 0.74532 0.82099 0.85456 0.86438 0.86463 Alpha virt. eigenvalues -- 0.86720 0.88482 0.89384 0.93855 0.95406 Alpha virt. eigenvalues -- 0.96130 0.98969 1.00753 1.05964 1.07025 Alpha virt. eigenvalues -- 1.11188 1.16090 1.23214 1.28860 1.38679 Alpha virt. eigenvalues -- 1.39797 1.49550 1.52972 1.60931 1.61227 Alpha virt. eigenvalues -- 1.73972 1.76516 1.82966 1.92173 1.93232 Alpha virt. eigenvalues -- 1.96101 1.97581 1.99301 2.03559 2.05349 Alpha virt. eigenvalues -- 2.09028 2.13050 2.19531 2.19769 2.25197 Alpha virt. eigenvalues -- 2.27795 2.27831 2.43189 2.52857 2.57665 Alpha virt. eigenvalues -- 2.60459 2.60928 2.67134 2.70068 2.87022 Alpha virt. eigenvalues -- 3.05005 4.12016 4.22891 4.27928 4.28739 Alpha virt. eigenvalues -- 4.43250 4.53700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789086 0.564437 0.369504 -0.029608 -0.026903 0.546531 2 C 0.564437 5.097673 -0.059615 0.370667 0.362278 -0.043049 3 H 0.369504 -0.059615 0.617449 0.005450 -0.007309 -0.045297 4 H -0.029608 0.370667 0.005450 0.564542 -0.043167 -0.013392 5 H -0.026903 0.362278 -0.007309 -0.043167 0.573350 0.005468 6 C 0.546531 -0.043049 -0.045297 -0.013392 0.005468 4.789086 7 C -0.043050 -0.030624 0.006654 0.005837 0.000390 0.564437 8 H -0.045297 0.006654 -0.008006 -0.000012 -0.000159 0.369504 9 H 0.005468 0.000390 -0.000159 -0.000092 -0.000007 -0.026903 10 H -0.013394 0.005838 -0.000012 0.005142 -0.000092 -0.029608 11 C -0.013619 0.090732 0.000602 -0.013456 -0.004605 -0.022224 12 C -0.022225 -0.014208 -0.000100 -0.006346 0.000939 -0.013621 13 H 0.000312 -0.008633 -0.000044 -0.002768 0.000387 0.000523 14 H -0.002522 -0.007026 0.000400 0.000918 -0.000782 0.000451 15 H 0.000451 0.000602 -0.000006 -0.000001 -0.000024 -0.002521 16 H 0.000523 0.000869 0.000006 0.000433 -0.000025 0.000311 7 8 9 10 11 12 1 C -0.043050 -0.045297 0.005468 -0.013394 -0.013619 -0.022225 2 C -0.030624 0.006654 0.000390 0.005838 0.090732 -0.014208 3 H 0.006654 -0.008006 -0.000159 -0.000012 0.000602 -0.000100 4 H 0.005837 -0.000012 -0.000092 0.005142 -0.013456 -0.006346 5 H 0.000390 -0.000159 -0.000007 -0.000092 -0.004605 0.000939 6 C 0.564437 0.369504 -0.026903 -0.029608 -0.022224 -0.013621 7 C 5.097674 -0.059615 0.362277 0.370668 -0.014210 0.090736 8 H -0.059615 0.617449 -0.007309 0.005450 -0.000100 0.000601 9 H 0.362277 -0.007309 0.573349 -0.043167 0.000939 -0.004605 10 H 0.370668 0.005450 -0.043167 0.564544 -0.006348 -0.013458 11 C -0.014210 -0.000100 0.000939 -0.006348 5.023113 0.570170 12 C 0.090736 0.000601 -0.004605 -0.013458 0.570170 5.023109 13 H 0.000868 0.000006 -0.000025 0.000434 0.376817 -0.038178 14 H 0.000602 -0.000006 -0.000024 -0.000001 0.382188 -0.034300 15 H -0.007027 0.000400 -0.000781 0.000919 -0.034301 0.382185 16 H -0.008635 -0.000044 0.000387 -0.002768 -0.038176 0.376819 13 14 15 16 1 C 0.000312 -0.002522 0.000451 0.000523 2 C -0.008633 -0.007026 0.000602 0.000869 3 H -0.000044 0.000400 -0.000006 0.000006 4 H -0.002768 0.000918 -0.000001 0.000433 5 H 0.000387 -0.000782 -0.000024 -0.000025 6 C 0.000523 0.000451 -0.002521 0.000311 7 C 0.000868 0.000602 -0.007027 -0.008635 8 H 0.000006 -0.000006 0.000400 -0.000044 9 H -0.000025 -0.000024 -0.000781 0.000387 10 H 0.000434 -0.000001 0.000919 -0.002768 11 C 0.376817 0.382188 -0.034301 -0.038176 12 C -0.038178 -0.034300 0.382185 0.376819 13 H 0.570627 -0.042353 0.004826 -0.008117 14 H -0.042353 0.553283 -0.007936 0.004826 15 H 0.004826 -0.007936 0.553287 -0.042352 16 H -0.008117 0.004826 -0.042352 0.570617 Mulliken charges: 1 1 C -0.079695 2 C -0.336984 3 H 0.120484 4 H 0.155853 5 H 0.140259 6 C -0.079695 7 C -0.336982 8 H 0.120484 9 H 0.140260 10 H 0.155854 11 C -0.297523 12 C -0.297519 13 H 0.145318 14 H 0.152282 15 H 0.152279 16 H 0.145327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040788 2 C -0.040872 6 C 0.040789 7 C -0.040868 11 C 0.000076 12 C 0.000086 Electronic spatial extent (au): = 615.1089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3948 Y= 0.0001 Z= 0.0063 Tot= 0.3948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6368 YY= -35.6282 ZZ= -36.7019 XY= 0.0000 XZ= -2.5915 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9811 YY= 2.0274 ZZ= 0.9537 XY= 0.0000 XZ= -2.5915 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6394 YYY= 0.0003 ZZZ= 0.1699 XYY= -1.1151 XXY= 0.0004 XXZ= -1.8763 XZZ= -1.1872 YZZ= -0.0003 YYZ= -1.1649 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1161 YYYY= -313.5705 ZZZZ= -102.5809 XXXY= -0.0003 XXXZ= -16.8235 YYYX= -0.0003 YYYZ= 0.0017 ZZZX= -2.7319 ZZZY= -0.0008 XXYY= -122.2742 XXZZ= -82.8132 YYZZ= -71.9579 XXYZ= 0.0005 YYXZ= -4.1456 ZZXY= 0.0003 N-N= 2.239910734250D+02 E-N=-9.901064270954D+02 KE= 2.321595645136D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RB3LYP|6-31G(d)|C6H10|AAC211|24-Oct -2013|0||# opt=(calcfc,qst3) freq b3lyp/6-31g(d) geom=connectivity||Ti tle Card Required||0,1|C,-1.3226312913,0.7036611719,-0.2903173258|C,-0 .4467777809,1.4371108364,0.4893538907|H,-1.8703039233,1.2135680565,-1. 0816254038|H,-0.126496901,1.0683187824,1.4570852829|H,-0.393777937,2.5 17476914,0.3787414623|C,-1.3227327446,-0.7034579584,-0.2903451493|C,-0 .4469640572,-1.4370514946,0.4892879463|H,-1.870492219,-1.2132603525,-1 .0816600093|H,-0.3941208804,-2.5174244961,0.378672047|H,-0.126588738,- 1.0682970214,1.4570007832|C,1.576673512,0.6929041417,-0.2266449|C,1.57 65093988,-0.6931462504,-0.2268461979|H,2.0756834839,1.2355979337,0.571 1591455|H,1.473703376,1.2359900702,-1.1593195213|H,1.4732965482,-1.235 9189717,-1.1596741772|H,2.0754591539,-1.2362073619,0.5707441267||Versi on=EM64W-G09RevD.01|State=1-A|HF=-234.5438966|RMSD=5.300e-009|RMSF=1.9 04e-005|Dipole=0.1553187,-0.0000357,0.0025513|Quadrupole=-2.2181309,1. 5073241,0.7108069,0.0002056,1.9253658,-0.000178|PG=C01 [X(C6H10)]||@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 3 minutes 25.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 14:21:59 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS QST3 OPT guess1_ALIX.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3226312913,0.7036611719,-0.2903173258 C,0,-0.4467777809,1.4371108364,0.4893538907 H,0,-1.8703039233,1.2135680565,-1.0816254038 H,0,-0.126496901,1.0683187824,1.4570852829 H,0,-0.393777937,2.517476914,0.3787414623 C,0,-1.3227327446,-0.7034579584,-0.2903451493 C,0,-0.4469640572,-1.4370514946,0.4892879463 H,0,-1.870492219,-1.2132603525,-1.0816600093 H,0,-0.3941208804,-2.5174244961,0.378672047 H,0,-0.126588738,-1.0682970214,1.4570007832 C,0,1.576673512,0.6929041417,-0.2266449 C,0,1.5765093988,-0.6931462504,-0.2268461979 H,0,2.0756834839,1.2355979337,0.5711591455 H,0,1.473703376,1.2359900702,-1.1593195213 H,0,1.4732965482,-1.2359189717,-1.1596741772 H,0,2.0754591539,-1.2362073619,0.5707441267 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4071 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.084 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.2718 calculate D2E/DX2 analytically ! ! R7 R(4,14) 3.0715 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3831 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.2717 calculate D2E/DX2 analytically ! ! R13 R(10,15) 3.0716 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3861 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.6688 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.0293 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 117.9139 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.6593 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.0285 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 102.2778 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 114.4849 calculate D2E/DX2 analytically ! ! A8 A(4,2,11) 84.6495 calculate D2E/DX2 analytically ! ! A9 A(5,2,11) 104.4788 calculate D2E/DX2 analytically ! ! A10 A(2,4,14) 51.3111 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 122.0286 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 117.9143 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 118.6692 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 120.0294 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 120.6584 calculate D2E/DX2 analytically ! ! A16 A(6,7,12) 102.2759 calculate D2E/DX2 analytically ! ! A17 A(9,7,10) 114.4854 calculate D2E/DX2 analytically ! ! A18 A(9,7,12) 104.4785 calculate D2E/DX2 analytically ! ! A19 A(10,7,12) 84.6507 calculate D2E/DX2 analytically ! ! A20 A(7,10,15) 51.309 calculate D2E/DX2 analytically ! ! A21 A(2,11,12) 109.119 calculate D2E/DX2 analytically ! ! A22 A(2,11,13) 90.8038 calculate D2E/DX2 analytically ! ! A23 A(2,11,14) 91.2859 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 119.9833 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 120.052 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 115.1622 calculate D2E/DX2 analytically ! ! A27 A(7,12,11) 109.1186 calculate D2E/DX2 analytically ! ! A28 A(7,12,15) 91.2891 calculate D2E/DX2 analytically ! ! A29 A(7,12,16) 90.7997 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 120.051 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 119.9844 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 115.1627 calculate D2E/DX2 analytically ! ! A33 A(4,14,11) 44.7115 calculate D2E/DX2 analytically ! ! A34 A(10,15,12) 44.7073 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 160.5893 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 6.5437 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,11) -108.3753 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -33.1445 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 172.8099 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,11) 57.8909 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -0.001 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -166.3662 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 166.3641 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -0.0011 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,14) 107.0998 calculate D2E/DX2 analytically ! ! D12 D(5,2,4,14) -97.5048 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -49.4581 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -171.7233 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,14) 73.0852 calculate D2E/DX2 analytically ! ! D16 D(4,2,11,12) 70.7916 calculate D2E/DX2 analytically ! ! D17 D(4,2,11,13) -51.4735 calculate D2E/DX2 analytically ! ! D18 D(4,2,11,14) -166.6651 calculate D2E/DX2 analytically ! ! D19 D(5,2,11,12) -175.2711 calculate D2E/DX2 analytically ! ! D20 D(5,2,11,13) 62.4638 calculate D2E/DX2 analytically ! ! D21 D(5,2,11,14) -52.7277 calculate D2E/DX2 analytically ! ! D22 D(2,4,14,11) -161.9885 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,9) -172.8116 calculate D2E/DX2 analytically ! ! D24 D(1,6,7,10) 33.1415 calculate D2E/DX2 analytically ! ! D25 D(1,6,7,12) -57.8941 calculate D2E/DX2 analytically ! ! D26 D(8,6,7,9) -6.5453 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,10) -160.5922 calculate D2E/DX2 analytically ! ! D28 D(8,6,7,12) 108.3722 calculate D2E/DX2 analytically ! ! D29 D(6,7,10,15) -107.0898 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,15) 97.5136 calculate D2E/DX2 analytically ! ! D31 D(6,7,12,11) 49.4768 calculate D2E/DX2 analytically ! ! D32 D(6,7,12,15) -73.0666 calculate D2E/DX2 analytically ! ! D33 D(6,7,12,16) 171.7413 calculate D2E/DX2 analytically ! ! D34 D(9,7,12,11) 175.2897 calculate D2E/DX2 analytically ! ! D35 D(9,7,12,15) 52.7462 calculate D2E/DX2 analytically ! ! D36 D(9,7,12,16) -62.4458 calculate D2E/DX2 analytically ! ! D37 D(10,7,12,11) -70.7722 calculate D2E/DX2 analytically ! ! D38 D(10,7,12,15) 166.6844 calculate D2E/DX2 analytically ! ! D39 D(10,7,12,16) 51.4923 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,12) 162.0137 calculate D2E/DX2 analytically ! ! D41 D(2,11,12,7) -0.0102 calculate D2E/DX2 analytically ! ! D42 D(2,11,12,15) 103.1724 calculate D2E/DX2 analytically ! ! D43 D(2,11,12,16) -102.5469 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,7) 102.5313 calculate D2E/DX2 analytically ! ! D45 D(13,11,12,15) -154.2861 calculate D2E/DX2 analytically ! ! D46 D(13,11,12,16) -0.0053 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,7) -103.1896 calculate D2E/DX2 analytically ! ! D48 D(14,11,12,15) -0.007 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,16) 154.2738 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,4) 119.6617 calculate D2E/DX2 analytically ! ! D51 D(13,11,14,4) -84.8777 calculate D2E/DX2 analytically ! ! D52 D(11,12,15,10) -119.6538 calculate D2E/DX2 analytically ! ! D53 D(16,12,15,10) 84.8838 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322631 0.703661 -0.290317 2 6 0 -0.446778 1.437111 0.489354 3 1 0 -1.870304 1.213568 -1.081625 4 1 0 -0.126497 1.068319 1.457085 5 1 0 -0.393778 2.517477 0.378741 6 6 0 -1.322733 -0.703458 -0.290345 7 6 0 -0.446964 -1.437051 0.489288 8 1 0 -1.870492 -1.213260 -1.081660 9 1 0 -0.394121 -2.517424 0.378672 10 1 0 -0.126589 -1.068297 1.457001 11 6 0 1.576674 0.692904 -0.226645 12 6 0 1.576509 -0.693146 -0.226846 13 1 0 2.075683 1.235598 0.571159 14 1 0 1.473703 1.235990 -1.159320 15 1 0 1.473297 -1.235919 -1.159674 16 1 0 2.075459 -1.236207 0.570744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383096 0.000000 3 H 1.089091 2.131754 0.000000 4 H 2.148750 1.084016 3.083344 0.000000 5 H 2.144839 1.087306 2.452138 1.826013 0.000000 6 C 1.407119 2.440750 2.144982 2.761102 3.418341 7 C 2.440743 2.874162 3.394031 2.704850 3.956431 8 H 2.144986 3.394041 2.426828 3.833060 4.269878 9 H 3.418343 3.956434 4.269882 3.753952 5.034901 10 H 2.761064 2.704798 3.833024 2.136616 3.753906 11 C 2.900024 2.271751 3.589392 2.424185 2.752860 12 C 3.218713 3.024009 4.030723 2.972981 3.815347 13 H 3.545933 2.531820 4.278200 2.379589 2.788992 14 H 2.976244 2.539059 3.344985 3.071535 2.737759 15 H 3.512117 3.681177 4.145569 3.836180 4.465498 16 H 4.006437 3.676266 4.929581 3.308331 4.497126 6 7 8 9 10 6 C 0.000000 7 C 1.383097 0.000000 8 H 1.089091 2.131758 0.000000 9 H 2.144849 1.087306 2.452159 0.000000 10 H 2.148741 1.084015 3.083344 1.826017 0.000000 11 C 3.218764 3.023968 4.030814 3.815318 2.972809 12 C 2.899956 2.271715 3.589296 2.752822 2.424175 13 H 4.006415 3.676072 4.929607 4.496906 3.307968 14 H 3.512354 3.681307 4.145902 4.465681 3.836119 15 H 2.976076 2.539081 3.344775 2.737885 3.071599 16 H 3.545843 2.531717 4.278025 2.788769 2.379634 11 12 13 14 15 11 C 0.000000 12 C 1.386050 0.000000 13 H 1.086287 2.146169 0.000000 14 H 1.084171 2.145144 1.832194 0.000000 15 H 2.145131 1.084169 3.076857 2.471909 0.000000 16 H 2.146180 1.086286 2.471805 3.076847 1.832197 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 1.322841 -0.703533 -0.289712 2 6 0 0.446700 -1.437096 0.489528 3 1 0 1.870915 -1.213354 -1.080798 4 1 0 0.125950 -1.068379 1.457133 5 1 0 0.393844 -2.517462 0.378839 6 6 0 1.322820 0.703586 -0.289672 7 6 0 0.446636 1.437066 0.489602 8 1 0 1.870893 1.213475 -1.080714 9 1 0 0.393749 2.517440 0.379014 10 1 0 0.125856 1.068237 1.457152 11 6 0 -1.576493 -0.693031 -0.227348 12 6 0 -1.576449 0.693019 -0.227482 13 1 0 -2.075816 -1.235807 0.570205 14 1 0 -1.473054 -1.236063 -1.160002 15 1 0 -1.472863 1.235846 -1.160237 16 1 0 -2.075806 1.235998 0.569910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3410147 3.4585776 2.2556752 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9910734250 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= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS QST3 OPT guess1_ALIX.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=19626819. 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) = -234.543896554 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.18D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.89D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.84D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 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) (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 -- -10.18530 -10.18529 -10.18099 -10.18040 -10.17569 Alpha occ. eigenvalues -- -10.17519 -0.80028 -0.73934 -0.71079 -0.61715 Alpha occ. eigenvalues -- -0.57584 -0.51483 -0.48498 -0.45844 -0.42155 Alpha occ. eigenvalues -- -0.40126 -0.39987 -0.36128 -0.35003 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22108 -0.21894 Alpha virt. eigenvalues -- -0.00857 0.01958 0.09611 0.10980 0.12515 Alpha virt. eigenvalues -- 0.14389 0.14672 0.15219 0.17258 0.20355 Alpha virt. eigenvalues -- 0.20552 0.23972 0.25000 0.29346 0.32424 Alpha virt. eigenvalues -- 0.36493 0.43182 0.46601 0.50501 0.52394 Alpha virt. eigenvalues -- 0.55565 0.57714 0.58421 0.61578 0.62710 Alpha virt. eigenvalues -- 0.64308 0.65784 0.67251 0.67548 0.73030 Alpha virt. eigenvalues -- 0.74532 0.82099 0.85456 0.86438 0.86463 Alpha virt. eigenvalues -- 0.86720 0.88482 0.89384 0.93855 0.95406 Alpha virt. eigenvalues -- 0.96130 0.98969 1.00753 1.05964 1.07025 Alpha virt. eigenvalues -- 1.11188 1.16090 1.23214 1.28860 1.38679 Alpha virt. eigenvalues -- 1.39797 1.49550 1.52972 1.60931 1.61227 Alpha virt. eigenvalues -- 1.73972 1.76516 1.82966 1.92173 1.93232 Alpha virt. eigenvalues -- 1.96101 1.97581 1.99301 2.03559 2.05349 Alpha virt. eigenvalues -- 2.09028 2.13050 2.19531 2.19769 2.25197 Alpha virt. eigenvalues -- 2.27795 2.27831 2.43189 2.52857 2.57665 Alpha virt. eigenvalues -- 2.60459 2.60928 2.67133 2.70068 2.87022 Alpha virt. eigenvalues -- 3.05005 4.12016 4.22891 4.27928 4.28739 Alpha virt. eigenvalues -- 4.43250 4.53700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789086 0.564437 0.369504 -0.029608 -0.026903 0.546531 2 C 0.564437 5.097674 -0.059615 0.370667 0.362278 -0.043049 3 H 0.369504 -0.059615 0.617449 0.005450 -0.007309 -0.045297 4 H -0.029608 0.370667 0.005450 0.564541 -0.043167 -0.013392 5 H -0.026903 0.362278 -0.007309 -0.043167 0.573350 0.005468 6 C 0.546531 -0.043049 -0.045297 -0.013392 0.005468 4.789085 7 C -0.043050 -0.030624 0.006654 0.005837 0.000390 0.564437 8 H -0.045297 0.006654 -0.008006 -0.000012 -0.000159 0.369504 9 H 0.005468 0.000390 -0.000159 -0.000092 -0.000007 -0.026903 10 H -0.013394 0.005838 -0.000012 0.005142 -0.000092 -0.029608 11 C -0.013619 0.090732 0.000602 -0.013456 -0.004605 -0.022224 12 C -0.022225 -0.014208 -0.000100 -0.006346 0.000939 -0.013621 13 H 0.000312 -0.008633 -0.000044 -0.002768 0.000387 0.000523 14 H -0.002522 -0.007026 0.000400 0.000918 -0.000782 0.000451 15 H 0.000451 0.000602 -0.000006 -0.000001 -0.000024 -0.002521 16 H 0.000523 0.000869 0.000006 0.000433 -0.000025 0.000311 7 8 9 10 11 12 1 C -0.043050 -0.045297 0.005468 -0.013394 -0.013619 -0.022225 2 C -0.030624 0.006654 0.000390 0.005838 0.090732 -0.014208 3 H 0.006654 -0.008006 -0.000159 -0.000012 0.000602 -0.000100 4 H 0.005837 -0.000012 -0.000092 0.005142 -0.013456 -0.006346 5 H 0.000390 -0.000159 -0.000007 -0.000092 -0.004605 0.000939 6 C 0.564437 0.369504 -0.026903 -0.029608 -0.022224 -0.013621 7 C 5.097674 -0.059615 0.362277 0.370668 -0.014210 0.090736 8 H -0.059615 0.617449 -0.007309 0.005450 -0.000100 0.000601 9 H 0.362277 -0.007309 0.573349 -0.043167 0.000939 -0.004605 10 H 0.370668 0.005450 -0.043167 0.564544 -0.006348 -0.013458 11 C -0.014210 -0.000100 0.000939 -0.006348 5.023114 0.570170 12 C 0.090736 0.000601 -0.004605 -0.013458 0.570170 5.023109 13 H 0.000868 0.000006 -0.000025 0.000434 0.376817 -0.038178 14 H 0.000602 -0.000006 -0.000024 -0.000001 0.382188 -0.034300 15 H -0.007027 0.000400 -0.000781 0.000919 -0.034301 0.382185 16 H -0.008635 -0.000044 0.000387 -0.002768 -0.038176 0.376819 13 14 15 16 1 C 0.000312 -0.002522 0.000451 0.000523 2 C -0.008633 -0.007026 0.000602 0.000869 3 H -0.000044 0.000400 -0.000006 0.000006 4 H -0.002768 0.000918 -0.000001 0.000433 5 H 0.000387 -0.000782 -0.000024 -0.000025 6 C 0.000523 0.000451 -0.002521 0.000311 7 C 0.000868 0.000602 -0.007027 -0.008635 8 H 0.000006 -0.000006 0.000400 -0.000044 9 H -0.000025 -0.000024 -0.000781 0.000387 10 H 0.000434 -0.000001 0.000919 -0.002768 11 C 0.376817 0.382188 -0.034301 -0.038176 12 C -0.038178 -0.034300 0.382185 0.376819 13 H 0.570627 -0.042353 0.004826 -0.008117 14 H -0.042353 0.553283 -0.007936 0.004826 15 H 0.004826 -0.007936 0.553287 -0.042352 16 H -0.008117 0.004826 -0.042352 0.570617 Mulliken charges: 1 1 C -0.079695 2 C -0.336985 3 H 0.120484 4 H 0.155853 5 H 0.140259 6 C -0.079695 7 C -0.336981 8 H 0.120484 9 H 0.140260 10 H 0.155854 11 C -0.297524 12 C -0.297519 13 H 0.145318 14 H 0.152282 15 H 0.152279 16 H 0.145327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040789 2 C -0.040872 6 C 0.040789 7 C -0.040868 11 C 0.000076 12 C 0.000087 APT charges: 1 1 C -0.060608 2 C 0.067076 3 H 0.005083 4 H -0.004471 5 H 0.002048 6 C -0.060606 7 C 0.067075 8 H 0.005085 9 H 0.002053 10 H -0.004476 11 C -0.008337 12 C -0.008328 13 H 0.004313 14 H -0.005114 15 H -0.005124 16 H 0.004330 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055524 2 C 0.064654 6 C -0.055521 7 C 0.064652 11 C -0.009138 12 C -0.009123 Electronic spatial extent (au): = 615.1089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3948 Y= 0.0001 Z= 0.0063 Tot= 0.3948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6368 YY= -35.6282 ZZ= -36.7019 XY= 0.0000 XZ= -2.5915 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9811 YY= 2.0274 ZZ= 0.9537 XY= 0.0000 XZ= -2.5915 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6394 YYY= 0.0003 ZZZ= 0.1699 XYY= -1.1151 XXY= 0.0004 XXZ= -1.8763 XZZ= -1.1872 YZZ= -0.0003 YYZ= -1.1649 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1161 YYYY= -313.5704 ZZZZ= -102.5809 XXXY= -0.0003 XXXZ= -16.8235 YYYX= -0.0003 YYYZ= 0.0017 ZZZX= -2.7319 ZZZY= -0.0008 XXYY= -122.2742 XXZZ= -82.8132 YYZZ= -71.9579 XXYZ= 0.0005 YYXZ= -4.1456 ZZXY= 0.0003 N-N= 2.239910734250D+02 E-N=-9.901064303037D+02 KE= 2.321595655475D+02 Exact polarizability: 76.090 0.000 80.741 -6.784 0.000 50.519 Approx polarizability: 130.629 0.001 137.823 -12.359 0.000 74.208 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 --- -525.6297 -6.7129 0.0005 0.0006 0.0010 10.1114 Low frequencies --- 19.8223 135.7697 203.7765 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9349613 3.0774395 0.8400310 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 -- -525.6294 135.7143 203.7629 Red. masses -- 8.2318 2.1671 3.9491 Frc consts -- 1.3400 0.0235 0.0966 IR Inten -- 5.7907 0.7228 0.9933 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.02 0.02 0.02 -0.04 0.10 -0.05 0.06 2 6 0.36 -0.12 0.11 0.09 -0.06 -0.05 0.22 -0.12 0.11 3 1 -0.09 0.01 -0.09 0.03 0.09 -0.08 0.20 -0.04 0.13 4 1 -0.18 0.03 -0.14 0.10 -0.13 -0.02 0.00 -0.06 0.01 5 1 0.24 -0.10 0.06 0.10 -0.06 -0.13 0.31 -0.13 0.15 6 6 0.01 0.07 0.02 -0.02 0.02 0.04 -0.10 -0.05 -0.06 7 6 0.36 0.12 0.11 -0.09 -0.06 0.05 -0.22 -0.12 -0.11 8 1 -0.09 -0.01 -0.09 -0.03 0.09 0.08 -0.20 -0.04 -0.13 9 1 0.24 0.10 0.06 -0.10 -0.06 0.13 -0.31 -0.13 -0.15 10 1 -0.18 -0.03 -0.14 -0.10 -0.13 0.02 0.00 -0.06 -0.01 11 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 -0.06 0.16 -0.12 12 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 0.06 0.16 0.12 13 1 0.09 -0.05 0.06 -0.06 0.29 0.35 -0.04 0.02 -0.21 14 1 0.13 -0.04 0.02 -0.21 -0.20 0.29 0.08 0.29 -0.18 15 1 0.13 0.04 0.02 0.21 -0.20 -0.29 -0.08 0.29 0.18 16 1 0.09 0.05 0.06 0.06 0.29 -0.35 0.04 0.02 0.21 4 5 6 A A A Frequencies -- 284.5840 377.2196 404.9244 Red. masses -- 2.7209 2.5726 2.8951 Frc consts -- 0.1298 0.2157 0.2797 IR Inten -- 0.3282 0.1105 2.3255 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 0.10 0.00 -0.05 0.02 0.06 0.05 2 6 -0.05 -0.04 -0.16 -0.02 0.22 0.03 -0.04 0.04 -0.02 3 1 0.37 0.03 0.22 0.15 -0.12 0.06 0.14 0.02 0.16 4 1 -0.14 -0.14 -0.15 0.00 0.47 -0.06 -0.29 0.09 -0.13 5 1 -0.03 -0.03 -0.28 -0.06 0.20 0.33 0.12 0.02 0.07 6 6 0.16 0.00 0.09 0.10 0.00 -0.05 -0.02 0.06 -0.05 7 6 -0.05 0.04 -0.16 -0.02 -0.22 0.03 0.04 0.04 0.02 8 1 0.37 -0.03 0.22 0.15 0.12 0.06 -0.14 0.02 -0.16 9 1 -0.03 0.03 -0.28 -0.06 -0.20 0.33 -0.12 0.02 -0.07 10 1 -0.14 0.14 -0.15 0.00 -0.47 -0.06 0.29 0.09 0.13 11 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 -0.25 -0.10 -0.07 12 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 0.25 -0.10 0.07 13 1 0.01 0.00 0.14 -0.04 -0.01 0.01 -0.31 -0.04 -0.07 14 1 -0.27 0.01 0.05 -0.11 -0.01 -0.01 -0.35 -0.08 -0.09 15 1 -0.27 -0.01 0.05 -0.11 0.01 -0.01 0.35 -0.08 0.09 16 1 0.01 0.00 0.14 -0.04 0.01 0.01 0.31 -0.04 0.07 7 8 9 A A A Frequencies -- 490.7029 591.2969 624.4511 Red. masses -- 2.5106 2.0015 1.0937 Frc consts -- 0.3562 0.4123 0.2513 IR Inten -- 0.6239 0.0145 1.6089 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 -0.10 0.11 0.11 -0.02 0.00 0.01 2 6 -0.08 -0.02 -0.09 -0.03 -0.07 0.06 0.00 0.00 0.02 3 1 0.40 -0.04 0.34 -0.21 0.02 0.10 -0.04 0.01 0.00 4 1 -0.31 -0.09 -0.14 -0.07 -0.47 0.21 -0.02 0.02 0.00 5 1 0.06 -0.03 -0.09 0.12 -0.04 -0.33 0.02 -0.01 0.06 6 6 -0.14 0.00 -0.14 0.10 0.11 -0.11 -0.02 0.00 0.01 7 6 0.08 -0.02 0.09 0.03 -0.07 -0.06 0.00 0.00 0.02 8 1 -0.40 -0.04 -0.34 0.21 0.02 -0.10 -0.04 -0.01 0.00 9 1 -0.06 -0.03 0.09 -0.12 -0.04 0.33 0.02 0.01 0.06 10 1 0.31 -0.09 0.14 0.08 -0.47 -0.21 -0.02 -0.02 0.00 11 6 0.09 0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 12 6 -0.09 0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 13 1 0.08 0.06 0.07 -0.02 -0.01 -0.02 0.44 0.06 0.24 14 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 -0.06 -0.07 15 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 0.06 -0.07 16 1 -0.08 0.06 -0.07 0.02 -0.01 0.02 0.44 -0.06 0.24 10 11 12 A A A Frequencies -- 697.0207 782.6387 815.2242 Red. masses -- 1.2075 1.5037 1.1182 Frc consts -- 0.3456 0.5427 0.4379 IR Inten -- 24.2148 0.5155 0.1666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.12 -0.03 0.06 0.02 0.03 -0.01 2 6 0.00 -0.04 -0.01 0.01 0.04 0.02 0.00 -0.01 0.03 3 1 0.37 -0.05 0.30 -0.12 0.02 -0.14 0.03 0.02 -0.01 4 1 -0.19 0.11 -0.14 0.30 -0.13 0.19 0.31 -0.15 0.19 5 1 0.32 -0.09 0.28 -0.42 0.10 -0.31 0.27 -0.04 0.06 6 6 -0.07 0.00 -0.04 -0.12 -0.03 -0.06 0.02 -0.03 -0.01 7 6 0.00 0.04 -0.01 -0.01 0.04 -0.02 0.00 0.01 0.03 8 1 0.37 0.05 0.30 0.12 0.02 0.14 0.03 -0.02 -0.01 9 1 0.32 0.09 0.28 0.42 0.10 0.31 0.27 0.04 0.06 10 1 -0.19 -0.11 -0.14 -0.30 -0.13 -0.19 0.31 0.15 0.19 11 6 0.02 0.00 0.02 -0.04 -0.01 -0.01 -0.02 -0.04 -0.02 12 6 0.02 0.00 0.02 0.04 -0.01 0.01 -0.02 0.04 -0.02 13 1 -0.02 0.01 0.00 -0.10 -0.01 -0.05 -0.34 0.14 -0.09 14 1 0.02 0.00 0.01 -0.02 0.01 -0.03 -0.33 -0.05 -0.06 15 1 0.02 0.00 0.01 0.02 0.01 0.03 -0.33 0.05 -0.06 16 1 -0.02 -0.01 0.00 0.10 -0.01 0.05 -0.34 -0.14 -0.09 13 14 15 A A A Frequencies -- 855.3401 910.3014 951.5652 Red. masses -- 1.0296 1.1529 1.3751 Frc consts -- 0.4438 0.5629 0.7336 IR Inten -- 0.2454 13.8143 17.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 0.01 0.06 -0.06 0.03 2 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.09 -0.03 3 1 0.00 0.01 0.00 -0.03 0.03 -0.05 -0.23 0.10 -0.27 4 1 0.07 -0.03 0.04 0.26 -0.05 0.12 -0.04 0.28 -0.18 5 1 0.08 -0.01 0.03 0.27 -0.04 0.16 -0.08 -0.13 0.42 6 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.06 0.06 0.03 7 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 0.09 -0.03 8 1 0.00 -0.01 0.00 0.03 0.03 0.05 -0.23 -0.10 -0.27 9 1 0.08 0.01 0.03 -0.27 -0.04 -0.16 -0.08 0.13 0.42 10 1 0.07 0.03 0.04 -0.26 -0.05 -0.12 -0.04 -0.28 -0.18 11 6 -0.01 -0.01 0.02 0.07 -0.01 0.02 0.02 -0.01 0.01 12 6 -0.01 0.01 0.02 -0.07 -0.01 -0.02 0.02 0.01 0.01 13 1 0.12 -0.43 -0.18 -0.34 0.11 -0.14 -0.14 0.04 -0.05 14 1 -0.08 0.43 -0.25 -0.36 0.12 -0.11 -0.09 0.04 -0.03 15 1 -0.08 -0.43 -0.25 0.36 0.12 0.11 -0.09 -0.04 -0.03 16 1 0.12 0.43 -0.18 0.34 0.11 0.14 -0.14 -0.04 -0.05 16 17 18 A A A Frequencies -- 971.5504 984.6171 992.4503 Red. masses -- 1.2880 1.3152 1.1346 Frc consts -- 0.7163 0.7512 0.6584 IR Inten -- 0.1497 2.7831 2.0513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.06 -0.04 0.01 -0.05 0.00 0.00 0.01 2 6 -0.01 0.07 -0.05 0.06 0.00 0.04 0.04 -0.01 0.02 3 1 -0.30 0.07 -0.16 0.25 -0.04 0.19 -0.11 -0.01 -0.06 4 1 -0.20 -0.07 -0.07 -0.21 0.02 -0.07 -0.19 0.05 -0.08 5 1 0.55 0.03 0.01 -0.32 0.04 -0.19 -0.15 0.01 -0.05 6 6 0.00 -0.05 0.06 0.04 0.01 0.05 0.00 0.00 -0.01 7 6 -0.01 -0.07 -0.05 -0.06 0.00 -0.04 -0.04 -0.01 -0.02 8 1 -0.30 -0.07 -0.16 -0.25 -0.04 -0.19 0.11 -0.01 0.06 9 1 0.55 -0.03 0.01 0.32 0.04 0.19 0.15 0.01 0.05 10 1 -0.20 0.07 -0.07 0.21 0.02 0.07 0.19 0.05 0.08 11 6 0.00 0.00 0.01 0.05 -0.02 0.04 0.05 -0.01 -0.04 12 6 0.00 0.00 0.01 -0.05 -0.02 -0.04 -0.05 -0.01 0.04 13 1 0.05 -0.01 0.03 -0.39 0.07 -0.17 0.29 0.06 0.16 14 1 0.10 -0.04 0.05 -0.06 0.07 -0.03 -0.53 0.00 -0.11 15 1 0.10 0.04 0.05 0.05 0.07 0.03 0.53 0.00 0.11 16 1 0.05 0.01 0.03 0.39 0.07 0.17 -0.29 0.06 -0.16 19 20 21 A A A Frequencies -- 1011.0603 1016.8272 1110.3697 Red. masses -- 1.1858 1.1255 1.6496 Frc consts -- 0.7142 0.6856 1.1983 IR Inten -- 27.8712 5.3425 1.4943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.04 -0.01 -0.04 -0.08 0.10 0.07 2 6 0.06 0.02 0.03 -0.02 0.02 0.00 0.07 0.03 -0.05 3 1 -0.08 -0.07 -0.01 0.39 -0.08 0.31 0.16 0.55 -0.04 4 1 -0.45 -0.02 -0.13 0.34 -0.11 0.18 0.18 0.25 -0.10 5 1 -0.09 0.06 -0.19 -0.01 0.03 -0.08 -0.15 0.05 -0.01 6 6 -0.01 -0.01 -0.01 0.04 -0.01 0.04 -0.08 -0.10 0.07 7 6 0.06 -0.02 0.03 0.02 0.02 0.00 0.07 -0.03 -0.05 8 1 -0.08 0.07 -0.01 -0.39 -0.08 -0.31 0.16 -0.55 -0.04 9 1 -0.09 -0.06 -0.19 0.01 0.03 0.08 -0.15 -0.05 -0.01 10 1 -0.45 0.02 -0.13 -0.34 -0.11 -0.18 0.18 -0.25 -0.10 11 6 0.05 0.00 0.02 -0.02 0.00 -0.03 0.01 0.01 0.00 12 6 0.05 0.00 0.02 0.02 0.00 0.03 0.01 -0.01 0.00 13 1 -0.28 0.09 -0.11 0.22 -0.03 0.10 -0.08 0.04 -0.03 14 1 -0.30 0.13 -0.09 -0.13 -0.02 -0.03 -0.05 0.04 -0.02 15 1 -0.30 -0.13 -0.09 0.13 -0.02 0.03 -0.05 -0.04 -0.02 16 1 -0.28 -0.09 -0.11 -0.22 -0.03 -0.10 -0.08 -0.04 -0.03 22 23 24 A A A Frequencies -- 1114.5850 1255.4598 1260.3532 Red. masses -- 1.5294 1.4107 1.7934 Frc consts -- 1.1194 1.3101 1.6785 IR Inten -- 0.4933 0.0417 0.1187 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.05 -0.01 0.00 0.02 -0.04 -0.04 0.04 2 6 0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 -0.05 3 1 -0.12 -0.32 0.02 -0.06 -0.09 0.05 -0.09 -0.26 0.15 4 1 -0.22 -0.21 0.03 0.04 0.07 -0.04 0.27 0.08 0.01 5 1 0.38 0.13 -0.31 -0.01 0.00 -0.01 0.07 0.02 -0.02 6 6 -0.02 -0.08 0.05 0.01 0.00 -0.02 -0.04 0.04 0.04 7 6 -0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.05 8 1 0.12 -0.32 -0.02 0.06 -0.09 -0.05 -0.09 0.26 0.15 9 1 -0.38 0.13 0.31 0.01 0.00 0.01 0.07 -0.02 -0.02 10 1 0.22 -0.21 -0.03 -0.04 0.07 0.04 0.27 -0.08 0.01 11 6 0.00 0.00 0.00 -0.04 0.00 0.13 0.02 0.16 0.00 12 6 0.00 0.00 0.00 0.04 0.00 -0.13 0.02 -0.16 0.00 13 1 -0.01 0.01 0.00 0.14 -0.45 -0.08 -0.07 0.36 0.06 14 1 -0.01 0.00 0.00 -0.09 0.45 -0.15 0.00 0.37 -0.10 15 1 0.01 0.00 0.00 0.09 0.45 0.15 0.00 -0.37 -0.10 16 1 0.01 0.01 0.00 -0.14 -0.45 0.08 -0.07 -0.36 0.06 25 26 27 A A A Frequencies -- 1281.3125 1326.8538 1454.9464 Red. masses -- 1.4709 1.5035 1.2177 Frc consts -- 1.4228 1.5596 1.5188 IR Inten -- 0.2778 1.5186 0.8172 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.08 0.05 0.01 -0.06 -0.05 -0.06 0.06 2 6 -0.06 0.00 0.09 -0.06 0.00 0.06 -0.01 0.00 0.02 3 1 0.23 0.42 -0.24 0.21 0.41 -0.22 0.11 0.34 -0.09 4 1 -0.25 -0.27 0.14 -0.19 -0.23 0.12 0.10 0.36 -0.10 5 1 0.05 -0.01 0.04 0.03 -0.02 0.08 0.20 0.05 -0.40 6 6 -0.05 -0.02 0.08 0.05 -0.01 -0.06 0.05 -0.06 -0.06 7 6 0.06 0.00 -0.09 -0.06 0.00 0.06 0.01 0.00 -0.02 8 1 -0.23 0.42 0.24 0.21 -0.41 -0.22 -0.11 0.34 0.09 9 1 -0.05 -0.01 -0.04 0.03 0.02 0.08 -0.20 0.05 0.40 10 1 0.25 -0.27 -0.14 -0.19 0.23 0.12 -0.10 0.36 0.10 11 6 -0.01 0.00 0.03 -0.01 0.09 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 13 1 0.08 -0.12 0.00 0.05 0.20 0.09 -0.01 0.00 0.00 14 1 -0.02 0.09 -0.03 0.08 0.21 -0.05 -0.01 0.00 0.00 15 1 0.02 0.09 0.03 0.08 -0.21 -0.05 0.01 0.00 0.00 16 1 -0.08 -0.12 0.00 0.05 -0.20 0.09 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4422 1514.4016 1567.8837 Red. masses -- 1.1082 1.6324 1.4333 Frc consts -- 1.4543 2.2058 2.0760 IR Inten -- 1.1744 6.8541 2.5605 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.16 -0.01 -0.02 -0.05 0.02 2 6 0.00 0.00 0.00 0.03 -0.01 -0.04 0.03 0.05 -0.04 3 1 0.00 -0.01 0.00 -0.15 -0.22 0.13 0.04 0.06 -0.01 4 1 0.01 0.00 0.00 -0.08 -0.30 0.05 -0.03 -0.32 0.09 5 1 0.00 0.00 0.00 -0.27 -0.05 0.41 -0.10 0.02 0.25 6 6 0.00 0.00 0.00 0.02 -0.16 -0.01 -0.02 0.05 0.02 7 6 0.00 0.00 0.00 0.03 0.01 -0.04 0.03 -0.05 -0.04 8 1 0.00 -0.01 0.00 -0.15 0.22 0.13 0.04 -0.06 -0.01 9 1 0.00 0.00 0.00 -0.27 0.05 0.41 -0.10 -0.02 0.25 10 1 -0.01 0.00 0.00 -0.08 0.30 0.05 -0.03 0.32 0.09 11 6 0.01 0.07 0.00 -0.02 -0.01 0.00 0.02 0.10 0.01 12 6 -0.01 0.07 0.00 -0.02 0.01 0.00 0.02 -0.10 0.01 13 1 -0.02 -0.38 -0.31 0.03 0.11 0.10 -0.03 -0.27 -0.27 14 1 -0.19 -0.40 0.24 0.09 0.11 -0.06 -0.18 -0.27 0.20 15 1 0.19 -0.40 -0.24 0.09 -0.11 -0.06 -0.18 0.27 0.20 16 1 0.02 -0.38 0.31 0.03 -0.11 0.10 -0.03 0.27 -0.27 31 32 33 A A A Frequencies -- 1613.4337 1617.1907 3152.8417 Red. masses -- 2.4795 2.3643 1.0816 Frc consts -- 3.8029 3.6431 6.3344 IR Inten -- 1.3606 0.6250 4.0077 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.16 -0.04 0.11 0.10 -0.11 0.03 -0.03 -0.04 2 6 -0.06 -0.09 0.06 -0.10 -0.10 0.10 0.00 0.01 0.00 3 1 -0.10 -0.14 0.05 -0.09 -0.37 0.04 -0.34 0.31 0.49 4 1 0.06 0.36 -0.07 0.06 0.38 -0.03 -0.02 0.03 0.06 5 1 0.07 -0.07 -0.22 0.16 -0.08 -0.33 -0.01 -0.20 -0.02 6 6 0.06 -0.16 -0.04 -0.11 0.10 0.11 -0.03 -0.03 0.04 7 6 -0.06 0.09 0.06 0.10 -0.10 -0.10 0.00 0.01 0.00 8 1 -0.10 0.14 0.05 0.09 -0.37 -0.04 0.34 0.31 -0.49 9 1 0.07 0.07 -0.22 -0.16 -0.08 0.33 0.01 -0.20 0.02 10 1 0.06 -0.36 -0.07 -0.06 0.38 0.03 0.02 0.03 -0.06 11 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.21 -0.23 0.01 0.00 0.01 0.02 0.02 -0.03 14 1 -0.11 -0.22 0.21 0.01 0.00 0.00 0.00 0.01 0.02 15 1 -0.11 0.22 0.21 -0.01 0.00 0.00 0.00 0.01 -0.02 16 1 0.04 0.21 -0.23 -0.01 0.00 -0.01 -0.02 0.02 0.03 34 35 36 A A A Frequencies -- 3162.2783 3163.1968 3170.4851 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2067 6.2762 6.2879 IR Inten -- 2.9905 23.2380 26.9326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.02 0.02 0.02 0.01 0.00 -0.01 2 6 0.01 0.01 -0.01 -0.01 -0.03 0.02 -0.02 -0.03 0.03 3 1 0.05 -0.05 -0.07 0.19 -0.18 -0.28 -0.09 0.07 0.12 4 1 -0.04 0.05 0.13 0.10 -0.12 -0.29 0.12 -0.15 -0.35 5 1 -0.01 -0.15 -0.02 0.02 0.48 0.06 0.02 0.51 0.06 6 6 0.01 0.00 -0.01 -0.02 -0.02 0.02 -0.01 0.00 0.01 7 6 -0.01 0.01 0.01 -0.01 0.03 0.02 0.02 -0.03 -0.03 8 1 -0.05 -0.05 0.07 0.19 0.18 -0.28 0.08 0.07 -0.12 9 1 0.01 -0.15 0.02 0.02 -0.48 0.06 -0.02 0.51 -0.06 10 1 0.04 0.05 -0.13 0.10 0.12 -0.29 -0.12 -0.15 0.35 11 6 -0.02 -0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 12 6 0.02 -0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 13 1 0.24 0.27 -0.41 -0.03 -0.04 0.06 0.08 0.09 -0.14 14 1 -0.05 0.19 0.33 0.01 -0.03 -0.05 -0.02 0.07 0.12 15 1 0.05 0.18 -0.33 0.01 0.03 -0.05 0.02 0.07 -0.12 16 1 -0.24 0.27 0.41 -0.04 0.04 0.06 -0.08 0.09 0.13 37 38 39 A A A Frequencies -- 3174.5041 3177.5360 3239.2253 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3329 6.4425 6.8890 IR Inten -- 10.7042 7.5155 1.0767 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 3 1 -0.10 0.09 0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 4 1 0.01 -0.02 -0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 5 1 0.00 -0.01 0.00 0.01 0.28 0.03 0.01 0.16 0.02 6 6 0.01 0.01 -0.01 0.03 0.02 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 8 1 -0.10 -0.09 0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 9 1 0.00 0.01 0.00 0.01 -0.28 0.03 -0.01 0.16 -0.02 10 1 0.01 0.02 -0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 11 6 0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 12 6 0.02 -0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 13 1 -0.24 -0.26 0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 14 1 0.05 -0.20 -0.36 -0.01 0.05 0.10 0.06 -0.27 -0.46 15 1 0.05 0.20 -0.36 -0.01 -0.05 0.10 -0.06 -0.27 0.46 16 1 -0.24 0.26 0.40 0.06 -0.07 -0.10 -0.17 0.19 0.27 40 41 42 A A A Frequencies -- 3244.7726 3247.2661 3263.5637 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9128 6.9212 7.0080 IR Inten -- 8.2071 15.9166 22.2227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 -0.04 0.01 -0.05 -0.04 0.00 0.01 0.01 3 1 -0.04 0.04 0.06 -0.03 0.03 0.05 0.00 0.00 -0.01 4 1 -0.17 0.19 0.49 -0.16 0.18 0.47 0.02 -0.02 -0.06 5 1 0.03 0.43 0.04 0.02 0.38 0.03 0.00 -0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.05 -0.04 -0.01 -0.05 0.04 0.00 -0.01 0.01 8 1 -0.04 -0.04 0.06 0.03 0.03 -0.05 0.00 0.00 -0.01 9 1 0.03 -0.42 0.04 -0.02 0.38 -0.03 0.00 0.05 0.00 10 1 -0.17 -0.19 0.48 0.16 0.18 -0.47 0.02 0.02 -0.06 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 0.01 0.07 12 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.01 0.07 13 1 0.02 0.02 -0.02 -0.07 -0.08 0.12 0.19 0.22 -0.31 14 1 0.01 -0.04 -0.07 -0.02 0.10 0.17 0.06 -0.28 -0.48 15 1 0.01 0.04 -0.07 0.02 0.10 -0.17 0.06 0.28 -0.48 16 1 0.02 -0.02 -0.02 0.07 -0.08 -0.12 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.74178 521.81603 800.08913 X 0.99977 0.00000 -0.02155 Y 0.00000 1.00000 0.00000 Z 0.02155 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20834 0.16599 0.10826 Rotational constants (GHZ): 4.34101 3.45858 2.25568 1 imaginary frequencies ignored. Zero-point vibrational energy 369084.8 (Joules/Mol) 88.21337 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.26 293.17 409.45 542.73 582.60 (Kelvin) 706.01 850.74 898.44 1002.86 1126.04 1172.92 1230.64 1309.72 1369.09 1397.84 1416.64 1427.91 1454.69 1462.99 1597.57 1603.64 1806.32 1813.36 1843.52 1909.04 2093.34 2147.29 2178.88 2255.83 2321.37 2326.77 4536.23 4549.81 4551.13 4561.62 4567.40 4571.76 4660.52 4668.50 4672.09 4695.53 Zero-point correction= 0.140577 (Hartree/Particle) Thermal correction to Energy= 0.146994 Thermal correction to Enthalpy= 0.147938 Thermal correction to Gibbs Free Energy= 0.111011 Sum of electronic and zero-point Energies= -234.403320 Sum of electronic and thermal Energies= -234.396903 Sum of electronic and thermal Enthalpies= -234.395959 Sum of electronic and thermal Free Energies= -234.432886 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.240 24.800 77.720 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.462 18.839 11.937 Vibration 1 0.614 1.918 2.863 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.506 Vibration 4 0.748 1.519 1.050 Vibration 5 0.770 1.460 0.945 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.868443D-51 -51.061259 -117.572894 Total V=0 0.397664D+14 13.599517 31.314045 Vib (Bot) 0.199231D-63 -63.700642 -146.676150 Vib (Bot) 1 0.149997D+01 0.176082 0.405445 Vib (Bot) 2 0.977146D+00 -0.010040 -0.023119 Vib (Bot) 3 0.673945D+00 -0.171376 -0.394607 Vib (Bot) 4 0.480241D+00 -0.318541 -0.733467 Vib (Bot) 5 0.438580D+00 -0.357951 -0.824214 Vib (Bot) 6 0.337688D+00 -0.471485 -1.085634 Vib (Bot) 7 0.254787D+00 -0.593823 -1.367328 Vib (V=0) 0.912291D+01 0.960133 2.210789 Vib (V=0) 1 0.208111D+01 0.318295 0.732901 Vib (V=0) 2 0.159764D+01 0.203479 0.468528 Vib (V=0) 3 0.133917D+01 0.126835 0.292048 Vib (V=0) 4 0.119328D+01 0.076741 0.176702 Vib (V=0) 5 0.116510D+01 0.066362 0.152803 Vib (V=0) 6 0.110335D+01 0.042714 0.098352 Vib (V=0) 7 0.106117D+01 0.025787 0.059376 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149137D+06 5.173586 11.912622 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018326 -0.000003045 -0.000002132 2 6 0.000059230 -0.000017729 -0.000003985 3 1 -0.000002274 0.000000300 0.000001850 4 1 -0.000025532 0.000007529 0.000021116 5 1 -0.000002355 0.000000014 -0.000001891 6 6 -0.000018467 0.000002621 -0.000000282 7 6 0.000059128 0.000019765 -0.000005956 8 1 -0.000002339 -0.000000244 0.000001892 9 1 -0.000002772 -0.000000019 -0.000002373 10 1 -0.000025680 -0.000009110 0.000022645 11 6 -0.000041510 0.000021213 0.000004789 12 6 -0.000043796 -0.000020004 0.000005519 13 1 0.000006876 -0.000000460 -0.000005637 14 1 0.000024381 -0.000000515 -0.000014735 15 1 0.000027251 -0.000001320 -0.000015836 16 1 0.000006186 0.000001004 -0.000004982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059230 RMS 0.000019041 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016210 RMS 0.000005526 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 --- -0.02922 0.00135 0.00561 0.00752 0.01235 Eigenvalues --- 0.01339 0.01522 0.01753 0.01774 0.01954 Eigenvalues --- 0.02140 0.02194 0.02316 0.02455 0.02868 Eigenvalues --- 0.03126 0.04099 0.04463 0.04472 0.04745 Eigenvalues --- 0.05407 0.05952 0.05981 0.07131 0.09973 Eigenvalues --- 0.12291 0.12468 0.15741 0.28590 0.29170 Eigenvalues --- 0.34966 0.35384 0.35670 0.35988 0.36033 Eigenvalues --- 0.36082 0.36294 0.36558 0.36879 0.44924 Eigenvalues --- 0.45283 0.50026 Eigenvectors required to have negative eigenvalues: R12 R6 D49 D45 D4 1 0.54380 0.54378 0.17337 -0.17332 0.16383 D24 D1 D27 A20 A10 1 -0.16383 0.14048 -0.14048 0.13527 0.13527 Angle between quadratic step and forces= 84.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024482 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61367 0.00001 0.00000 -0.00009 -0.00009 2.61359 R2 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R3 2.65907 0.00000 0.00000 0.00013 0.00013 2.65920 R4 2.04849 0.00000 0.00000 0.00003 0.00003 2.04852 R5 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R6 4.29299 -0.00002 0.00000 0.00106 0.00106 4.29405 R7 5.80436 0.00001 0.00000 0.00149 0.00149 5.80585 R8 2.61368 0.00001 0.00000 -0.00009 -0.00009 2.61359 R9 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R10 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R11 2.04849 0.00000 0.00000 0.00003 0.00003 2.04852 R12 4.29292 -0.00002 0.00000 0.00113 0.00113 4.29405 R13 5.80448 0.00001 0.00000 0.00137 0.00137 5.80585 R14 2.61926 0.00001 0.00000 -0.00015 -0.00015 2.61911 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04879 0.00000 0.00000 0.00004 0.00004 2.04882 R17 2.04878 0.00000 0.00000 0.00004 0.00004 2.04882 R18 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 A1 2.07116 0.00000 0.00000 -0.00001 -0.00001 2.07115 A2 2.12981 0.00000 0.00000 0.00005 0.00005 2.12987 A3 2.05799 0.00000 0.00000 -0.00006 -0.00006 2.05793 A4 2.10590 0.00000 0.00000 0.00002 0.00002 2.10592 A5 2.09489 0.00000 0.00000 -0.00004 -0.00004 2.09485 A6 1.78509 0.00000 0.00000 -0.00008 -0.00008 1.78500 A7 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 A8 1.47741 0.00001 0.00000 0.00016 0.00016 1.47758 A9 1.82350 0.00000 0.00000 -0.00006 -0.00006 1.82344 A10 0.89555 -0.00001 0.00000 0.00007 0.00007 0.89562 A11 2.12980 0.00000 0.00000 0.00007 0.00007 2.12987 A12 2.05799 0.00000 0.00000 -0.00007 -0.00007 2.05793 A13 2.07117 0.00000 0.00000 -0.00002 -0.00002 2.07115 A14 2.09491 0.00000 0.00000 -0.00006 -0.00006 2.09485 A15 2.10589 0.00000 0.00000 0.00004 0.00004 2.10592 A16 1.78505 0.00000 0.00000 -0.00005 -0.00005 1.78500 A17 1.99815 0.00000 0.00000 0.00001 0.00001 1.99816 A18 1.82349 0.00000 0.00000 -0.00005 -0.00005 1.82344 A19 1.47743 0.00001 0.00000 0.00014 0.00014 1.47758 A20 0.89551 -0.00001 0.00000 0.00011 0.00011 0.89562 A21 1.90449 0.00000 0.00000 -0.00004 -0.00004 1.90445 A22 1.58483 0.00000 0.00000 -0.00039 -0.00039 1.58444 A23 1.59324 0.00001 0.00000 0.00030 0.00030 1.59354 A24 2.09410 0.00000 0.00000 0.00005 0.00005 2.09416 A25 2.09530 0.00000 0.00000 0.00000 0.00000 2.09531 A26 2.00996 0.00000 0.00000 -0.00001 -0.00001 2.00995 A27 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A28 1.59330 0.00001 0.00000 0.00024 0.00024 1.59354 A29 1.58475 0.00000 0.00000 -0.00032 -0.00032 1.58444 A30 2.09529 0.00000 0.00000 0.00002 0.00002 2.09531 A31 2.09412 0.00000 0.00000 0.00003 0.00003 2.09416 A32 2.00997 0.00000 0.00000 -0.00002 -0.00002 2.00995 A33 0.78036 -0.00001 0.00000 -0.00007 -0.00007 0.78030 A34 0.78029 -0.00001 0.00000 0.00001 0.00001 0.78030 D1 2.80281 -0.00001 0.00000 0.00003 0.00003 2.80284 D2 0.11421 0.00000 0.00000 0.00003 0.00003 0.11424 D3 -1.89151 0.00000 0.00000 0.00018 0.00018 -1.89132 D4 -0.57848 -0.00001 0.00000 -0.00006 -0.00006 -0.57854 D5 3.01610 0.00000 0.00000 -0.00006 -0.00006 3.01604 D6 1.01039 0.00000 0.00000 0.00009 0.00009 1.01048 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.90364 0.00000 0.00000 0.00011 0.00011 -2.90353 D9 2.90360 0.00000 0.00000 -0.00007 -0.00007 2.90353 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 1.86924 0.00001 0.00000 -0.00002 -0.00002 1.86923 D12 -1.70178 0.00000 0.00000 -0.00003 -0.00003 -1.70181 D13 -0.86321 0.00000 0.00000 -0.00015 -0.00015 -0.86336 D14 -2.99714 0.00000 0.00000 -0.00004 -0.00004 -2.99717 D15 1.27558 0.00000 0.00000 -0.00003 -0.00003 1.27555 D16 1.23555 0.00000 0.00000 -0.00010 -0.00010 1.23545 D17 -0.89838 0.00000 0.00000 0.00001 0.00001 -0.89837 D18 -2.90885 0.00000 0.00000 0.00003 0.00003 -2.90883 D19 -3.05906 0.00000 0.00000 -0.00004 -0.00004 -3.05910 D20 1.09020 0.00000 0.00000 0.00008 0.00008 1.09027 D21 -0.92027 0.00000 0.00000 0.00009 0.00009 -0.92019 D22 -2.82723 0.00000 0.00000 0.00004 0.00004 -2.82719 D23 -3.01613 0.00000 0.00000 0.00009 0.00009 -3.01604 D24 0.57843 0.00001 0.00000 0.00011 0.00011 0.57854 D25 -1.01044 0.00000 0.00000 -0.00003 -0.00003 -1.01048 D26 -0.11424 0.00000 0.00000 0.00000 0.00000 -0.11424 D27 -2.80286 0.00001 0.00000 0.00002 0.00002 -2.80285 D28 1.89145 0.00000 0.00000 -0.00013 -0.00013 1.89132 D29 -1.86907 -0.00001 0.00000 -0.00016 -0.00016 -1.86923 D30 1.70193 0.00000 0.00000 -0.00012 -0.00012 1.70181 D31 0.86353 0.00000 0.00000 -0.00018 -0.00018 0.86336 D32 -1.27525 0.00000 0.00000 -0.00030 -0.00030 -1.27555 D33 2.99745 0.00000 0.00000 -0.00028 -0.00028 2.99717 D34 3.05938 0.00000 0.00000 -0.00029 -0.00029 3.05909 D35 0.92060 0.00000 0.00000 -0.00041 -0.00041 0.92019 D36 -1.08988 0.00000 0.00000 -0.00039 -0.00039 -1.09027 D37 -1.23521 0.00000 0.00000 -0.00024 -0.00024 -1.23545 D38 2.90919 0.00000 0.00000 -0.00036 -0.00036 2.90883 D39 0.89871 0.00000 0.00000 -0.00034 -0.00034 0.89837 D40 2.82767 0.00000 0.00000 -0.00048 -0.00048 2.82719 D41 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D42 1.80070 0.00001 0.00000 0.00048 0.00048 1.80117 D43 -1.78978 0.00000 0.00000 0.00058 0.00058 -1.78920 D44 1.78951 0.00000 0.00000 -0.00031 -0.00031 1.78920 D45 -2.69280 0.00001 0.00000 -0.00001 -0.00001 -2.69281 D46 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D47 -1.80100 -0.00001 0.00000 -0.00018 -0.00018 -1.80117 D48 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D49 2.69259 -0.00001 0.00000 0.00022 0.00022 2.69281 D50 2.08849 0.00001 0.00000 0.00014 0.00014 2.08863 D51 -1.48139 0.00000 0.00000 0.00028 0.00028 -1.48111 D52 -2.08835 -0.00001 0.00000 -0.00028 -0.00028 -2.08863 D53 1.48150 0.00000 0.00000 -0.00039 -0.00039 1.48111 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001238 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-8.219250D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4071 -DE/DX = 0.0 ! ! R4 R(2,4) 1.084 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,11) 2.2718 -DE/DX = 0.0 ! ! R7 R(4,14) 3.0715 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3831 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R11 R(7,10) 1.084 -DE/DX = 0.0 ! ! R12 R(7,12) 2.2717 -DE/DX = 0.0 ! ! R13 R(10,15) 3.0716 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3861 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0842 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0842 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6688 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.0293 -DE/DX = 0.0 ! ! A3 A(3,1,6) 117.9139 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.6593 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.0285 -DE/DX = 0.0 ! ! A6 A(1,2,11) 102.2778 -DE/DX = 0.0 ! ! A7 A(4,2,5) 114.4849 -DE/DX = 0.0 ! ! A8 A(4,2,11) 84.6495 -DE/DX = 0.0 ! ! A9 A(5,2,11) 104.4788 -DE/DX = 0.0 ! ! A10 A(2,4,14) 51.3111 -DE/DX = 0.0 ! ! A11 A(1,6,7) 122.0286 -DE/DX = 0.0 ! ! A12 A(1,6,8) 117.9143 -DE/DX = 0.0 ! ! A13 A(7,6,8) 118.6692 -DE/DX = 0.0 ! ! A14 A(6,7,9) 120.0294 -DE/DX = 0.0 ! ! A15 A(6,7,10) 120.6584 -DE/DX = 0.0 ! ! A16 A(6,7,12) 102.2759 -DE/DX = 0.0 ! ! A17 A(9,7,10) 114.4854 -DE/DX = 0.0 ! ! A18 A(9,7,12) 104.4785 -DE/DX = 0.0 ! ! A19 A(10,7,12) 84.6507 -DE/DX = 0.0 ! ! A20 A(7,10,15) 51.309 -DE/DX = 0.0 ! ! A21 A(2,11,12) 109.119 -DE/DX = 0.0 ! ! A22 A(2,11,13) 90.8038 -DE/DX = 0.0 ! ! A23 A(2,11,14) 91.2859 -DE/DX = 0.0 ! ! A24 A(12,11,13) 119.9833 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.052 -DE/DX = 0.0 ! ! A26 A(13,11,14) 115.1622 -DE/DX = 0.0 ! ! A27 A(7,12,11) 109.1186 -DE/DX = 0.0 ! ! A28 A(7,12,15) 91.2891 -DE/DX = 0.0 ! ! A29 A(7,12,16) 90.7997 -DE/DX = 0.0 ! ! A30 A(11,12,15) 120.051 -DE/DX = 0.0 ! ! A31 A(11,12,16) 119.9844 -DE/DX = 0.0 ! ! A32 A(15,12,16) 115.1627 -DE/DX = 0.0 ! ! A33 A(4,14,11) 44.7115 -DE/DX = 0.0 ! ! A34 A(10,15,12) 44.7073 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 160.5893 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 6.5437 -DE/DX = 0.0 ! ! D3 D(3,1,2,11) -108.3753 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -33.1445 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 172.8099 -DE/DX = 0.0 ! ! D6 D(6,1,2,11) 57.8909 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.001 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -166.3662 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 166.3641 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.0011 -DE/DX = 0.0 ! ! D11 D(1,2,4,14) 107.0998 -DE/DX = 0.0 ! ! D12 D(5,2,4,14) -97.5048 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -49.4581 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -171.7233 -DE/DX = 0.0 ! ! D15 D(1,2,11,14) 73.0852 -DE/DX = 0.0 ! ! D16 D(4,2,11,12) 70.7916 -DE/DX = 0.0 ! ! D17 D(4,2,11,13) -51.4735 -DE/DX = 0.0 ! ! D18 D(4,2,11,14) -166.6651 -DE/DX = 0.0 ! ! D19 D(5,2,11,12) -175.2711 -DE/DX = 0.0 ! ! D20 D(5,2,11,13) 62.4638 -DE/DX = 0.0 ! ! D21 D(5,2,11,14) -52.7277 -DE/DX = 0.0 ! ! D22 D(2,4,14,11) -161.9885 -DE/DX = 0.0 ! ! D23 D(1,6,7,9) -172.8116 -DE/DX = 0.0 ! ! D24 D(1,6,7,10) 33.1415 -DE/DX = 0.0 ! ! D25 D(1,6,7,12) -57.8941 -DE/DX = 0.0 ! ! D26 D(8,6,7,9) -6.5453 -DE/DX = 0.0 ! ! D27 D(8,6,7,10) -160.5922 -DE/DX = 0.0 ! ! D28 D(8,6,7,12) 108.3722 -DE/DX = 0.0 ! ! D29 D(6,7,10,15) -107.0898 -DE/DX = 0.0 ! ! D30 D(9,7,10,15) 97.5136 -DE/DX = 0.0 ! ! D31 D(6,7,12,11) 49.4768 -DE/DX = 0.0 ! ! D32 D(6,7,12,15) -73.0666 -DE/DX = 0.0 ! ! D33 D(6,7,12,16) 171.7413 -DE/DX = 0.0 ! ! D34 D(9,7,12,11) 175.2897 -DE/DX = 0.0 ! ! D35 D(9,7,12,15) 52.7462 -DE/DX = 0.0 ! ! D36 D(9,7,12,16) -62.4458 -DE/DX = 0.0 ! ! D37 D(10,7,12,11) -70.7722 -DE/DX = 0.0 ! ! D38 D(10,7,12,15) 166.6844 -DE/DX = 0.0 ! ! D39 D(10,7,12,16) 51.4923 -DE/DX = 0.0 ! ! D40 D(7,10,15,12) 162.0137 -DE/DX = 0.0 ! ! D41 D(2,11,12,7) -0.0102 -DE/DX = 0.0 ! ! D42 D(2,11,12,15) 103.1724 -DE/DX = 0.0 ! ! D43 D(2,11,12,16) -102.5469 -DE/DX = 0.0 ! ! D44 D(13,11,12,7) 102.5313 -DE/DX = 0.0 ! ! D45 D(13,11,12,15) -154.2861 -DE/DX = 0.0 ! ! D46 D(13,11,12,16) -0.0053 -DE/DX = 0.0 ! ! D47 D(14,11,12,7) -103.1896 -DE/DX = 0.0 ! ! D48 D(14,11,12,15) -0.007 -DE/DX = 0.0 ! ! D49 D(14,11,12,16) 154.2738 -DE/DX = 0.0 ! ! D50 D(12,11,14,4) 119.6617 -DE/DX = 0.0 ! ! D51 D(13,11,14,4) -84.8777 -DE/DX = 0.0 ! ! D52 D(11,12,15,10) -119.6538 -DE/DX = 0.0 ! ! D53 D(16,12,15,10) 84.8838 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RB3LYP|6-31G(d)|C6H10|AAC211|24-Oc t-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-1.3226312913,0.7036611719,-0.290 3173258|C,-0.4467777809,1.4371108364,0.4893538907|H,-1.8703039233,1.21 35680565,-1.0816254038|H,-0.126496901,1.0683187824,1.4570852829|H,-0.3 93777937,2.517476914,0.3787414623|C,-1.3227327446,-0.7034579584,-0.290 3451493|C,-0.4469640572,-1.4370514946,0.4892879463|H,-1.870492219,-1.2 132603525,-1.0816600093|H,-0.3941208804,-2.5174244961,0.378672047|H,-0 .126588738,-1.0682970214,1.4570007832|C,1.576673512,0.6929041417,-0.22 66449|C,1.5765093988,-0.6931462504,-0.2268461979|H,2.0756834839,1.2355 979337,0.5711591455|H,1.473703376,1.2359900702,-1.1593195213|H,1.47329 65482,-1.2359189717,-1.1596741772|H,2.0754591539,-1.2362073619,0.57074 41267||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5438966|RMSD=4.613e- 009|RMSF=1.904e-005|ZeroPoint=0.140577|Thermal=0.1469936|Dipole=0.1553 174,-0.0000384,0.002551|DipoleDeriv=-0.1911341,0.094522,0.1413616,-0.0 945777,-0.0029181,-0.0457621,0.100965,-0.2132907,0.0122287,0.0865994,- 0.0494215,0.0233466,0.0157492,0.0897816,-0.0343942,0.0079046,0.0392751 ,0.024848,0.0382177,0.0214406,-0.0792509,0.0472216,0.0059688,0.0534962 ,-0.1300468,0.0846886,-0.0289363,0.0506299,0.0253467,-0.0463658,0.0235 718,-0.0071047,0.0642841,-0.0232046,0.0136191,-0.0569374,0.0734124,0.0 448393,-0.016572,-0.0078159,-0.1232577,-0.001149,-0.0025755,-0.0189283 ,0.0559908,-0.1911262,-0.0945182,0.1413559,0.0945946,-0.0029212,0.0457 364,0.1010003,0.2132944,0.0122296,0.0866066,0.0494104,0.0233474,-0.015 7316,0.0897777,0.034393,0.0079268,-0.0393175,0.0248401,0.0382073,-0.02 1443,-0.0792576,-0.0472215,0.0059839,-0.0534822,-0.1300591,-0.0846675, -0.0289369,0.0734131,-0.0448645,-0.0165723,0.0077888,-0.1232492,0.0011 49,-0.0025753,0.0189321,0.0559945,0.0506038,-0.0253455,-0.0463792,-0.0 235904,-0.0070946,-0.0642803,-0.0232075,-0.0136121,-0.056937,-0.132807 3,-0.0438026,0.0528025,0.0867853,0.0371699,-0.0061814,0.1055975,-0.044 975,0.0706262,-0.1328285,0.0438614,0.0528043,-0.0867699,0.0372001,0.00 61534,0.1054804,0.04497,0.0706438,0.0365185,-0.0823792,-0.0612977,-0.0 634312,0.003034,-0.0293319,-0.0440287,-0.0310083,-0.0266138,0.0385622, -0.0060374,-0.0140159,-0.0366157,-0.0026862,0.0471754,-0.014592,0.0570 939,-0.0512166,0.0385625,0.0059994,-0.0140358,0.0365938,-0.0026773,-0. 0471526,-0.0145916,-0.0570815,-0.0512578,0.0365625,0.0823922,-0.061271 1,0.0634488,0.0029929,0.0293462,-0.0439935,0.0310077,-0.0265658|Polar= 76.0840509,0.0003327,80.7407479,6.7950516,0.0008587,50.5248995|PG=C01 [X(C6H10)]|NImag=1||0.39114044,0.03046781,0.66678640,0.28464150,-0.022 20145,0.47257401,-0.16766415,-0.05468800,-0.12176191,0.23197112,-0.116 07781,-0.18775074,-0.09118605,0.12420243,0.66422687,-0.14189997,-0.077 36392,-0.19602354,0.24781417,-0.02356403,0.55077840,-0.11499968,0.0577 4420,-0.10934066,-0.00306195,0.01039230,-0.01622874,0.11401913,0.06019 524,-0.11748865,0.09510756,-0.00855835,0.01005435,-0.01543392,-0.06635 166,0.12480874,-0.11172173,0.09874767,-0.19190484,-0.01070083,0.008781 74,-0.01222283,0.12459242,-0.10154941,0.20044802,-0.01030084,0.0006900 6,-0.02342773,-0.04585031,0.02458736,-0.08094532,0.00229909,-0.0033815 7,-0.00611303,0.06670796,-0.00166154,0.01436406,-0.01325341,0.02068702 ,-0.09275307,0.09153277,-0.00318728,-0.00095970,-0.00076043,-0.0291833 3,0.09268244,-0.00281563,0.01143018,-0.00971714,-0.09560270,0.09242685 ,-0.28073858,-0.00312499,-0.00176264,0.00121277,0.09462815,-0.09947516 ,0.29166395,0.00294151,-0.02392871,0.00361074,-0.03850508,-0.01041343, -0.00903068,-0.00262090,0.00082121,0.00331667,0.00117004,0.00865046,-0 .00081533,0.03611120,0.00215625,-0.01202640,0.00389626,-0.01851431,-0. 33663262,0.03401164,0.00061522,0.00097094,-0.00092875,-0.00077378,-0.0 0721035,-0.00033041,0.01923552,0.35538749,0.00072259,-0.01854239,0.003 87733,-0.01114784,0.03368126,-0.05472985,0.00268509,-0.00020895,-0.001 01653,0.00130541,0.02668442,0.00025710,0.01059557,-0.03521860,0.050350 01,-0.07698551,-0.01736494,-0.03222424,0.01674357,-0.01739949,0.003510 71,0.00263528,0.01804284,-0.00012231,-0.00461403,0.00159748,0.00186032 ,0.00052020,-0.00295699,-0.00454592,0.39114241,0.01733136,-0.31155240, 0.03439812,-0.06783988,-0.03488742,-0.02076652,0.00183136,-0.01247752, -0.00431980,0.00769938,-0.00331045,-0.00156266,-0.00017424,0.00042667, -0.00196029,-0.03043495,0.66679086,-0.03222876,-0.03440157,-0.10432219 ,0.02063376,-0.01640844,0.01272437,0.00077703,0.02488573,0.00157794,0. 00019918,0.00108783,0.00098274,-0.00727013,-0.00111234,0.00173317,0.28 464581,0.02217213,0.47256630,0.01675564,0.06783233,0.02063890,-0.05267 712,-0.00583440,-0.00670437,0.00591179,-0.00166358,-0.00289324,0.00665 581,-0.00238586,-0.00316644,-0.00057284,0.00014405,-0.00099736,-0.1676 4523,0.05468841,-0.12174779,0.23195140,0.01739262,-0.03490115,0.016403 44,0.00584147,-0.00414713,0.00532736,-0.00078066,-0.00551538,0.0003821 0,-0.00083461,-0.00065227,0.00072581,0.00158978,0.00010840,-0.00023362 ,0.11607873,-0.18777879,0.09119926,-0.12413920,0.66427112,0.00351303,0 .02076052,0.01272408,-0.00670113,-0.00532662,-0.00390208,-0.00241613,- 0.00172127,0.00275373,0.00053230,-0.00292959,0.00027292,0.00053281,-0. 00037902,-0.00134030,-0.14188819,0.07738473,-0.19601243,0.24782972,0.0 2353753,0.55075978,0.00263253,-0.00183270,0.00077370,0.00591161,0.0007 7909,-0.00241581,-0.00208135,0.00001808,0.00219717,-0.00060309,-0.0001 0629,0.00031381,0.00024484,0.00003431,-0.00016499,-0.11502005,-0.05774 393,-0.10935747,-0.00306364,-0.01039014,-0.01622704,0.11404265,-0.0180 4520,-0.01247353,-0.02488602,0.00166188,-0.00551567,0.00172147,-0.0000 1766,0.00112350,0.00032235,0.00016570,0.00012587,-0.00016145,-0.001464 38,-0.00073759,-0.00070601,-0.06019406,-0.11746592,-0.09508841,0.00856 089,0.01005478,0.01543673,0.06635134,0.12478280,-0.00012241,0.00431887 ,0.00157712,-0.00289306,-0.00038191,0.00275386,0.00219724,-0.00032267, -0.00036416,0.00048243,0.00041289,-0.00015903,-0.00021858,0.00009632,0 .00014486,-0.11173992,-0.09872766,-0.19190830,-0.01070126,-0.00877983, -0.01222212,0.12461094,0.10152833,0.20045076,0.00052002,0.00017386,-0. 00727033,-0.00057271,-0.00158976,0.00053295,0.00024497,0.00146435,-0.0 0021850,-0.00047920,0.00005486,0.00040102,0.00065424,-0.00010762,0.000 00210,0.00294464,0.02392752,0.00361058,-0.03850120,0.01037061,-0.00903 578,-0.00262088,-0.00082093,0.00331667,0.03610662,0.00295686,0.0004259 9,0.00111333,-0.00014390,0.00010860,0.00037904,-0.00003441,-0.00073778 ,-0.00009636,-0.00011237,0.00028014,0.00009219,0.00010752,-0.00008003, 0.00002796,-0.00215877,-0.01202903,-0.00389702,0.01847102,-0.33663784, -0.03401161,-0.00061462,0.00097104,0.00092826,-0.01918889,0.35539394,- 0.00454539,0.00196127,0.00173377,-0.00099753,0.00023383,-0.00134042,-0 .00016489,0.00070591,0.00014490,0.00042673,0.00015668,0.00049700,0.000 00212,-0.00002798,0.00031382,0.00072575,0.01854052,0.00387767,-0.01115 352,-0.03368038,-0.05472992,0.00268514,0.00020855,-0.00101658,0.010600 67,0.03521849,0.05034891,-0.00461465,-0.00769801,0.00019930,0.00665530 ,0.00083360,0.00053258,-0.00060308,-0.00016563,0.00048238,0.00066673,0 .00028372,-0.00012333,-0.00047920,0.00011244,0.00042680,-0.01030121,-0 .00068813,-0.02342584,-0.04586635,-0.02459932,-0.08097062,0.00229981,0 .00338139,-0.00611271,0.00116877,0.00077270,0.00130164,0.06672552,-0.0 0159706,-0.00330852,-0.00108774,0.00238420,-0.00065285,0.00292963,0.00 010629,0.00012592,-0.00041290,-0.00028388,-0.00181311,-0.00087357,-0.0 0005474,0.00028014,-0.00015675,0.00166645,0.01436361,0.01325753,-0.020 69937,-0.09274828,-0.09152458,0.00318689,-0.00096078,0.00076141,-0.008 65248,-0.00720903,-0.02668404,0.02919229,0.09267633,0.00186057,0.00156 243,0.00098256,-0.00316687,-0.00072551,0.00027298,0.00031392,0.0001614 1,-0.00015909,-0.00012330,0.00087349,0.00048606,0.00040112,-0.00009228 ,0.00049690,-0.00281772,-0.01142934,-0.00971679,-0.09562641,-0.0924142 6,-0.28073066,-0.00312497,0.00176288,0.00121313,-0.00081517,0.00033067 ,0.00025735,0.09465236,0.09946252,0.29165654,-0.03265073,-0.03934398,- 0.01445048,0.05688597,-0.01217690,-0.00045234,-0.00161337,-0.00030798, 0.00116324,-0.01308843,0.00459421,0.00700699,0.00090944,-0.00040938,0. 00069763,-0.01353064,0.03169450,-0.01119702,0.02930274,-0.00496619,0.0 0183502,-0.00101144,0.00040578,0.00076780,-0.00107111,0.00011795,0.001 15567,-0.00361658,-0.00154367,0.00265084,0.15570807,0.02459665,0.04330 824,0.02009727,-0.06935792,-0.00884367,0.00143531,0.00205248,0.0002817 4,-0.00167614,0.00821745,-0.00246051,-0.00541488,0.00541123,-0.0002393 6,-0.00408096,0.01628955,-0.04527466,0.01805952,-0.06118597,-0.0037402 9,-0.00166721,0.00241457,-0.00025643,-0.00142166,0.00016336,-0.0002432 1,-0.00089494,0.00704275,0.00173477,-0.00452196,0.12003412,0.66809282, 0.00486801,0.01048384,0.00405757,-0.01843236,0.00413501,-0.01348183,0. 00044371,0.00012415,-0.00070226,0.01076049,-0.00301686,-0.00568286,-0. 00131245,0.00059091,0.00029756,0.00080315,-0.01149622,0.00621291,-0.01 133572,0.00285332,-0.00295148,0.00047098,-0.00004892,-0.00020903,0.000 46666,0.00009485,-0.00046183,0.00217316,0.00119618,-0.00072788,0.16909 900,-0.04265100,0.59501218,-0.01353948,-0.03170070,-0.01120165,0.02931 639,0.00496120,0.00183837,-0.00101222,-0.00040573,0.00076820,-0.003618 48,0.00154469,0.00265175,-0.00107120,-0.00011794,0.00115586,-0.0326517 1,0.03935927,-0.01445239,0.05690309,0.01216673,-0.00045794,-0.00161312 ,0.00030816,0.00116324,0.00090792,0.00040921,0.00069879,-0.01308942,-0 .00459268,0.00700897,-0.07313255,0.04346361,-0.01203712,0.15568343,-0. 01629322,-0.04526808,-0.01806055,0.06118133,-0.00374931,0.00167237,-0. 00241488,-0.00025608,0.00142178,-0.00704321,0.00173640,0.00452133,-0.0 0016292,-0.00024321,0.00089458,-0.02458780,0.04330827,-0.02009319,0.06 935024,-0.00885618,-0.00144140,-0.00205187,0.00028192,0.00167579,-0.00 541219,-0.00023879,0.00408100,-0.00821457,-0.00245818,0.00541411,-0.04 353548,-0.37982149,0.01502416,-0.11995548,0.66812423,0.00080182,0.0114 8977,0.00621068,-0.01132587,-0.00284871,-0.00295261,0.00047070,0.00004 886,-0.00020896,0.00217178,-0.00119568,-0.00072738,0.00046548,-0.00009 484,-0.00046105,0.00486428,-0.01047842,0.00405385,-0.01842514,-0.00413 509,-0.01348224,0.00044316,-0.00012434,-0.00070175,-0.00131311,-0.0005 9031,0.00029814,0.01076096,0.00301556,-0.00568301,-0.01204875,-0.01511 174,-0.10492539,0.16912369,0.04264562,0.59501084,0.00156602,0.00397980 ,0.00267133,-0.01365655,-0.00119808,-0.00364145,0.00030417,0.00015453, -0.00019854,0.00011535,-0.00078898,-0.00047061,0.00005728,0.00036469,- 0.00021218,0.00049522,-0.00491406,0.00195245,-0.00532904,0.00032141,-0 .00039103,0.00030080,0.00004711,-0.00016007,0.00002172,-0.00004260,0.0 0000899,0.00037739,-0.00003082,-0.00020259,-0.08687365,-0.08077343,-0. 11086853,0.00555923,0.00918971,-0.00031483,0.09552296,-0.00039113,-0.0 0085319,-0.00019617,0.00258831,0.00102355,0.00023425,-0.00006277,0.000 03514,0.00008002,-0.00003923,0.00014626,0.00037633,0.00001391,-0.00009 747,0.00012110,0.00028074,0.00085263,-0.00025747,0.00094271,-0.0007359 6,-0.00028639,-0.00005388,-0.00003232,0.00005206,-0.00016606,0.0000535 2,0.00013787,-0.00015534,-0.00002601,0.00010053,-0.06997915,-0.1210278 2,-0.09807460,-0.01394870,-0.01410158,-0.02598902,0.07276435,0.1293658 3,-0.00064528,-0.00248618,-0.00099187,0.00717945,0.00109987,0.00072082 ,-0.00017902,-0.00002582,0.00031521,0.00070861,-0.00007062,0.00109245, -0.00047662,0.00006269,0.00006536,-0.00065101,0.00273761,-0.00108542,0 .00336701,0.00039294,0.00019464,-0.00013104,0.00004900,0.00009392,0.00 004786,0.00005837,-0.00004205,-0.00033549,-0.00008860,0.00012656,-0.10 804822,-0.09725273,-0.21027023,-0.00078882,-0.00209519,0.00363045,0.11 105686,0.11176212,0.21902550,0.00277377,0.00582632,0.00386903,-0.01438 023,-0.00133576,0.00795671,0.00010554,0.00010411,-0.00027247,-0.000232 79,0.00003653,-0.00008483,0.00076420,0.00007563,-0.00046846,0.00192841 ,-0.00492893,0.00131980,-0.00578711,-0.00058987,-0.00047509,0.00017170 ,-0.00008133,-0.00011932,-0.00014550,-0.00009928,-0.00006318,0.0007945 4,0.00016608,-0.00045555,-0.02754867,-0.00180091,-0.03427793,0.0057732 1,0.00736928,-0.00050345,-0.00019961,0.00849334,-0.01150007,0.03457540 ,-0.00091755,-0.00077536,-0.00061037,0.00244127,0.00089160,-0.00235815 ,-0.00004054,0.00008912,0.00006009,0.00021074,-0.00013244,0.00009423,0 .00003183,0.00000768,-0.00001028,-0.00016736,0.00066170,-0.00020852,0. 00094389,-0.00063674,0.00004354,-0.00009410,-0.00002200,-0.00000007,-0 .00017085,0.00003226,0.00015366,0.00007379,-0.00001726,-0.00001415,0.0 0692851,-0.12337348,0.12339294,0.00545003,-0.01403636,0.02858230,-0.00 001804,0.00887900,-0.01409316,-0.01362347,0.13184703,-0.00151641,-0.00 147180,0.00069162,0.00281572,0.00002546,-0.00234302,0.00015497,0.00001 251,0.00000906,-0.00001759,-0.00022347,0.00029400,0.00015981,-0.000421 37,-0.00003691,-0.00025954,0.00154873,-0.00038326,0.00091853,-0.000452 09,0.00028947,-0.00004957,-0.00002757,0.00002304,-0.00000871,-0.000006 20,0.00009079,-0.00025252,-0.00008850,0.00013927,-0.03660831,0.1292894 4,-0.27399266,-0.00078516,-0.00372465,0.00419460,-0.00042903,0.0109362 3,-0.01510696,0.03550959,-0.13473628,0.28328690,0.00192837,0.00492590, 0.00131829,-0.00578308,0.00059019,-0.00047557,0.00017151,0.00008136,-0 .00011913,0.00079431,-0.00016632,-0.00045503,-0.00014536,0.00009921,-0 .00006320,0.00277172,-0.00582500,0.00386849,-0.01437522,0.00133694,0.0 0795934,0.00010532,-0.00010409,-0.00027238,0.00076413,-0.00007559,-0.0 0046849,-0.00023371,-0.00003674,-0.00008434,0.00576801,-0.00736873,-0. 00051004,-0.02756296,0.00176723,-0.03433623,0.00584400,-0.00119983,-0. 00204464,-0.00443542,0.00081125,0.00160921,0.03459105,0.00016711,0.000 66041,0.00020815,-0.00094203,-0.00063637,-0.00004368,0.00009407,-0.000 02203,0.00000012,-0.00007399,-0.00001725,0.00001433,0.00017074,0.00003 218,-0.00015357,0.00091731,-0.00077415,0.00060917,-0.00243752,0.000891 49,0.00235775,0.00004048,0.00008916,-0.00006010,-0.00003183,0.00000750 ,0.00001046,-0.00021106,-0.00013256,-0.00009419,-0.00545745,-0.0140252 8,-0.02858876,-0.00695714,-0.12329718,-0.12333832,0.00185678,-0.005185 91,-0.00013037,-0.00081012,0.00177023,0.00042459,0.01365300,0.13175966 ,-0.00025997,-0.00154858,-0.00038305,0.00091821,0.00045142,0.00028958, -0.00004949,0.00002754,0.00002301,-0.00025253,0.00008854,0.00013915,-0 .00000859,0.00000620,0.00009067,-0.00151599,0.00147190,0.00069202,0.00 281510,-0.00002533,-0.00234375,0.00015510,-0.00001251,0.00000906,0.000 15983,0.00042115,-0.00003708,-0.00001729,0.00022361,0.00029395,-0.0007 8569,0.00371888,0.00418661,-0.03666822,-0.12923447,-0.27406498,-0.0012 4147,0.00108331,0.00188669,0.00160978,-0.00042487,0.00095821,0.0355739 0,0.13468103,0.28336452,0.00049673,0.00491675,0.00195421,-0.00533279,- 0.00032054,-0.00039125,0.00030107,-0.00004721,-0.00016031,0.00037788,0 .00003062,-0.00020315,0.00002162,0.00004268,0.00000890,0.00156693,-0.0 0398268,0.00267230,-0.01366275,0.00120169,-0.00363928,0.00030431,-0.00 015460,-0.00019860,0.00005757,-0.00036483,-0.00021250,0.00011613,0.000 78923,-0.00047085,0.00556293,-0.00919882,-0.00031101,-0.08685211,0.080 81384,-0.11083446,-0.00410529,0.00091272,0.00244041,0.00584255,-0.0018 5940,-0.00124101,-0.00020268,0.00002165,-0.00043267,0.09550788,-0.0002 8039,0.00085293,0.00025763,-0.00094352,-0.00073614,0.00028638,0.000053 94,-0.00003231,-0.00005208,0.00015527,-0.00002603,-0.00010048,0.000166 21,0.00005353,-0.00013791,0.00039126,-0.00085341,0.00019580,-0.0025876 4,0.00102422,-0.00023313,0.00006277,0.00003517,-0.00008003,-0.00001395 ,-0.00009729,-0.00012091,0.00003938,0.00014581,-0.00037634,0.01394509, -0.01411139,0.02598101,0.07001546,-0.12112439,0.09812436,-0.00091238,0 .00170433,0.00008008,0.00119837,-0.00518499,-0.00108502,-0.00848878,0. 00888010,-0.01092783,-0.07280110,0.12946986,-0.00065197,-0.00273865,-0 .00108611,0.00336879,-0.00039417,0.00019474,-0.00013116,-0.00004899,0. 00009403,-0.00033557,0.00008860,0.00012683,0.00004806,-0.00005842,-0.0 0004214,-0.00064519,0.00248719,-0.00099260,0.00718200,-0.00110116,0.00 072038,-0.00017913,0.00002592,0.00031522,-0.00047675,-0.00006281,0.000 06553,0.00070862,0.00007024,0.00109212,-0.00078537,0.00209278,0.003638 63,-0.10801756,0.09729873,-0.21019116,0.00244070,-0.00008018,0.0003449 3,-0.00204457,0.00012909,0.00188584,-0.01150018,0.01410337,-0.01510460 ,0.11101928,-0.11181152,0.21893836||0.00001833,0.00000305,0.00000213,- 0.00005923,0.00001773,0.00000399,0.00000227,-0.00000030,-0.00000185,0. 00002553,-0.00000753,-0.00002112,0.00000235,-0.00000001,0.00000189,0.0 0001847,-0.00000262,0.00000028,-0.00005913,-0.00001977,0.00000596,0.00 000234,0.00000024,-0.00000189,0.00000277,0.00000002,0.00000237,0.00002 568,0.00000911,-0.00002264,0.00004151,-0.00002121,-0.00000479,0.000043 80,0.00002000,-0.00000552,-0.00000688,0.00000046,0.00000564,-0.0000243 8,0.00000052,0.00001473,-0.00002725,0.00000132,0.00001584,-0.00000619, -0.00000100,0.00000498|||@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 14:23:22 2013.