Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3672. 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=H:\Y3C Physical\DAlder\dalder_ts_qst3.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 0.43474 1.39067 -0.02646 C 0.43474 0.57914 1.03966 C 0.43474 -0.8923 1.03966 C 0.43474 -1.70383 -0.02646 C -2.29225 -3.13003 -2.8711 C -2.95147 -4.12131 -2.2873 H 0.43475 2.47036 0.08899 H 0.43474 1.01511 -1.04675 H 0.43475 1.03706 2.02842 H 0.43473 -1.35022 2.02842 H 0.43473 -2.78351 0.08899 H 0.43474 -1.32826 -1.04675 H -1.30982 -3.26705 -3.34254 H -2.68439 -2.10544 -2.92239 H -2.55932 -5.1459 -2.236 H -3.93391 -3.9843 -1.81588 Add virtual bond connecting atoms H13 and H12 Dist= 6.57D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.527 0.10334 0.00044 C 0.66622 1.33309 -0.00004 C -0.66626 1.33307 -0.00028 C -1.52701 0.1033 0.00011 C -0.78081 -1.25817 0.00029 C 0.78085 -1.25815 -0.00057 H 2.19831 0.15413 0.87036 H 2.1997 0.15448 -0.86838 H 1.19847 2.28422 -0.00017 H -1.19853 2.28418 -0.00063 H -2.1988 0.15443 0.86963 H -2.19923 0.15406 -0.86911 H -1.12122 -1.83142 -0.86852 H -1.12041 -1.8308 0.86981 H 1.12043 -1.8302 -0.87049 H 1.12131 -1.83195 0.86784 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.05882 -1.17647 0. C 2.05882 -1.988 1.06612 C 2.05882 -3.45944 1.06612 C 2.05882 -4.27097 0. C 3.64819 -3.30413 -1.0356 C 3.60779 -1.98012 -0.97717 H 2.05883 -0.09679 0.11546 H 2.05882 -1.55204 -1.02029 H 2.05883 -1.53008 2.05488 H 2.05881 -3.91736 2.05488 H 2.05881 -5.35066 0.11546 H 2.05882 -3.89541 -1.02029 H 3.5878 -3.8587 -1.98164 H 3.74475 -3.93506 -0.14184 H 3.51121 -1.34919 -1.87092 H 3.66819 -1.42555 -0.03114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3398 1.3398 1.5011 calculate D2E/DX2 analyti! ! R2 R(1,6) 2.0 6.8527 1.5525 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.0858 1.0858 1.1 calculate D2E/DX2 analyti! ! R4 R(1,8) 1.0872 1.0872 1.1 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.4714 1.4714 1.3325 calculate D2E/DX2 analyti! ! R6 R(2,9) 1.0897 1.0897 1.0899 calculate D2E/DX2 analyti! ! R7 R(3,4) 1.3398 1.3398 1.5011 calculate D2E/DX2 analyti! ! R8 R(3,10) 1.0897 1.0897 1.0899 calculate D2E/DX2 analyti! ! R9 R(4,5) 2.1292 4.1908 1.5526 calculate D2E/DX2 analyti! ! R10 R(4,11) 1.0858 1.0858 1.1 calculate D2E/DX2 analyti! ! R11 R(4,12) 1.0872 1.0872 1.1 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.3259 1.3259 1.5617 calculate D2E/DX2 analyti! ! R13 R(5,13) 1.0983 1.0983 1.0951 calculate D2E/DX2 analyti! ! R14 R(5,14) 1.0983 1.0983 1.0951 calculate D2E/DX2 analyti! ! R15 R(6,15) 1.0983 1.0983 1.0951 calculate D2E/DX2 analyti! ! R16 R(6,16) 1.0983 1.0983 1.0951 calculate D2E/DX2 analyti! ! R17 R(12,13) 1.8065 3.4746 2.2592 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 98.3598 77.0164 116.2846 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 121.1749 121.1749 108.2032 calculate D2E/DX2 analyti! ! A3 A(2,1,8) 122.5129 122.5129 108.2007 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 116.8394 146.6025 109.5307 calculate D2E/DX2 analyti! ! A5 A(6,1,8) 53.3224 54.0227 109.5219 calculate D2E/DX2 analyti! ! A6 A(7,1,8) 116.3123 116.3123 104.4343 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 127.2785 127.2785 124.9899 calculate D2E/DX2 analyti! ! A8 A(1,2,9) 117.8715 117.8715 115.7782 calculate D2E/DX2 analyti! ! A9 A(3,2,9) 114.85 114.85 119.2319 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 127.2785 127.2785 124.9898 calculate D2E/DX2 analyti! ! A11 A(2,3,10) 114.85 114.85 119.2318 calculate D2E/DX2 analyti! ! A12 A(4,3,10) 117.8715 117.8715 115.7784 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 96.4292 138.2658 116.2846 calculate D2E/DX2 analyti! ! A14 A(3,4,11) 121.1749 121.1749 108.1994 calculate D2E/DX2 analyti! ! A15 A(3,4,12) 122.5129 122.5129 108.2048 calculate D2E/DX2 analyti! ! A16 A(5,4,11) 120.2146 74.5605 109.524 calculate D2E/DX2 analyti! ! A17 A(5,4,12) 52.1708 58.7053 109.5282 calculate D2E/DX2 analyti! ! A18 A(11,4,12) 116.3123 116.3123 104.4342 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 114.1585 106.2055 118.7255 calculate D2E/DX2 analyti! ! A20 A(4,5,13) 98.5472 75.6262 108.0313 calculate D2E/DX2 analyti! ! A21 A(4,5,14) 53.7683 86.9364 108.0338 calculate D2E/DX2 analyti! ! A22 A(6,5,13) 122.718 122.7159 108.0842 calculate D2E/DX2 analyti! ! A23 A(6,5,14) 122.7159 122.718 108.092 calculate D2E/DX2 analyti! ! A24 A(13,5,14) 114.5661 114.5661 105.0588 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 116.5115 45.4311 118.7255 calculate D2E/DX2 analyti! ! A26 A(1,6,15) 95.6621 123.9548 108.0333 calculate D2E/DX2 analyti! ! A27 A(1,6,16) 54.4669 101.5407 108.032 calculate D2E/DX2 analyti! ! A28 A(5,6,15) 122.7159 122.718 108.0898 calculate D2E/DX2 analyti! ! A29 A(5,6,16) 122.718 122.7159 108.0862 calculate D2E/DX2 analyti! ! A30 A(15,6,16) 114.5661 114.5661 105.0586 calculate D2E/DX2 analyti! ! A31 A(4,12,13) 120.4266 115.2966 70.5884 calculate D2E/DX2 analyti! ! A32 A(5,13,12) 66.3216 95.5027 71.8509 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) -51.5179 30.4709 0.0507 calculate D2E/DX2 analyti! ! D2 D(6,1,2,9) 128.4821 -149.5291 -179.9507 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) -179.9999 -179.9999 -123.6546 calculate D2E/DX2 analyti! ! D4 D(7,1,2,9) 0.0 0.0 56.344 calculate D2E/DX2 analyti! ! D5 D(8,1,2,3) 0.0 0.0 123.7424 calculate D2E/DX2 analyti! ! D6 D(8,1,2,9) 180.0 180.0 -56.259 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) 44.2046 -158.4146 -0.0952 calculate D2E/DX2 analyti! ! D8 D(2,1,6,15) 175.2309 -53.8561 123.3271 calculate D2E/DX2 analyti! ! D9 D(2,1,6,16) -68.5007 76.6137 -123.5113 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) 175.5605 73.6048 122.9211 calculate D2E/DX2 analyti! ! D11 D(7,1,6,15) -53.4132 178.1633 -113.6566 calculate D2E/DX2 analyti! ! D12 D(7,1,6,16) 62.8552 -51.3669 -0.495 calculate D2E/DX2 analyti! ! D13 D(8,1,6,5) -80.4015 -10.3134 -123.101 calculate D2E/DX2 analyti! ! D14 D(8,1,6,15) 50.6247 94.2452 0.3213 calculate D2E/DX2 analyti! ! D15 D(8,1,6,16) 166.8931 -135.285 113.4829 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) 0.0004 0.0004 0.0105 calculate D2E/DX2 analyti! ! D17 D(1,2,3,10) -179.9996 -179.9996 179.9999 calculate D2E/DX2 analyti! ! D18 D(9,2,3,4) -179.9996 -179.9996 -179.9881 calculate D2E/DX2 analyti! ! D19 D(9,2,3,10) 0.0005 0.0005 0.0013 calculate D2E/DX2 analyti! ! D20 D(2,3,4,5) 48.6943 -77.8294 -0.0233 calculate D2E/DX2 analyti! ! D21 D(2,3,4,11) -179.9999 -179.9999 123.6702 calculate D2E/DX2 analyti! ! D22 D(2,3,4,12) 0.0 0.0 -123.7267 calculate D2E/DX2 analyti! ! D23 D(10,3,4,5) -131.3058 102.1705 179.987 calculate D2E/DX2 analyti! ! D24 D(10,3,4,11) 0.0 0.0 -56.3195 calculate D2E/DX2 analyti! ! D25 D(10,3,4,12) 180.0 180.0 56.2836 calculate D2E/DX2 analyti! ! D26 D(3,4,5,6) -40.8621 -80.4744 -0.0261 calculate D2E/DX2 analyti! ! D27 D(3,4,5,13) -172.6561 159.0916 -123.4389 calculate D2E/DX2 analyti! ! D28 D(3,4,5,14) 73.072 42.7637 123.3996 calculate D2E/DX2 analyti! ! D29 D(11,4,5,6) -172.8094 39.3362 -123.0319 calculate D2E/DX2 analyti! ! D30 D(11,4,5,13) 55.3967 -81.0979 113.5554 calculate D2E/DX2 analyti! ! D31 D(11,4,5,14) -58.8752 162.5743 0.3938 calculate D2E/DX2 analyti! ! D32 D(12,4,5,6) 85.8153 174.2503 122.9905 calculate D2E/DX2 analyti! ! D33 D(12,4,5,13) -45.9787 53.8163 -0.4223 calculate D2E/DX2 analyti! ! D34 D(12,4,5,14) -160.2505 -62.5116 -113.5839 calculate D2E/DX2 analyti! ! D35 D(3,4,12,13) 101.0155 -146.266 127.887 calculate D2E/DX2 analyti! ! D36 D(11,4,12,13) -78.9846 33.734 -117.0162 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) -1.9622 24.324 0.0845 calculate D2E/DX2 analyti! ! D38 D(4,5,6,15) -118.8012 -83.0754 -123.3098 calculate D2E/DX2 analyti! ! D39 D(4,5,6,16) 61.1992 96.926 123.4739 calculate D2E/DX2 analyti! ! D40 D(13,5,6,1) 116.8388 107.3991 123.4711 calculate D2E/DX2 analyti! ! D41 D(13,5,6,15) -0.0002 -0.0002 0.0768 calculate D2E/DX2 analyti! ! D42 D(13,5,6,16) -179.9998 -179.9988 -113.1395 calculate D2E/DX2 analyti! ! D43 D(14,5,6,1) -63.1598 -72.6004 -123.3123 calculate D2E/DX2 analyti! ! D44 D(14,5,6,15) -179.9988 -179.9998 113.2934 calculate D2E/DX2 analyti! ! D45 D(14,5,6,16) 0.0016 0.0016 0.0771 calculate D2E/DX2 analyti! ! D46 D(6,5,13,12) -104.1313 -112.7632 -129.4389 calculate D2E/DX2 analyti! ! D47 D(14,5,13,12) 75.8674 67.2364 115.3373 calculate D2E/DX2 analyti! ! D48 D(4,12,13,5) -56.9602 63.5596 -0.2902 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 2.058824 -1.176471 0.000000 2 6 0 2.058824 -1.988003 1.066116 3 6 0 2.058818 -3.459441 1.066116 4 6 0 2.058818 -4.270973 0.000000 5 6 0 3.648194 -3.304128 -1.035597 6 6 0 3.607786 -1.980116 -0.977173 7 1 0 2.058830 -0.096788 0.115455 8 1 0 2.058819 -1.552038 -1.020290 9 1 0 2.058830 -1.530083 2.054880 10 1 0 2.058812 -3.917361 2.054880 11 1 0 2.058812 -5.350656 0.115455 12 1 0 2.058823 -3.895406 -1.020290 13 1 0 3.587798 -3.858696 -1.981635 14 1 0 3.744751 -3.935058 -0.141844 15 1 0 3.511211 -1.349187 -1.870925 16 1 0 3.668186 -1.425548 -0.031135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339846 0.000000 3 C 2.519634 1.471438 0.000000 4 C 3.094502 2.519634 1.339846 0.000000 5 C 2.850524 2.945417 2.639590 2.129171 0.000000 6 C 2.000000 2.564055 2.960192 2.932950 1.325916 7 H 1.085838 2.116707 3.494452 4.175781 3.760058 8 H 1.087218 2.131468 2.826885 2.904066 2.365623 9 H 2.085084 1.089654 2.167966 3.425640 3.901841 10 H 3.425640 2.167966 1.089654 2.085084 3.528915 11 H 4.175781 3.494452 2.116707 1.085838 2.835372 12 H 2.904066 2.826885 2.131468 1.087218 1.695861 13 H 3.668648 3.889222 3.433071 2.536658 1.098263 14 H 3.236089 2.844739 2.127851 1.724914 1.098267 15 H 2.374788 3.338221 3.897284 3.761201 2.130336 16 H 1.628821 2.027403 2.816158 3.269171 2.130353 6 7 8 9 10 6 C 0.000000 7 H 2.672084 0.000000 8 H 1.607611 1.845987 0.000000 9 H 3.434406 2.411577 3.075248 0.000000 10 H 3.917344 4.284641 3.879616 2.387278 0.000000 11 H 3.867001 5.253868 3.964772 4.284641 2.411577 12 H 2.463632 3.964772 2.343368 3.879616 3.075248 13 H 2.130353 4.570283 2.929614 4.904451 4.316792 14 H 2.130336 4.200101 3.048413 3.667674 2.769170 15 H 1.098267 2.761090 1.695338 4.189759 4.910898 16 H 1.098263 2.092157 1.893275 2.636744 3.626386 11 12 13 14 15 11 H 0.000000 12 H 1.845987 0.000000 13 H 2.993582 1.806460 0.000000 14 H 2.216419 1.901471 1.848052 0.000000 15 H 4.697544 3.052252 2.513117 3.119453 0.000000 16 H 4.244767 3.109449 3.119474 2.513117 1.848052 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 1.405637 -0.658536 0.442549 2 6 0 0.422931 -1.331941 -0.170642 3 6 0 -1.011750 -1.005184 -0.177637 4 6 0 -1.611564 0.028652 0.427834 5 6 0 -0.275126 1.527477 -0.279856 6 6 0 1.000037 1.164194 -0.273792 7 1 0 2.437617 -0.990739 0.381692 8 1 0 1.222668 0.241791 1.023906 9 1 0 0.691857 -2.225313 -0.733590 10 1 0 -1.635788 -1.695184 -0.744931 11 1 0 -2.685009 0.175969 0.356716 12 1 0 -1.062161 0.762181 1.012756 13 1 0 -0.653853 2.374500 0.307766 14 1 0 -1.038166 1.005700 -0.872905 15 1 0 1.763074 1.685959 0.319272 16 1 0 1.378765 0.317173 -0.861417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4313430 4.2004573 2.4055176 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 233.9709570242 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= 2.36D-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) = -234.394731596 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0061 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=19573669. 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= 1.20D-01 1.15D-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= 2.41D-02 4.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.74D-04 2.51D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.47D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.52D-10 2.43D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.47D-13 6.88D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 248 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 -- -10.18913 -10.18082 -10.17461 -10.17318 -10.17090 Alpha occ. eigenvalues -- -10.16814 -0.83699 -0.75851 -0.74693 -0.61991 Alpha occ. eigenvalues -- -0.60450 -0.50650 -0.49590 -0.48637 -0.45284 Alpha occ. eigenvalues -- -0.42474 -0.41317 -0.38883 -0.35569 -0.34675 Alpha occ. eigenvalues -- -0.29838 -0.20436 -0.19189 Alpha virt. eigenvalues -- -0.01638 0.04005 0.10010 0.10728 0.12199 Alpha virt. eigenvalues -- 0.13684 0.14310 0.15525 0.16345 0.20019 Alpha virt. eigenvalues -- 0.21354 0.22850 0.25234 0.30596 0.32640 Alpha virt. eigenvalues -- 0.35966 0.44261 0.46671 0.51001 0.52653 Alpha virt. eigenvalues -- 0.56403 0.56919 0.58171 0.61770 0.62269 Alpha virt. eigenvalues -- 0.64418 0.65272 0.72455 0.73341 0.79110 Alpha virt. eigenvalues -- 0.80851 0.82928 0.84477 0.86026 0.86598 Alpha virt. eigenvalues -- 0.87504 0.89206 0.89867 0.90721 0.93308 Alpha virt. eigenvalues -- 0.94906 0.97410 0.98859 1.05660 1.09703 Alpha virt. eigenvalues -- 1.13858 1.16089 1.27736 1.33159 1.34972 Alpha virt. eigenvalues -- 1.37355 1.48617 1.51635 1.55036 1.63568 Alpha virt. eigenvalues -- 1.65793 1.75918 1.77928 1.86840 1.87623 Alpha virt. eigenvalues -- 1.98526 1.99745 2.02586 2.07661 2.12829 Alpha virt. eigenvalues -- 2.13225 2.15744 2.22378 2.22860 2.29467 Alpha virt. eigenvalues -- 2.30863 2.32768 2.47285 2.56203 2.56948 Alpha virt. eigenvalues -- 2.58477 2.63505 2.74614 2.75152 2.88933 Alpha virt. eigenvalues -- 3.10815 4.14626 4.20265 4.25821 4.27908 Alpha virt. eigenvalues -- 4.44657 4.52919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.359249 0.608759 -0.044978 -0.018001 -0.041220 -0.125854 2 C 0.608759 4.866924 0.517426 -0.046600 -0.017473 -0.074495 3 C -0.044978 0.517426 4.815250 0.609893 -0.053025 -0.015936 4 C -0.018001 -0.046600 0.609893 5.298884 -0.081237 -0.030453 5 C -0.041220 -0.017473 -0.053025 -0.081237 5.292708 0.627599 6 C -0.125854 -0.074495 -0.015936 -0.030453 0.627599 5.355433 7 H 0.357941 -0.030070 0.004370 -0.000074 0.002722 -0.000668 8 H 0.377331 -0.025795 -0.009852 0.009504 -0.025252 -0.032249 9 H -0.064443 0.369538 -0.036504 0.006525 0.000031 0.000636 10 H 0.006553 -0.038196 0.368950 -0.061873 0.000209 0.000009 11 H -0.000083 0.004497 -0.027442 0.356690 0.000799 0.001942 12 H 0.009582 -0.010892 -0.030105 0.375097 -0.024305 -0.018831 13 H 0.000579 0.000172 0.003259 -0.007247 0.366359 -0.041774 14 H 0.001630 0.003918 -0.021311 -0.024325 0.393245 -0.030254 15 H -0.012734 0.004883 0.000316 0.000334 -0.041299 0.367632 16 H -0.026551 -0.034072 0.002397 0.002041 -0.028423 0.393101 7 8 9 10 11 12 1 C 0.357941 0.377331 -0.064443 0.006553 -0.000083 0.009582 2 C -0.030070 -0.025795 0.369538 -0.038196 0.004497 -0.010892 3 C 0.004370 -0.009852 -0.036504 0.368950 -0.027442 -0.030105 4 C -0.000074 0.009504 0.006525 -0.061873 0.356690 0.375097 5 C 0.002722 -0.025252 0.000031 0.000209 0.000799 -0.024305 6 C -0.000668 -0.032249 0.000636 0.000009 0.001942 -0.018831 7 H 0.553419 -0.039137 -0.008309 -0.000166 0.000006 -0.000192 8 H -0.039137 0.561837 0.005759 0.000062 -0.000224 0.005214 9 H -0.008309 0.005759 0.614547 -0.007638 -0.000172 0.000047 10 H -0.000166 0.000062 -0.007638 0.615109 -0.008389 0.005846 11 H 0.000006 -0.000224 -0.000172 -0.008389 0.559974 -0.040563 12 H -0.000192 0.005214 0.000047 0.005846 -0.040563 0.564391 13 H -0.000027 -0.000630 0.000006 -0.000125 0.000111 -0.002561 14 H -0.000096 0.000994 -0.000128 0.000528 0.002128 -0.032743 15 H 0.000123 -0.008843 -0.000201 0.000005 -0.000013 -0.000764 16 H 0.000250 -0.032547 0.001340 -0.000112 -0.000087 0.001189 13 14 15 16 1 C 0.000579 0.001630 -0.012734 -0.026551 2 C 0.000172 0.003918 0.004883 -0.034072 3 C 0.003259 -0.021311 0.000316 0.002397 4 C -0.007247 -0.024325 0.000334 0.002041 5 C 0.366359 0.393245 -0.041299 -0.028423 6 C -0.041774 -0.030254 0.367632 0.393101 7 H -0.000027 -0.000096 0.000123 0.000250 8 H -0.000630 0.000994 -0.008843 -0.032547 9 H 0.000006 -0.000128 -0.000201 0.001340 10 H -0.000125 0.000528 0.000005 -0.000112 11 H 0.000111 0.002128 -0.000013 -0.000087 12 H -0.002561 -0.032743 -0.000764 0.001189 13 H 0.574829 -0.037872 -0.007372 0.004667 14 H -0.037872 0.533400 0.004632 -0.008118 15 H -0.007372 0.004632 0.576674 -0.037349 16 H 0.004667 -0.008118 -0.037349 0.535183 Mulliken charges: 1 1 C -0.387759 2 C -0.098524 3 C -0.082707 4 C -0.389158 5 C -0.371439 6 C -0.375837 7 H 0.159911 8 H 0.213829 9 H 0.118967 10 H 0.119228 11 H 0.150828 12 H 0.199590 13 H 0.147627 14 H 0.214373 15 H 0.153980 16 H 0.227092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014019 2 C 0.020443 3 C 0.036521 4 C -0.038740 5 C -0.009439 6 C 0.005234 APT charges: 1 1 C -0.690160 2 C -0.608691 3 C -0.609151 4 C -0.706835 5 C -0.792944 6 C -0.789484 7 H 0.574146 8 H 0.290441 9 H 0.491201 10 H 0.496793 11 H 0.575714 12 H 0.272386 13 H 0.478432 14 H 0.275400 15 H 0.470163 16 H 0.272589 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174427 2 C -0.117490 3 C -0.112358 4 C 0.141265 5 C -0.039112 6 C -0.046732 Electronic spatial extent (au): = 570.5439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3221 Y= 0.2920 Z= 0.2084 Tot= 0.4821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3337 YY= -40.1761 ZZ= -40.7892 XY= -1.4052 XZ= 1.2494 YZ= 4.6641 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0993 YY= -1.7431 ZZ= -2.3562 XY= -1.4052 XZ= 1.2494 YZ= 4.6641 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9203 YYY= -2.5775 ZZZ= -0.0543 XYY= -0.7911 XXY= -0.3215 XXZ= 0.0596 XZZ= 0.1844 YZZ= -0.0900 YYZ= 1.7050 XYZ= 0.6077 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.2007 YYYY= -345.4405 ZZZZ= -86.9821 XXXY= -6.1087 XXXZ= 5.0030 YYYX= -4.4443 YYYZ= 19.9907 ZZZX= 1.8978 ZZZY= 7.1385 XXYY= -114.2448 XXZZ= -77.7610 YYZZ= -74.9759 XXYZ= 6.1683 YYXZ= 2.3794 ZZXY= -0.6619 N-N= 2.339709570242D+02 E-N=-1.010181285625D+03 KE= 2.329768119546D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 148.074 -7.377 122.674 3.014 12.469 62.332 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 -0.059135049 0.011839215 0.004064161 2 6 -0.034887574 -0.036879982 0.040172814 3 6 -0.025288271 0.034810540 0.031902540 4 6 -0.046616508 -0.012579778 -0.002178420 5 6 0.060370662 -0.043013446 -0.015316086 6 6 0.068326410 0.040576404 -0.019659020 7 1 0.006165699 0.002079795 -0.001172465 8 1 -0.045212917 0.010553892 0.009140004 9 1 0.000703359 -0.000486930 -0.000258838 10 1 0.001120257 0.000703210 -0.000142681 11 1 0.006381586 -0.002082053 -0.000790336 12 1 -0.036057614 -0.009850097 0.007480964 13 1 0.005050406 0.007008184 0.001876569 14 1 0.039182170 0.014636272 -0.025515777 15 1 0.010684577 -0.007550912 -0.000040493 16 1 0.049212808 -0.009764314 -0.029562936 ------------------------------------------------------------------- Cartesian Forces: Max 0.068326410 RMS 0.027120861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.128812001 RMS 0.021530989 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 --- -0.00451 -0.00088 0.00509 0.00913 0.01294 Eigenvalues --- 0.01464 0.01611 0.01729 0.01792 0.01855 Eigenvalues --- 0.02045 0.02566 0.02730 0.03158 0.03885 Eigenvalues --- 0.04539 0.04813 0.05317 0.05532 0.06025 Eigenvalues --- 0.07038 0.08384 0.11148 0.12593 0.13124 Eigenvalues --- 0.15023 0.16166 0.19066 0.26276 0.28842 Eigenvalues --- 0.31904 0.32788 0.33155 0.34111 0.34928 Eigenvalues --- 0.35192 0.35304 0.36305 0.36334 0.55252 Eigenvalues --- 0.56825 0.626791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D14 D13 D39 D15 1 0.32546 -0.26139 -0.22854 -0.22487 -0.20987 D5 D2 D29 D32 D26 1 -0.20139 0.19935 0.19510 0.19037 0.18187 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02364 -0.02364 0.05045 0.01792 2 R2 -0.48122 0.48122 -0.00050 -0.00088 3 R3 0.00298 -0.00298 -0.00003 0.00509 4 R4 0.00268 -0.00268 -0.00123 0.00913 5 R5 -0.05814 0.05814 0.00116 0.01294 6 R6 0.00006 -0.00006 -0.00079 0.01464 7 R7 0.00907 -0.00907 0.00006 0.01611 8 R8 0.00006 -0.00006 0.00019 0.01729 9 R9 -0.26609 0.26609 0.00112 -0.00451 10 R10 0.00298 -0.00298 0.00424 0.01855 11 R11 -0.03047 0.03047 -0.00338 0.02045 12 R12 0.07896 -0.07896 0.00259 0.02566 13 R13 -0.00719 0.00719 0.00379 0.02730 14 R14 -0.00066 0.00066 0.00005 0.03158 15 R15 -0.00066 0.00066 -0.00228 0.03885 16 R16 -0.00066 0.00066 -0.00354 0.04539 17 R17 -0.04652 0.04652 0.00558 0.04813 18 A1 0.02162 -0.02162 0.00546 0.05317 19 A2 0.04603 -0.04603 0.00076 0.05532 20 A3 0.02822 -0.02822 -0.00087 0.06025 21 A4 -0.02668 0.02668 -0.00245 0.07038 22 A5 0.10252 -0.10252 0.02491 0.08384 23 A6 -0.07424 0.07424 -0.02806 0.11148 24 A7 0.04916 -0.04916 -0.00555 0.12593 25 A8 -0.03086 0.03086 -0.00480 0.13124 26 A9 -0.01829 0.01829 0.03085 0.15023 27 A10 0.03219 -0.03219 0.00272 0.16166 28 A11 -0.00981 0.00981 0.05557 0.19066 29 A12 -0.02238 0.02238 -0.00076 0.26276 30 A13 -0.02348 0.02348 -0.03327 0.28842 31 A14 -0.06519 0.06519 -0.00083 0.31904 32 A15 -0.00878 0.00878 -0.00492 0.32788 33 A16 0.03286 -0.03286 -0.00286 0.33155 34 A17 0.11779 -0.11779 -0.04341 0.34111 35 A18 0.07398 -0.07398 0.00318 0.34928 36 A19 0.03514 -0.03514 -0.00093 0.35192 37 A20 0.01567 -0.01567 -0.01303 0.35304 38 A21 0.07490 -0.07490 -0.00006 0.36305 39 A22 -0.03677 0.03677 -0.00114 0.36334 40 A23 0.02896 -0.02896 0.02072 0.55252 41 A24 0.00781 -0.00781 0.00617 0.56825 42 A25 0.06820 -0.06820 0.03579 0.62679 43 A26 0.00522 -0.00522 0.000001000.00000 44 A27 0.04574 -0.04574 0.000001000.00000 45 A28 -0.04811 0.04811 0.000001000.00000 46 A29 0.04873 -0.04873 0.000001000.00000 47 A30 -0.00062 0.00062 0.000001000.00000 48 A31 -0.11905 0.11905 0.000001000.00000 49 A32 0.02642 -0.02642 0.000001000.00000 50 D1 0.11393 -0.11393 0.000001000.00000 51 D2 0.08340 -0.08340 0.000001000.00000 52 D3 0.09985 -0.09985 0.000001000.00000 53 D4 0.06932 -0.06932 0.000001000.00000 54 D5 0.24589 -0.24589 0.000001000.00000 55 D6 0.21536 -0.21536 0.000001000.00000 56 D7 -0.10790 0.10790 0.000001000.00000 57 D8 -0.12570 0.12570 0.000001000.00000 58 D9 -0.14144 0.14144 0.000001000.00000 59 D10 -0.04821 0.04821 0.000001000.00000 60 D11 -0.06601 0.06601 0.000001000.00000 61 D12 -0.08175 0.08175 0.000001000.00000 62 D13 -0.09259 0.09259 0.000001000.00000 63 D14 -0.11038 0.11038 0.000001000.00000 64 D15 -0.12612 0.12612 0.000001000.00000 65 D16 -0.03035 0.03035 0.000001000.00000 66 D17 -0.04769 0.04769 0.000001000.00000 67 D18 -0.00061 0.00061 0.000001000.00000 68 D19 -0.01795 0.01795 0.000001000.00000 69 D20 -0.10280 0.10280 0.000001000.00000 70 D21 -0.12401 0.12401 0.000001000.00000 71 D22 -0.23661 0.23661 0.000001000.00000 72 D23 -0.08501 0.08501 0.000001000.00000 73 D24 -0.10622 0.10622 0.000001000.00000 74 D25 -0.21881 0.21881 0.000001000.00000 75 D26 0.06893 -0.06893 0.000001000.00000 76 D27 0.08221 -0.08221 0.000001000.00000 77 D28 0.09638 -0.09638 0.000001000.00000 78 D29 0.15485 -0.15485 0.000001000.00000 79 D30 0.16813 -0.16813 0.000001000.00000 80 D31 0.18229 -0.18229 0.000001000.00000 81 D32 0.02636 -0.02636 0.000001000.00000 82 D33 0.03964 -0.03964 0.000001000.00000 83 D34 0.05380 -0.05380 0.000001000.00000 84 D35 0.02497 -0.02497 0.000001000.00000 85 D36 -0.08250 0.08250 0.000001000.00000 86 D37 0.01379 -0.01379 0.000001000.00000 87 D38 -0.01771 0.01771 0.000001000.00000 88 D39 0.11250 -0.11250 0.000001000.00000 89 D40 0.03946 -0.03946 0.000001000.00000 90 D41 0.00795 -0.00795 0.000001000.00000 91 D42 0.13816 -0.13816 0.000001000.00000 92 D43 -0.09770 0.09770 0.000001000.00000 93 D44 -0.12921 0.12921 0.000001000.00000 94 D45 0.00100 -0.00100 0.000001000.00000 95 D46 -0.02157 0.02157 0.000001000.00000 96 D47 0.10532 -0.10532 0.000001000.00000 97 D48 0.12794 -0.12794 0.000001000.00000 RFO step: Lambda0=6.019806886D-02 Lambda=-4.19844003D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.06410013 RMS(Int)= 0.00411164 Iteration 2 RMS(Cart)= 0.00357095 RMS(Int)= 0.00174217 Iteration 3 RMS(Cart)= 0.00000849 RMS(Int)= 0.00174213 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00174213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53194 0.03358 0.00000 0.00924 0.00896 2.54091 R2 3.77945 0.12881 0.00000 -0.07991 -0.07893 3.70052 R3 2.05194 0.00195 0.00000 0.00352 0.00352 2.05545 R4 2.05454 -0.01222 0.00000 -0.01074 -0.01074 2.04381 R5 2.78061 -0.03017 0.00000 -0.04108 -0.04137 2.73924 R6 2.05915 -0.00044 0.00000 0.00090 0.00090 2.06005 R7 2.53194 0.03104 0.00000 0.01174 0.01170 2.54364 R8 2.05915 -0.00043 0.00000 -0.00043 -0.00043 2.05871 R9 4.02355 0.07903 0.00000 -0.12741 -0.13079 3.89276 R10 2.05194 0.00198 0.00000 0.00206 0.00206 2.05400 R11 2.05454 0.00093 0.00000 -0.02201 -0.01953 2.03501 R12 2.50562 0.04041 0.00000 0.04661 0.04685 2.55247 R13 2.07542 -0.01827 0.00000 -0.00803 -0.00887 2.06655 R14 2.07542 -0.02572 0.00000 -0.00446 -0.00446 2.07096 R15 2.07542 -0.00525 0.00000 -0.00651 -0.00651 2.06892 R16 2.07542 -0.02769 0.00000 -0.01741 -0.01741 2.05801 R17 3.41372 0.03417 0.00000 0.06742 0.06948 3.48320 A1 1.71670 0.02681 0.00000 -0.00650 -0.00736 1.70934 A2 2.11490 -0.00572 0.00000 0.01584 0.01645 2.13135 A3 2.13825 0.01476 0.00000 0.03774 0.03720 2.17545 A4 2.03923 -0.01940 0.00000 -0.00482 -0.00431 2.03492 A5 0.93065 0.02065 0.00000 0.04937 0.04927 0.97992 A6 2.03003 -0.00904 0.00000 -0.05358 -0.05433 1.97570 A7 2.22143 -0.00953 0.00000 0.03564 0.03297 2.25440 A8 2.05725 0.00509 0.00000 -0.02128 -0.02006 2.03719 A9 2.00451 0.00444 0.00000 -0.01436 -0.01313 1.99138 A10 2.22143 -0.00386 0.00000 0.01443 0.01210 2.23353 A11 2.00451 0.00132 0.00000 -0.00094 0.00007 2.00458 A12 2.05725 0.00254 0.00000 -0.01349 -0.01245 2.04480 A13 1.68301 0.02788 0.00000 0.02570 0.02663 1.70964 A14 2.11490 -0.00877 0.00000 -0.03403 -0.03502 2.07988 A15 2.13825 0.01749 0.00000 -0.00698 -0.01507 2.12319 A16 2.09814 -0.01598 0.00000 -0.03620 -0.03767 2.06047 A17 0.91055 -0.00132 0.00000 0.11194 0.11298 1.02354 A18 2.03003 -0.00872 0.00000 0.04101 0.04483 2.07486 A19 1.99244 -0.00562 0.00000 0.01156 0.00830 2.00075 A20 1.71997 -0.01262 0.00000 0.01456 0.01562 1.73559 A21 0.93843 0.02635 0.00000 0.07076 0.07252 1.01095 A22 2.14183 0.00486 0.00000 -0.00881 -0.00916 2.13267 A23 2.14180 -0.00396 0.00000 0.00710 0.00424 2.14604 A24 1.99956 -0.00091 0.00000 0.00171 -0.00028 1.99927 A25 2.03351 -0.03634 0.00000 0.01939 0.01789 2.05140 A26 1.66962 0.01373 0.00000 -0.02365 -0.02384 1.64578 A27 0.95063 0.04176 0.00000 0.07496 0.07474 1.02536 A28 2.14180 0.00408 0.00000 -0.02919 -0.02852 2.11327 A29 2.14183 -0.01256 0.00000 0.02441 0.02212 2.16396 A30 1.99956 0.00848 0.00000 0.00478 0.00481 2.00437 A31 2.10184 0.00555 0.00000 -0.11082 -0.11034 1.99150 A32 1.15753 0.02066 0.00000 0.03384 0.03231 1.18984 D1 -0.89916 -0.00891 0.00000 0.07509 0.07543 -0.82373 D2 2.24244 -0.01176 0.00000 0.05136 0.05141 2.29385 D3 -3.14159 -0.00283 0.00000 0.07677 0.07684 -3.06475 D4 0.00000 -0.00567 0.00000 0.05304 0.05283 0.05283 D5 0.00000 0.03043 0.00000 0.11914 0.11929 0.11929 D6 3.14159 0.02759 0.00000 0.09542 0.09527 -3.04632 D7 0.77152 0.00152 0.00000 0.01758 0.01702 0.78853 D8 3.05836 -0.00365 0.00000 -0.02569 -0.02642 3.03194 D9 -1.19556 -0.01340 0.00000 -0.02016 -0.02124 -1.21681 D10 3.06411 0.00324 0.00000 0.02972 0.02957 3.09368 D11 -0.93224 -0.00193 0.00000 -0.01355 -0.01387 -0.94611 D12 1.09703 -0.01168 0.00000 -0.00802 -0.00870 1.08834 D13 -1.40327 0.01093 0.00000 -0.01981 -0.01953 -1.42280 D14 0.88357 0.00576 0.00000 -0.06308 -0.06296 0.82060 D15 2.91283 -0.00399 0.00000 -0.05755 -0.05779 2.85505 D16 0.00001 0.00462 0.00000 -0.04322 -0.04335 -0.04334 D17 -3.14159 0.00160 0.00000 -0.06868 -0.06961 3.07199 D18 -3.14159 0.00738 0.00000 -0.02010 -0.01985 3.12175 D19 0.00001 0.00436 0.00000 -0.04556 -0.04611 -0.04610 D20 0.84988 0.00432 0.00000 -0.03718 -0.03853 0.81135 D21 -3.14159 0.00193 0.00000 -0.08612 -0.08831 3.05328 D22 0.00000 -0.00774 0.00000 -0.19975 -0.19959 -0.19959 D23 -2.29172 0.00742 0.00000 -0.01105 -0.01174 -2.30346 D24 0.00000 0.00503 0.00000 -0.05999 -0.06153 -0.06153 D25 3.14159 -0.00464 0.00000 -0.17362 -0.17281 2.96878 D26 -0.71318 0.00097 0.00000 0.12068 0.11791 -0.59527 D27 -3.01342 0.00756 0.00000 0.11402 0.11256 -2.90085 D28 1.27535 0.00377 0.00000 0.13432 0.13246 1.40781 D29 -3.01609 -0.00115 0.00000 0.16798 0.16573 -2.85036 D30 0.96685 0.00545 0.00000 0.16131 0.16039 1.12724 D31 -1.02757 0.00165 0.00000 0.18161 0.18029 -0.84728 D32 1.49776 0.00033 0.00000 0.03960 0.04261 1.54037 D33 -0.80248 0.00692 0.00000 0.03294 0.03727 -0.76521 D34 -2.79690 0.00313 0.00000 0.05324 0.05717 -2.73973 D35 1.76305 0.01275 0.00000 0.08228 0.08165 1.84470 D36 -1.37854 0.00352 0.00000 -0.02619 -0.02932 -1.40786 D37 -0.03425 0.00171 0.00000 -0.10233 -0.10241 -0.13666 D38 -2.07347 0.01310 0.00000 -0.06034 -0.05966 -2.13314 D39 1.06813 0.03238 0.00000 0.00326 0.00404 1.07217 D40 2.03922 -0.01814 0.00000 -0.07722 -0.07922 1.96000 D41 0.00000 -0.00676 0.00000 -0.03523 -0.03647 -0.03648 D42 -3.14159 0.01252 0.00000 0.02837 0.02723 -3.11436 D43 -1.10235 -0.02652 0.00000 -0.19393 -0.19472 -1.29707 D44 -3.14157 -0.01514 0.00000 -0.15194 -0.15197 2.98964 D45 0.00003 0.00414 0.00000 -0.08834 -0.08827 -0.08824 D46 -1.81743 0.00526 0.00000 -0.01915 -0.02043 -1.83786 D47 1.32414 0.01302 0.00000 0.08882 0.08608 1.41022 D48 -0.99414 0.00305 0.00000 0.12060 0.11595 -0.87820 Item Value Threshold Converged? Maximum Force 0.128812 0.000450 NO RMS Force 0.021531 0.000300 NO Maximum Displacement 0.281343 0.001800 NO RMS Displacement 0.063735 0.001200 NO Predicted change in Energy=-9.218856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080274 -1.156844 -0.013183 2 6 0 2.017555 -1.995403 1.036011 3 6 0 2.050008 -3.444484 1.053066 4 6 0 2.105842 -4.284050 0.002434 5 6 0 3.601508 -3.330676 -1.045184 6 6 0 3.599237 -1.984828 -0.930711 7 1 0 2.116307 -0.076863 0.111044 8 1 0 2.062497 -1.466155 -1.049392 9 1 0 1.952896 -1.539986 2.024342 10 1 0 2.051462 -3.890791 2.046872 11 1 0 2.207692 -5.351209 0.181926 12 1 0 1.951253 -3.938623 -1.005760 13 1 0 3.493159 -3.833505 -2.010234 14 1 0 3.815624 -4.000194 -0.204408 15 1 0 3.521546 -1.342579 -1.813954 16 1 0 3.729272 -1.453760 0.011144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344590 0.000000 3 C 2.524103 1.449545 0.000000 4 C 3.127350 2.512764 1.346038 0.000000 5 C 2.846880 2.936534 2.612041 2.059962 0.000000 6 C 1.958230 2.523851 2.909652 2.896102 1.350709 7 H 1.087699 2.132161 3.497523 4.208602 3.758987 8 H 1.081535 2.151982 2.886913 3.008114 2.417646 9 H 2.077145 1.090130 2.140075 3.411949 3.917459 10 H 3.423320 2.148368 1.089424 2.082628 3.503881 11 H 4.200833 3.468003 2.102225 1.086930 2.744280 12 H 2.956374 2.819455 2.119596 1.076881 1.759118 13 H 3.626151 3.851706 3.408494 2.485653 1.093572 14 H 3.336562 2.964942 2.237734 1.745483 1.095904 15 H 2.313987 3.287927 3.847496 3.735737 2.133056 16 H 1.675693 2.067294 2.805087 3.262843 2.157537 6 7 8 9 10 6 C 0.000000 7 H 2.631476 0.000000 8 H 1.626247 1.810978 0.000000 9 H 3.411841 2.414155 3.076574 0.000000 10 H 3.859313 4.277579 3.932662 2.352978 0.000000 11 H 3.808789 5.275613 4.078096 4.240853 2.373869 12 H 2.557107 4.023392 2.475354 3.864580 3.054651 13 H 2.143416 4.528565 2.928201 4.889831 4.306029 14 H 2.153146 4.287157 3.195123 3.806535 2.862254 15 H 1.094823 2.698583 1.651862 4.151162 4.853916 16 H 1.089051 2.123083 1.975609 2.686246 3.591428 11 12 13 14 15 11 H 0.000000 12 H 1.863265 0.000000 13 H 2.959969 1.843229 0.000000 14 H 2.135401 2.030230 1.841949 0.000000 15 H 4.666782 3.139815 2.498809 3.120903 0.000000 16 H 4.187419 3.220247 3.131279 2.557000 1.840242 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 1.505667 -0.452339 0.414646 2 6 0 0.583728 -1.263859 -0.132515 3 6 0 -0.858461 -1.121365 -0.163629 4 6 0 -1.607264 -0.152945 0.396081 5 6 0 -0.497222 1.464671 -0.232066 6 6 0 0.833235 1.241990 -0.300721 7 1 0 2.572660 -0.635804 0.309981 8 1 0 1.279758 0.411835 1.024472 9 1 0 0.954655 -2.149971 -0.647880 10 1 0 -1.382187 -1.888396 -0.733030 11 1 0 -2.678681 -0.139605 0.213589 12 1 0 -1.190708 0.547964 1.099557 13 1 0 -0.926136 2.237513 0.411864 14 1 0 -1.219928 0.965097 -0.887144 15 1 0 1.539233 1.856692 0.267035 16 1 0 1.293235 0.497759 -0.949221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5298004 4.2071173 2.4189860 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 234.3883931793 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= 2.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997889 0.000659 -0.003592 -0.064847 Ang= 7.45 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) = -234.404431382 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0064 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 -0.054225600 0.013754989 -0.007931098 2 6 -0.037209532 -0.033834775 0.043883012 3 6 -0.025082380 0.035128106 0.034870425 4 6 -0.039419523 -0.006907549 -0.001235431 5 6 0.051946950 -0.030054941 -0.011004762 6 6 0.064165515 0.023478283 -0.016678397 7 1 0.006427141 0.000561127 0.002392759 8 1 -0.045995659 0.007077720 0.007562900 9 1 0.002232563 -0.000005032 -0.000012109 10 1 0.002561629 0.001164909 0.000247256 11 1 0.004984917 -0.001225475 -0.005725960 12 1 -0.031199116 -0.011992289 0.002751655 13 1 0.005526954 0.006254769 0.000126436 14 1 0.033410583 0.013825485 -0.023892442 15 1 0.013985760 -0.007335456 -0.001097558 16 1 0.047889795 -0.009889871 -0.024256686 ------------------------------------------------------------------- Cartesian Forces: Max 0.064165515 RMS 0.024851467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122700125 RMS 0.020140599 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 --- -0.00399 -0.00090 0.00506 0.00906 0.00914 Eigenvalues --- 0.01292 0.01465 0.01599 0.01728 0.01863 Eigenvalues --- 0.02056 0.02557 0.02743 0.03151 0.03869 Eigenvalues --- 0.04543 0.04821 0.05334 0.05516 0.06007 Eigenvalues --- 0.07034 0.08370 0.11156 0.12591 0.13117 Eigenvalues --- 0.15028 0.16134 0.19299 0.26194 0.28856 Eigenvalues --- 0.31869 0.32786 0.33156 0.34115 0.34926 Eigenvalues --- 0.35191 0.35305 0.36305 0.36334 0.55283 Eigenvalues --- 0.56796 0.625781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D13 D14 R2 D15 D2 1 0.30087 0.29932 -0.27386 0.26514 -0.20796 R9 D35 D32 D47 D23 1 -0.18984 0.16827 -0.16605 0.16335 0.16186 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02468 -0.02468 0.04246 0.00906 2 R2 -0.44757 0.44757 -0.00039 -0.00090 3 R3 0.00297 -0.00297 0.00011 0.00506 4 R4 0.00381 -0.00381 0.00288 -0.00399 5 R5 -0.05607 0.05607 -0.00103 0.00914 6 R6 -0.00001 0.00001 0.00155 0.01292 7 R7 0.01341 -0.01341 -0.00028 0.01465 8 R8 0.00010 -0.00010 0.00064 0.01599 9 R9 -0.25538 0.25538 0.00098 0.01728 10 R10 0.00308 -0.00308 0.00229 0.01863 11 R11 -0.02228 0.02228 -0.00219 0.02056 12 R12 0.07831 -0.07831 0.00268 0.02557 13 R13 -0.00198 0.00198 0.00434 0.02743 14 R14 -0.00036 0.00036 0.00004 0.03151 15 R15 -0.00019 0.00019 -0.00298 0.03869 16 R16 0.00069 -0.00069 -0.00418 0.04543 17 R17 -0.03198 0.03198 0.00317 0.04821 18 A1 0.02669 -0.02669 0.00629 0.05334 19 A2 0.03642 -0.03642 0.00045 0.05516 20 A3 0.02589 -0.02589 -0.00099 0.06007 21 A4 -0.02736 0.02736 -0.00180 0.07034 22 A5 0.10360 -0.10360 0.02028 0.08370 23 A6 -0.06721 0.06721 -0.02375 0.11156 24 A7 0.03753 -0.03753 -0.00433 0.12591 25 A8 -0.02578 0.02578 -0.00442 0.13117 26 A9 -0.01224 0.01224 0.02869 0.15028 27 A10 0.03010 -0.03010 0.00352 0.16134 28 A11 -0.00965 0.00965 0.05636 0.19299 29 A12 -0.02076 0.02076 -0.00053 0.26194 30 A13 -0.01816 0.01816 -0.03441 0.28856 31 A14 -0.06415 0.06415 -0.00020 0.31869 32 A15 -0.01482 0.01482 -0.00490 0.32786 33 A16 0.02998 -0.02998 -0.00169 0.33156 34 A17 0.11921 -0.11921 -0.03759 0.34115 35 A18 0.06735 -0.06735 0.00330 0.34926 36 A19 0.03748 -0.03748 -0.00054 0.35191 37 A20 0.01595 -0.01595 -0.01203 0.35305 38 A21 0.07888 -0.07888 -0.00034 0.36305 39 A22 -0.04243 0.04243 -0.00172 0.36334 40 A23 0.02495 -0.02495 0.02546 0.55283 41 A24 0.00452 -0.00452 0.00425 0.56796 42 A25 0.06273 -0.06273 0.02795 0.62578 43 A26 0.00854 -0.00854 0.000001000.00000 44 A27 0.05165 -0.05165 0.000001000.00000 45 A28 -0.04435 0.04435 0.000001000.00000 46 A29 0.03689 -0.03689 0.000001000.00000 47 A30 0.00051 -0.00051 0.000001000.00000 48 A31 -0.11507 0.11507 0.000001000.00000 49 A32 0.02556 -0.02556 0.000001000.00000 50 D1 0.11734 -0.11734 0.000001000.00000 51 D2 0.09047 -0.09047 0.000001000.00000 52 D3 0.10563 -0.10563 0.000001000.00000 53 D4 0.07876 -0.07876 0.000001000.00000 54 D5 0.25938 -0.25938 0.000001000.00000 55 D6 0.23250 -0.23250 0.000001000.00000 56 D7 -0.11504 0.11504 0.000001000.00000 57 D8 -0.13169 0.13169 0.000001000.00000 58 D9 -0.14789 0.14789 0.000001000.00000 59 D10 -0.06427 0.06427 0.000001000.00000 60 D11 -0.08091 0.08091 0.000001000.00000 61 D12 -0.09711 0.09711 0.000001000.00000 62 D13 -0.09400 0.09400 0.000001000.00000 63 D14 -0.11064 0.11064 0.000001000.00000 64 D15 -0.12684 0.12684 0.000001000.00000 65 D16 -0.02439 0.02439 0.000001000.00000 66 D17 -0.03962 0.03962 0.000001000.00000 67 D18 0.00209 -0.00209 0.000001000.00000 68 D19 -0.01314 0.01314 0.000001000.00000 69 D20 -0.11119 0.11119 0.000001000.00000 70 D21 -0.12697 0.12697 0.000001000.00000 71 D22 -0.24534 0.24534 0.000001000.00000 72 D23 -0.09582 0.09582 0.000001000.00000 73 D24 -0.11160 0.11160 0.000001000.00000 74 D25 -0.22998 0.22998 0.000001000.00000 75 D26 0.06367 -0.06367 0.000001000.00000 76 D27 0.08146 -0.08146 0.000001000.00000 77 D28 0.09270 -0.09270 0.000001000.00000 78 D29 0.14251 -0.14251 0.000001000.00000 79 D30 0.16030 -0.16030 0.000001000.00000 80 D31 0.17154 -0.17154 0.000001000.00000 81 D32 0.03120 -0.03120 0.000001000.00000 82 D33 0.04898 -0.04898 0.000001000.00000 83 D34 0.06022 -0.06022 0.000001000.00000 84 D35 0.02615 -0.02615 0.000001000.00000 85 D36 -0.10002 0.10002 0.000001000.00000 86 D37 0.01889 -0.01889 0.000001000.00000 87 D38 -0.01225 0.01225 0.000001000.00000 88 D39 0.12708 -0.12708 0.000001000.00000 89 D40 0.04179 -0.04179 0.000001000.00000 90 D41 0.01065 -0.01065 0.000001000.00000 91 D42 0.14999 -0.14999 0.000001000.00000 92 D43 -0.10114 0.10114 0.000001000.00000 93 D44 -0.13228 0.13228 0.000001000.00000 94 D45 0.00706 -0.00706 0.000001000.00000 95 D46 -0.03285 0.03285 0.000001000.00000 96 D47 0.09736 -0.09736 0.000001000.00000 97 D48 0.11951 -0.11951 0.000001000.00000 RFO step: Lambda0=4.723109210D-02 Lambda=-3.76138004D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.04661852 RMS(Int)= 0.00253281 Iteration 2 RMS(Cart)= 0.00213660 RMS(Int)= 0.00119427 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00119426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54091 0.03488 0.00000 0.01767 0.01771 2.55862 R2 3.70052 0.12270 0.00000 -0.10299 -0.10291 3.59761 R3 2.05545 0.00104 0.00000 0.00089 0.00089 2.05634 R4 2.04381 -0.00851 0.00000 -0.00352 -0.00352 2.04028 R5 2.73924 -0.03053 0.00000 -0.04499 -0.04488 2.69436 R6 2.06005 -0.00014 0.00000 0.00027 0.00027 2.06032 R7 2.54364 0.03483 0.00000 0.01916 0.01927 2.56291 R8 2.05871 -0.00024 0.00000 -0.00049 -0.00049 2.05823 R9 3.89276 0.06911 0.00000 -0.13907 -0.14128 3.75148 R10 2.05400 0.00073 0.00000 0.00064 0.00064 2.05465 R11 2.03501 0.00401 0.00000 -0.01098 -0.00922 2.02579 R12 2.55247 0.02439 0.00000 0.04181 0.04167 2.59414 R13 2.06655 -0.01413 0.00000 -0.00488 -0.00568 2.06087 R14 2.07096 -0.02026 0.00000 -0.00092 -0.00092 2.07004 R15 2.06892 -0.00440 0.00000 -0.00551 -0.00551 2.06341 R16 2.05801 -0.02009 0.00000 -0.00885 -0.00885 2.04916 R17 3.48320 0.02908 0.00000 0.06212 0.06374 3.54694 A1 1.70934 0.02613 0.00000 0.00950 0.00977 1.71911 A2 2.13135 -0.00861 0.00000 0.01181 0.01204 2.14338 A3 2.17545 0.01398 0.00000 0.01681 0.01460 2.19005 A4 2.03492 -0.01884 0.00000 -0.03301 -0.03339 2.00153 A5 0.97992 0.01987 0.00000 0.07119 0.07082 1.05075 A6 1.97570 -0.00641 0.00000 -0.03062 -0.03008 1.94562 A7 2.25440 -0.01227 0.00000 0.00115 -0.00043 2.25397 A8 2.03719 0.00619 0.00000 -0.00624 -0.00570 2.03149 A9 1.99138 0.00601 0.00000 0.00441 0.00493 1.99631 A10 2.23353 -0.00623 0.00000 -0.00844 -0.00996 2.22358 A11 2.00458 0.00208 0.00000 0.01158 0.01209 2.01666 A12 2.04480 0.00407 0.00000 -0.00390 -0.00341 2.04139 A13 1.70964 0.02641 0.00000 0.03055 0.03195 1.74159 A14 2.07988 -0.00636 0.00000 -0.01577 -0.01630 2.06358 A15 2.12319 0.01534 0.00000 -0.01373 -0.01971 2.10348 A16 2.06047 -0.01628 0.00000 -0.04866 -0.04978 2.01069 A17 1.02354 -0.00034 0.00000 0.10095 0.10220 1.12573 A18 2.07486 -0.00984 0.00000 0.02035 0.02277 2.09763 A19 2.00075 -0.00286 0.00000 0.00466 0.00310 2.00384 A20 1.73559 -0.01145 0.00000 0.01502 0.01524 1.75084 A21 1.01095 0.02386 0.00000 0.07733 0.07851 1.08947 A22 2.13267 0.00250 0.00000 -0.01379 -0.01375 2.11892 A23 2.14604 -0.00302 0.00000 0.00268 0.00022 2.14626 A24 1.99927 -0.00031 0.00000 0.00105 -0.00136 1.99791 A25 2.05140 -0.03647 0.00000 -0.00154 -0.00248 2.04892 A26 1.64578 0.01661 0.00000 -0.00658 -0.00659 1.63920 A27 1.02536 0.04025 0.00000 0.08577 0.08580 1.11116 A28 2.11327 0.00120 0.00000 -0.02169 -0.02164 2.09164 A29 2.16396 -0.01049 0.00000 0.01148 0.01000 2.17396 A30 2.00437 0.00828 0.00000 0.00620 0.00505 2.00942 A31 1.99150 0.00372 0.00000 -0.11013 -0.10916 1.88234 A32 1.18984 0.01879 0.00000 0.01853 0.01774 1.20758 D1 -0.82373 -0.00995 0.00000 0.03645 0.03598 -0.78775 D2 2.29385 -0.01328 0.00000 -0.00074 -0.00094 2.29291 D3 -3.06475 -0.00232 0.00000 0.06472 0.06445 -3.00029 D4 0.05283 -0.00565 0.00000 0.02753 0.02753 0.08036 D5 0.11929 0.03013 0.00000 0.12771 0.12798 0.24727 D6 -3.04632 0.02680 0.00000 0.09052 0.09106 -2.95526 D7 0.78853 0.00491 0.00000 0.03092 0.03064 0.81917 D8 3.03194 -0.00019 0.00000 -0.00151 -0.00187 3.03007 D9 -1.21681 -0.00981 0.00000 -0.00873 -0.00872 -1.22552 D10 3.09368 0.00267 0.00000 0.03261 0.03259 3.12626 D11 -0.94611 -0.00243 0.00000 0.00019 0.00008 -0.94603 D12 1.08834 -0.01205 0.00000 -0.00703 -0.00677 1.08157 D13 -1.42280 0.01309 0.00000 0.04012 0.03922 -1.38358 D14 0.82060 0.00799 0.00000 0.00770 0.00671 0.82732 D15 2.85505 -0.00163 0.00000 0.00047 -0.00014 2.85491 D16 -0.04334 0.00454 0.00000 -0.02384 -0.02346 -0.06680 D17 3.07199 0.00132 0.00000 -0.05966 -0.05950 3.01250 D18 3.12175 0.00779 0.00000 0.01267 0.01296 3.13471 D19 -0.04610 0.00457 0.00000 -0.02315 -0.02307 -0.06917 D20 0.81135 0.00574 0.00000 -0.02462 -0.02459 0.78676 D21 3.05328 0.00232 0.00000 -0.07267 -0.07318 2.98011 D22 -0.19959 -0.00736 0.00000 -0.16788 -0.16697 -0.36656 D23 -2.30346 0.00905 0.00000 0.01172 0.01169 -2.29177 D24 -0.06153 0.00564 0.00000 -0.03634 -0.03690 -0.09843 D25 2.96878 -0.00404 0.00000 -0.13155 -0.13069 2.83809 D26 -0.59527 -0.00052 0.00000 0.06718 0.06579 -0.52948 D27 -2.90085 0.00692 0.00000 0.07021 0.06952 -2.83133 D28 1.40781 0.00238 0.00000 0.08485 0.08349 1.49130 D29 -2.85036 -0.00348 0.00000 0.09295 0.09181 -2.75855 D30 1.12724 0.00396 0.00000 0.09598 0.09554 1.22278 D31 -0.84728 -0.00058 0.00000 0.11062 0.10951 -0.73777 D32 1.54037 0.00113 0.00000 0.00920 0.01155 1.55192 D33 -0.76521 0.00857 0.00000 0.01223 0.01528 -0.74994 D34 -2.73973 0.00402 0.00000 0.02687 0.02925 -2.71049 D35 1.84470 0.01488 0.00000 0.08539 0.08518 1.92988 D36 -1.40786 0.00544 0.00000 -0.01178 -0.01292 -1.42078 D37 -0.13666 0.00336 0.00000 -0.07248 -0.07218 -0.20884 D38 -2.13314 0.01116 0.00000 -0.04326 -0.04284 -2.17597 D39 1.07217 0.03115 0.00000 0.03681 0.03736 1.10953 D40 1.96000 -0.01421 0.00000 -0.05794 -0.05890 1.90110 D41 -0.03648 -0.00641 0.00000 -0.02872 -0.02956 -0.06604 D42 -3.11436 0.01358 0.00000 0.05136 0.05063 -3.06372 D43 -1.29707 -0.02343 0.00000 -0.16912 -0.16942 -1.46649 D44 2.98964 -0.01563 0.00000 -0.13990 -0.14008 2.84956 D45 -0.08824 0.00436 0.00000 -0.05982 -0.05988 -0.14812 D46 -1.83786 0.00344 0.00000 -0.00339 -0.00474 -1.84260 D47 1.41022 0.01213 0.00000 0.09893 0.09681 1.50703 D48 -0.87820 0.00444 0.00000 0.07711 0.07516 -0.80304 Item Value Threshold Converged? Maximum Force 0.122700 0.000450 NO RMS Force 0.020141 0.000300 NO Maximum Displacement 0.209816 0.001800 NO RMS Displacement 0.046607 0.001200 NO Predicted change in Energy=-1.197193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.095828 -1.166253 -0.032921 2 6 0 1.985853 -2.004808 1.024407 3 6 0 2.036610 -3.429424 1.052387 4 6 0 2.138438 -4.271041 -0.006237 5 6 0 3.562354 -3.347330 -1.035916 6 6 0 3.589142 -1.983078 -0.885662 7 1 0 2.169855 -0.086126 0.076429 8 1 0 2.029099 -1.454787 -1.071181 9 1 0 1.896196 -1.538307 2.005749 10 1 0 2.048329 -3.879610 2.044092 11 1 0 2.318722 -5.325125 0.190141 12 1 0 1.860152 -3.945773 -0.989063 13 1 0 3.426147 -3.808683 -2.014654 14 1 0 3.875124 -4.040203 -0.247218 15 1 0 3.534635 -1.338400 -1.765253 16 1 0 3.789647 -1.471004 0.048913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353962 0.000000 3 C 2.510646 1.425794 0.000000 4 C 3.105195 2.494258 1.356235 0.000000 5 C 2.813146 2.921071 2.587594 1.985200 0.000000 6 C 1.903774 2.493868 2.873727 2.848282 1.372762 7 H 1.088169 2.147990 3.485383 4.185850 3.716425 8 H 1.079671 2.166999 2.899791 3.012864 2.435946 9 H 2.081935 1.090272 2.122484 3.402147 3.911569 10 H 3.417388 2.135074 1.089166 2.089303 3.473045 11 H 4.170810 3.439667 2.101604 1.087271 2.638468 12 H 2.948810 2.799501 2.113119 1.072002 1.804944 13 H 3.560822 3.816321 3.388421 2.430167 1.090563 14 H 3.386946 3.054375 2.332843 1.768456 1.095419 15 H 2.258489 3.259606 3.815174 3.693764 2.137405 16 H 1.722960 2.119012 2.813451 3.251114 2.179246 6 7 8 9 10 6 C 0.000000 7 H 2.557034 0.000000 8 H 1.657481 1.791663 0.000000 9 H 3.379963 2.430226 3.080932 0.000000 10 H 3.815023 4.275160 3.947792 2.346553 0.000000 11 H 3.733711 5.242347 4.080972 4.220776 2.366381 12 H 2.617684 4.015976 2.498058 3.842667 3.039707 13 H 2.152678 4.450655 2.895291 4.864052 4.286822 14 H 2.172823 4.318266 3.281935 3.905317 2.934804 15 H 1.091907 2.612012 1.661902 4.116419 4.814350 16 H 1.084368 2.131284 2.086720 2.723765 3.579708 11 12 13 14 15 11 H 0.000000 12 H 1.871743 0.000000 13 H 2.896051 1.876959 0.000000 14 H 2.065113 2.149270 1.838209 0.000000 15 H 4.603910 3.194489 2.485210 3.117708 0.000000 16 H 4.127689 3.305272 3.139297 2.587621 1.836794 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 1.517768 -0.359614 0.403268 2 6 0 0.627421 -1.241833 -0.108770 3 6 0 -0.795262 -1.160173 -0.155603 4 6 0 -1.582825 -0.192742 0.376559 5 6 0 -0.576905 1.417763 -0.202595 6 6 0 0.778897 1.238343 -0.321274 7 1 0 2.592944 -0.463455 0.271637 8 1 0 1.277444 0.465045 1.057387 9 1 0 1.044376 -2.119330 -0.603583 10 1 0 -1.291721 -1.939384 -0.732354 11 1 0 -2.640380 -0.193713 0.124099 12 1 0 -1.217990 0.432578 1.167166 13 1 0 -0.994319 2.163017 0.475410 14 1 0 -1.298744 0.990214 -0.906932 15 1 0 1.463198 1.891128 0.224498 16 1 0 1.250621 0.563432 -1.026840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6272193 4.2540405 2.4612342 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 235.3309109494 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= 2.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 0.001434 -0.001595 -0.021485 Ang= 2.47 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) = -234.417732201 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0068 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 -0.043091431 0.009036916 -0.023423482 2 6 -0.036569342 -0.032257692 0.046114613 3 6 -0.023202387 0.035311604 0.037597278 4 6 -0.027097425 0.000874438 -0.009642205 5 6 0.040214971 -0.032562623 -0.000602393 6 6 0.052472527 0.025181975 -0.007136721 7 1 0.006133134 -0.000467847 0.004084739 8 1 -0.048761055 0.005984172 0.006981159 9 1 0.002835400 0.000192949 0.000184543 10 1 0.002157132 0.001615077 0.000689854 11 1 0.002807400 -0.000889064 -0.008234520 12 1 -0.031731589 -0.014611381 0.000205080 13 1 0.006199034 0.005465581 -0.000908354 14 1 0.032572018 0.014471356 -0.023280421 15 1 0.016999259 -0.006662713 -0.001630666 16 1 0.048062356 -0.010682750 -0.020998502 ------------------------------------------------------------------- Cartesian Forces: Max 0.052472527 RMS 0.023294675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108302280 RMS 0.018688679 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 --- -0.01088 -0.00285 0.00131 0.00503 0.00918 Eigenvalues --- 0.01290 0.01467 0.01587 0.01720 0.01877 Eigenvalues --- 0.02074 0.02536 0.02754 0.03134 0.03820 Eigenvalues --- 0.04545 0.04788 0.05318 0.05477 0.05956 Eigenvalues --- 0.07021 0.08325 0.11123 0.12576 0.13091 Eigenvalues --- 0.14969 0.16044 0.19410 0.25977 0.28823 Eigenvalues --- 0.31768 0.32774 0.33154 0.34091 0.34920 Eigenvalues --- 0.35189 0.35304 0.36304 0.36334 0.55255 Eigenvalues --- 0.56740 0.621781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D13 D14 R2 R9 D15 1 0.29386 0.27696 -0.25870 -0.25201 0.25174 D2 D43 D47 D7 D10 1 -0.19562 -0.19157 0.18284 0.17684 0.17328 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02573 -0.02573 0.02752 -0.00285 2 R2 -0.41805 0.41805 0.00850 -0.01088 3 R3 0.00308 -0.00308 0.00210 0.00131 4 R4 0.00448 -0.00448 0.00025 0.00503 5 R5 -0.05254 0.05254 -0.00051 0.00918 6 R6 -0.00004 0.00004 0.00171 0.01290 7 R7 0.01598 -0.01598 0.00058 0.01467 8 R8 0.00015 -0.00015 0.00089 0.01587 9 R9 -0.24243 0.24243 0.00186 0.01720 10 R10 0.00324 -0.00324 -0.00007 0.01877 11 R11 -0.01582 0.01582 0.00033 0.02074 12 R12 0.07643 -0.07643 0.00287 0.02536 13 R13 0.00013 -0.00013 0.00409 0.02754 14 R14 -0.00027 0.00027 -0.00029 0.03134 15 R15 0.00035 -0.00035 -0.00429 0.03820 16 R16 0.00167 -0.00167 0.00320 0.04545 17 R17 -0.02180 0.02180 0.00252 0.04788 18 A1 0.03229 -0.03229 0.00770 0.05318 19 A2 0.02879 -0.02879 -0.00007 0.05477 20 A3 0.01947 -0.01947 0.00197 0.05956 21 A4 -0.02777 0.02777 -0.00071 0.07021 22 A5 0.10339 -0.10339 0.01668 0.08325 23 A6 -0.06046 0.06046 -0.01943 0.11123 24 A7 0.03103 -0.03103 -0.00261 0.12576 25 A8 -0.02295 0.02295 -0.00428 0.13091 26 A9 -0.00905 0.00905 0.02722 0.14969 27 A10 0.02891 -0.02891 0.00319 0.16044 28 A11 -0.01045 0.01045 0.05397 0.19410 29 A12 -0.01898 0.01898 -0.00004 0.25977 30 A13 -0.01336 0.01336 -0.03391 0.28823 31 A14 -0.06419 0.06419 -0.00041 0.31768 32 A15 -0.01970 0.01970 -0.00430 0.32774 33 A16 0.02969 -0.02969 -0.00076 0.33154 34 A17 0.11780 -0.11780 -0.03225 0.34091 35 A18 0.06065 -0.06065 0.00308 0.34920 36 A19 0.03886 -0.03886 -0.00035 0.35189 37 A20 0.01623 -0.01623 -0.01078 0.35304 38 A21 0.07934 -0.07934 -0.00055 0.36304 39 A22 -0.04573 0.04573 -0.00194 0.36334 40 A23 0.01917 -0.01917 0.02745 0.55255 41 A24 0.00060 -0.00060 0.00290 0.56740 42 A25 0.06029 -0.06029 0.02503 0.62178 43 A26 0.01081 -0.01081 0.000001000.00000 44 A27 0.05332 -0.05332 0.000001000.00000 45 A28 -0.04177 0.04177 0.000001000.00000 46 A29 0.02603 -0.02603 0.000001000.00000 47 A30 -0.00065 0.00065 0.000001000.00000 48 A31 -0.10748 0.10748 0.000001000.00000 49 A32 0.02411 -0.02411 0.000001000.00000 50 D1 0.11959 -0.11959 0.000001000.00000 51 D2 0.09802 -0.09802 0.000001000.00000 52 D3 0.10865 -0.10865 0.000001000.00000 53 D4 0.08708 -0.08708 0.000001000.00000 54 D5 0.26820 -0.26820 0.000001000.00000 55 D6 0.24663 -0.24663 0.000001000.00000 56 D7 -0.12301 0.12301 0.000001000.00000 57 D8 -0.13805 0.13805 0.000001000.00000 58 D9 -0.15328 0.15328 0.000001000.00000 59 D10 -0.07943 0.07943 0.000001000.00000 60 D11 -0.09447 0.09447 0.000001000.00000 61 D12 -0.10970 0.10970 0.000001000.00000 62 D13 -0.10231 0.10231 0.000001000.00000 63 D14 -0.11736 0.11736 0.000001000.00000 64 D15 -0.13259 0.13259 0.000001000.00000 65 D16 -0.01961 0.01961 0.000001000.00000 66 D17 -0.03073 0.03073 0.000001000.00000 67 D18 0.00204 -0.00204 0.000001000.00000 68 D19 -0.00908 0.00908 0.000001000.00000 69 D20 -0.11694 0.11694 0.000001000.00000 70 D21 -0.12770 0.12770 0.000001000.00000 71 D22 -0.24780 0.24780 0.000001000.00000 72 D23 -0.10598 0.10598 0.000001000.00000 73 D24 -0.11674 0.11674 0.000001000.00000 74 D25 -0.23684 0.23684 0.000001000.00000 75 D26 0.06105 -0.06105 0.000001000.00000 76 D27 0.08142 -0.08142 0.000001000.00000 77 D28 0.09010 -0.09010 0.000001000.00000 78 D29 0.13368 -0.13368 0.000001000.00000 79 D30 0.15405 -0.15405 0.000001000.00000 80 D31 0.16273 -0.16273 0.000001000.00000 81 D32 0.03701 -0.03701 0.000001000.00000 82 D33 0.05739 -0.05739 0.000001000.00000 83 D34 0.06606 -0.06606 0.000001000.00000 84 D35 0.02458 -0.02458 0.000001000.00000 85 D36 -0.11272 0.11272 0.000001000.00000 86 D37 0.02432 -0.02432 0.000001000.00000 87 D38 -0.00794 0.00794 0.000001000.00000 88 D39 0.13595 -0.13595 0.000001000.00000 89 D40 0.04538 -0.04538 0.000001000.00000 90 D41 0.01313 -0.01313 0.000001000.00000 91 D42 0.15701 -0.15701 0.000001000.00000 92 D43 -0.09871 0.09871 0.000001000.00000 93 D44 -0.13097 0.13097 0.000001000.00000 94 D45 0.01291 -0.01291 0.000001000.00000 95 D46 -0.04238 0.04238 0.000001000.00000 96 D47 0.08735 -0.08735 0.000001000.00000 97 D48 0.11460 -0.11460 0.000001000.00000 RFO step: Lambda0=2.613372402D-02 Lambda=-3.55261931D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.03913077 RMS(Int)= 0.00197766 Iteration 2 RMS(Cart)= 0.00165506 RMS(Int)= 0.00113880 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00113880 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55862 0.03681 0.00000 0.02599 0.02584 2.58446 R2 3.59761 0.10830 0.00000 -0.14539 -0.14581 3.45180 R3 2.05634 0.00036 0.00000 -0.00110 -0.00110 2.05525 R4 2.04028 -0.00530 0.00000 0.00217 0.00217 2.04245 R5 2.69436 -0.03034 0.00000 -0.04825 -0.04790 2.64646 R6 2.06032 0.00001 0.00000 -0.00027 -0.00027 2.06005 R7 2.56291 0.03845 0.00000 0.02347 0.02405 2.58696 R8 2.05823 -0.00002 0.00000 -0.00020 -0.00020 2.05803 R9 3.75148 0.05634 0.00000 -0.10351 -0.10420 3.64728 R10 2.05465 -0.00016 0.00000 0.00008 0.00008 2.05472 R11 2.02579 0.00462 0.00000 -0.00626 -0.00519 2.02060 R12 2.59414 0.02089 0.00000 0.04255 0.04215 2.63630 R13 2.06087 -0.01027 0.00000 -0.00368 -0.00449 2.05638 R14 2.07004 -0.01662 0.00000 -0.00250 -0.00250 2.06754 R15 2.06341 -0.00347 0.00000 -0.00452 -0.00452 2.05889 R16 2.04916 -0.01426 0.00000 -0.00204 -0.00204 2.04712 R17 3.54694 0.02466 0.00000 0.04147 0.04217 3.58910 A1 1.71911 0.02419 0.00000 0.02856 0.02981 1.74892 A2 2.14338 -0.00935 0.00000 0.01143 0.01136 2.15474 A3 2.19005 0.01103 0.00000 -0.00857 -0.01512 2.17493 A4 2.00153 -0.01873 0.00000 -0.05763 -0.05867 1.94286 A5 1.05075 0.02243 0.00000 0.10415 0.10595 1.15670 A6 1.94562 -0.00429 0.00000 -0.01133 -0.00906 1.93656 A7 2.25397 -0.01275 0.00000 -0.01672 -0.01791 2.23605 A8 2.03149 0.00641 0.00000 0.00126 0.00158 2.03307 A9 1.99631 0.00618 0.00000 0.01375 0.01410 2.01041 A10 2.22358 -0.00730 0.00000 -0.01542 -0.01584 2.20774 A11 2.01666 0.00217 0.00000 0.01380 0.01383 2.03049 A12 2.04139 0.00497 0.00000 0.00005 0.00007 2.04146 A13 1.74159 0.02331 0.00000 0.01603 0.01669 1.75828 A14 2.06358 -0.00436 0.00000 -0.01079 -0.01112 2.05246 A15 2.10348 0.01279 0.00000 -0.00653 -0.00915 2.09433 A16 2.01069 -0.01548 0.00000 -0.03166 -0.03215 1.97854 A17 1.12573 0.00256 0.00000 0.08208 0.08261 1.20835 A18 2.09763 -0.01023 0.00000 0.00434 0.00481 2.10243 A19 2.00384 -0.00036 0.00000 0.00675 0.00612 2.00997 A20 1.75084 -0.01104 0.00000 -0.00265 -0.00268 1.74815 A21 1.08947 0.02322 0.00000 0.08329 0.08381 1.17327 A22 2.11892 0.00096 0.00000 -0.01968 -0.01970 2.09921 A23 2.14626 -0.00324 0.00000 -0.00083 -0.00315 2.14311 A24 1.99791 0.00020 0.00000 0.00416 0.00305 2.00096 A25 2.04892 -0.03587 0.00000 -0.01185 -0.01230 2.03663 A26 1.63920 0.01804 0.00000 0.01264 0.01303 1.65223 A27 1.11116 0.04039 0.00000 0.09338 0.09355 1.20471 A28 2.09164 -0.00049 0.00000 -0.01740 -0.01773 2.07391 A29 2.17396 -0.00911 0.00000 0.00029 -0.00126 2.17270 A30 2.00942 0.00702 0.00000 0.00505 0.00233 2.01175 A31 1.88234 0.00043 0.00000 -0.08920 -0.08815 1.79420 A32 1.20758 0.01764 0.00000 0.02175 0.02118 1.22876 D1 -0.78775 -0.01204 0.00000 -0.00071 -0.00151 -0.78926 D2 2.29291 -0.01530 0.00000 -0.03695 -0.03736 2.25555 D3 -3.00029 -0.00240 0.00000 0.04412 0.04378 -2.95651 D4 0.08036 -0.00566 0.00000 0.00788 0.00793 0.08829 D5 0.24727 0.03123 0.00000 0.15309 0.15257 0.39984 D6 -2.95526 0.02797 0.00000 0.11684 0.11672 -2.83854 D7 0.81917 0.00699 0.00000 0.00634 0.00712 0.82629 D8 3.03007 0.00206 0.00000 -0.01168 -0.01121 3.01886 D9 -1.22552 -0.00611 0.00000 -0.02812 -0.02647 -1.25199 D10 3.12626 0.00189 0.00000 0.00672 0.00717 3.13343 D11 -0.94603 -0.00304 0.00000 -0.01130 -0.01116 -0.95718 D12 1.08157 -0.01121 0.00000 -0.02774 -0.02642 1.05515 D13 -1.38358 0.01379 0.00000 0.05793 0.05510 -1.32849 D14 0.82732 0.00886 0.00000 0.03991 0.03677 0.86409 D15 2.85491 0.00069 0.00000 0.02347 0.02151 2.87642 D16 -0.06680 0.00470 0.00000 0.00242 0.00224 -0.06456 D17 3.01250 0.00171 0.00000 -0.02858 -0.02847 2.98402 D18 3.13471 0.00788 0.00000 0.03840 0.03804 -3.11043 D19 -0.06917 0.00489 0.00000 0.00741 0.00732 -0.06185 D20 0.78676 0.00699 0.00000 -0.01809 -0.01747 0.76929 D21 2.98011 0.00281 0.00000 -0.05257 -0.05213 2.92798 D22 -0.36656 -0.00832 0.00000 -0.12315 -0.12271 -0.48927 D23 -2.29177 0.01011 0.00000 0.01287 0.01300 -2.27877 D24 -0.09843 0.00593 0.00000 -0.02161 -0.02166 -0.12009 D25 2.83809 -0.00519 0.00000 -0.09219 -0.09224 2.74585 D26 -0.52948 -0.00183 0.00000 0.00292 0.00242 -0.52706 D27 -2.83133 0.00584 0.00000 0.02582 0.02575 -2.80558 D28 1.49130 0.00062 0.00000 0.02130 0.02112 1.51243 D29 -2.75855 -0.00435 0.00000 0.02315 0.02271 -2.73584 D30 1.22278 0.00332 0.00000 0.04604 0.04605 1.26883 D31 -0.73777 -0.00190 0.00000 0.04153 0.04142 -0.69635 D32 1.55192 0.00170 0.00000 -0.01725 -0.01631 1.53561 D33 -0.74994 0.00937 0.00000 0.00565 0.00703 -0.74291 D34 -2.71049 0.00414 0.00000 0.00113 0.00240 -2.70809 D35 1.92988 0.01570 0.00000 0.05322 0.05413 1.98401 D36 -1.42078 0.00512 0.00000 -0.02054 -0.02041 -1.44120 D37 -0.20884 0.00433 0.00000 -0.00580 -0.00544 -0.21428 D38 -2.17597 0.00948 0.00000 0.00035 0.00046 -2.17552 D39 1.10953 0.03147 0.00000 0.10566 0.10579 1.21531 D40 1.90110 -0.01151 0.00000 -0.02084 -0.02103 1.88007 D41 -0.06604 -0.00636 0.00000 -0.01470 -0.01513 -0.08117 D42 -3.06372 0.01564 0.00000 0.09062 0.09020 -2.97352 D43 -1.46649 -0.02300 0.00000 -0.11107 -0.11094 -1.57742 D44 2.84956 -0.01785 0.00000 -0.10493 -0.10504 2.74452 D45 -0.14812 0.00415 0.00000 0.00038 0.00029 -0.14783 D46 -1.84260 0.00169 0.00000 0.01106 0.00986 -1.83274 D47 1.50703 0.01271 0.00000 0.09442 0.09328 1.60031 D48 -0.80304 0.00552 0.00000 0.04424 0.04338 -0.75965 Item Value Threshold Converged? Maximum Force 0.108302 0.000450 NO RMS Force 0.018689 0.000300 NO Maximum Displacement 0.152518 0.001800 NO RMS Displacement 0.039018 0.001200 NO Predicted change in Energy=-2.189322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.120790 -1.194406 -0.052948 2 6 0 1.971781 -2.021970 1.025644 3 6 0 2.015003 -3.421463 1.053933 4 6 0 2.148789 -4.253859 -0.024616 5 6 0 3.542138 -3.348887 -1.006824 6 6 0 3.572422 -1.962734 -0.852294 7 1 0 2.239567 -0.116522 0.030186 8 1 0 1.948390 -1.486306 -1.079224 9 1 0 1.890681 -1.540507 2.000325 10 1 0 2.024128 -3.884777 2.039482 11 1 0 2.369268 -5.300437 0.171123 12 1 0 1.795866 -3.944762 -0.985457 13 1 0 3.398800 -3.788077 -1.992077 14 1 0 3.934405 -4.037862 -0.252843 15 1 0 3.527388 -1.333987 -1.740940 16 1 0 3.856715 -1.453393 0.060541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367635 0.000000 3 C 2.489208 1.400446 0.000000 4 C 3.059713 2.472996 1.368960 0.000000 5 C 2.751709 2.890961 2.565955 1.930059 0.000000 6 C 1.826614 2.468241 2.861318 2.821531 1.395069 7 H 1.087590 2.166420 3.467148 4.138696 3.635968 8 H 1.080819 2.172084 2.880907 2.968452 2.452445 9 H 2.094914 1.090132 2.109291 3.395481 3.878207 10 H 3.409649 2.121475 1.089060 2.100539 3.445506 11 H 4.119642 3.411239 2.106040 1.087313 2.563539 12 H 2.922261 2.787938 2.116831 1.069257 1.845262 13 H 3.481474 3.776527 3.365631 2.377053 1.088190 14 H 3.378520 3.090347 2.402440 1.813055 1.094096 15 H 2.201663 3.247648 3.802128 3.656769 2.144520 16 H 1.758803 2.192643 2.872635 3.281292 2.197982 6 7 8 9 10 6 C 0.000000 7 H 2.442084 0.000000 8 H 1.707619 1.786583 0.000000 9 H 3.338257 2.455789 3.080566 0.000000 10 H 3.801819 4.275913 3.935064 2.348392 0.000000 11 H 3.692590 5.187452 4.035853 4.208575 2.369384 12 H 2.665018 3.985451 2.464967 3.834622 3.034132 13 H 2.158964 4.348987 2.869694 4.823408 4.260580 14 H 2.190097 4.281295 3.337304 3.935779 2.987867 15 H 1.089515 2.505512 1.718809 4.088829 4.801865 16 H 1.083291 2.098408 2.223028 2.763266 3.631282 11 12 13 14 15 11 H 0.000000 12 H 1.871984 0.000000 13 H 2.833126 1.899272 0.000000 14 H 2.055115 2.262463 1.836899 0.000000 15 H 4.553016 3.222587 2.470256 3.113042 0.000000 16 H 4.126073 3.398254 3.142241 2.604559 1.835224 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 1.470279 -0.402747 0.399381 2 6 0 0.543894 -1.275589 -0.101002 3 6 0 -0.847678 -1.125657 -0.148919 4 6 0 -1.572843 -0.086077 0.368247 5 6 0 -0.504475 1.416684 -0.202214 6 6 0 0.862126 1.162234 -0.319996 7 1 0 2.541832 -0.515770 0.251554 8 1 0 1.259912 0.361046 1.134592 9 1 0 0.932321 -2.163510 -0.600109 10 1 0 -1.394354 -1.870549 -0.725403 11 1 0 -2.617712 -0.007211 0.077935 12 1 0 -1.201986 0.457193 1.211237 13 1 0 -0.863190 2.179518 0.485947 14 1 0 -1.232599 1.103966 -0.956593 15 1 0 1.562682 1.790388 0.229265 16 1 0 1.305278 0.531838 -1.081401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7165892 4.3113221 2.5133644 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 236.3983433307 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= 2.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999633 0.001230 0.001908 0.027001 Ang= 3.11 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) = -234.440533013 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0073 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 -0.026862763 -0.001619288 -0.042672731 2 6 -0.033561865 -0.027422753 0.048441524 3 6 -0.020810922 0.032429561 0.038860000 4 6 -0.011777528 0.008960542 -0.022091459 5 6 0.026492479 -0.041776042 0.012521584 6 6 0.033979314 0.035257736 0.007510333 7 1 0.003483756 -0.000844711 0.004935553 8 1 -0.051368478 0.007936595 0.007980828 9 1 0.002336651 0.000076860 0.000415868 10 1 0.000998138 0.001706118 0.000986260 11 1 0.001099874 -0.000751120 -0.009223393 12 1 -0.034845910 -0.015800917 -0.000895375 13 1 0.007890774 0.004472150 -0.001859269 14 1 0.034162864 0.015395996 -0.023029811 15 1 0.018783385 -0.005498225 -0.002322267 16 1 0.050000230 -0.012522500 -0.019557643 ------------------------------------------------------------------- Cartesian Forces: Max 0.051368478 RMS 0.022977690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089056480 RMS 0.017124744 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 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02018 -0.00684 0.00137 0.00500 0.00912 Eigenvalues --- 0.01301 0.01460 0.01576 0.01712 0.01870 Eigenvalues --- 0.02065 0.02510 0.02777 0.03112 0.03779 Eigenvalues --- 0.04542 0.04749 0.05234 0.05436 0.05916 Eigenvalues --- 0.06981 0.08284 0.10979 0.12552 0.13053 Eigenvalues --- 0.14893 0.15943 0.19454 0.25758 0.28809 Eigenvalues --- 0.31655 0.32759 0.33149 0.34079 0.34907 Eigenvalues --- 0.35188 0.35304 0.36303 0.36333 0.55209 Eigenvalues --- 0.56673 0.618621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D14 D15 1 0.29106 0.25836 -0.25585 -0.23903 -0.23862 D43 D47 A27 D2 D7 1 0.20089 -0.19438 -0.18742 0.17398 -0.17373 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02596 -0.02596 0.01038 -0.00684 2 R2 -0.38814 0.38814 -0.01647 -0.02018 3 R3 0.00337 -0.00337 0.00221 0.00137 4 R4 0.00461 -0.00461 0.00028 0.00500 5 R5 -0.04725 0.04725 -0.00040 0.00912 6 R6 -0.00002 0.00002 0.00163 0.01301 7 R7 0.01763 -0.01763 0.00088 0.01460 8 R8 0.00019 -0.00019 0.00119 0.01576 9 R9 -0.22946 0.22946 0.00212 0.01712 10 R10 0.00343 -0.00343 -0.00108 0.01870 11 R11 -0.01101 0.01101 0.00171 0.02065 12 R12 0.07322 -0.07322 0.00271 0.02510 13 R13 0.00057 -0.00057 0.00317 0.02777 14 R14 0.00000 0.00000 -0.00045 0.03112 15 R15 0.00090 -0.00090 -0.00472 0.03779 16 R16 0.00212 -0.00212 0.00067 0.04542 17 R17 -0.01247 0.01247 0.00233 0.04749 18 A1 0.03597 -0.03597 0.00949 0.05234 19 A2 0.02145 -0.02145 0.00029 0.05436 20 A3 0.00907 -0.00907 0.00229 0.05916 21 A4 -0.02536 0.02536 0.00111 0.06981 22 A5 0.10096 -0.10096 0.01347 0.08284 23 A6 -0.05488 0.05488 -0.01638 0.10979 24 A7 0.02941 -0.02941 -0.00071 0.12552 25 A8 -0.02199 0.02199 -0.00361 0.13053 26 A9 -0.00852 0.00852 0.02518 0.14893 27 A10 0.02875 -0.02875 0.00243 0.15943 28 A11 -0.01135 0.01135 0.04909 0.19454 29 A12 -0.01778 0.01778 0.00003 0.25758 30 A13 -0.00836 0.00836 -0.03143 0.28809 31 A14 -0.06314 0.06314 -0.00068 0.31655 32 A15 -0.02308 0.02308 -0.00340 0.32759 33 A16 0.02854 -0.02854 0.00016 0.33149 34 A17 0.11588 -0.11588 -0.02656 0.34079 35 A18 0.05323 -0.05323 0.00293 0.34907 36 A19 0.03834 -0.03834 -0.00031 0.35188 37 A20 0.01786 -0.01786 -0.00940 0.35304 38 A21 0.07768 -0.07768 -0.00070 0.36303 39 A22 -0.04563 0.04563 -0.00194 0.36333 40 A23 0.01128 -0.01128 0.02763 0.55209 41 A24 -0.00272 0.00272 0.00221 0.56673 42 A25 0.05992 -0.05992 0.02375 0.61862 43 A26 0.01227 -0.01227 0.000001000.00000 44 A27 0.05143 -0.05143 0.000001000.00000 45 A28 -0.04101 0.04101 0.000001000.00000 46 A29 0.01587 -0.01587 0.000001000.00000 47 A30 -0.00362 0.00362 0.000001000.00000 48 A31 -0.09975 0.09975 0.000001000.00000 49 A32 0.02210 -0.02210 0.000001000.00000 50 D1 0.12442 -0.12442 0.000001000.00000 51 D2 0.10902 -0.10902 0.000001000.00000 52 D3 0.11178 -0.11178 0.000001000.00000 53 D4 0.09638 -0.09638 0.000001000.00000 54 D5 0.27077 -0.27077 0.000001000.00000 55 D6 0.25537 -0.25537 0.000001000.00000 56 D7 -0.12752 0.12752 0.000001000.00000 57 D8 -0.14124 0.14124 0.000001000.00000 58 D9 -0.15454 0.15454 0.000001000.00000 59 D10 -0.09150 0.09150 0.000001000.00000 60 D11 -0.10523 0.10523 0.000001000.00000 61 D12 -0.11852 0.11852 0.000001000.00000 62 D13 -0.11524 0.11524 0.000001000.00000 63 D14 -0.12897 0.12897 0.000001000.00000 64 D15 -0.14227 0.14227 0.000001000.00000 65 D16 -0.01639 0.01639 0.000001000.00000 66 D17 -0.02256 0.02256 0.000001000.00000 67 D18 -0.00050 0.00050 0.000001000.00000 68 D19 -0.00666 0.00666 0.000001000.00000 69 D20 -0.12009 0.12009 0.000001000.00000 70 D21 -0.12663 0.12663 0.000001000.00000 71 D22 -0.24904 0.24904 0.000001000.00000 72 D23 -0.11422 0.11422 0.000001000.00000 73 D24 -0.12075 0.12075 0.000001000.00000 74 D25 -0.24317 0.24317 0.000001000.00000 75 D26 0.06535 -0.06535 0.000001000.00000 76 D27 0.08532 -0.08532 0.000001000.00000 77 D28 0.09355 -0.09355 0.000001000.00000 78 D29 0.13237 -0.13237 0.000001000.00000 79 D30 0.15234 -0.15234 0.000001000.00000 80 D31 0.16057 -0.16057 0.000001000.00000 81 D32 0.04481 -0.04481 0.000001000.00000 82 D33 0.06478 -0.06478 0.000001000.00000 83 D34 0.07301 -0.07301 0.000001000.00000 84 D35 0.02548 -0.02548 0.000001000.00000 85 D36 -0.11941 0.11941 0.000001000.00000 86 D37 0.02616 -0.02616 0.000001000.00000 87 D38 -0.00721 0.00721 0.000001000.00000 88 D39 0.13583 -0.13583 0.000001000.00000 89 D40 0.04825 -0.04825 0.000001000.00000 90 D41 0.01488 -0.01488 0.000001000.00000 91 D42 0.15792 -0.15792 0.000001000.00000 92 D43 -0.09537 0.09537 0.000001000.00000 93 D44 -0.12874 0.12874 0.000001000.00000 94 D45 0.01430 -0.01430 0.000001000.00000 95 D46 -0.05117 0.05117 0.000001000.00000 96 D47 0.07810 -0.07810 0.000001000.00000 97 D48 0.11375 -0.11375 0.000001000.00000 RFO step: Lambda0=7.511515345D-03 Lambda=-4.00141665D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.03748227 RMS(Int)= 0.00201668 Iteration 2 RMS(Cart)= 0.00174179 RMS(Int)= 0.00107413 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00107412 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58446 0.03892 0.00000 0.03148 0.03136 2.61582 R2 3.45180 0.08906 0.00000 -0.13350 -0.13393 3.31787 R3 2.05525 -0.00008 0.00000 -0.00134 -0.00134 2.05391 R4 2.04245 -0.00152 0.00000 0.00564 0.00564 2.04809 R5 2.64646 -0.02718 0.00000 -0.04249 -0.04197 2.60449 R6 2.06005 0.00023 0.00000 -0.00012 -0.00012 2.05993 R7 2.58696 0.04045 0.00000 0.02954 0.03029 2.61725 R8 2.05803 0.00018 0.00000 -0.00020 -0.00020 2.05782 R9 3.64728 0.04133 0.00000 -0.10154 -0.10211 3.54517 R10 2.05472 -0.00071 0.00000 -0.00019 -0.00019 2.05454 R11 2.02060 0.00479 0.00000 -0.00312 -0.00226 2.01835 R12 2.63630 0.02276 0.00000 0.04564 0.04505 2.68134 R13 2.05638 -0.00676 0.00000 -0.00203 -0.00285 2.05354 R14 2.06754 -0.01332 0.00000 -0.00184 -0.00184 2.06571 R15 2.05889 -0.00205 0.00000 -0.00332 -0.00332 2.05556 R16 2.04712 -0.00924 0.00000 0.00021 0.00021 2.04734 R17 3.58910 0.02081 0.00000 0.03577 0.03631 3.62541 A1 1.74892 0.02074 0.00000 0.02190 0.02262 1.77154 A2 2.15474 -0.00963 0.00000 -0.00238 -0.00278 2.15196 A3 2.17493 0.00592 0.00000 -0.01592 -0.02228 2.15266 A4 1.94286 -0.01650 0.00000 -0.03862 -0.03919 1.90367 A5 1.15670 0.02722 0.00000 0.11729 0.11909 1.27579 A6 1.93656 -0.00210 0.00000 -0.00154 -0.00079 1.93577 A7 2.23605 -0.01251 0.00000 -0.01948 -0.02039 2.21566 A8 2.03307 0.00660 0.00000 0.00416 0.00446 2.03753 A9 2.01041 0.00566 0.00000 0.01347 0.01387 2.02428 A10 2.20774 -0.00732 0.00000 -0.01891 -0.01896 2.18878 A11 2.03049 0.00196 0.00000 0.01356 0.01350 2.04399 A12 2.04146 0.00513 0.00000 0.00371 0.00366 2.04512 A13 1.75828 0.01973 0.00000 0.01248 0.01280 1.77108 A14 2.05246 -0.00315 0.00000 -0.00646 -0.00678 2.04568 A15 2.09433 0.01036 0.00000 -0.00487 -0.00701 2.08733 A16 1.97854 -0.01414 0.00000 -0.02621 -0.02630 1.95225 A17 1.20835 0.00581 0.00000 0.07989 0.08030 1.28864 A18 2.10243 -0.01001 0.00000 -0.00643 -0.00651 2.09593 A19 2.00997 0.00086 0.00000 0.00534 0.00470 2.01466 A20 1.74815 -0.00996 0.00000 -0.00599 -0.00591 1.74224 A21 1.17327 0.02329 0.00000 0.08810 0.08877 1.26204 A22 2.09921 -0.00041 0.00000 -0.01757 -0.01769 2.08153 A23 2.14311 -0.00403 0.00000 -0.01096 -0.01337 2.12974 A24 2.00096 0.00080 0.00000 0.00516 0.00409 2.00505 A25 2.03663 -0.03262 0.00000 -0.01456 -0.01474 2.02189 A26 1.65223 0.01690 0.00000 0.01206 0.01241 1.66464 A27 1.20471 0.04172 0.00000 0.11068 0.11136 1.31607 A28 2.07391 -0.00147 0.00000 -0.01623 -0.01681 2.05710 A29 2.17270 -0.00908 0.00000 -0.01745 -0.01980 2.15289 A30 2.01175 0.00526 0.00000 0.00953 0.00620 2.01796 A31 1.79420 -0.00333 0.00000 -0.08378 -0.08272 1.71147 A32 1.22876 0.01583 0.00000 0.02138 0.02067 1.24943 D1 -0.78926 -0.01342 0.00000 -0.01551 -0.01620 -0.80546 D2 2.25555 -0.01643 0.00000 -0.03908 -0.03939 2.21616 D3 -2.95651 -0.00348 0.00000 0.01887 0.01857 -2.93794 D4 0.08829 -0.00649 0.00000 -0.00470 -0.00461 0.08368 D5 0.39984 0.03317 0.00000 0.14337 0.14237 0.54220 D6 -2.83854 0.03017 0.00000 0.11979 0.11918 -2.71936 D7 0.82629 0.00885 0.00000 0.01820 0.01893 0.84522 D8 3.01886 0.00348 0.00000 0.00001 0.00025 3.01911 D9 -1.25199 -0.00118 0.00000 -0.00446 -0.00310 -1.25510 D10 3.13343 0.00149 0.00000 0.00733 0.00760 3.14103 D11 -0.95718 -0.00388 0.00000 -0.01086 -0.01109 -0.96827 D12 1.05515 -0.00854 0.00000 -0.01533 -0.01444 1.04071 D13 -1.32849 0.01286 0.00000 0.05332 0.05098 -1.27750 D14 0.86409 0.00749 0.00000 0.03512 0.03230 0.89639 D15 2.87642 0.00284 0.00000 0.03065 0.02894 2.90536 D16 -0.06456 0.00458 0.00000 0.00512 0.00478 -0.05978 D17 2.98402 0.00179 0.00000 -0.01619 -0.01612 2.96790 D18 -3.11043 0.00749 0.00000 0.02884 0.02824 -3.08219 D19 -0.06185 0.00470 0.00000 0.00753 0.00733 -0.05452 D20 0.76929 0.00746 0.00000 -0.00599 -0.00545 0.76385 D21 2.92798 0.00262 0.00000 -0.03351 -0.03296 2.89501 D22 -0.48927 -0.01014 0.00000 -0.10499 -0.10465 -0.59391 D23 -2.27877 0.01042 0.00000 0.01499 0.01501 -2.26376 D24 -0.12009 0.00558 0.00000 -0.01254 -0.01251 -0.13260 D25 2.74585 -0.00718 0.00000 -0.08401 -0.08419 2.66166 D26 -0.52706 -0.00337 0.00000 -0.00807 -0.00854 -0.53560 D27 -2.80558 0.00429 0.00000 0.01555 0.01550 -2.79008 D28 1.51243 -0.00081 0.00000 0.00597 0.00603 1.51846 D29 -2.73584 -0.00504 0.00000 0.00596 0.00565 -2.73019 D30 1.26883 0.00262 0.00000 0.02958 0.02969 1.29852 D31 -0.69635 -0.00248 0.00000 0.02000 0.02022 -0.67613 D32 1.53561 0.00129 0.00000 -0.01642 -0.01583 1.51978 D33 -0.74291 0.00896 0.00000 0.00721 0.00821 -0.73470 D34 -2.70809 0.00385 0.00000 -0.00237 -0.00126 -2.70935 D35 1.98401 0.01584 0.00000 0.04711 0.04793 2.03194 D36 -1.44120 0.00392 0.00000 -0.02643 -0.02588 -1.46708 D37 -0.21428 0.00346 0.00000 -0.00575 -0.00546 -0.21974 D38 -2.17552 0.00749 0.00000 0.00183 0.00182 -2.17370 D39 1.21531 0.03287 0.00000 0.11979 0.11937 1.33469 D40 1.88007 -0.01057 0.00000 -0.02485 -0.02495 1.85512 D41 -0.08117 -0.00654 0.00000 -0.01728 -0.01767 -0.09884 D42 -2.97352 0.01884 0.00000 0.10068 0.09988 -2.87364 D43 -1.57742 -0.02448 0.00000 -0.11407 -0.11349 -1.69092 D44 2.74452 -0.02045 0.00000 -0.10649 -0.10621 2.63831 D45 -0.14783 0.00493 0.00000 0.01146 0.01134 -0.13649 D46 -1.83274 0.00100 0.00000 0.01116 0.01010 -1.82264 D47 1.60031 0.01465 0.00000 0.09587 0.09524 1.69555 D48 -0.75965 0.00629 0.00000 0.03888 0.03834 -0.72132 Item Value Threshold Converged? Maximum Force 0.089056 0.000450 NO RMS Force 0.017125 0.000300 NO Maximum Displacement 0.171680 0.001800 NO RMS Displacement 0.037215 0.001200 NO Predicted change in Energy=-3.305904D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.140530 -1.221669 -0.077974 2 6 0 1.963148 -2.034974 1.027995 3 6 0 1.999181 -3.412420 1.057716 4 6 0 2.156682 -4.235012 -0.045339 5 6 0 3.525813 -3.352859 -0.976334 6 6 0 3.559293 -1.943087 -0.819123 7 1 0 2.282804 -0.146216 -0.011113 8 1 0 1.857541 -1.512708 -1.082884 9 1 0 1.890087 -1.538178 1.995522 10 1 0 2.005021 -3.887685 2.037465 11 1 0 2.401691 -5.277414 0.142829 12 1 0 1.738472 -3.944311 -0.984141 13 1 0 3.377056 -3.773457 -1.967218 14 1 0 3.995362 -4.027776 -0.255965 15 1 0 3.527661 -1.330494 -1.717423 16 1 0 3.935791 -1.451690 0.070000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384231 0.000000 3 C 2.471672 1.378237 0.000000 4 C 3.013564 2.455538 1.384990 0.000000 5 C 2.695929 2.862879 2.543917 1.876024 0.000000 6 C 1.755743 2.442942 2.848756 2.796244 1.418906 7 H 1.086881 2.179296 3.448322 4.090884 3.572014 8 H 1.083804 2.177091 2.865508 2.928639 2.486090 9 H 2.112412 1.090070 2.098609 3.392506 3.847154 10 H 3.406037 2.110290 1.088953 2.117005 3.417870 11 H 4.070138 3.389580 2.115948 1.087215 2.494010 12 H 2.897511 2.782936 2.126043 1.068063 1.882675 13 H 3.407325 3.740690 3.343519 2.322922 1.086684 14 H 3.368430 3.122452 2.467623 1.862271 1.093124 15 H 2.150295 3.237486 3.791051 3.621005 2.153875 16 H 1.815976 2.269207 2.927543 3.305362 2.208471 6 7 8 9 10 6 C 0.000000 7 H 2.347562 0.000000 8 H 1.775036 1.787971 0.000000 9 H 3.297336 2.473534 3.078683 0.000000 10 H 3.789105 4.274626 3.924136 2.352691 0.000000 11 H 3.658296 5.134883 3.996434 4.204294 2.382926 12 H 2.710630 3.958359 2.436518 3.832865 3.033869 13 H 2.168314 4.263873 2.863906 4.786529 4.234739 14 H 2.203005 4.249625 3.402887 3.962256 3.039886 15 H 1.087756 2.421503 1.795868 4.063341 4.791330 16 H 1.083403 2.107892 2.377391 2.810698 3.678705 11 12 13 14 15 11 H 0.000000 12 H 1.867374 0.000000 13 H 2.768668 1.918486 0.000000 14 H 2.064078 2.372923 1.837218 0.000000 15 H 4.506276 3.251298 2.460315 3.103213 0.000000 16 H 4.122491 3.486056 3.138956 2.597310 1.837427 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 1.429980 -0.420141 0.402030 2 6 0 0.482623 -1.295766 -0.099859 3 6 0 -0.881070 -1.102101 -0.148549 4 6 0 -1.554846 -0.006581 0.365317 5 6 0 -0.458795 1.405934 -0.202962 6 6 0 0.921234 1.097405 -0.319682 7 1 0 2.498721 -0.545485 0.249085 8 1 0 1.233775 0.266413 1.217369 9 1 0 0.856693 -2.187033 -0.603812 10 1 0 -1.463832 -1.818814 -0.725204 11 1 0 -2.587526 0.132332 0.054974 12 1 0 -1.194320 0.465695 1.252861 13 1 0 -0.773502 2.177146 0.494945 14 1 0 -1.170093 1.193839 -1.005453 15 1 0 1.628351 1.714115 0.230651 16 1 0 1.336982 0.529292 -1.143188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7924446 4.3570033 2.5648055 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 237.2726609415 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= 1.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.000542 0.001773 0.018917 Ang= 2.18 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) = -234.472985896 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0077 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 -0.008814742 -0.012801144 -0.057943840 2 6 -0.029907373 -0.019738054 0.048578807 3 6 -0.018249782 0.025775549 0.037446285 4 6 0.003885045 0.018395899 -0.032309534 5 6 0.012649239 -0.049724773 0.023616938 6 6 0.014015005 0.042841873 0.021256149 7 1 0.000174667 -0.000348823 0.005336254 8 1 -0.051067163 0.009616622 0.009248241 9 1 0.001391696 -0.000020419 0.000544030 10 1 -0.000357647 0.001520741 0.001124345 11 1 -0.000614106 -0.000806840 -0.009026665 12 1 -0.037958389 -0.016441696 -0.000687078 13 1 0.010043699 0.003650163 -0.002871937 14 1 0.035044715 0.015942165 -0.022836960 15 1 0.020406145 -0.004335804 -0.003164648 16 1 0.049358990 -0.013525460 -0.018310386 ------------------------------------------------------------------- Cartesian Forces: Max 0.057943840 RMS 0.023653151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067731316 RMS 0.015358057 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 --- -0.04197 0.00112 0.00490 0.00730 0.00904 Eigenvalues --- 0.01322 0.01466 0.01608 0.01714 0.01947 Eigenvalues --- 0.02355 0.02524 0.02848 0.03114 0.03773 Eigenvalues --- 0.04541 0.04714 0.05390 0.05419 0.05896 Eigenvalues --- 0.06943 0.08293 0.10830 0.12559 0.13018 Eigenvalues --- 0.15036 0.15853 0.19337 0.25504 0.28839 Eigenvalues --- 0.31536 0.32748 0.33175 0.34201 0.34930 Eigenvalues --- 0.35187 0.35310 0.36302 0.36339 0.55223 Eigenvalues --- 0.56631 0.619941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D44 D6 1 0.43293 0.35180 -0.26086 0.23414 -0.23404 D42 A5 D39 D43 A27 1 -0.22089 -0.21631 -0.21610 0.20892 -0.20345 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02475 -0.07226 -0.04587 -0.04197 2 R2 -0.35975 0.43293 0.00037 0.00112 3 R3 0.00370 0.00152 -0.00208 0.00490 4 R4 0.00428 -0.03019 0.00974 0.00730 5 R5 -0.04170 0.06505 -0.00026 0.00904 6 R6 -0.00002 0.00064 0.00333 0.01322 7 R7 0.01809 -0.06730 0.00150 0.01466 8 R8 0.00023 0.00040 -0.00160 0.01608 9 R9 -0.21552 0.35180 0.00412 0.01714 10 R10 0.00363 0.00104 0.00158 0.01947 11 R11 -0.00688 -0.00354 -0.00465 0.02355 12 R12 0.06874 -0.10512 -0.00711 0.02524 13 R13 0.00040 -0.00099 0.00468 0.02848 14 R14 0.00024 -0.00790 -0.00184 0.03114 15 R15 0.00139 -0.00329 -0.00908 0.03773 16 R16 0.00233 -0.02150 -0.00115 0.04541 17 R17 -0.00486 0.00502 0.00530 0.04714 18 A1 0.04017 -0.02763 0.00816 0.05390 19 A2 0.01585 0.02106 0.01659 0.05419 20 A3 -0.00076 0.04042 0.00692 0.05896 21 A4 -0.02365 0.00602 0.00366 0.06943 22 A5 0.09420 -0.21631 0.02045 0.08293 23 A6 -0.05228 0.01012 -0.02668 0.10830 24 A7 0.02956 0.04749 0.00054 0.12559 25 A8 -0.02168 -0.01788 -0.00496 0.13018 26 A9 -0.00874 -0.02683 0.04090 0.15036 27 A10 0.03029 0.04009 0.00325 0.15853 28 A11 -0.01259 -0.02424 0.08723 0.19337 29 A12 -0.01772 -0.01348 0.00077 0.25504 30 A13 -0.00351 -0.01310 -0.05474 0.28839 31 A14 -0.06268 0.01536 -0.00155 0.31536 32 A15 -0.02668 0.01539 0.00389 0.32748 33 A16 0.02815 0.02009 0.00447 0.33175 34 A17 0.11226 -0.15446 -0.04138 0.34201 35 A18 0.04650 0.01969 0.00145 0.34930 36 A19 0.03801 -0.01537 -0.00045 0.35187 37 A20 0.02006 -0.01663 -0.01624 0.35310 38 A21 0.07390 -0.15602 -0.00147 0.36302 39 A22 -0.04550 0.03853 -0.00421 0.36339 40 A23 0.00412 0.03208 0.05107 0.55223 41 A24 -0.00654 -0.00280 0.00315 0.56631 42 A25 0.06148 -0.00596 0.04394 0.61994 43 A26 0.01349 -0.03678 0.000001000.00000 44 A27 0.04620 -0.20345 0.000001000.00000 45 A28 -0.04072 0.03940 0.000001000.00000 46 A29 0.00652 0.06650 0.000001000.00000 47 A30 -0.00818 -0.02319 0.000001000.00000 48 A31 -0.09086 0.17086 0.000001000.00000 49 A32 0.01919 -0.00421 0.000001000.00000 50 D1 0.13068 0.01334 0.000001000.00000 51 D2 0.12065 0.04017 0.000001000.00000 52 D3 0.11625 0.01634 0.000001000.00000 53 D4 0.10622 0.04317 0.000001000.00000 54 D5 0.26877 -0.26086 0.000001000.00000 55 D6 0.25874 -0.23404 0.000001000.00000 56 D7 -0.13354 -0.03973 0.000001000.00000 57 D8 -0.14598 -0.01922 0.000001000.00000 58 D9 -0.15855 -0.03055 0.000001000.00000 59 D10 -0.10230 -0.02860 0.000001000.00000 60 D11 -0.11474 -0.00809 0.000001000.00000 61 D12 -0.12732 -0.01942 0.000001000.00000 62 D13 -0.12832 -0.07721 0.000001000.00000 63 D14 -0.14077 -0.05670 0.000001000.00000 64 D15 -0.15334 -0.06803 0.000001000.00000 65 D16 -0.01426 0.00261 0.000001000.00000 66 D17 -0.01579 0.02685 0.000001000.00000 67 D18 -0.00350 -0.02453 0.000001000.00000 68 D19 -0.00503 -0.00028 0.000001000.00000 69 D20 -0.12370 0.01231 0.000001000.00000 70 D21 -0.12614 0.03658 0.000001000.00000 71 D22 -0.24901 0.19616 0.000001000.00000 72 D23 -0.12247 -0.01132 0.000001000.00000 73 D24 -0.12491 0.01295 0.000001000.00000 74 D25 -0.24778 0.17253 0.000001000.00000 75 D26 0.07050 0.02362 0.000001000.00000 76 D27 0.08969 -0.00316 0.000001000.00000 77 D28 0.09819 0.00335 0.000001000.00000 78 D29 0.13309 0.00268 0.000001000.00000 79 D30 0.15228 -0.02411 0.000001000.00000 80 D31 0.16078 -0.01759 0.000001000.00000 81 D32 0.05205 0.03072 0.000001000.00000 82 D33 0.07124 0.00393 0.000001000.00000 83 D34 0.07974 0.01045 0.000001000.00000 84 D35 0.02581 -0.09539 0.000001000.00000 85 D36 -0.12305 0.06792 0.000001000.00000 86 D37 0.02813 0.01821 0.000001000.00000 87 D38 -0.00717 0.04343 0.000001000.00000 88 D39 0.13068 -0.21610 0.000001000.00000 89 D40 0.05230 0.01342 0.000001000.00000 90 D41 0.01700 0.03864 0.000001000.00000 91 D42 0.15485 -0.22089 0.000001000.00000 92 D43 -0.08807 0.20892 0.000001000.00000 93 D44 -0.12337 0.23414 0.000001000.00000 94 D45 0.01448 -0.02539 0.000001000.00000 95 D46 -0.05992 -0.01124 0.000001000.00000 96 D47 0.06755 -0.20032 0.000001000.00000 97 D48 0.11300 -0.06788 0.000001000.00000 RFO step: Lambda0=2.945766945D-02 Lambda=-7.04819602D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.03172201 RMS(Int)= 0.00324968 Iteration 2 RMS(Cart)= 0.00456477 RMS(Int)= 0.00025819 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00025818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61582 0.03861 0.00000 -0.00414 -0.00454 2.61127 R2 3.31787 0.06773 0.00000 0.23343 0.23363 3.55150 R3 2.05391 0.00000 0.00000 -0.00017 -0.00017 2.05374 R4 2.04809 0.00217 0.00000 -0.00681 -0.00681 2.04128 R5 2.60449 -0.02164 0.00000 0.00799 0.00740 2.61190 R6 2.05993 0.00038 0.00000 0.00042 0.00042 2.06035 R7 2.61725 0.03921 0.00000 -0.00149 -0.00177 2.61548 R8 2.05782 0.00035 0.00000 0.00043 0.00043 2.05825 R9 3.54517 0.02674 0.00000 0.16052 0.16072 3.70589 R10 2.05454 -0.00092 0.00000 -0.00051 -0.00051 2.05403 R11 2.01835 0.00521 0.00000 0.00101 0.00107 2.01942 R12 2.68134 0.02354 0.00000 -0.02421 -0.02365 2.65770 R13 2.05354 -0.00397 0.00000 -0.00041 -0.00033 2.05320 R14 2.06571 -0.00984 0.00000 -0.00667 -0.00667 2.05904 R15 2.05556 -0.00042 0.00000 -0.00330 -0.00330 2.05226 R16 2.04734 -0.00401 0.00000 -0.00548 -0.00548 2.04185 R17 3.62541 0.01756 0.00000 0.04671 0.04674 3.67215 A1 1.77154 0.01753 0.00000 0.00184 0.00157 1.77311 A2 2.15196 -0.00999 0.00000 -0.01073 -0.01096 2.14100 A3 2.15266 0.00068 0.00000 0.00262 0.00257 2.15523 A4 1.90367 -0.01307 0.00000 -0.01525 -0.01502 1.88865 A5 1.27579 0.02968 0.00000 -0.01210 -0.01224 1.26355 A6 1.93577 -0.00058 0.00000 0.01751 0.01734 1.95312 A7 2.21566 -0.01242 0.00000 0.00203 0.00133 2.21699 A8 2.03753 0.00679 0.00000 0.00017 0.00053 2.03806 A9 2.02428 0.00532 0.00000 -0.00188 -0.00156 2.02272 A10 2.18878 -0.00701 0.00000 0.00176 0.00121 2.18999 A11 2.04399 0.00176 0.00000 -0.00218 -0.00192 2.04207 A12 2.04512 0.00498 0.00000 0.00037 0.00064 2.04576 A13 1.77108 0.01654 0.00000 0.00973 0.00972 1.78081 A14 2.04568 -0.00255 0.00000 0.00981 0.00962 2.05530 A15 2.08733 0.00782 0.00000 0.01446 0.01443 2.10175 A16 1.95225 -0.01227 0.00000 -0.01610 -0.01603 1.93622 A17 1.28864 0.00846 0.00000 -0.02800 -0.02819 1.26045 A18 2.09593 -0.00938 0.00000 -0.01260 -0.01303 2.08290 A19 2.01466 0.00128 0.00000 -0.00749 -0.00679 2.00787 A20 1.74224 -0.00823 0.00000 -0.02258 -0.02276 1.71948 A21 1.26204 0.02315 0.00000 -0.00799 -0.00825 1.25378 A22 2.08153 -0.00153 0.00000 0.01038 0.00983 2.09136 A23 2.12974 -0.00511 0.00000 -0.00101 -0.00097 2.12877 A24 2.00505 0.00112 0.00000 0.00569 0.00530 2.01035 A25 2.02189 -0.02786 0.00000 -0.03642 -0.03573 1.98615 A26 1.66464 0.01549 0.00000 0.00032 -0.00001 1.66463 A27 1.31607 0.04095 0.00000 -0.00109 -0.00114 1.31493 A28 2.05710 -0.00264 0.00000 0.00860 0.00807 2.06517 A29 2.15289 -0.00948 0.00000 0.00527 0.00505 2.15794 A30 2.01796 0.00321 0.00000 -0.00021 -0.00038 2.01758 A31 1.71147 -0.00652 0.00000 0.03825 0.03834 1.74981 A32 1.24943 0.01339 0.00000 0.02106 0.02114 1.27057 D1 -0.80546 -0.01317 0.00000 -0.03027 -0.02978 -0.83524 D2 2.21616 -0.01591 0.00000 -0.02700 -0.02669 2.18948 D3 -2.93794 -0.00467 0.00000 -0.00413 -0.00390 -2.94184 D4 0.08368 -0.00741 0.00000 -0.00086 -0.00080 0.08288 D5 0.54220 0.03346 0.00000 -0.04346 -0.04333 0.49887 D6 -2.71936 0.03072 0.00000 -0.04019 -0.04024 -2.75960 D7 0.84522 0.00963 0.00000 0.01145 0.01160 0.85682 D8 3.01911 0.00410 0.00000 0.00566 0.00575 3.02487 D9 -1.25510 0.00290 0.00000 0.00538 0.00538 -1.24971 D10 3.14103 0.00129 0.00000 -0.00912 -0.00899 3.13203 D11 -0.96827 -0.00424 0.00000 -0.01491 -0.01484 -0.98311 D12 1.04071 -0.00543 0.00000 -0.01519 -0.01521 1.02550 D13 -1.27750 0.01143 0.00000 0.00977 0.00987 -1.26763 D14 0.89639 0.00591 0.00000 0.00397 0.00403 0.90041 D15 2.90536 0.00471 0.00000 0.00370 0.00366 2.90902 D16 -0.05978 0.00397 0.00000 0.01249 0.01262 -0.04716 D17 2.96790 0.00149 0.00000 0.01199 0.01188 2.97978 D18 -3.08219 0.00659 0.00000 0.00912 0.00942 -3.07277 D19 -0.05452 0.00411 0.00000 0.00862 0.00868 -0.04583 D20 0.76385 0.00717 0.00000 0.02298 0.02260 0.78645 D21 2.89501 0.00247 0.00000 0.01540 0.01506 2.91007 D22 -0.59391 -0.01213 0.00000 0.04881 0.04878 -0.54514 D23 -2.26376 0.00985 0.00000 0.02363 0.02350 -2.24027 D24 -0.13260 0.00514 0.00000 0.01605 0.01595 -0.11665 D25 2.66166 -0.00946 0.00000 0.04947 0.04967 2.71133 D26 -0.53560 -0.00446 0.00000 -0.00815 -0.00841 -0.54401 D27 -2.79008 0.00290 0.00000 0.00033 0.00003 -2.79005 D28 1.51846 -0.00173 0.00000 -0.01139 -0.01168 1.50678 D29 -2.73019 -0.00538 0.00000 -0.01752 -0.01748 -2.74767 D30 1.29852 0.00198 0.00000 -0.00904 -0.00903 1.28948 D31 -0.67613 -0.00265 0.00000 -0.02077 -0.02075 -0.69688 D32 1.51978 0.00070 0.00000 0.00265 0.00236 1.52214 D33 -0.73470 0.00806 0.00000 0.01113 0.01081 -0.72389 D34 -2.70935 0.00343 0.00000 -0.00060 -0.00091 -2.71025 D35 2.03194 0.01595 0.00000 -0.01406 -0.01418 2.01776 D36 -1.46708 0.00243 0.00000 0.02502 0.02472 -1.44236 D37 -0.21974 0.00276 0.00000 0.00833 0.00821 -0.21153 D38 -2.17370 0.00512 0.00000 0.02944 0.02947 -2.14423 D39 1.33469 0.03287 0.00000 -0.01426 -0.01421 1.32048 D40 1.85512 -0.00914 0.00000 -0.02183 -0.02199 1.83313 D41 -0.09884 -0.00678 0.00000 -0.00072 -0.00073 -0.09957 D42 -2.87364 0.02098 0.00000 -0.04442 -0.04441 -2.91805 D43 -1.69092 -0.02481 0.00000 0.02309 0.02282 -1.66809 D44 2.63831 -0.02245 0.00000 0.04420 0.04408 2.68240 D45 -0.13649 0.00531 0.00000 0.00050 0.00041 -0.13608 D46 -1.82264 0.00071 0.00000 0.00566 0.00560 -1.81704 D47 1.69555 0.01666 0.00000 -0.03455 -0.03479 1.66076 D48 -0.72132 0.00680 0.00000 -0.01255 -0.01237 -0.73369 Item Value Threshold Converged? Maximum Force 0.067731 0.000450 NO RMS Force 0.015358 0.000300 NO Maximum Displacement 0.124559 0.001800 NO RMS Displacement 0.035372 0.001200 NO Predicted change in Energy=-1.375306D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090535 -1.217361 -0.057970 2 6 0 1.938634 -2.031813 1.047941 3 6 0 1.977564 -3.413137 1.075918 4 6 0 2.126682 -4.235040 -0.027639 5 6 0 3.576428 -3.347468 -1.005523 6 6 0 3.625206 -1.949650 -0.858333 7 1 0 2.228200 -0.142128 0.019774 8 1 0 1.824172 -1.518086 -1.060691 9 1 0 1.882405 -1.537336 2.018026 10 1 0 1.993573 -3.887644 2.056171 11 1 0 2.360947 -5.281705 0.148604 12 1 0 1.743608 -3.937314 -0.979786 13 1 0 3.399027 -3.781792 -1.985518 14 1 0 4.022508 -4.020519 -0.273925 15 1 0 3.576580 -1.335337 -1.752577 16 1 0 3.990063 -1.453620 0.029540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381827 0.000000 3 C 2.473842 1.382155 0.000000 4 C 3.018048 2.458952 1.384051 0.000000 5 C 2.764614 2.937691 2.625466 1.961072 0.000000 6 C 1.879374 2.546597 2.932208 2.856333 1.406393 7 H 1.086794 2.170687 3.446412 4.094445 3.625349 8 H 1.080201 2.173326 2.860042 2.922422 2.533788 9 H 2.110796 1.090290 2.101250 3.394410 3.910005 10 H 3.407258 2.112736 1.089179 2.116758 3.488723 11 H 4.078565 3.398376 2.120953 1.086945 2.559429 12 H 2.892793 2.789381 2.134341 1.068630 1.925567 13 H 3.464665 3.794344 3.395416 2.378568 1.086507 14 H 3.411283 3.169354 2.524437 1.923754 1.089596 15 H 2.256976 3.318259 3.856745 3.672314 2.146337 16 H 1.916164 2.362162 2.997459 3.348396 2.197524 6 7 8 9 10 6 C 0.000000 7 H 2.447414 0.000000 8 H 1.863040 1.795523 0.000000 9 H 3.388333 2.461542 3.079328 0.000000 10 H 3.861655 4.269760 3.918971 2.353245 0.000000 11 H 3.703359 5.142905 3.989405 4.212368 2.391063 12 H 2.739703 3.954413 2.421921 3.842660 3.046634 13 H 2.162972 4.317312 2.908580 4.833848 4.280392 14 H 2.188122 4.283423 3.422550 3.999909 3.092503 15 H 1.086009 2.526480 1.892890 4.138656 4.850437 16 H 1.080502 2.196422 2.425664 2.898846 3.744019 11 12 13 14 15 11 H 0.000000 12 H 1.860580 0.000000 13 H 2.807459 1.943218 0.000000 14 H 2.128358 2.387163 1.837191 0.000000 15 H 4.545996 3.275252 2.463926 3.097655 0.000000 16 H 4.162023 3.497719 3.135310 2.584978 1.833276 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 1.381372 -0.593349 0.421872 2 6 0 0.367316 -1.358613 -0.121734 3 6 0 -0.977970 -1.045072 -0.169183 4 6 0 -1.558649 0.086921 0.375797 5 6 0 -0.320268 1.496554 -0.194422 6 6 0 1.021305 1.094383 -0.322411 7 1 0 2.433359 -0.816420 0.264760 8 1 0 1.233687 0.098809 1.237924 9 1 0 0.665822 -2.258246 -0.660518 10 1 0 -1.615356 -1.691073 -0.771456 11 1 0 -2.578249 0.323852 0.083002 12 1 0 -1.148399 0.535948 1.254454 13 1 0 -0.590117 2.253385 0.536938 14 1 0 -1.047651 1.340965 -0.990616 15 1 0 1.774880 1.622718 0.254132 16 1 0 1.393386 0.505120 -1.148130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4985436 4.3088957 2.4783266 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 234.1151672946 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= 2.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999054 -0.009883 0.001347 0.042327 Ang= -4.98 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) = -234.487315805 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0082 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 -0.003969918 -0.009554539 -0.042911428 2 6 -0.023577480 -0.010288074 0.036668527 3 6 -0.015737366 0.014147607 0.025963844 4 6 0.000200866 0.015272413 -0.018843440 5 6 0.015200710 -0.034597001 0.018152011 6 6 0.007694124 0.028175365 0.015247501 7 1 0.000090398 -0.000128063 0.004212041 8 1 -0.038823980 0.006203393 0.006556415 9 1 0.002389563 0.000325987 0.000130577 10 1 0.001051004 0.001131374 0.000675070 11 1 -0.000254651 -0.000736683 -0.007607510 12 1 -0.031162038 -0.012408792 -0.001292815 13 1 0.008394146 0.003003877 -0.002387303 14 1 0.028063521 0.011562323 -0.018778863 15 1 0.012749368 -0.002024757 -0.002191036 16 1 0.037691732 -0.010084430 -0.013593592 ------------------------------------------------------------------- Cartesian Forces: Max 0.042911428 RMS 0.017408211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049904820 RMS 0.011497725 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04355 0.00040 0.00488 0.00818 0.00907 Eigenvalues --- 0.01344 0.01454 0.01575 0.01697 0.01942 Eigenvalues --- 0.02304 0.02485 0.02868 0.03140 0.03859 Eigenvalues --- 0.04559 0.04784 0.05416 0.05619 0.05818 Eigenvalues --- 0.06617 0.07791 0.10078 0.12541 0.13017 Eigenvalues --- 0.15442 0.15865 0.18170 0.25490 0.28926 Eigenvalues --- 0.31626 0.32757 0.33149 0.33890 0.34931 Eigenvalues --- 0.35187 0.35279 0.36302 0.36338 0.54741 Eigenvalues --- 0.56651 0.618221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D44 D5 D6 1 0.44246 0.38371 0.24180 -0.24077 -0.22273 D42 A5 D43 A27 D39 1 -0.22012 -0.20411 0.20391 -0.19756 -0.19652 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02505 -0.07066 -0.02875 -0.04355 2 R2 -0.39714 0.44246 0.00691 0.00040 3 R3 0.00356 0.00243 0.00196 0.00488 4 R4 0.00479 -0.02991 0.00735 0.00818 5 R5 -0.04053 0.07115 -0.00071 0.00907 6 R6 -0.00006 -0.00010 0.00366 0.01344 7 R7 0.01776 -0.06630 -0.00351 0.01454 8 R8 0.00017 0.00026 -0.00693 0.01575 9 R9 -0.23722 0.38371 0.00580 0.01697 10 R10 0.00353 0.00133 -0.00264 0.01942 11 R11 -0.00812 0.00185 0.00555 0.02304 12 R12 0.06802 -0.10643 -0.00988 0.02485 13 R13 -0.00049 -0.00303 0.00477 0.02868 14 R14 0.00090 -0.01111 0.00039 0.03140 15 R15 0.00162 -0.00237 -0.00580 0.03859 16 R16 0.00272 -0.02171 0.00108 0.04559 17 R17 -0.01810 0.02719 0.00235 0.04784 18 A1 0.03644 -0.01946 0.00186 0.05416 19 A2 0.02293 0.01837 0.00887 0.05619 20 A3 -0.00070 0.04186 0.01764 0.05818 21 A4 -0.02254 0.00032 0.02160 0.06617 22 A5 0.09400 -0.20411 0.02714 0.07791 23 A6 -0.05520 -0.00004 -0.02654 0.10078 24 A7 0.03349 0.03713 -0.00098 0.12541 25 A8 -0.02368 -0.01510 -0.00372 0.13017 26 A9 -0.01079 -0.02019 0.02498 0.15442 27 A10 0.03265 0.04038 0.00039 0.15865 28 A11 -0.01397 -0.02476 0.06631 0.18170 29 A12 -0.01878 -0.01388 -0.00092 0.25490 30 A13 -0.00913 -0.00906 -0.03816 0.28926 31 A14 -0.06405 0.01253 -0.00109 0.31626 32 A15 -0.02765 0.02230 0.00225 0.32757 33 A16 0.03249 0.01243 0.00554 0.33149 34 A17 0.11149 -0.15031 -0.02696 0.33890 35 A18 0.05488 0.01059 0.00004 0.34931 36 A19 0.03663 -0.02576 -0.00029 0.35187 37 A20 0.02215 -0.02115 -0.00840 0.35279 38 A21 0.07064 -0.14141 -0.00082 0.36302 39 A22 -0.04383 0.03550 -0.00252 0.36338 40 A23 0.00704 0.03795 0.03466 0.54741 41 A24 -0.00519 -0.01221 -0.00092 0.56651 42 A25 0.06511 0.00243 0.02733 0.61822 43 A26 0.01189 -0.05099 0.000001000.00000 44 A27 0.04213 -0.19756 0.000001000.00000 45 A28 -0.03977 0.04101 0.000001000.00000 46 A29 0.01066 0.05953 0.000001000.00000 47 A30 -0.00759 -0.02803 0.000001000.00000 48 A31 -0.09472 0.17228 0.000001000.00000 49 A32 0.01533 0.00492 0.000001000.00000 50 D1 0.12713 0.01431 0.000001000.00000 51 D2 0.11549 0.03234 0.000001000.00000 52 D3 0.11151 0.01938 0.000001000.00000 53 D4 0.09987 0.03742 0.000001000.00000 54 D5 0.26290 -0.24077 0.000001000.00000 55 D6 0.25126 -0.22273 0.000001000.00000 56 D7 -0.13037 -0.04148 0.000001000.00000 57 D8 -0.14280 -0.02302 0.000001000.00000 58 D9 -0.15434 -0.03584 0.000001000.00000 59 D10 -0.09343 -0.03129 0.000001000.00000 60 D11 -0.10586 -0.01282 0.000001000.00000 61 D12 -0.11739 -0.02565 0.000001000.00000 62 D13 -0.12489 -0.08104 0.000001000.00000 63 D14 -0.13732 -0.06258 0.000001000.00000 64 D15 -0.14886 -0.07540 0.000001000.00000 65 D16 -0.01705 0.00234 0.000001000.00000 66 D17 -0.01958 0.01957 0.000001000.00000 67 D18 -0.00471 -0.01581 0.000001000.00000 68 D19 -0.00725 0.00142 0.000001000.00000 69 D20 -0.12123 0.01611 0.000001000.00000 70 D21 -0.12373 0.03229 0.000001000.00000 71 D22 -0.24365 0.19410 0.000001000.00000 72 D23 -0.11898 -0.00052 0.000001000.00000 73 D24 -0.12148 0.01566 0.000001000.00000 74 D25 -0.24140 0.17747 0.000001000.00000 75 D26 0.06716 0.01350 0.000001000.00000 76 D27 0.08488 -0.00076 0.000001000.00000 77 D28 0.09548 0.00859 0.000001000.00000 78 D29 0.13217 -0.00261 0.000001000.00000 79 D30 0.14989 -0.01687 0.000001000.00000 80 D31 0.16049 -0.00752 0.000001000.00000 81 D32 0.04802 0.02886 0.000001000.00000 82 D33 0.06575 0.01460 0.000001000.00000 83 D34 0.07635 0.02395 0.000001000.00000 84 D35 0.02403 -0.09882 0.000001000.00000 85 D36 -0.11919 0.06592 0.000001000.00000 86 D37 0.02510 0.02827 0.000001000.00000 87 D38 -0.01215 0.06616 0.000001000.00000 88 D39 0.12532 -0.19652 0.000001000.00000 89 D40 0.05289 0.00468 0.000001000.00000 90 D41 0.01564 0.04257 0.000001000.00000 91 D42 0.15312 -0.22012 0.000001000.00000 92 D43 -0.08666 0.20391 0.000001000.00000 93 D44 -0.12391 0.24180 0.000001000.00000 94 D45 0.01357 -0.02088 0.000001000.00000 95 D46 -0.05602 0.00117 0.000001000.00000 96 D47 0.07131 -0.19431 0.000001000.00000 97 D48 0.11081 -0.05791 0.000001000.00000 RFO step: Lambda0=1.428720042D-02 Lambda=-5.44202984D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.03610400 RMS(Int)= 0.00063218 Iteration 2 RMS(Cart)= 0.00068477 RMS(Int)= 0.00031439 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00031439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61127 0.02727 0.00000 -0.00224 -0.00265 2.60862 R2 3.55150 0.04990 0.00000 0.20255 0.20288 3.75438 R3 2.05374 0.00019 0.00000 0.00114 0.00114 2.05489 R4 2.04128 0.00175 0.00000 -0.00517 -0.00517 2.03611 R5 2.61190 -0.01307 0.00000 0.01872 0.01816 2.63006 R6 2.06035 0.00014 0.00000 -0.00084 -0.00084 2.05951 R7 2.61548 0.02674 0.00000 -0.00284 -0.00308 2.61240 R8 2.05825 0.00013 0.00000 0.00009 0.00009 2.05834 R9 3.70589 0.02406 0.00000 0.18359 0.18383 3.88972 R10 2.05403 -0.00058 0.00000 0.00006 0.00006 2.05409 R11 2.01942 0.00475 0.00000 0.00690 0.00670 2.02612 R12 2.65770 0.01571 0.00000 -0.02320 -0.02267 2.63502 R13 2.05320 -0.00326 0.00000 -0.00218 -0.00198 2.05122 R14 2.05904 -0.00827 0.00000 -0.00968 -0.00968 2.04935 R15 2.05226 0.00009 0.00000 -0.00129 -0.00129 2.05097 R16 2.04185 -0.00307 0.00000 -0.00483 -0.00483 2.03703 R17 3.67215 0.01540 0.00000 0.07524 0.07515 3.74730 A1 1.77311 0.01300 0.00000 0.01129 0.01108 1.78420 A2 2.14100 -0.00782 0.00000 -0.01287 -0.01294 2.12806 A3 2.15523 0.00137 0.00000 0.00628 0.00621 2.16144 A4 1.88865 -0.00965 0.00000 -0.02119 -0.02101 1.86763 A5 1.26355 0.02240 0.00000 0.00988 0.00970 1.27325 A6 1.95312 -0.00018 0.00000 0.00797 0.00811 1.96123 A7 2.21699 -0.01041 0.00000 -0.01290 -0.01359 2.20340 A8 2.03806 0.00510 0.00000 0.00387 0.00418 2.04224 A9 2.02272 0.00501 0.00000 0.00786 0.00815 2.03087 A10 2.18999 -0.00571 0.00000 0.00114 0.00068 2.19066 A11 2.04207 0.00172 0.00000 -0.00225 -0.00208 2.03999 A12 2.04576 0.00369 0.00000 -0.00002 0.00019 2.04595 A13 1.78081 0.01252 0.00000 0.01186 0.01170 1.79251 A14 2.05530 -0.00172 0.00000 0.00766 0.00743 2.06273 A15 2.10175 0.00679 0.00000 0.02438 0.02445 2.12620 A16 1.93622 -0.00977 0.00000 -0.02583 -0.02557 1.91065 A17 1.26045 0.00629 0.00000 -0.01553 -0.01589 1.24457 A18 2.08290 -0.00771 0.00000 -0.02259 -0.02298 2.05992 A19 2.00787 -0.00019 0.00000 -0.02535 -0.02471 1.98316 A20 1.71948 -0.00665 0.00000 -0.02600 -0.02636 1.69312 A21 1.25378 0.01884 0.00000 0.01745 0.01714 1.27092 A22 2.09136 -0.00115 0.00000 0.00510 0.00385 2.09521 A23 2.12877 -0.00318 0.00000 0.01108 0.01155 2.14032 A24 2.01035 0.00077 0.00000 -0.00281 -0.00294 2.00741 A25 1.98615 -0.01848 0.00000 -0.01746 -0.01688 1.96927 A26 1.66463 0.00862 0.00000 -0.02506 -0.02540 1.63924 A27 1.31493 0.03011 0.00000 0.00678 0.00682 1.32176 A28 2.06517 -0.00164 0.00000 0.01252 0.01189 2.07706 A29 2.15794 -0.00607 0.00000 0.00255 0.00256 2.16050 A30 2.01758 0.00210 0.00000 -0.00426 -0.00439 2.01319 A31 1.74981 -0.00505 0.00000 0.02921 0.02908 1.77889 A32 1.27057 0.01101 0.00000 0.03251 0.03255 1.30312 D1 -0.83524 -0.00957 0.00000 -0.02816 -0.02775 -0.86299 D2 2.18948 -0.01247 0.00000 -0.04002 -0.03983 2.14965 D3 -2.94184 -0.00308 0.00000 -0.00160 -0.00137 -2.94322 D4 0.08288 -0.00598 0.00000 -0.01346 -0.01346 0.06942 D5 0.49887 0.02558 0.00000 -0.00885 -0.00866 0.49021 D6 -2.75960 0.02268 0.00000 -0.02071 -0.02074 -2.78033 D7 0.85682 0.00785 0.00000 0.01020 0.01023 0.86704 D8 3.02487 0.00344 0.00000 0.00263 0.00282 3.02768 D9 -1.24971 0.00294 0.00000 0.00424 0.00434 -1.24537 D10 3.13203 0.00116 0.00000 -0.00986 -0.00983 3.12220 D11 -0.98311 -0.00326 0.00000 -0.01743 -0.01724 -1.00035 D12 1.02550 -0.00376 0.00000 -0.01582 -0.01572 1.00978 D13 -1.26763 0.00861 0.00000 0.00594 0.00580 -1.26183 D14 0.90041 0.00419 0.00000 -0.00163 -0.00161 0.89881 D15 2.90902 0.00369 0.00000 -0.00002 -0.00009 2.90894 D16 -0.04716 0.00318 0.00000 0.00991 0.00991 -0.03726 D17 2.97978 0.00027 0.00000 -0.00206 -0.00237 2.97741 D18 -3.07277 0.00604 0.00000 0.02189 0.02214 -3.05063 D19 -0.04583 0.00314 0.00000 0.00992 0.00986 -0.03597 D20 0.78645 0.00513 0.00000 0.02843 0.02783 0.81428 D21 2.91007 0.00114 0.00000 0.00898 0.00842 2.91849 D22 -0.54514 -0.00961 0.00000 0.03807 0.03794 -0.50720 D23 -2.24027 0.00816 0.00000 0.04056 0.04027 -2.20000 D24 -0.11665 0.00417 0.00000 0.02110 0.02087 -0.09579 D25 2.71133 -0.00658 0.00000 0.05020 0.05038 2.76171 D26 -0.54401 -0.00442 0.00000 -0.02505 -0.02525 -0.56926 D27 -2.79005 0.00189 0.00000 0.00165 0.00097 -2.78907 D28 1.50678 -0.00123 0.00000 -0.00332 -0.00366 1.50311 D29 -2.74767 -0.00493 0.00000 -0.02766 -0.02749 -2.77516 D30 1.28948 0.00138 0.00000 -0.00095 -0.00127 1.28821 D31 -0.69688 -0.00174 0.00000 -0.00593 -0.00590 -0.70278 D32 1.52214 0.00003 0.00000 -0.00342 -0.00352 1.51863 D33 -0.72389 0.00634 0.00000 0.02328 0.02270 -0.70119 D34 -2.71025 0.00322 0.00000 0.01831 0.01807 -2.69219 D35 2.01776 0.01143 0.00000 -0.01707 -0.01730 2.00046 D36 -1.44236 0.00163 0.00000 0.01803 0.01757 -1.42479 D37 -0.21153 0.00228 0.00000 0.02239 0.02187 -0.18966 D38 -2.14423 0.00573 0.00000 0.06003 0.05986 -2.08437 D39 1.32048 0.02605 0.00000 0.02073 0.02058 1.34105 D40 1.83313 -0.00823 0.00000 -0.03261 -0.03295 1.80018 D41 -0.09957 -0.00478 0.00000 0.00504 0.00504 -0.09453 D42 -2.91805 0.01553 0.00000 -0.03426 -0.03424 -2.95229 D43 -1.66809 -0.01978 0.00000 0.01082 0.01058 -1.65752 D44 2.68240 -0.01634 0.00000 0.04847 0.04857 2.73096 D45 -0.13608 0.00398 0.00000 0.00917 0.00928 -0.12680 D46 -1.81704 0.00225 0.00000 0.02810 0.02837 -1.78867 D47 1.66076 0.01381 0.00000 -0.01514 -0.01476 1.64600 D48 -0.73369 0.00558 0.00000 0.00284 0.00320 -0.73048 Item Value Threshold Converged? Maximum Force 0.049905 0.000450 NO RMS Force 0.011498 0.000300 NO Maximum Displacement 0.125078 0.001800 NO RMS Displacement 0.036426 0.001200 NO Predicted change in Energy=-1.531752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048492 -1.219393 -0.040570 2 6 0 1.909479 -2.022645 1.073447 3 6 0 1.946428 -3.413758 1.094673 4 6 0 2.088583 -4.230329 -0.011717 5 6 0 3.642616 -3.345303 -1.030791 6 6 0 3.684909 -1.958604 -0.890751 7 1 0 2.189734 -0.144198 0.039695 8 1 0 1.776414 -1.523945 -1.037642 9 1 0 1.880359 -1.524500 2.042347 10 1 0 1.978244 -3.890722 2.073399 11 1 0 2.313962 -5.281118 0.151268 12 1 0 1.739393 -3.934499 -0.981312 13 1 0 3.434398 -3.787587 -1.999940 14 1 0 4.079816 -4.020153 -0.303115 15 1 0 3.595708 -1.337258 -1.776133 16 1 0 4.047596 -1.455939 -0.008845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380425 0.000000 3 C 2.472738 1.391766 0.000000 4 C 3.011341 2.466481 1.382423 0.000000 5 C 2.835712 3.030017 2.720172 2.058349 0.000000 6 C 1.986731 2.648457 3.013586 2.912335 1.394394 7 H 1.087398 2.162348 3.444154 4.087706 3.674762 8 H 1.077465 2.173271 2.854307 2.911098 2.607701 9 H 2.111848 1.089846 2.114650 3.403534 3.983095 10 H 3.407316 2.119987 1.089225 2.115471 3.564213 11 H 4.074909 3.410523 2.124177 1.086976 2.628681 12 H 2.890041 2.811788 2.150290 1.072177 1.992952 13 H 3.515037 3.858252 3.454046 2.441367 1.085458 14 H 3.469793 3.255046 2.621615 2.023387 1.084471 15 H 2.328078 3.381306 3.908133 3.708700 2.142424 16 H 2.013300 2.462530 3.076640 3.396319 2.185882 6 7 8 9 10 6 C 0.000000 7 H 2.528506 0.000000 8 H 1.962870 1.798663 0.000000 9 H 3.471010 2.451848 3.081742 0.000000 10 H 3.928355 4.268152 3.914198 2.368449 0.000000 11 H 3.742246 5.139633 3.977288 4.228046 2.395934 12 H 2.774418 3.951157 2.411497 3.869170 3.064348 13 H 2.153656 4.357015 2.966312 4.886377 4.327021 14 H 2.179737 4.325847 3.475090 4.070269 3.175087 15 H 1.085324 2.587931 1.972321 4.190259 4.894412 16 H 1.077949 2.274790 2.494257 2.984795 3.813939 11 12 13 14 15 11 H 0.000000 12 H 1.851013 0.000000 13 H 2.848457 1.982985 0.000000 14 H 2.216920 2.438209 1.830264 0.000000 15 H 4.572940 3.289880 2.465811 3.098721 0.000000 16 H 4.202752 3.523742 3.126828 2.581246 1.828004 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985103 -1.144796 0.436605 2 6 0 -0.235591 -1.420247 -0.146149 3 6 0 -1.338031 -0.571745 -0.187167 4 6 0 -1.407908 0.682626 0.389692 5 6 0 0.365140 1.549217 -0.195219 6 6 0 1.417220 0.642159 -0.316500 7 1 0 1.855118 -1.776824 0.275202 8 1 0 1.114555 -0.473814 1.269646 9 1 0 -0.311037 -2.340031 -0.725864 10 1 0 -2.170652 -0.876292 -0.819942 11 1 0 -2.236201 1.329705 0.112678 12 1 0 -0.843096 0.934343 1.265586 13 1 0 0.395818 2.317904 0.570547 14 1 0 -0.352951 1.721480 -0.989417 15 1 0 2.298687 0.772657 0.303109 16 1 0 1.534161 -0.032412 -1.149117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3523495 4.1319787 2.3927317 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 231.0132233227 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: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977741 -0.009091 0.004030 0.209579 Ang= -24.22 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) = -234.503352810 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004837848 -0.005798083 -0.026190622 2 6 -0.017364325 -0.005023450 0.022710881 3 6 -0.012318450 0.007122430 0.015430419 4 6 -0.002234567 0.010996397 -0.009174641 5 6 0.013787703 -0.019530066 0.011524105 6 6 0.006586443 0.015711453 0.008193358 7 1 -0.000419253 -0.000101358 0.003468887 8 1 -0.028186905 0.002552784 0.004251104 9 1 0.002926861 0.000051933 0.000178088 10 1 0.001868236 0.000770626 0.000406627 11 1 -0.000625489 -0.000704986 -0.005557911 12 1 -0.023135621 -0.007759643 0.000319026 13 1 0.006405675 0.002145968 -0.002757782 14 1 0.020603671 0.007828064 -0.011957077 15 1 0.008332240 -0.001074534 -0.001996804 16 1 0.028611631 -0.007187533 -0.008847658 ------------------------------------------------------------------- Cartesian Forces: Max 0.028611631 RMS 0.011614027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038956472 RMS 0.008296353 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 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04640 0.00104 0.00491 0.00846 0.00909 Eigenvalues --- 0.01360 0.01461 0.01618 0.01728 0.01946 Eigenvalues --- 0.02335 0.02577 0.02927 0.03139 0.03897 Eigenvalues --- 0.04532 0.04741 0.05428 0.05507 0.05911 Eigenvalues --- 0.06675 0.07495 0.10034 0.12530 0.12981 Eigenvalues --- 0.14584 0.15868 0.16936 0.25472 0.28448 Eigenvalues --- 0.31677 0.32749 0.33140 0.33858 0.34919 Eigenvalues --- 0.35186 0.35269 0.36303 0.36338 0.54725 Eigenvalues --- 0.56642 0.618411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D44 D6 1 0.48798 0.39930 -0.23824 0.22161 -0.21500 D42 A5 D39 D22 D47 1 -0.20786 -0.20313 -0.18968 0.18659 -0.18625 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02524 -0.07227 -0.01333 -0.04640 2 R2 -0.42840 0.48798 0.00223 0.00104 3 R3 0.00331 0.00225 -0.00087 0.00491 4 R4 0.00507 -0.02575 0.00640 0.00846 5 R5 -0.04003 0.07221 -0.00083 0.00909 6 R6 0.00003 0.00057 0.00091 0.01360 7 R7 0.01847 -0.07002 0.00128 0.01461 8 R8 0.00015 0.00032 -0.00161 0.01618 9 R9 -0.25876 0.39930 0.00614 0.01728 10 R10 0.00339 0.00136 -0.00181 0.01946 11 R11 -0.00878 0.00086 0.00098 0.02335 12 R12 0.06680 -0.11077 -0.00532 0.02577 13 R13 -0.00165 -0.00055 0.00090 0.02927 14 R14 0.00178 -0.00955 -0.00062 0.03139 15 R15 0.00162 -0.00152 -0.00367 0.03897 16 R16 0.00299 -0.01774 0.00690 0.04532 17 R17 -0.03245 0.03805 0.00795 0.04741 18 A1 0.03267 -0.01965 -0.00150 0.05428 19 A2 0.02951 0.01603 0.01435 0.05507 20 A3 -0.00383 0.04168 0.01166 0.05911 21 A4 -0.02146 0.00913 0.02118 0.06675 22 A5 0.09175 -0.20313 0.02820 0.07495 23 A6 -0.05722 -0.00101 -0.02322 0.10034 24 A7 0.03782 0.04317 -0.00071 0.12530 25 A8 -0.02560 -0.01588 -0.00506 0.12981 26 A9 -0.01323 -0.02465 0.03569 0.14584 27 A10 0.03531 0.03693 0.00021 0.15868 28 A11 -0.01562 -0.02356 -0.03653 0.16936 29 A12 -0.01967 -0.01143 -0.00065 0.25472 30 A13 -0.01382 -0.00361 -0.02297 0.28448 31 A14 -0.06516 0.01110 -0.00010 0.31677 32 A15 -0.02990 0.01151 0.00148 0.32749 33 A16 0.03685 0.01824 0.00360 0.33140 34 A17 0.10953 -0.15162 -0.01566 0.33858 35 A18 0.06346 0.01468 -0.00063 0.34919 36 A19 0.03598 -0.01357 -0.00023 0.35186 37 A20 0.02446 -0.02643 -0.00469 0.35269 38 A21 0.06558 -0.13512 -0.00051 0.36303 39 A22 -0.04047 0.03974 -0.00153 0.36338 40 A23 0.00772 0.02105 0.02069 0.54725 41 A24 -0.00353 -0.01148 -0.00066 0.56642 42 A25 0.06673 -0.00930 0.01571 0.61841 43 A26 0.01298 -0.04138 0.000001000.00000 44 A27 0.03730 -0.17347 0.000001000.00000 45 A28 -0.03809 0.03931 0.000001000.00000 46 A29 0.01249 0.04792 0.000001000.00000 47 A30 -0.00610 -0.02941 0.000001000.00000 48 A31 -0.09719 0.17251 0.000001000.00000 49 A32 0.01054 0.00558 0.000001000.00000 50 D1 0.12340 0.01627 0.000001000.00000 51 D2 0.11223 0.03950 0.000001000.00000 52 D3 0.10687 0.01105 0.000001000.00000 53 D4 0.09570 0.03429 0.000001000.00000 54 D5 0.25466 -0.23824 0.000001000.00000 55 D6 0.24349 -0.21500 0.000001000.00000 56 D7 -0.12781 -0.04166 0.000001000.00000 57 D8 -0.13993 -0.02292 0.000001000.00000 58 D9 -0.15109 -0.03541 0.000001000.00000 59 D10 -0.08591 -0.02927 0.000001000.00000 60 D11 -0.09803 -0.01053 0.000001000.00000 61 D12 -0.10919 -0.02302 0.000001000.00000 62 D13 -0.12228 -0.07677 0.000001000.00000 63 D14 -0.13440 -0.05804 0.000001000.00000 64 D15 -0.14556 -0.07053 0.000001000.00000 65 D16 -0.01923 0.00555 0.000001000.00000 66 D17 -0.02071 0.02301 0.000001000.00000 67 D18 -0.00728 -0.01808 0.000001000.00000 68 D19 -0.00877 -0.00063 0.000001000.00000 69 D20 -0.11838 0.00655 0.000001000.00000 70 D21 -0.11957 0.03347 0.000001000.00000 71 D22 -0.23726 0.18659 0.000001000.00000 72 D23 -0.11717 -0.01018 0.000001000.00000 73 D24 -0.11836 0.01674 0.000001000.00000 74 D25 -0.23605 0.16986 0.000001000.00000 75 D26 0.06644 0.02667 0.000001000.00000 76 D27 0.08159 0.00277 0.000001000.00000 77 D28 0.09246 0.00681 0.000001000.00000 78 D29 0.13245 0.00579 0.000001000.00000 79 D30 0.14760 -0.01812 0.000001000.00000 80 D31 0.15847 -0.01408 0.000001000.00000 81 D32 0.04575 0.02964 0.000001000.00000 82 D33 0.06090 0.00574 0.000001000.00000 83 D34 0.07176 0.00978 0.000001000.00000 84 D35 0.02425 -0.09024 0.000001000.00000 85 D36 -0.11328 0.06209 0.000001000.00000 86 D37 0.02196 0.01714 0.000001000.00000 87 D38 -0.01944 0.05315 0.000001000.00000 88 D39 0.11768 -0.18968 0.000001000.00000 89 D40 0.05546 -0.00104 0.000001000.00000 90 D41 0.01406 0.03497 0.000001000.00000 91 D42 0.15118 -0.20786 0.000001000.00000 92 D43 -0.08410 0.18560 0.000001000.00000 93 D44 -0.12550 0.22161 0.000001000.00000 94 D45 0.01162 -0.02122 0.000001000.00000 95 D46 -0.05564 -0.00837 0.000001000.00000 96 D47 0.07113 -0.18625 0.000001000.00000 97 D48 0.10692 -0.06500 0.000001000.00000 RFO step: Lambda0=3.555241574D-03 Lambda=-3.93152750D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.04214489 RMS(Int)= 0.00052708 Iteration 2 RMS(Cart)= 0.00058794 RMS(Int)= 0.00027243 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00027243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60862 0.01594 0.00000 -0.00320 -0.00358 2.60504 R2 3.75438 0.03896 0.00000 0.19852 0.19871 3.95309 R3 2.05489 0.00010 0.00000 0.00036 0.00036 2.05525 R4 2.03611 0.00247 0.00000 0.00227 0.00227 2.03839 R5 2.63006 -0.00904 0.00000 0.01738 0.01688 2.64693 R6 2.05951 0.00010 0.00000 -0.00005 -0.00005 2.05946 R7 2.61240 0.01463 0.00000 -0.00649 -0.00669 2.60571 R8 2.05834 0.00008 0.00000 0.00021 0.00021 2.05855 R9 3.88972 0.02030 0.00000 0.17468 0.17506 4.06478 R10 2.05409 -0.00028 0.00000 0.00004 0.00004 2.05413 R11 2.02612 0.00301 0.00000 0.00374 0.00357 2.02969 R12 2.63502 0.00811 0.00000 -0.02160 -0.02112 2.61390 R13 2.05122 -0.00167 0.00000 0.00164 0.00180 2.05301 R14 2.04935 -0.00458 0.00000 -0.00457 -0.00457 2.04478 R15 2.05097 0.00033 0.00000 -0.00018 -0.00018 2.05079 R16 2.03703 -0.00097 0.00000 0.00243 0.00243 2.03945 R17 3.74730 0.01257 0.00000 0.09497 0.09480 3.84210 A1 1.78420 0.00864 0.00000 0.01062 0.01040 1.79460 A2 2.12806 -0.00544 0.00000 -0.01496 -0.01509 2.11297 A3 2.16144 0.00007 0.00000 -0.00731 -0.00773 2.15370 A4 1.86763 -0.00656 0.00000 -0.01095 -0.01067 1.85697 A5 1.27325 0.01637 0.00000 0.03130 0.03137 1.30462 A6 1.96123 0.00067 0.00000 0.01503 0.01514 1.97637 A7 2.20340 -0.00697 0.00000 -0.00950 -0.01008 2.19333 A8 2.04224 0.00351 0.00000 0.00499 0.00523 2.04747 A9 2.03087 0.00318 0.00000 0.00305 0.00327 2.03414 A10 2.19066 -0.00416 0.00000 -0.00499 -0.00536 2.18531 A11 2.03999 0.00144 0.00000 0.00010 0.00019 2.04018 A12 2.04595 0.00245 0.00000 0.00313 0.00326 2.04921 A13 1.79251 0.00858 0.00000 0.01303 0.01286 1.80537 A14 2.06273 -0.00110 0.00000 0.00718 0.00706 2.06979 A15 2.12620 0.00471 0.00000 0.00993 0.01007 2.13627 A16 1.91065 -0.00684 0.00000 -0.01928 -0.01902 1.89163 A17 1.24457 0.00427 0.00000 -0.00175 -0.00201 1.24256 A18 2.05992 -0.00526 0.00000 -0.01543 -0.01546 2.04446 A19 1.98316 0.00024 0.00000 -0.01619 -0.01563 1.96752 A20 1.69312 -0.00553 0.00000 -0.03088 -0.03109 1.66203 A21 1.27092 0.01350 0.00000 0.03600 0.03566 1.30659 A22 2.09521 -0.00119 0.00000 0.00450 0.00354 2.09874 A23 2.14032 -0.00202 0.00000 -0.00385 -0.00343 2.13690 A24 2.00741 0.00108 0.00000 0.00405 0.00441 2.01181 A25 1.96927 -0.01345 0.00000 -0.02470 -0.02410 1.94518 A26 1.63924 0.00559 0.00000 -0.01795 -0.01829 1.62095 A27 1.32176 0.02239 0.00000 0.04636 0.04631 1.36806 A28 2.07706 -0.00112 0.00000 0.01042 0.00986 2.08692 A29 2.16050 -0.00447 0.00000 -0.01302 -0.01265 2.14785 A30 2.01319 0.00209 0.00000 0.00188 0.00204 2.01523 A31 1.77889 -0.00334 0.00000 0.01033 0.01013 1.78901 A32 1.30312 0.00829 0.00000 0.03370 0.03394 1.33706 D1 -0.86299 -0.00717 0.00000 -0.03005 -0.02961 -0.89261 D2 2.14965 -0.00957 0.00000 -0.04377 -0.04357 2.10607 D3 -2.94322 -0.00248 0.00000 -0.01553 -0.01524 -2.95846 D4 0.06942 -0.00488 0.00000 -0.02926 -0.02920 0.04022 D5 0.49021 0.01811 0.00000 0.01396 0.01404 0.50426 D6 -2.78033 0.01571 0.00000 0.00024 0.00008 -2.78025 D7 0.86704 0.00561 0.00000 0.01366 0.01379 0.88084 D8 3.02768 0.00252 0.00000 0.00667 0.00707 3.03476 D9 -1.24537 0.00231 0.00000 0.01105 0.01132 -1.23406 D10 3.12220 0.00071 0.00000 -0.00359 -0.00360 3.11860 D11 -1.00035 -0.00239 0.00000 -0.01058 -0.01032 -1.01066 D12 1.00978 -0.00260 0.00000 -0.00621 -0.00607 1.00371 D13 -1.26183 0.00645 0.00000 0.02172 0.02141 -1.24042 D14 0.89881 0.00335 0.00000 0.01473 0.01469 0.91350 D15 2.90894 0.00314 0.00000 0.01910 0.01893 2.92787 D16 -0.03726 0.00238 0.00000 0.01150 0.01145 -0.02580 D17 2.97741 -0.00008 0.00000 -0.00510 -0.00536 2.97205 D18 -3.05063 0.00474 0.00000 0.02501 0.02518 -3.02545 D19 -0.03597 0.00228 0.00000 0.00841 0.00837 -0.02760 D20 0.81428 0.00385 0.00000 0.02208 0.02159 0.83587 D21 2.91849 0.00099 0.00000 0.01152 0.01121 2.92970 D22 -0.50720 -0.00653 0.00000 0.01580 0.01558 -0.49162 D23 -2.20000 0.00639 0.00000 0.03893 0.03869 -2.16131 D24 -0.09579 0.00352 0.00000 0.02837 0.02830 -0.06748 D25 2.76171 -0.00400 0.00000 0.03265 0.03267 2.79438 D26 -0.56926 -0.00359 0.00000 -0.01921 -0.01942 -0.58867 D27 -2.78907 0.00126 0.00000 0.00311 0.00252 -2.78656 D28 1.50311 -0.00138 0.00000 -0.00976 -0.00996 1.49316 D29 -2.77516 -0.00378 0.00000 -0.02523 -0.02518 -2.80034 D30 1.28821 0.00107 0.00000 -0.00290 -0.00325 1.28496 D31 -0.70278 -0.00157 0.00000 -0.01577 -0.01573 -0.71851 D32 1.51863 -0.00055 0.00000 -0.01223 -0.01223 1.50640 D33 -0.70119 0.00430 0.00000 0.01010 0.00970 -0.69149 D34 -2.69219 0.00165 0.00000 -0.00277 -0.00277 -2.69496 D35 2.00046 0.00800 0.00000 0.00009 0.00007 2.00053 D36 -1.42479 0.00114 0.00000 0.00788 0.00782 -1.41697 D37 -0.18966 0.00163 0.00000 0.01343 0.01313 -0.17653 D38 -2.08437 0.00481 0.00000 0.04824 0.04816 -2.03621 D39 1.34105 0.01944 0.00000 0.05087 0.05085 1.39190 D40 1.80018 -0.00661 0.00000 -0.03896 -0.03909 1.76109 D41 -0.09453 -0.00344 0.00000 -0.00415 -0.00406 -0.09859 D42 -2.95229 0.01120 0.00000 -0.00152 -0.00137 -2.95366 D43 -1.65752 -0.01456 0.00000 -0.02025 -0.02052 -1.67803 D44 2.73096 -0.01139 0.00000 0.01456 0.01451 2.74547 D45 -0.12680 0.00325 0.00000 0.01719 0.01720 -0.10960 D46 -1.78867 0.00169 0.00000 0.02525 0.02533 -1.76334 D47 1.64600 0.00956 0.00000 0.00930 0.00940 1.65540 D48 -0.73048 0.00366 0.00000 -0.00336 -0.00322 -0.73370 Item Value Threshold Converged? Maximum Force 0.038956 0.000450 NO RMS Force 0.008296 0.000300 NO Maximum Displacement 0.183934 0.001800 NO RMS Displacement 0.042238 0.001200 NO Predicted change in Energy=-1.587156D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.006796 -1.224655 -0.027654 2 6 0 1.878318 -2.016383 1.093508 3 6 0 1.912546 -3.416527 1.112918 4 6 0 2.052125 -4.223812 0.003806 5 6 0 3.703739 -3.339835 -1.053315 6 6 0 3.748071 -1.963689 -0.920834 7 1 0 2.138388 -0.148413 0.057412 8 1 0 1.707441 -1.540103 -1.014773 9 1 0 1.875437 -1.515755 2.061532 10 1 0 1.960374 -3.894747 2.090503 11 1 0 2.265563 -5.279268 0.152195 12 1 0 1.718052 -3.923976 -0.971954 13 1 0 3.460095 -3.789827 -2.011662 14 1 0 4.155195 -4.007242 -0.331103 15 1 0 3.629061 -1.337003 -1.798799 16 1 0 4.144930 -1.468716 -0.047767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378529 0.000000 3 C 2.472668 1.400697 0.000000 4 C 2.999664 2.467875 1.378885 0.000000 5 C 2.899238 3.113283 2.811906 2.150988 0.000000 6 C 2.091884 2.748877 3.100974 2.973104 1.383219 7 H 1.087589 2.151847 3.441754 4.076665 3.724139 8 H 1.078668 2.168154 2.844311 2.891125 2.688071 9 H 2.113455 1.089820 2.124660 3.405735 4.046261 10 H 3.408538 2.128141 1.089336 2.114476 3.637422 11 H 4.066840 3.417959 2.125421 1.086996 2.698704 12 H 2.874267 2.816155 2.154536 1.074064 2.071423 13 H 3.553656 3.910141 3.506745 2.496564 1.086408 14 H 3.528525 3.343232 2.731961 2.140553 1.082051 15 H 2.404438 3.448493 3.968494 3.750970 2.138378 16 H 2.152112 2.596146 3.181932 3.460209 2.169530 6 7 8 9 10 6 C 0.000000 7 H 2.615965 0.000000 8 H 2.086245 1.808894 0.000000 9 H 3.549917 2.440342 3.080985 0.000000 10 H 3.999125 4.266166 3.905261 2.380684 0.000000 11 H 3.787121 5.133306 3.956598 4.238136 2.401474 12 H 2.822467 3.935880 2.384281 3.876382 3.072168 13 H 2.146535 4.391796 3.021066 4.926810 4.368973 14 H 2.165558 4.371386 3.541988 4.138781 3.270179 15 H 1.085229 2.660897 2.085323 4.243738 4.945022 16 H 1.079232 2.404261 2.623270 3.098702 3.902577 11 12 13 14 15 11 H 0.000000 12 H 1.843988 0.000000 13 H 2.885761 2.033151 0.000000 14 H 2.328591 2.521366 1.831586 0.000000 15 H 4.605101 3.320853 2.467834 3.092107 0.000000 16 H 4.253505 3.573816 3.116639 2.554310 1.830187 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029657 -1.514806 0.450159 2 6 0 -1.121298 -0.946577 -0.170951 3 6 0 -1.419592 0.421493 -0.207803 4 6 0 -0.678596 1.413378 0.399166 5 6 0 1.340315 0.959390 -0.187894 6 6 0 1.569043 -0.399417 -0.308818 7 1 0 0.223865 -2.560731 0.293254 8 1 0 0.452103 -1.085136 1.314344 9 1 0 -1.737918 -1.596445 -0.791562 10 1 0 -2.224962 0.732494 -0.872116 11 1 0 -0.885835 2.448901 0.141670 12 1 0 -0.092966 1.235778 1.281837 13 1 0 1.806158 1.523447 0.615295 14 1 0 0.937774 1.554419 -0.997051 15 1 0 2.287643 -0.881912 0.345807 16 1 0 1.272854 -0.971582 -1.174636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3301637 3.8663300 2.3131892 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 228.1264742672 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= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.939486 -0.005867 0.008983 0.342418 Ang= -40.07 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) = -234.519831328 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0092 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 -0.005437067 -0.003876060 -0.015089158 2 6 -0.011716521 -0.001108405 0.013234430 3 6 -0.008493146 0.002996416 0.008153004 4 6 -0.003997640 0.006786438 -0.002614068 5 6 0.012756218 -0.010811353 0.005471470 6 6 0.005179274 0.008822786 0.005172542 7 1 -0.000619992 -0.000069038 0.002101472 8 1 -0.017395161 0.000721108 0.003250775 9 1 0.003217204 -0.000067718 0.000025512 10 1 0.002231593 0.000644659 0.000216792 11 1 -0.000873222 -0.000656020 -0.004088129 12 1 -0.016425604 -0.004355583 0.000333241 13 1 0.005166295 0.001546412 -0.001740563 14 1 0.013461620 0.004533255 -0.007138722 15 1 0.004205769 -0.000220026 -0.001182320 16 1 0.018740382 -0.004886870 -0.006106279 ------------------------------------------------------------------- Cartesian Forces: Max 0.018740382 RMS 0.007360872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026625549 RMS 0.005473284 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04599 0.00107 0.00491 0.00885 0.00909 Eigenvalues --- 0.01359 0.01451 0.01611 0.01748 0.01945 Eigenvalues --- 0.02329 0.02528 0.02909 0.03130 0.03889 Eigenvalues --- 0.04503 0.04739 0.05429 0.05480 0.05865 Eigenvalues --- 0.06515 0.07156 0.09835 0.12508 0.12938 Eigenvalues --- 0.14071 0.15840 0.16485 0.25390 0.28145 Eigenvalues --- 0.31705 0.32732 0.33136 0.33798 0.34919 Eigenvalues --- 0.35186 0.35260 0.36302 0.36338 0.54643 Eigenvalues --- 0.56637 0.617711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D44 D6 1 0.50130 0.40056 -0.23850 0.21548 -0.21340 A5 D42 D22 D39 D47 1 -0.20460 -0.20412 0.18646 -0.18555 -0.18306 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02582 -0.07276 -0.00535 -0.04599 2 R2 -0.45600 0.50130 0.00143 0.00107 3 R3 0.00316 0.00236 -0.00063 0.00491 4 R4 0.00462 -0.02495 0.00523 0.00885 5 R5 -0.03879 0.06818 -0.00165 0.00909 6 R6 0.00004 0.00042 0.00011 0.01359 7 R7 0.01983 -0.07027 0.00239 0.01451 8 R8 0.00012 0.00027 -0.00242 0.01611 9 R9 -0.27770 0.40056 0.00563 0.01748 10 R10 0.00327 0.00155 -0.00197 0.01945 11 R11 -0.00878 0.00338 0.00173 0.02329 12 R12 0.06487 -0.10823 -0.00689 0.02528 13 R13 -0.00324 -0.00166 0.00154 0.02909 14 R14 0.00206 -0.00840 -0.00063 0.03130 15 R15 0.00151 -0.00100 -0.00400 0.03889 16 R16 0.00256 -0.01740 0.00756 0.04503 17 R17 -0.04662 0.03870 0.00735 0.04739 18 A1 0.03029 -0.02159 0.00103 0.05429 19 A2 0.03507 0.01684 0.01425 0.05480 20 A3 -0.00749 0.05143 0.01216 0.05865 21 A4 -0.02208 0.00723 0.02082 0.06515 22 A5 0.08836 -0.20460 0.01679 0.07156 23 A6 -0.06099 -0.00338 -0.01504 0.09835 24 A7 0.04121 0.04179 -0.00076 0.12508 25 A8 -0.02738 -0.01546 -0.00420 0.12938 26 A9 -0.01484 -0.02315 0.02428 0.14071 27 A10 0.03785 0.03635 0.00034 0.15840 28 A11 -0.01728 -0.02259 -0.01693 0.16485 29 A12 -0.02034 -0.01132 0.00008 0.25390 30 A13 -0.01771 -0.00293 -0.01273 0.28145 31 A14 -0.06648 0.01040 -0.00004 0.31705 32 A15 -0.03234 0.01496 -0.00109 0.32732 33 A16 0.04027 0.01610 0.00201 0.33136 34 A17 0.10710 -0.15064 -0.00811 0.33798 35 A18 0.06936 0.01118 -0.00030 0.34919 36 A19 0.03447 -0.01073 -0.00014 0.35186 37 A20 0.02690 -0.02675 -0.00238 0.35260 38 A21 0.05996 -0.13244 -0.00024 0.36302 39 A22 -0.03739 0.03816 -0.00079 0.36338 40 A23 0.00769 0.02189 0.01084 0.54643 41 A24 -0.00364 -0.01483 -0.00024 0.56637 42 A25 0.06834 -0.01067 0.00847 0.61771 43 A26 0.01375 -0.04001 0.000001000.00000 44 A27 0.03074 -0.16909 0.000001000.00000 45 A28 -0.03672 0.03597 0.000001000.00000 46 A29 0.01243 0.04965 0.000001000.00000 47 A30 -0.00682 -0.02815 0.000001000.00000 48 A31 -0.09724 0.17094 0.000001000.00000 49 A32 0.00570 0.00830 0.000001000.00000 50 D1 0.12005 0.01536 0.000001000.00000 51 D2 0.10966 0.04046 0.000001000.00000 52 D3 0.10394 0.01353 0.000001000.00000 53 D4 0.09355 0.03863 0.000001000.00000 54 D5 0.24459 -0.23850 0.000001000.00000 55 D6 0.23419 -0.21340 0.000001000.00000 56 D7 -0.12578 -0.03914 0.000001000.00000 57 D8 -0.13819 -0.02239 0.000001000.00000 58 D9 -0.14926 -0.03589 0.000001000.00000 59 D10 -0.07965 -0.02771 0.000001000.00000 60 D11 -0.09206 -0.01096 0.000001000.00000 61 D12 -0.10313 -0.02445 0.000001000.00000 62 D13 -0.12133 -0.07619 0.000001000.00000 63 D14 -0.13375 -0.05944 0.000001000.00000 64 D15 -0.14481 -0.07293 0.000001000.00000 65 D16 -0.02123 0.00678 0.000001000.00000 66 D17 -0.02135 0.02603 0.000001000.00000 67 D18 -0.00995 -0.01866 0.000001000.00000 68 D19 -0.01006 0.00059 0.000001000.00000 69 D20 -0.11523 0.00713 0.000001000.00000 70 D21 -0.11638 0.03166 0.000001000.00000 71 D22 -0.22903 0.18646 0.000001000.00000 72 D23 -0.11537 -0.01139 0.000001000.00000 73 D24 -0.11652 0.01314 0.000001000.00000 74 D25 -0.22917 0.16794 0.000001000.00000 75 D26 0.06541 0.02704 0.000001000.00000 76 D27 0.07878 0.00280 0.000001000.00000 77 D28 0.09088 0.00812 0.000001000.00000 78 D29 0.13281 0.00765 0.000001000.00000 79 D30 0.14619 -0.01659 0.000001000.00000 80 D31 0.15829 -0.01127 0.000001000.00000 81 D32 0.04414 0.03172 0.000001000.00000 82 D33 0.05752 0.00748 0.000001000.00000 83 D34 0.06962 0.01280 0.000001000.00000 84 D35 0.02257 -0.09242 0.000001000.00000 85 D36 -0.10878 0.06013 0.000001000.00000 86 D37 0.01992 0.01430 0.000001000.00000 87 D38 -0.02496 0.05256 0.000001000.00000 88 D39 0.10780 -0.18555 0.000001000.00000 89 D40 0.05785 -0.00427 0.000001000.00000 90 D41 0.01297 0.03399 0.000001000.00000 91 D42 0.14574 -0.20412 0.000001000.00000 92 D43 -0.07846 0.17722 0.000001000.00000 93 D44 -0.12335 0.21548 0.000001000.00000 94 D45 0.00942 -0.02262 0.000001000.00000 95 D46 -0.05490 -0.00874 0.000001000.00000 96 D47 0.06968 -0.18306 0.000001000.00000 97 D48 0.10330 -0.05997 0.000001000.00000 RFO step: Lambda0=6.144810304D-04 Lambda=-2.50819302D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.04551870 RMS(Int)= 0.00077959 Iteration 2 RMS(Cart)= 0.00086269 RMS(Int)= 0.00032631 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00032631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60504 0.00802 0.00000 -0.00422 -0.00468 2.60036 R2 3.95309 0.02663 0.00000 0.16856 0.16870 4.12179 R3 2.05525 0.00002 0.00000 -0.00008 -0.00008 2.05516 R4 2.03839 0.00165 0.00000 0.00522 0.00522 2.04361 R5 2.64693 -0.00528 0.00000 0.01271 0.01225 2.65918 R6 2.05946 -0.00002 0.00000 -0.00046 -0.00046 2.05900 R7 2.60571 0.00758 0.00000 -0.00565 -0.00572 2.59999 R8 2.05855 0.00001 0.00000 0.00020 0.00020 2.05875 R9 4.06478 0.01568 0.00000 0.16658 0.16697 4.23174 R10 2.05413 -0.00009 0.00000 0.00014 0.00014 2.05427 R11 2.02969 0.00242 0.00000 0.00800 0.00789 2.03757 R12 2.61390 0.00453 0.00000 -0.01389 -0.01346 2.60044 R13 2.05301 -0.00139 0.00000 -0.00187 -0.00182 2.05119 R14 2.04478 -0.00194 0.00000 0.00036 0.00036 2.04514 R15 2.05079 0.00037 0.00000 0.00089 0.00089 2.05167 R16 2.03945 -0.00029 0.00000 0.00471 0.00471 2.04417 R17 3.84210 0.00990 0.00000 0.12444 0.12429 3.96639 A1 1.79460 0.00518 0.00000 0.01026 0.00997 1.80457 A2 2.11297 -0.00343 0.00000 -0.01157 -0.01173 2.10124 A3 2.15370 -0.00058 0.00000 -0.01608 -0.01711 2.13660 A4 1.85697 -0.00421 0.00000 -0.01593 -0.01563 1.84134 A5 1.30462 0.01076 0.00000 0.05117 0.05159 1.35621 A6 1.97637 0.00068 0.00000 0.01493 0.01500 1.99137 A7 2.19333 -0.00456 0.00000 -0.01982 -0.02067 2.17266 A8 2.04747 0.00223 0.00000 0.00989 0.01016 2.05763 A9 2.03414 0.00209 0.00000 0.00717 0.00745 2.04159 A10 2.18531 -0.00247 0.00000 -0.00747 -0.00785 2.17746 A11 2.04018 0.00084 0.00000 0.00159 0.00164 2.04182 A12 2.04921 0.00140 0.00000 0.00353 0.00366 2.05287 A13 1.80537 0.00507 0.00000 0.00881 0.00848 1.81385 A14 2.06979 -0.00037 0.00000 0.00739 0.00723 2.07702 A15 2.13627 0.00292 0.00000 0.00970 0.00978 2.14605 A16 1.89163 -0.00451 0.00000 -0.02291 -0.02247 1.86916 A17 1.24256 0.00284 0.00000 0.01701 0.01681 1.25937 A18 2.04446 -0.00349 0.00000 -0.01830 -0.01823 2.02623 A19 1.96752 -0.00030 0.00000 -0.02417 -0.02395 1.94357 A20 1.66203 -0.00397 0.00000 -0.03002 -0.03040 1.63163 A21 1.30659 0.00913 0.00000 0.05332 0.05305 1.35964 A22 2.09874 -0.00084 0.00000 -0.00319 -0.00445 2.09430 A23 2.13690 -0.00116 0.00000 0.00219 0.00283 2.13972 A24 2.01181 0.00082 0.00000 0.00308 0.00360 2.01542 A25 1.94518 -0.00820 0.00000 -0.01886 -0.01822 1.92696 A26 1.62095 0.00274 0.00000 -0.02164 -0.02205 1.59890 A27 1.36806 0.01463 0.00000 0.06831 0.06844 1.43650 A28 2.08692 -0.00077 0.00000 0.00602 0.00549 2.09241 A29 2.14785 -0.00274 0.00000 -0.01810 -0.01815 2.12969 A30 2.01523 0.00127 0.00000 0.00506 0.00522 2.02045 A31 1.78901 -0.00249 0.00000 -0.01332 -0.01346 1.77556 A32 1.33706 0.00596 0.00000 0.03778 0.03801 1.37507 D1 -0.89261 -0.00502 0.00000 -0.03881 -0.03838 -0.93099 D2 2.10607 -0.00688 0.00000 -0.06187 -0.06168 2.04439 D3 -2.95846 -0.00171 0.00000 -0.01955 -0.01924 -2.97770 D4 0.04022 -0.00356 0.00000 -0.04260 -0.04254 -0.00232 D5 0.50426 0.01111 0.00000 0.02737 0.02726 0.53151 D6 -2.78025 0.00926 0.00000 0.00431 0.00396 -2.77629 D7 0.88084 0.00391 0.00000 0.02319 0.02341 0.90425 D8 3.03476 0.00182 0.00000 0.01301 0.01348 3.04824 D9 -1.23406 0.00194 0.00000 0.01972 0.01992 -1.21414 D10 3.11860 0.00059 0.00000 0.00708 0.00713 3.12573 D11 -1.01066 -0.00150 0.00000 -0.00310 -0.00280 -1.01347 D12 1.00371 -0.00138 0.00000 0.00360 0.00364 1.00734 D13 -1.24042 0.00437 0.00000 0.03668 0.03622 -1.20420 D14 0.91350 0.00228 0.00000 0.02650 0.02629 0.93979 D15 2.92787 0.00240 0.00000 0.03321 0.03273 2.96060 D16 -0.02580 0.00159 0.00000 0.00899 0.00883 -0.01697 D17 2.97205 -0.00025 0.00000 -0.01044 -0.01075 2.96130 D18 -3.02545 0.00342 0.00000 0.03167 0.03171 -2.99374 D19 -0.02760 0.00157 0.00000 0.01224 0.01213 -0.01547 D20 0.83587 0.00289 0.00000 0.03372 0.03327 0.86914 D21 2.92970 0.00077 0.00000 0.01544 0.01518 2.94488 D22 -0.49162 -0.00375 0.00000 0.00743 0.00715 -0.48447 D23 -2.16131 0.00479 0.00000 0.05339 0.05312 -2.10819 D24 -0.06748 0.00267 0.00000 0.03511 0.03504 -0.03244 D25 2.79438 -0.00186 0.00000 0.02709 0.02701 2.82139 D26 -0.58867 -0.00277 0.00000 -0.03404 -0.03415 -0.62283 D27 -2.78656 0.00064 0.00000 -0.00274 -0.00338 -2.78993 D28 1.49316 -0.00100 0.00000 -0.01232 -0.01258 1.48057 D29 -2.80034 -0.00287 0.00000 -0.03552 -0.03542 -2.83576 D30 1.28496 0.00054 0.00000 -0.00422 -0.00465 1.28032 D31 -0.71851 -0.00111 0.00000 -0.01379 -0.01386 -0.73237 D32 1.50640 -0.00075 0.00000 -0.02467 -0.02437 1.48203 D33 -0.69149 0.00266 0.00000 0.00663 0.00640 -0.68508 D34 -2.69496 0.00102 0.00000 -0.00295 -0.00280 -2.69776 D35 2.00053 0.00459 0.00000 0.00290 0.00309 2.00363 D36 -1.41697 0.00058 0.00000 -0.00121 -0.00103 -1.41800 D37 -0.17653 0.00125 0.00000 0.01740 0.01704 -0.15949 D38 -2.03621 0.00398 0.00000 0.05514 0.05491 -1.98130 D39 1.39190 0.01321 0.00000 0.08384 0.08362 1.47552 D40 1.76109 -0.00486 0.00000 -0.04393 -0.04394 1.71715 D41 -0.09859 -0.00213 0.00000 -0.00620 -0.00607 -0.10466 D42 -2.95366 0.00710 0.00000 0.02251 0.02264 -2.93102 D43 -1.67803 -0.00948 0.00000 -0.03501 -0.03520 -1.71324 D44 2.74547 -0.00675 0.00000 0.00273 0.00267 2.74814 D45 -0.10960 0.00248 0.00000 0.03143 0.03138 -0.07822 D46 -1.76334 0.00188 0.00000 0.03948 0.03944 -1.72390 D47 1.65540 0.00648 0.00000 0.03122 0.03131 1.68670 D48 -0.73370 0.00232 0.00000 0.00255 0.00240 -0.73130 Item Value Threshold Converged? Maximum Force 0.026626 0.000450 NO RMS Force 0.005473 0.000300 NO Maximum Displacement 0.204152 0.001800 NO RMS Displacement 0.045721 0.001200 NO Predicted change in Energy=-1.239057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.965402 -1.238555 -0.019944 2 6 0 1.849304 -2.008637 1.114524 3 6 0 1.880101 -3.415403 1.129134 4 6 0 2.010893 -4.208782 0.012699 5 6 0 3.768577 -3.335893 -1.065849 6 6 0 3.805055 -1.966193 -0.938453 7 1 0 2.085578 -0.160400 0.056836 8 1 0 1.621431 -1.576666 -0.987859 9 1 0 1.884230 -1.503478 2.079288 10 1 0 1.951647 -3.898257 2.103104 11 1 0 2.209158 -5.269956 0.140456 12 1 0 1.679022 -3.902838 -0.966512 13 1 0 3.493636 -3.785471 -2.014783 14 1 0 4.244766 -4.000301 -0.356589 15 1 0 3.654370 -1.337541 -1.810709 16 1 0 4.252962 -1.481577 -0.081331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376053 0.000000 3 C 2.462991 1.407179 0.000000 4 C 2.970754 2.465921 1.375857 0.000000 5 C 2.957057 3.193626 2.896656 2.239343 0.000000 6 C 2.181155 2.835750 3.174992 3.025378 1.376095 7 H 1.087546 2.142547 3.433233 4.049311 3.765191 8 H 1.081431 2.158365 2.815941 2.842680 2.776904 9 H 2.117440 1.089576 2.135010 3.406685 4.098829 10 H 3.403166 2.135048 1.089442 2.114173 3.695911 11 H 4.041948 3.422646 2.127236 1.087071 2.761804 12 H 2.841902 2.819167 2.160963 1.078237 2.167379 13 H 3.577941 3.956455 3.553121 2.547235 1.085444 14 H 3.596675 3.445161 2.853265 2.273769 1.082240 15 H 2.463584 3.502231 4.013505 3.777547 2.135714 16 H 2.301252 2.735952 3.291714 3.531765 2.154621 6 7 8 9 10 6 C 0.000000 7 H 2.684788 0.000000 8 H 2.218645 1.820063 0.000000 9 H 3.606998 2.436126 3.079255 0.000000 10 H 4.052044 4.263417 3.879804 2.395847 0.000000 11 H 3.824367 5.111734 3.906266 4.248648 2.408289 12 H 2.876004 3.901073 2.326983 3.882775 3.081702 13 H 2.136643 4.406288 3.072222 4.955714 4.398574 14 H 2.160904 4.424686 3.626899 4.211859 3.364357 15 H 1.085699 2.708227 2.206151 4.277033 4.977396 16 H 1.081726 2.542076 2.784922 3.206189 3.988503 11 12 13 14 15 11 H 0.000000 12 H 1.837236 0.000000 13 H 2.915242 2.098922 0.000000 14 H 2.450056 2.639043 1.833018 0.000000 15 H 4.621642 3.345955 2.461676 3.090846 0.000000 16 H 4.310237 3.642968 3.102054 2.533733 1.835704 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254957 -1.489231 0.466258 2 6 0 -1.251885 -0.814506 -0.200379 3 6 0 -1.382309 0.586256 -0.232139 4 6 0 -0.544583 1.466884 0.412602 5 6 0 1.506421 0.795074 -0.184651 6 6 0 1.572047 -0.574815 -0.297507 7 1 0 -0.125351 -2.559707 0.324696 8 1 0 0.203698 -1.104207 1.366749 9 1 0 -1.895925 -1.386102 -0.867961 10 1 0 -2.107253 0.999532 -0.932527 11 1 0 -0.614034 2.526565 0.180275 12 1 0 -0.005466 1.212689 1.311119 13 1 0 1.985518 1.294209 0.651721 14 1 0 1.227805 1.435511 -1.011366 15 1 0 2.183533 -1.145952 0.394323 16 1 0 1.279071 -1.090511 -1.202136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3320224 3.6328580 2.2508599 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 225.7210157328 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= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998156 -0.001340 0.010711 0.059732 Ang= -6.96 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) = -234.532856330 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0096 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 -0.006442232 -0.001364275 -0.007988951 2 6 -0.006560211 0.000594175 0.006480123 3 6 -0.005156529 -0.000258703 0.003839993 4 6 -0.004434458 0.002997002 -0.000704759 5 6 0.009663021 -0.005158472 0.002191561 6 6 0.004937755 0.004184666 0.003958564 7 1 -0.000678063 0.000035248 0.000690678 8 1 -0.008346528 0.000135126 0.002401178 9 1 0.002980739 -0.000201539 -0.000069556 10 1 0.002041861 0.000424304 0.000036548 11 1 -0.001097941 -0.000534361 -0.002541350 12 1 -0.010286290 -0.001703504 0.001794623 13 1 0.003641352 0.000119015 -0.001745140 14 1 0.007572067 0.003171242 -0.003716904 15 1 0.001624622 0.000216474 -0.000173192 16 1 0.010540835 -0.002656398 -0.004453417 ------------------------------------------------------------------- Cartesian Forces: Max 0.010540835 RMS 0.004313866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016296199 RMS 0.003208062 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04715 0.00102 0.00465 0.00901 0.00972 Eigenvalues --- 0.01355 0.01433 0.01614 0.01797 0.01949 Eigenvalues --- 0.02325 0.02532 0.02887 0.03107 0.03825 Eigenvalues --- 0.04309 0.04674 0.05347 0.05434 0.05764 Eigenvalues --- 0.06200 0.06932 0.09690 0.12476 0.12851 Eigenvalues --- 0.13560 0.15780 0.16347 0.25231 0.28073 Eigenvalues --- 0.31704 0.32721 0.33136 0.33742 0.34913 Eigenvalues --- 0.35185 0.35257 0.36302 0.36337 0.54533 Eigenvalues --- 0.56606 0.616641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D6 D44 1 0.51985 0.40968 -0.23807 -0.21231 0.20743 A5 D42 D22 D39 D47 1 -0.20407 -0.19819 0.18355 -0.17693 -0.17525 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02636 -0.07172 0.00022 -0.04715 2 R2 -0.47879 0.51985 -0.00090 0.00102 3 R3 0.00307 0.00248 -0.00232 0.00465 4 R4 0.00396 -0.02518 -0.00040 0.00901 5 R5 -0.03701 0.06789 0.00245 0.00972 6 R6 0.00008 0.00044 -0.00039 0.01355 7 R7 0.02137 -0.07207 0.00301 0.01433 8 R8 0.00010 0.00016 -0.00146 0.01614 9 R9 -0.29423 0.40968 0.00413 0.01797 10 R10 0.00314 0.00165 -0.00172 0.01949 11 R11 -0.00844 0.00123 0.00008 0.02325 12 R12 0.06217 -0.10598 -0.00643 0.02532 13 R13 -0.00485 0.00143 -0.00022 0.02887 14 R14 0.00188 -0.00877 0.00111 0.03107 15 R15 0.00131 -0.00109 -0.00684 0.03825 16 R16 0.00196 -0.01747 0.01126 0.04309 17 R17 -0.06149 0.04751 0.00562 0.04674 18 A1 0.02885 -0.02651 0.01141 0.05347 19 A2 0.04022 0.01666 0.00554 0.05434 20 A3 -0.01162 0.06361 0.00898 0.05764 21 A4 -0.02319 0.00756 -0.01009 0.06200 22 A5 0.08420 -0.20407 0.00467 0.06932 23 A6 -0.06486 -0.00355 -0.00729 0.09690 24 A7 0.04542 0.04419 -0.00054 0.12476 25 A8 -0.02962 -0.01640 -0.00351 0.12851 26 A9 -0.01668 -0.02390 0.01182 0.13560 27 A10 0.04139 0.03334 -0.00014 0.15780 28 A11 -0.01945 -0.02104 -0.00675 0.16347 29 A12 -0.02135 -0.00970 -0.00043 0.25231 30 A13 -0.02048 -0.00386 -0.00539 0.28073 31 A14 -0.06827 0.01162 0.00011 0.31704 32 A15 -0.03515 0.01461 -0.00054 0.32721 33 A16 0.04362 0.01517 0.00078 0.33136 34 A17 0.10328 -0.14668 -0.00370 0.33742 35 A18 0.07472 0.01021 -0.00036 0.34913 36 A19 0.03352 -0.00537 -0.00009 0.35185 37 A20 0.02888 -0.03112 -0.00106 0.35257 38 A21 0.05354 -0.12536 -0.00007 0.36302 39 A22 -0.03340 0.03887 -0.00036 0.36337 40 A23 0.00633 0.01730 0.00492 0.54533 41 A24 -0.00438 -0.01399 -0.00060 0.56606 42 A25 0.06979 -0.01372 0.00458 0.61664 43 A26 0.01471 -0.04326 0.000001000.00000 44 A27 0.02304 -0.15911 0.000001000.00000 45 A28 -0.03491 0.03515 0.000001000.00000 46 A29 0.01023 0.05373 0.000001000.00000 47 A30 -0.00842 -0.02637 0.000001000.00000 48 A31 -0.09470 0.16515 0.000001000.00000 49 A32 0.00070 0.01297 0.000001000.00000 50 D1 0.11696 0.01158 0.000001000.00000 51 D2 0.10846 0.03733 0.000001000.00000 52 D3 0.10140 0.01305 0.000001000.00000 53 D4 0.09290 0.03881 0.000001000.00000 54 D5 0.23344 -0.23807 0.000001000.00000 55 D6 0.22493 -0.21231 0.000001000.00000 56 D7 -0.12476 -0.03527 0.000001000.00000 57 D8 -0.13734 -0.02026 0.000001000.00000 58 D9 -0.14863 -0.03556 0.000001000.00000 59 D10 -0.07480 -0.02619 0.000001000.00000 60 D11 -0.08737 -0.01117 0.000001000.00000 61 D12 -0.09867 -0.02647 0.000001000.00000 62 D13 -0.12193 -0.07395 0.000001000.00000 63 D14 -0.13450 -0.05893 0.000001000.00000 64 D15 -0.14580 -0.07423 0.000001000.00000 65 D16 -0.02290 0.00927 0.000001000.00000 66 D17 -0.02094 0.02712 0.000001000.00000 67 D18 -0.01327 -0.01685 0.000001000.00000 68 D19 -0.01131 0.00100 0.000001000.00000 69 D20 -0.11251 0.00725 0.000001000.00000 70 D21 -0.11244 0.03065 0.000001000.00000 71 D22 -0.21976 0.18355 0.000001000.00000 72 D23 -0.11469 -0.00978 0.000001000.00000 73 D24 -0.11462 0.01362 0.000001000.00000 74 D25 -0.22194 0.16653 0.000001000.00000 75 D26 0.06587 0.02829 0.000001000.00000 76 D27 0.07727 0.00234 0.000001000.00000 77 D28 0.08959 0.00590 0.000001000.00000 78 D29 0.13436 0.00861 0.000001000.00000 79 D30 0.14575 -0.01734 0.000001000.00000 80 D31 0.15808 -0.01377 0.000001000.00000 81 D32 0.04353 0.03025 0.000001000.00000 82 D33 0.05492 0.00429 0.000001000.00000 83 D34 0.06725 0.00786 0.000001000.00000 84 D35 0.02170 -0.09272 0.000001000.00000 85 D36 -0.10399 0.05626 0.000001000.00000 86 D37 0.01802 0.00865 0.000001000.00000 87 D38 -0.03018 0.05436 0.000001000.00000 88 D39 0.09644 -0.17693 0.000001000.00000 89 D40 0.06014 -0.01262 0.000001000.00000 90 D41 0.01194 0.03309 0.000001000.00000 91 D42 0.13857 -0.19819 0.000001000.00000 92 D43 -0.07234 0.16171 0.000001000.00000 93 D44 -0.12053 0.20743 0.000001000.00000 94 D45 0.00609 -0.02386 0.000001000.00000 95 D46 -0.05561 -0.00859 0.000001000.00000 96 D47 0.06563 -0.17525 0.000001000.00000 97 D48 0.09831 -0.05920 0.000001000.00000 RFO step: Lambda0=9.930678952D-07 Lambda=-1.35320063D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.04747900 RMS(Int)= 0.00095051 Iteration 2 RMS(Cart)= 0.00103838 RMS(Int)= 0.00027319 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00027319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60036 0.00397 0.00000 0.00150 0.00135 2.60171 R2 4.12179 0.01630 0.00000 0.13263 0.13273 4.25451 R3 2.05516 0.00001 0.00000 0.00010 0.00010 2.05527 R4 2.04361 0.00046 0.00000 0.00424 0.00424 2.04785 R5 2.65918 -0.00170 0.00000 0.01236 0.01207 2.67125 R6 2.05900 -0.00006 0.00000 -0.00022 -0.00022 2.05878 R7 2.59999 0.00299 0.00000 -0.00365 -0.00382 2.59617 R8 2.05875 -0.00002 0.00000 -0.00014 -0.00014 2.05861 R9 4.23174 0.01075 0.00000 0.12664 0.12655 4.35830 R10 2.05427 0.00002 0.00000 -0.00028 -0.00028 2.05398 R11 2.03757 0.00067 0.00000 0.00281 0.00295 2.04053 R12 2.60044 0.00264 0.00000 -0.00317 -0.00287 2.59757 R13 2.05119 -0.00006 0.00000 0.00047 0.00039 2.05158 R14 2.04514 -0.00105 0.00000 0.00067 0.00067 2.04581 R15 2.05167 0.00004 0.00000 0.00083 0.00083 2.05250 R16 2.04417 -0.00035 0.00000 0.00416 0.00416 2.04833 R17 3.96639 0.00723 0.00000 0.16198 0.16215 4.12854 A1 1.80457 0.00191 0.00000 -0.00575 -0.00627 1.79830 A2 2.10124 -0.00144 0.00000 -0.01038 -0.01059 2.09065 A3 2.13660 -0.00078 0.00000 -0.00580 -0.00624 2.13036 A4 1.84134 -0.00223 0.00000 -0.01009 -0.00983 1.83151 A5 1.35621 0.00621 0.00000 0.05769 0.05773 1.41395 A6 1.99137 0.00029 0.00000 0.00347 0.00333 1.99471 A7 2.17266 -0.00207 0.00000 -0.01510 -0.01587 2.15679 A8 2.05763 0.00100 0.00000 0.00780 0.00806 2.06569 A9 2.04159 0.00090 0.00000 0.00410 0.00433 2.04592 A10 2.17746 -0.00132 0.00000 -0.01844 -0.01923 2.15823 A11 2.04182 0.00053 0.00000 0.00627 0.00651 2.04833 A12 2.05287 0.00063 0.00000 0.00906 0.00932 2.06220 A13 1.81385 0.00213 0.00000 0.00144 0.00117 1.81501 A14 2.07702 -0.00001 0.00000 0.01066 0.01054 2.08756 A15 2.14605 0.00131 0.00000 -0.01070 -0.01119 2.13485 A16 1.86916 -0.00230 0.00000 -0.01875 -0.01835 1.85081 A17 1.25937 0.00185 0.00000 0.04658 0.04680 1.30617 A18 2.02623 -0.00180 0.00000 -0.00898 -0.00893 2.01730 A19 1.94357 -0.00009 0.00000 -0.01636 -0.01629 1.92729 A20 1.63163 -0.00288 0.00000 -0.02972 -0.03008 1.60155 A21 1.35964 0.00536 0.00000 0.07338 0.07363 1.43327 A22 2.09430 -0.00033 0.00000 0.00161 0.00096 2.09525 A23 2.13972 -0.00085 0.00000 -0.01509 -0.01524 2.12448 A24 2.01542 0.00061 0.00000 0.00702 0.00750 2.02292 A25 1.92696 -0.00436 0.00000 -0.02312 -0.02302 1.90394 A26 1.59890 0.00069 0.00000 -0.02405 -0.02420 1.57470 A27 1.43650 0.00864 0.00000 0.09949 0.09975 1.53626 A28 2.09241 -0.00033 0.00000 0.00144 0.00057 2.09299 A29 2.12969 -0.00142 0.00000 -0.01650 -0.01690 2.11280 A30 2.02045 0.00039 0.00000 0.00001 -0.00020 2.02025 A31 1.77556 -0.00149 0.00000 -0.05337 -0.05313 1.72243 A32 1.37507 0.00360 0.00000 0.03293 0.03283 1.40790 D1 -0.93099 -0.00325 0.00000 -0.05084 -0.05034 -0.98133 D2 2.04439 -0.00443 0.00000 -0.07367 -0.07340 1.97099 D3 -2.97770 -0.00104 0.00000 -0.02738 -0.02710 -3.00480 D4 -0.00232 -0.00223 0.00000 -0.05021 -0.05016 -0.05248 D5 0.53151 0.00523 0.00000 0.01369 0.01374 0.54526 D6 -2.77629 0.00404 0.00000 -0.00914 -0.00931 -2.78560 D7 0.90425 0.00236 0.00000 0.04444 0.04451 0.94876 D8 3.04824 0.00112 0.00000 0.02861 0.02892 3.07716 D9 -1.21414 0.00112 0.00000 0.02852 0.02851 -1.18563 D10 3.12573 0.00057 0.00000 0.02424 0.02425 -3.13320 D11 -1.01347 -0.00067 0.00000 0.00841 0.00866 -1.00480 D12 1.00734 -0.00067 0.00000 0.00831 0.00825 1.01559 D13 -1.20420 0.00246 0.00000 0.04129 0.04113 -1.16306 D14 0.93979 0.00122 0.00000 0.02546 0.02555 0.96534 D15 2.96060 0.00123 0.00000 0.02537 0.02513 2.98573 D16 -0.01697 0.00092 0.00000 0.00756 0.00758 -0.00940 D17 2.96130 -0.00026 0.00000 -0.01434 -0.01450 2.94679 D18 -2.99374 0.00208 0.00000 0.02985 0.03004 -2.96370 D19 -0.01547 0.00091 0.00000 0.00795 0.00796 -0.00752 D20 0.86914 0.00196 0.00000 0.03969 0.03927 0.90841 D21 2.94488 0.00065 0.00000 0.02296 0.02272 2.96760 D22 -0.48447 -0.00169 0.00000 -0.01575 -0.01589 -0.50036 D23 -2.10819 0.00316 0.00000 0.06197 0.06178 -2.04640 D24 -0.03244 0.00184 0.00000 0.04525 0.04523 0.01279 D25 2.82139 -0.00050 0.00000 0.00653 0.00662 2.82801 D26 -0.62283 -0.00183 0.00000 -0.03160 -0.03169 -0.65452 D27 -2.78993 0.00006 0.00000 -0.01258 -0.01302 -2.80295 D28 1.48057 -0.00098 0.00000 -0.02346 -0.02339 1.45718 D29 -2.83576 -0.00179 0.00000 -0.03485 -0.03490 -2.87066 D30 1.28032 0.00009 0.00000 -0.01584 -0.01623 1.26409 D31 -0.73237 -0.00095 0.00000 -0.02672 -0.02659 -0.75896 D32 1.48203 -0.00074 0.00000 -0.03866 -0.03832 1.44371 D33 -0.68508 0.00114 0.00000 -0.01965 -0.01965 -0.70473 D34 -2.69776 0.00010 0.00000 -0.03053 -0.03001 -2.72778 D35 2.00363 0.00221 0.00000 0.02437 0.02405 2.02768 D36 -1.41800 0.00018 0.00000 -0.01029 -0.01011 -1.42810 D37 -0.15949 0.00051 0.00000 -0.00237 -0.00225 -0.16174 D38 -1.98130 0.00281 0.00000 0.04333 0.04343 -1.93788 D39 1.47552 0.00787 0.00000 0.10009 0.10001 1.57553 D40 1.71715 -0.00349 0.00000 -0.05192 -0.05197 1.66518 D41 -0.10466 -0.00118 0.00000 -0.00621 -0.00629 -0.11095 D42 -2.93102 0.00388 0.00000 0.05055 0.05029 -2.88073 D43 -1.71324 -0.00579 0.00000 -0.07774 -0.07757 -1.79080 D44 2.74814 -0.00349 0.00000 -0.03203 -0.03189 2.71625 D45 -0.07822 0.00157 0.00000 0.02473 0.02469 -0.05353 D46 -1.72390 0.00118 0.00000 0.03713 0.03692 -1.68697 D47 1.68670 0.00355 0.00000 0.06467 0.06467 1.75137 D48 -0.73130 0.00084 0.00000 -0.01106 -0.01152 -0.74283 Item Value Threshold Converged? Maximum Force 0.016296 0.000450 NO RMS Force 0.003208 0.000300 NO Maximum Displacement 0.226602 0.001800 NO RMS Displacement 0.047669 0.001200 NO Predicted change in Energy=-7.540723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.920937 -1.258225 -0.026517 2 6 0 1.827379 -2.006031 1.125663 3 6 0 1.857322 -3.419145 1.145051 4 6 0 1.972100 -4.193857 0.016306 5 6 0 3.817879 -3.332812 -1.065719 6 6 0 3.855902 -1.965007 -0.934886 7 1 0 2.019797 -0.177031 0.037660 8 1 0 1.541380 -1.615512 -0.976587 9 1 0 1.905317 -1.492704 2.083442 10 1 0 1.963542 -3.904415 2.114562 11 1 0 2.151819 -5.261386 0.113659 12 1 0 1.608441 -3.868167 -0.946838 13 1 0 3.516357 -3.780659 -2.007608 14 1 0 4.340190 -3.985229 -0.377566 15 1 0 3.684894 -1.332938 -1.801455 16 1 0 4.372875 -1.496831 -0.105154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376766 0.000000 3 C 2.458901 1.413565 0.000000 4 C 2.936389 2.457275 1.373833 0.000000 5 C 2.997039 3.244163 2.956136 2.306312 0.000000 6 C 2.251392 2.891790 3.230322 3.069405 1.374574 7 H 1.087600 2.136824 3.429872 4.017166 3.795985 8 H 1.083674 2.157257 2.802546 2.796287 2.852984 9 H 2.123005 1.089457 2.143375 3.402019 4.118386 10 H 3.404168 2.144837 1.089368 2.118143 3.725518 11 H 4.012263 3.424435 2.131748 1.086920 2.808217 12 H 2.785039 2.794772 2.153965 1.079800 2.276478 13 H 3.582284 3.977353 3.580831 2.579087 1.085650 14 H 3.662318 3.534281 2.967061 2.409671 1.082594 15 H 2.503504 3.531492 4.046502 3.797732 2.135062 16 H 2.464775 2.872933 3.403867 3.612813 2.145118 6 7 8 9 10 6 C 0.000000 7 H 2.741165 0.000000 8 H 2.341132 1.823953 0.000000 9 H 3.624659 2.435021 3.084041 0.000000 10 H 4.079395 4.267328 3.869432 2.412615 0.000000 11 H 3.856094 5.086637 3.854046 4.259550 2.424960 12 H 2.945037 3.842257 2.253850 3.861807 3.082139 13 H 2.136028 4.405558 3.106670 4.956498 4.406681 14 H 2.150915 4.478728 3.715875 4.265893 3.444662 15 H 1.086139 2.736971 2.314067 4.276077 4.991066 16 H 1.083930 2.701711 2.964936 3.298304 4.065525 11 12 13 14 15 11 H 0.000000 12 H 1.833296 0.000000 13 H 2.924772 2.184727 0.000000 14 H 2.580475 2.792889 1.837821 0.000000 15 H 4.631488 3.386652 2.462161 3.080830 0.000000 16 H 4.376396 3.738149 3.093351 2.503477 1.837829 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315564 -1.468831 0.489742 2 6 0 -1.277022 -0.797758 -0.231884 3 6 0 -1.388404 0.611027 -0.264844 4 6 0 -0.556346 1.457009 0.427551 5 6 0 1.561983 0.771076 -0.173494 6 6 0 1.607181 -0.597548 -0.292999 7 1 0 -0.204339 -2.544321 0.372171 8 1 0 0.083727 -1.078293 1.418395 9 1 0 -1.875157 -1.361838 -0.946702 10 1 0 -2.058952 1.043015 -1.006783 11 1 0 -0.593003 2.525497 0.231632 12 1 0 -0.079770 1.168656 1.352589 13 1 0 2.001159 1.255921 0.692927 14 1 0 1.365988 1.410658 -1.024687 15 1 0 2.171045 -1.185737 0.425186 16 1 0 1.398335 -1.083405 -1.239165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3307176 3.4637396 2.2134453 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 223.9129401293 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= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.000877 0.010722 0.008051 Ang= -1.54 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) = -234.540847708 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0099 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 -0.005683528 0.000552931 -0.001373111 2 6 -0.003355335 -0.000025355 0.001673920 3 6 -0.002010258 0.000626661 0.001077320 4 6 -0.004407251 0.000210291 0.000696820 5 6 0.007218377 -0.000680744 0.000633697 6 6 0.004360904 0.000174827 0.000794872 7 1 -0.000226265 0.000053778 -0.000037531 8 1 -0.002477923 -0.000696641 0.001763216 9 1 0.002159465 -0.000030239 -0.000342196 10 1 0.001644869 0.000406379 -0.000076295 11 1 -0.000911319 -0.000429217 -0.001434265 12 1 -0.005182766 -0.000296761 0.000810506 13 1 0.002448320 -0.000455426 -0.000908271 14 1 0.002982322 0.001100474 -0.001536391 15 1 -0.000281392 0.000576667 0.000621757 16 1 0.003721783 -0.001087623 -0.002364048 ------------------------------------------------------------------- Cartesian Forces: Max 0.007218377 RMS 0.002216379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008577020 RMS 0.001543929 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04959 0.00109 0.00531 0.00890 0.00987 Eigenvalues --- 0.01349 0.01461 0.01610 0.01785 0.01924 Eigenvalues --- 0.02308 0.02383 0.02851 0.03083 0.03733 Eigenvalues --- 0.04147 0.04590 0.05120 0.05421 0.05675 Eigenvalues --- 0.06073 0.06840 0.09555 0.12430 0.12760 Eigenvalues --- 0.13360 0.15647 0.16221 0.24977 0.27949 Eigenvalues --- 0.31681 0.32700 0.33134 0.33691 0.34900 Eigenvalues --- 0.35184 0.35254 0.36301 0.36337 0.54451 Eigenvalues --- 0.56556 0.616401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D6 D44 1 0.54527 0.43645 -0.23208 -0.21349 0.20260 A5 D42 D22 D25 D47 1 -0.19178 -0.18494 0.18178 0.16975 -0.15795 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02615 -0.07335 0.00394 -0.04959 2 R2 -0.49506 0.54527 0.00077 0.00109 3 R3 0.00297 0.00235 -0.00051 0.00531 4 R4 0.00347 -0.02507 0.00107 0.00890 5 R5 -0.03560 0.06594 0.00170 0.00987 6 R6 0.00009 0.00015 -0.00042 0.01349 7 R7 0.02261 -0.07336 0.00144 0.01461 8 R8 0.00011 0.00009 -0.00116 0.01610 9 R9 -0.30610 0.43645 0.00406 0.01785 10 R10 0.00307 0.00185 -0.00156 0.01924 11 R11 -0.00734 0.00091 0.00149 0.02308 12 R12 0.05907 -0.10457 -0.00503 0.02383 13 R13 -0.00667 0.00339 0.00052 0.02851 14 R14 0.00170 -0.00810 -0.00063 0.03083 15 R15 0.00115 -0.00121 -0.00532 0.03733 16 R16 0.00149 -0.01765 0.00626 0.04147 17 R17 -0.07706 0.08246 0.00248 0.04590 18 A1 0.02960 -0.03041 -0.00524 0.05120 19 A2 0.04521 0.01884 0.00169 0.05421 20 A3 -0.01555 0.06352 -0.00271 0.05675 21 A4 -0.02558 0.00455 -0.00248 0.06073 22 A5 0.07955 -0.19178 0.00145 0.06840 23 A6 -0.06745 0.00137 -0.00252 0.09555 24 A7 0.04958 0.03998 -0.00062 0.12430 25 A8 -0.03184 -0.01519 -0.00158 0.12760 26 A9 -0.01834 -0.02144 0.00382 0.13360 27 A10 0.04637 0.03182 0.00061 0.15647 28 A11 -0.02232 -0.02046 -0.00191 0.16221 29 A12 -0.02293 -0.00911 -0.00027 0.24977 30 A13 -0.02168 -0.00758 -0.00226 0.27949 31 A14 -0.07117 0.01420 0.00024 0.31681 32 A15 -0.03772 0.01805 -0.00056 0.32700 33 A16 0.04647 0.01130 0.00003 0.33134 34 A17 0.09832 -0.13565 -0.00141 0.33691 35 A18 0.07759 0.00759 -0.00068 0.34900 36 A19 0.03336 -0.00997 0.00006 0.35184 37 A20 0.03008 -0.03672 -0.00053 0.35254 38 A21 0.04639 -0.10881 0.00008 0.36301 39 A22 -0.03121 0.03720 -0.00005 0.36337 40 A23 0.00501 0.02085 0.00118 0.54451 41 A24 -0.00682 -0.01320 0.00084 0.56556 42 A25 0.07171 -0.01151 0.00150 0.61640 43 A26 0.01554 -0.05377 0.000001000.00000 44 A27 0.01392 -0.14459 0.000001000.00000 45 A28 -0.03272 0.03753 0.000001000.00000 46 A29 0.00562 0.05553 0.000001000.00000 47 A30 -0.01025 -0.02120 0.000001000.00000 48 A31 -0.08858 0.14899 0.000001000.00000 49 A32 -0.00379 0.02249 0.000001000.00000 50 D1 0.11400 0.00336 0.000001000.00000 51 D2 0.10774 0.02196 0.000001000.00000 52 D3 0.10010 0.01027 0.000001000.00000 53 D4 0.09384 0.02886 0.000001000.00000 54 D5 0.22434 -0.23208 0.000001000.00000 55 D6 0.21808 -0.21349 0.000001000.00000 56 D7 -0.12558 -0.02990 0.000001000.00000 57 D8 -0.13876 -0.01393 0.000001000.00000 58 D9 -0.14975 -0.03140 0.000001000.00000 59 D10 -0.07150 -0.02139 0.000001000.00000 60 D11 -0.08468 -0.00542 0.000001000.00000 61 D12 -0.09567 -0.02289 0.000001000.00000 62 D13 -0.12218 -0.06296 0.000001000.00000 63 D14 -0.13537 -0.04700 0.000001000.00000 64 D15 -0.14636 -0.06447 0.000001000.00000 65 D16 -0.02399 0.01076 0.000001000.00000 66 D17 -0.01977 0.02378 0.000001000.00000 67 D18 -0.01633 -0.00817 0.000001000.00000 68 D19 -0.01211 0.00485 0.000001000.00000 69 D20 -0.11089 0.01813 0.000001000.00000 70 D21 -0.10934 0.03512 0.000001000.00000 71 D22 -0.20952 0.18178 0.000001000.00000 72 D23 -0.11528 0.00610 0.000001000.00000 73 D24 -0.11373 0.02309 0.000001000.00000 74 D25 -0.21390 0.16975 0.000001000.00000 75 D26 0.06573 0.01818 0.000001000.00000 76 D27 0.07686 -0.00301 0.000001000.00000 77 D28 0.08946 0.00163 0.000001000.00000 78 D29 0.13610 -0.00021 0.000001000.00000 79 D30 0.14723 -0.02140 0.000001000.00000 80 D31 0.15983 -0.01676 0.000001000.00000 81 D32 0.04283 0.02060 0.000001000.00000 82 D33 0.05396 -0.00059 0.000001000.00000 83 D34 0.06656 0.00405 0.000001000.00000 84 D35 0.01912 -0.09229 0.000001000.00000 85 D36 -0.10227 0.04995 0.000001000.00000 86 D37 0.01712 0.01240 0.000001000.00000 87 D38 -0.03410 0.06929 0.000001000.00000 88 D39 0.08504 -0.15120 0.000001000.00000 89 D40 0.06189 -0.02135 0.000001000.00000 90 D41 0.01068 0.03555 0.000001000.00000 91 D42 0.12981 -0.18494 0.000001000.00000 92 D43 -0.06406 0.14570 0.000001000.00000 93 D44 -0.11527 0.20260 0.000001000.00000 94 D45 0.00386 -0.01789 0.000001000.00000 95 D46 -0.05698 0.00504 0.000001000.00000 96 D47 0.05950 -0.15795 0.000001000.00000 97 D48 0.09386 -0.05905 0.000001000.00000 RFO step: Lambda0=3.111669023D-04 Lambda=-5.03171028D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04776595 RMS(Int)= 0.00172680 Iteration 2 RMS(Cart)= 0.00182114 RMS(Int)= 0.00059003 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00059002 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60171 0.00008 0.00000 0.00070 0.00022 2.60193 R2 4.25451 0.00858 0.00000 0.03153 0.03152 4.28603 R3 2.05527 0.00003 0.00000 -0.00143 -0.00143 2.05383 R4 2.04785 -0.00044 0.00000 0.00599 0.00599 2.05384 R5 2.67125 -0.00116 0.00000 -0.00515 -0.00507 2.66618 R6 2.05878 -0.00016 0.00000 -0.00108 -0.00108 2.05770 R7 2.59617 0.00130 0.00000 0.00749 0.00805 2.60422 R8 2.05861 -0.00009 0.00000 0.00000 0.00000 2.05860 R9 4.35830 0.00613 0.00000 0.08409 0.08386 4.44216 R10 2.05398 0.00014 0.00000 0.00028 0.00028 2.05426 R11 2.04053 0.00056 0.00000 0.00755 0.00789 2.04841 R12 2.59757 0.00065 0.00000 0.00801 0.00787 2.60544 R13 2.05158 0.00017 0.00000 -0.00338 -0.00382 2.04776 R14 2.04581 -0.00019 0.00000 0.00162 0.00162 2.04743 R15 2.05250 -0.00012 0.00000 0.00019 0.00019 2.05270 R16 2.04833 -0.00051 0.00000 0.00380 0.00380 2.05213 R17 4.12854 0.00445 0.00000 0.15830 0.15858 4.28711 A1 1.79830 0.00022 0.00000 0.00793 0.00795 1.80625 A2 2.09065 -0.00014 0.00000 0.01406 0.01399 2.10465 A3 2.13036 -0.00078 0.00000 -0.05544 -0.05804 2.07232 A4 1.83151 -0.00103 0.00000 -0.02811 -0.02790 1.80361 A5 1.41395 0.00253 0.00000 0.08878 0.09082 1.50477 A6 1.99471 0.00029 0.00000 0.01337 0.01310 2.00781 A7 2.15679 -0.00072 0.00000 -0.03477 -0.03637 2.12042 A8 2.06569 0.00006 0.00000 0.01321 0.01348 2.07917 A9 2.04592 0.00055 0.00000 0.01478 0.01523 2.06116 A10 2.15823 0.00000 0.00000 -0.00457 -0.00482 2.15340 A11 2.04833 -0.00010 0.00000 0.00160 0.00160 2.04993 A12 2.06220 0.00000 0.00000 0.00002 0.00014 2.06234 A13 1.81501 0.00017 0.00000 -0.01423 -0.01489 1.80012 A14 2.08756 0.00033 0.00000 -0.00186 -0.00216 2.08540 A15 2.13485 0.00047 0.00000 0.00731 0.00748 2.14233 A16 1.85081 -0.00093 0.00000 -0.01116 -0.01067 1.84014 A17 1.30617 0.00103 0.00000 0.05495 0.05504 1.36121 A18 2.01730 -0.00089 0.00000 -0.01342 -0.01365 2.00365 A19 1.92729 -0.00053 0.00000 -0.03156 -0.03259 1.89470 A20 1.60155 -0.00155 0.00000 -0.02015 -0.02048 1.58107 A21 1.43327 0.00264 0.00000 0.08195 0.08210 1.51537 A22 2.09525 0.00008 0.00000 -0.01413 -0.01504 2.08021 A23 2.12448 -0.00025 0.00000 0.01161 0.01202 2.13651 A24 2.02292 0.00003 0.00000 -0.00550 -0.00541 2.01751 A25 1.90394 -0.00128 0.00000 0.00378 0.00362 1.90756 A26 1.57470 -0.00040 0.00000 -0.02313 -0.02318 1.55151 A27 1.53626 0.00310 0.00000 0.07984 0.08084 1.61709 A28 2.09299 0.00009 0.00000 0.00705 0.00711 2.10010 A29 2.11280 -0.00044 0.00000 -0.02657 -0.02840 2.08440 A30 2.02025 -0.00013 0.00000 -0.00193 -0.00217 2.01808 A31 1.72243 -0.00092 0.00000 -0.06462 -0.06397 1.65846 A32 1.40790 0.00187 0.00000 0.02439 0.02404 1.43194 D1 -0.98133 -0.00154 0.00000 -0.03872 -0.03845 -1.01978 D2 1.97099 -0.00217 0.00000 -0.07986 -0.07954 1.89145 D3 -3.00480 -0.00032 0.00000 -0.01647 -0.01638 -3.02118 D4 -0.05248 -0.00096 0.00000 -0.05761 -0.05747 -0.10995 D5 0.54526 0.00147 0.00000 0.06117 0.05993 0.60519 D6 -2.78560 0.00083 0.00000 0.02003 0.01884 -2.76677 D7 0.94876 0.00086 0.00000 0.00894 0.00911 0.95787 D8 3.07716 0.00051 0.00000 0.00791 0.00814 3.08529 D9 -1.18563 0.00035 0.00000 0.00584 0.00544 -1.18020 D10 -3.13320 0.00031 0.00000 0.01541 0.01555 -3.11765 D11 -1.00480 -0.00004 0.00000 0.01438 0.01458 -0.99022 D12 1.01559 -0.00019 0.00000 0.01231 0.01188 1.02747 D13 -1.16306 0.00123 0.00000 0.05072 0.04992 -1.11314 D14 0.96534 0.00088 0.00000 0.04969 0.04895 1.01428 D15 2.98573 0.00073 0.00000 0.04762 0.04625 3.03197 D16 -0.00940 0.00047 0.00000 -0.00042 -0.00083 -0.01022 D17 2.94679 -0.00011 0.00000 -0.01915 -0.01942 2.92737 D18 -2.96370 0.00115 0.00000 0.04036 0.03996 -2.92375 D19 -0.00752 0.00057 0.00000 0.02164 0.02136 0.01385 D20 0.90841 0.00133 0.00000 0.04919 0.04901 0.95742 D21 2.96760 0.00045 0.00000 0.02267 0.02278 2.99039 D22 -0.50036 -0.00007 0.00000 -0.00888 -0.00893 -0.50930 D23 -2.04640 0.00193 0.00000 0.06791 0.06758 -1.97882 D24 0.01279 0.00104 0.00000 0.04139 0.04136 0.05415 D25 2.82801 0.00053 0.00000 0.00983 0.00964 2.83765 D26 -0.65452 -0.00100 0.00000 -0.07424 -0.07387 -0.72838 D27 -2.80295 -0.00022 0.00000 -0.04047 -0.04061 -2.84357 D28 1.45718 -0.00038 0.00000 -0.03501 -0.03521 1.42198 D29 -2.87066 -0.00098 0.00000 -0.05839 -0.05805 -2.92871 D30 1.26409 -0.00020 0.00000 -0.02462 -0.02480 1.23929 D31 -0.75896 -0.00036 0.00000 -0.01915 -0.01939 -0.77835 D32 1.44371 -0.00041 0.00000 -0.05704 -0.05650 1.38721 D33 -0.70473 0.00037 0.00000 -0.02327 -0.02325 -0.72798 D34 -2.72778 0.00021 0.00000 -0.01780 -0.01784 -2.74562 D35 2.02768 0.00021 0.00000 0.00715 0.00779 2.03547 D36 -1.42810 -0.00009 0.00000 -0.02140 -0.02079 -1.44889 D37 -0.16174 0.00071 0.00000 0.04788 0.04743 -0.11431 D38 -1.93788 0.00201 0.00000 0.07089 0.07063 -1.86724 D39 1.57553 0.00353 0.00000 0.13834 0.13754 1.71308 D40 1.66518 -0.00160 0.00000 -0.00732 -0.00739 1.65779 D41 -0.11095 -0.00030 0.00000 0.01570 0.01581 -0.09514 D42 -2.88073 0.00122 0.00000 0.08314 0.08272 -2.79801 D43 -1.79080 -0.00213 0.00000 -0.03865 -0.03875 -1.82956 D44 2.71625 -0.00083 0.00000 -0.01564 -0.01555 2.70070 D45 -0.05353 0.00069 0.00000 0.05181 0.05136 -0.00217 D46 -1.68697 0.00121 0.00000 0.05629 0.05621 -1.63076 D47 1.75137 0.00176 0.00000 0.08275 0.08227 1.83364 D48 -0.74283 0.00021 0.00000 -0.00913 -0.00969 -0.75252 Item Value Threshold Converged? Maximum Force 0.008577 0.000450 NO RMS Force 0.001544 0.000300 NO Maximum Displacement 0.194561 0.001800 NO RMS Displacement 0.048262 0.001200 NO Predicted change in Energy=-2.781974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.903956 -1.279634 -0.027089 2 6 0 1.818968 -1.999865 1.143317 3 6 0 1.838805 -3.410609 1.143645 4 6 0 1.930945 -4.167887 -0.004039 5 6 0 3.869509 -3.334465 -1.039958 6 6 0 3.872022 -1.960480 -0.925592 7 1 0 1.999662 -0.197248 -0.004678 8 1 0 1.438422 -1.681803 -0.923064 9 1 0 1.952415 -1.484913 2.093416 10 1 0 1.974165 -3.910739 2.101907 11 1 0 2.083425 -5.241372 0.074062 12 1 0 1.548461 -3.831388 -0.960842 13 1 0 3.574817 -3.785962 -1.979938 14 1 0 4.430294 -3.974101 -0.368947 15 1 0 3.667896 -1.337634 -1.791800 16 1 0 4.452368 -1.491848 -0.136386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376882 0.000000 3 C 2.432265 1.410883 0.000000 4 C 2.888470 2.455459 1.378092 0.000000 5 C 3.018548 3.279110 2.982898 2.350692 0.000000 6 C 2.268071 2.914956 3.243237 3.080533 1.378739 7 H 1.086841 2.144755 3.416169 3.971234 3.796085 8 H 1.086846 2.125067 2.724034 2.695886 2.941961 9 H 2.130969 1.088886 2.150181 3.405602 4.112679 10 H 3.385302 2.143460 1.089367 2.122028 3.714262 11 H 3.967090 3.423538 2.134371 1.087069 2.840323 12 H 2.740386 2.802701 2.165692 1.083974 2.374964 13 H 3.589857 4.003482 3.593243 2.598530 1.083630 14 H 3.709367 3.606047 3.053076 2.533270 1.083453 15 H 2.495808 3.531572 4.032324 3.771395 2.143186 16 H 2.559567 2.971618 3.485804 3.679167 2.133402 6 7 8 9 10 6 C 0.000000 7 H 2.731813 0.000000 8 H 2.449505 1.833665 0.000000 9 H 3.609081 2.462177 3.066286 0.000000 10 H 4.070765 4.269470 3.795475 2.425938 0.000000 11 H 3.868158 5.045434 3.752442 4.266841 2.427896 12 H 2.983367 3.784813 2.152731 3.872676 3.093211 13 H 2.128935 4.388808 3.179410 4.951689 4.386242 14 H 2.162451 4.506139 3.809589 4.289426 3.484495 15 H 1.086242 2.697645 2.417376 4.249644 4.964933 16 H 1.085939 2.776527 3.120707 3.349900 4.123406 11 12 13 14 15 11 H 0.000000 12 H 1.829008 0.000000 13 H 2.925984 2.268642 0.000000 14 H 2.703706 2.945449 1.833720 0.000000 15 H 4.607729 3.376582 2.457310 3.091395 0.000000 16 H 4.440170 3.819142 3.071114 2.493221 1.838362 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371781 -1.434944 0.501994 2 6 0 -1.303152 -0.774050 -0.267144 3 6 0 -1.374346 0.634856 -0.289654 4 6 0 -0.542965 1.447976 0.449791 5 6 0 1.605061 0.738848 -0.189639 6 6 0 1.608620 -0.637877 -0.264059 7 1 0 -0.255097 -2.512730 0.424627 8 1 0 -0.089759 -1.009433 1.461493 9 1 0 -1.850486 -1.327398 -1.028658 10 1 0 -1.987219 1.094423 -1.064189 11 1 0 -0.555502 2.521686 0.280350 12 1 0 -0.114963 1.142201 1.397585 13 1 0 2.035530 1.222203 0.679451 14 1 0 1.486567 1.367411 -1.064132 15 1 0 2.115329 -1.226878 0.495049 16 1 0 1.486982 -1.120333 -1.229307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3534058 3.3767249 2.2091503 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 223.1929915015 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: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.001874 0.009117 0.011411 Ang= 1.69 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) = -234.543239536 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 -0.007210999 0.000856550 -0.000968611 2 6 0.001231298 0.001246898 0.000198130 3 6 -0.001005127 -0.003423529 -0.000582188 4 6 -0.002429880 -0.000567453 0.001945078 5 6 0.001483837 0.002773162 -0.002022016 6 6 0.004959778 -0.002983901 0.001986517 7 1 -0.000289154 0.000222455 0.000008881 8 1 0.003393021 0.001909427 -0.000787314 9 1 0.001329539 -0.000453257 0.000154386 10 1 0.000780721 -0.000171822 -0.000216643 11 1 -0.000612191 -0.000292446 -0.000673139 12 1 -0.001678002 0.000603695 0.002425488 13 1 0.000417402 -0.002233791 -0.001398257 14 1 0.000896363 0.001857608 0.000483403 15 1 -0.000262280 -0.000290402 0.000318224 16 1 -0.001004325 0.000946806 -0.000871939 ------------------------------------------------------------------- Cartesian Forces: Max 0.007210999 RMS 0.001906064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002512551 RMS 0.000921682 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04641 0.00214 0.00308 0.00902 0.01156 Eigenvalues --- 0.01333 0.01393 0.01585 0.01884 0.01923 Eigenvalues --- 0.02295 0.02484 0.02966 0.03251 0.03425 Eigenvalues --- 0.04044 0.04610 0.05071 0.05414 0.05621 Eigenvalues --- 0.06042 0.06773 0.09449 0.12373 0.12656 Eigenvalues --- 0.13240 0.15499 0.16168 0.24733 0.27963 Eigenvalues --- 0.31644 0.32685 0.33136 0.33656 0.34907 Eigenvalues --- 0.35184 0.35255 0.36301 0.36336 0.54376 Eigenvalues --- 0.56565 0.616511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D44 D5 D6 1 0.54980 0.46989 0.21478 -0.20606 -0.20485 D22 D25 A5 D42 D43 1 0.18990 0.18406 -0.16946 -0.15541 0.15258 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02641 -0.07689 0.00450 -0.04641 2 R2 -0.50108 0.54980 0.00315 0.00214 3 R3 0.00304 0.00132 -0.00194 0.00308 4 R4 0.00293 -0.02150 -0.00076 0.00902 5 R5 -0.03307 0.06135 -0.00221 0.01156 6 R6 0.00018 -0.00028 -0.00024 0.01333 7 R7 0.02327 -0.07237 0.00008 0.01393 8 R8 0.00010 0.00022 0.00013 0.01585 9 R9 -0.31240 0.46989 -0.00047 0.01884 10 R10 0.00300 0.00172 -0.00017 0.01923 11 R11 -0.00688 0.00272 -0.00062 0.02295 12 R12 0.05602 -0.10132 -0.00020 0.02484 13 R13 -0.00829 0.00221 0.00090 0.02966 14 R14 0.00151 -0.00769 0.00214 0.03251 15 R15 0.00109 -0.00090 -0.00287 0.03425 16 R16 0.00113 -0.01562 0.00007 0.04044 17 R17 -0.08958 0.13234 -0.00079 0.04610 18 A1 0.02936 -0.02369 -0.00010 0.05071 19 A2 0.04620 0.03118 0.00058 0.05414 20 A3 -0.01706 0.04456 -0.00082 0.05621 21 A4 -0.02640 -0.00795 -0.00001 0.06042 22 A5 0.07537 -0.16946 0.00023 0.06773 23 A6 -0.07001 0.01429 0.00009 0.09449 24 A7 0.05439 0.02280 0.00025 0.12373 25 A8 -0.03403 -0.00816 -0.00052 0.12656 26 A9 -0.02011 -0.01401 -0.00088 0.13240 27 A10 0.05020 0.03159 0.00039 0.15499 28 A11 -0.02415 -0.02064 0.00186 0.16168 29 A12 -0.02411 -0.00948 -0.00184 0.24733 30 A13 -0.02065 -0.01303 0.00280 0.27963 31 A14 -0.07172 0.01138 0.00106 0.31644 32 A15 -0.04095 0.02620 -0.00002 0.32685 33 A16 0.04683 0.00934 -0.00069 0.33136 34 A17 0.09352 -0.12630 0.00050 0.33656 35 A18 0.07878 0.00613 -0.00128 0.34907 36 A19 0.03415 -0.02488 0.00010 0.35184 37 A20 0.03065 -0.03842 0.00042 0.35255 38 A21 0.04012 -0.09099 0.00014 0.36301 39 A22 -0.02702 0.02530 0.00005 0.36336 40 A23 0.00050 0.03948 0.00051 0.54376 41 A24 -0.00853 -0.01516 -0.00266 0.56565 42 A25 0.07235 -0.00353 -0.00011 0.61651 43 A26 0.01709 -0.06442 0.000001000.00000 44 A27 0.00703 -0.13164 0.000001000.00000 45 A28 -0.03229 0.04424 0.000001000.00000 46 A29 0.00151 0.05163 0.000001000.00000 47 A30 -0.01178 -0.01538 0.000001000.00000 48 A31 -0.08186 0.13200 0.000001000.00000 49 A32 -0.00682 0.02680 0.000001000.00000 50 D1 0.11292 -0.00618 0.000001000.00000 51 D2 0.11127 -0.00496 0.000001000.00000 52 D3 0.09961 0.00532 0.000001000.00000 53 D4 0.09796 0.00653 0.000001000.00000 54 D5 0.21315 -0.20606 0.000001000.00000 55 D6 0.21149 -0.20485 0.000001000.00000 56 D7 -0.12404 -0.03757 0.000001000.00000 57 D8 -0.13786 -0.01639 0.000001000.00000 58 D9 -0.14893 -0.03461 0.000001000.00000 59 D10 -0.07039 -0.01725 0.000001000.00000 60 D11 -0.08422 0.00393 0.000001000.00000 61 D12 -0.09529 -0.01429 0.000001000.00000 62 D13 -0.12599 -0.04194 0.000001000.00000 63 D14 -0.13981 -0.02076 0.000001000.00000 64 D15 -0.15088 -0.03897 0.000001000.00000 65 D16 -0.02423 0.01053 0.000001000.00000 66 D17 -0.01642 0.01750 0.000001000.00000 67 D18 -0.02068 0.00865 0.000001000.00000 68 D19 -0.01288 0.01562 0.000001000.00000 69 D20 -0.10984 0.03454 0.000001000.00000 70 D21 -0.10470 0.04284 0.000001000.00000 71 D22 -0.20242 0.18990 0.000001000.00000 72 D23 -0.11777 0.02869 0.000001000.00000 73 D24 -0.11264 0.03699 0.000001000.00000 74 D25 -0.21035 0.18406 0.000001000.00000 75 D26 0.07162 -0.01628 0.000001000.00000 76 D27 0.08114 -0.02285 0.000001000.00000 77 D28 0.09203 -0.01121 0.000001000.00000 78 D29 0.14152 -0.02725 0.000001000.00000 79 D30 0.15105 -0.03382 0.000001000.00000 80 D31 0.16193 -0.02219 0.000001000.00000 81 D32 0.04502 -0.00602 0.000001000.00000 82 D33 0.05454 -0.01259 0.000001000.00000 83 D34 0.06543 -0.00096 0.000001000.00000 84 D35 0.02088 -0.09831 0.000001000.00000 85 D36 -0.09976 0.04322 0.000001000.00000 86 D37 0.01525 0.03772 0.000001000.00000 87 D38 -0.03881 0.09993 0.000001000.00000 88 D39 0.07368 -0.10370 0.000001000.00000 89 D40 0.06251 -0.01399 0.000001000.00000 90 D41 0.00845 0.04822 0.000001000.00000 91 D42 0.12094 -0.15541 0.000001000.00000 92 D43 -0.05912 0.15258 0.000001000.00000 93 D44 -0.11318 0.21478 0.000001000.00000 94 D45 -0.00068 0.01115 0.000001000.00000 95 D46 -0.05970 0.03121 0.000001000.00000 96 D47 0.05177 -0.13428 0.000001000.00000 97 D48 0.09110 -0.06594 0.000001000.00000 RFO step: Lambda0=4.319572857D-04 Lambda=-3.31127283D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.03960398 RMS(Int)= 0.00217780 Iteration 2 RMS(Cart)= 0.00207245 RMS(Int)= 0.00096384 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00096383 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60193 0.00178 0.00000 0.01330 0.01369 2.61562 R2 4.28603 0.00232 0.00000 0.04649 0.04674 4.33277 R3 2.05383 0.00020 0.00000 0.00267 0.00267 2.05650 R4 2.05384 -0.00151 0.00000 -0.00354 -0.00354 2.05031 R5 2.66618 0.00243 0.00000 0.00456 0.00484 2.67102 R6 2.05770 0.00008 0.00000 0.00067 0.00067 2.05837 R7 2.60422 -0.00205 0.00000 -0.00242 -0.00251 2.60170 R8 2.05860 -0.00002 0.00000 -0.00078 -0.00078 2.05783 R9 4.44216 0.00251 0.00000 -0.06578 -0.06723 4.37494 R10 2.05426 0.00015 0.00000 -0.00109 -0.00109 2.05318 R11 2.04841 -0.00106 0.00000 0.00321 0.00383 2.05224 R12 2.60544 -0.00091 0.00000 0.00641 0.00614 2.61158 R13 2.04776 0.00181 0.00000 -0.00567 -0.00548 2.04229 R14 2.04743 -0.00033 0.00000 0.00075 0.00075 2.04818 R15 2.05270 -0.00037 0.00000 0.00115 0.00115 2.05385 R16 2.05213 -0.00076 0.00000 -0.00270 -0.00270 2.04942 R17 4.28711 0.00226 0.00000 0.17554 0.17615 4.46327 A1 1.80625 -0.00198 0.00000 -0.04673 -0.04520 1.76104 A2 2.10465 0.00028 0.00000 -0.02225 -0.02241 2.08223 A3 2.07232 0.00154 0.00000 0.08223 0.08061 2.15293 A4 1.80361 0.00072 0.00000 0.02617 0.02519 1.82880 A5 1.50477 -0.00087 0.00000 -0.03128 -0.02889 1.47588 A6 2.00781 -0.00080 0.00000 -0.03263 -0.03289 1.97491 A7 2.12042 0.00112 0.00000 0.01869 0.01755 2.13797 A8 2.07917 -0.00029 0.00000 -0.00975 -0.00918 2.06999 A9 2.06116 -0.00081 0.00000 -0.00833 -0.00773 2.05343 A10 2.15340 -0.00015 0.00000 -0.03391 -0.03567 2.11774 A11 2.04993 0.00037 0.00000 0.01429 0.01506 2.06499 A12 2.06234 -0.00027 0.00000 0.01561 0.01631 2.07865 A13 1.80012 -0.00079 0.00000 0.00034 0.00239 1.80251 A14 2.08540 0.00025 0.00000 0.02280 0.02253 2.10793 A15 2.14233 -0.00020 0.00000 -0.05642 -0.05898 2.08335 A16 1.84014 0.00026 0.00000 -0.01785 -0.01878 1.82136 A17 1.36121 0.00045 0.00000 0.08088 0.08183 1.44304 A18 2.00365 -0.00001 0.00000 0.00958 0.00960 2.01325 A19 1.89470 0.00064 0.00000 0.01765 0.01622 1.91092 A20 1.58107 -0.00092 0.00000 0.01276 0.01143 1.59250 A21 1.51537 0.00015 0.00000 0.06471 0.06742 1.58280 A22 2.08021 0.00102 0.00000 0.03505 0.03523 2.11544 A23 2.13651 -0.00125 0.00000 -0.05603 -0.05835 2.07816 A24 2.01751 0.00026 0.00000 -0.01150 -0.01409 2.00342 A25 1.90756 0.00015 0.00000 -0.02699 -0.02771 1.87985 A26 1.55151 -0.00106 0.00000 -0.00634 -0.00645 1.54507 A27 1.61709 0.00035 0.00000 0.05358 0.05394 1.67103 A28 2.10010 0.00019 0.00000 -0.00797 -0.00784 2.09226 A29 2.08440 0.00039 0.00000 0.00973 0.00963 2.09403 A30 2.01808 -0.00039 0.00000 -0.01035 -0.01054 2.00754 A31 1.65846 -0.00010 0.00000 -0.11217 -0.11134 1.54713 A32 1.43194 0.00014 0.00000 -0.02706 -0.02800 1.40394 D1 -1.01978 -0.00038 0.00000 -0.02744 -0.02646 -1.04625 D2 1.89145 -0.00042 0.00000 -0.02554 -0.02435 1.86710 D3 -3.02118 0.00005 0.00000 -0.01345 -0.01399 -3.03517 D4 -0.10995 0.00001 0.00000 -0.01155 -0.01187 -0.12182 D5 0.60519 -0.00210 0.00000 -0.06816 -0.06943 0.53576 D6 -2.76677 -0.00213 0.00000 -0.06627 -0.06731 -2.83408 D7 0.95787 0.00030 0.00000 0.05195 0.05136 1.00923 D8 3.08529 0.00011 0.00000 0.03556 0.03559 3.12089 D9 -1.18020 -0.00033 0.00000 0.02497 0.02510 -1.15510 D10 -3.11765 0.00002 0.00000 0.01710 0.01650 -3.10115 D11 -0.99022 -0.00017 0.00000 0.00071 0.00074 -0.98949 D12 1.02747 -0.00060 0.00000 -0.00988 -0.00976 1.01771 D13 -1.11314 -0.00097 0.00000 -0.02271 -0.02375 -1.13689 D14 1.01428 -0.00116 0.00000 -0.03910 -0.03951 0.97477 D15 3.03197 -0.00160 0.00000 -0.04968 -0.05001 2.98196 D16 -0.01022 0.00004 0.00000 0.00233 0.00251 -0.00771 D17 2.92737 -0.00020 0.00000 -0.01862 -0.01839 2.90898 D18 -2.92375 0.00002 0.00000 0.00069 0.00064 -2.92311 D19 0.01385 -0.00023 0.00000 -0.02026 -0.02027 -0.00642 D20 0.95742 0.00020 0.00000 0.03008 0.02975 0.98717 D21 2.99039 0.00007 0.00000 0.02003 0.01987 3.01026 D22 -0.50930 0.00018 0.00000 -0.05779 -0.05689 -0.56618 D23 -1.97882 0.00038 0.00000 0.05137 0.05102 -1.92780 D24 0.05415 0.00025 0.00000 0.04132 0.04114 0.09529 D25 2.83765 0.00036 0.00000 -0.03651 -0.03562 2.80203 D26 -0.72838 0.00023 0.00000 0.00285 0.00291 -0.72547 D27 -2.84357 -0.00064 0.00000 -0.04378 -0.04397 -2.88753 D28 1.42198 -0.00095 0.00000 -0.03055 -0.03018 1.39180 D29 -2.92871 0.00022 0.00000 -0.01474 -0.01489 -2.94360 D30 1.23929 -0.00065 0.00000 -0.06137 -0.06177 1.17752 D31 -0.77835 -0.00096 0.00000 -0.04814 -0.04798 -0.82633 D32 1.38721 0.00017 0.00000 -0.04380 -0.04384 1.34336 D33 -0.72798 -0.00070 0.00000 -0.09042 -0.09072 -0.81870 D34 -2.74562 -0.00101 0.00000 -0.07719 -0.07693 -2.82255 D35 2.03547 -0.00025 0.00000 0.07359 0.07066 2.10613 D36 -1.44889 -0.00010 0.00000 0.00240 0.00134 -1.44755 D37 -0.11431 -0.00118 0.00000 -0.04618 -0.04625 -0.16056 D38 -1.86724 -0.00006 0.00000 -0.01678 -0.01699 -1.88423 D39 1.71308 -0.00045 0.00000 0.00787 0.00757 1.72065 D40 1.65779 -0.00144 0.00000 -0.00317 -0.00387 1.65392 D41 -0.09514 -0.00031 0.00000 0.02623 0.02539 -0.06975 D42 -2.79801 -0.00071 0.00000 0.05088 0.04995 -2.74805 D43 -1.82956 -0.00128 0.00000 -0.11576 -0.11469 -1.94424 D44 2.70070 -0.00015 0.00000 -0.08636 -0.08543 2.61527 D45 -0.00217 -0.00054 0.00000 -0.06171 -0.06087 -0.06303 D46 -1.63076 -0.00049 0.00000 -0.00909 -0.01062 -1.64139 D47 1.83364 -0.00034 0.00000 0.10553 0.10491 1.93855 D48 -0.75252 -0.00084 0.00000 -0.05308 -0.05129 -0.80381 Item Value Threshold Converged? Maximum Force 0.002513 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.171349 0.001800 NO RMS Displacement 0.039682 0.001200 NO Predicted change in Energy=-1.571776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863499 -1.288502 -0.050448 2 6 0 1.817223 -2.011033 1.129220 3 6 0 1.855545 -3.423696 1.156468 4 6 0 1.932828 -4.160404 -0.004032 5 6 0 3.842995 -3.343841 -1.025920 6 6 0 3.883110 -1.968515 -0.896442 7 1 0 1.931481 -0.203204 -0.007990 8 1 0 1.463367 -1.654456 -0.990204 9 1 0 1.965961 -1.483039 2.070255 10 1 0 2.037014 -3.917180 2.110075 11 1 0 2.083833 -5.235840 0.029201 12 1 0 1.457787 -3.785211 -0.905674 13 1 0 3.570214 -3.810436 -1.961795 14 1 0 4.464740 -3.952028 -0.379175 15 1 0 3.701001 -1.337636 -1.762508 16 1 0 4.485534 -1.514929 -0.117018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384127 0.000000 3 C 2.452705 1.413445 0.000000 4 C 2.873113 2.432574 1.376761 0.000000 5 C 3.015687 3.244188 2.952821 2.315117 0.000000 6 C 2.292805 2.893614 3.231565 3.066655 1.381990 7 H 1.088254 2.138819 3.425390 3.957203 3.814928 8 H 1.084975 2.178146 2.809308 2.733625 2.918549 9 H 2.132070 1.089242 2.147870 3.387040 4.070889 10 H 3.407039 2.154944 1.088956 2.130601 3.663980 11 H 3.954284 3.417674 2.146325 1.086494 2.790625 12 H 2.670125 2.723544 2.131041 1.085999 2.428680 13 H 3.595313 3.983114 3.579556 2.576111 1.080733 14 H 3.737497 3.612763 3.073310 2.568020 1.083852 15 H 2.511967 3.516273 4.034573 3.766523 2.141865 16 H 2.632635 2.986487 3.490272 3.677989 2.140999 6 7 8 9 10 6 C 0.000000 7 H 2.777504 0.000000 8 H 2.441840 1.813839 0.000000 9 H 3.565451 2.440956 3.106186 0.000000 10 H 4.030448 4.276793 3.880815 2.435503 0.000000 11 H 3.843127 5.035079 3.774980 4.273559 2.463959 12 H 3.030290 3.723036 2.132438 3.796628 3.073706 13 H 2.150710 4.417570 3.167182 4.924208 4.352267 14 H 2.130770 4.539698 3.828894 4.282465 3.477274 15 H 1.086850 2.737969 2.388271 4.209700 4.941640 16 H 1.084508 2.873272 3.148875 3.336679 4.089744 11 12 13 14 15 11 H 0.000000 12 H 1.835824 0.000000 13 H 2.864467 2.361858 0.000000 14 H 2.735628 3.057253 1.823434 0.000000 15 H 4.584916 3.428819 2.484263 3.054824 0.000000 16 H 4.431108 3.865670 3.083888 2.451246 1.831546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389052 -1.436728 0.523265 2 6 0 -1.290625 -0.758829 -0.278874 3 6 0 -1.362817 0.652296 -0.315497 4 6 0 -0.535608 1.431974 0.461226 5 6 0 1.584568 0.739037 -0.158819 6 6 0 1.600396 -0.636756 -0.288580 7 1 0 -0.308863 -2.518658 0.437851 8 1 0 -0.034757 -1.056544 1.475686 9 1 0 -1.815178 -1.312212 -1.056729 10 1 0 -1.931000 1.119757 -1.118288 11 1 0 -0.512790 2.511316 0.338879 12 1 0 -0.219136 1.067500 1.434055 13 1 0 2.020880 1.225325 0.702075 14 1 0 1.537891 1.351698 -1.051681 15 1 0 2.114517 -1.244485 0.451411 16 1 0 1.507259 -1.089652 -1.269584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3354462 3.3966089 2.2351019 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 223.3122696646 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= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004793 0.003386 0.001889 Ang= -0.71 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) = -234.543083742 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 0.000827448 0.003616498 0.004969737 2 6 -0.001978004 -0.001060111 -0.003215405 3 6 0.001194457 0.002406661 -0.000319166 4 6 -0.003477071 0.000024886 -0.002045545 5 6 0.006797566 0.002352012 0.004670653 6 6 0.000382498 -0.001959327 -0.006435147 7 1 0.000697843 -0.000133902 0.000599066 8 1 -0.000144659 -0.003004810 0.002429969 9 1 -0.000151443 0.000579566 -0.000673219 10 1 0.000709098 0.000606156 0.000158510 11 1 -0.000332752 -0.000258119 -0.000183603 12 1 0.001718478 -0.002107518 0.000121875 13 1 -0.001576639 -0.000174981 -0.003756669 14 1 -0.001846759 -0.001569447 0.001618794 15 1 -0.001276255 0.000419941 0.000852237 16 1 -0.001543808 0.000262495 0.001207914 ------------------------------------------------------------------- Cartesian Forces: Max 0.006797566 RMS 0.002296262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004716361 RMS 0.001077440 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04592 0.00224 0.00674 0.00924 0.01296 Eigenvalues --- 0.01329 0.01412 0.01591 0.01891 0.01992 Eigenvalues --- 0.02318 0.02478 0.02959 0.03329 0.03951 Eigenvalues --- 0.04110 0.04932 0.05054 0.05403 0.05801 Eigenvalues --- 0.06001 0.06759 0.09362 0.12350 0.12626 Eigenvalues --- 0.13192 0.15420 0.16122 0.24522 0.27924 Eigenvalues --- 0.31509 0.32688 0.33138 0.33634 0.34908 Eigenvalues --- 0.35184 0.35255 0.36300 0.36336 0.54401 Eigenvalues --- 0.56996 0.616281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D6 D44 1 0.55576 0.47186 -0.21694 -0.21542 0.20547 D22 D25 A5 D42 R17 1 0.18489 0.17935 -0.16460 -0.14935 0.14409 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02478 -0.07463 0.00278 -0.04592 2 R2 -0.50343 0.55576 -0.00022 0.00224 3 R3 0.00280 0.00182 -0.00086 0.00674 4 R4 0.00318 -0.02170 0.00040 0.00924 5 R5 -0.03390 0.06281 -0.00032 0.01296 6 R6 0.00012 -0.00006 -0.00012 0.01329 7 R7 0.02306 -0.07431 -0.00048 0.01412 8 R8 0.00016 0.00012 0.00040 0.01591 9 R9 -0.30719 0.47186 0.00001 0.01891 10 R10 0.00306 0.00149 0.00120 0.01992 11 R11 -0.00675 0.00235 0.00065 0.02318 12 R12 0.05559 -0.10080 0.00010 0.02478 13 R13 -0.00918 0.00030 0.00039 0.02959 14 R14 0.00142 -0.00807 -0.00101 0.03329 15 R15 0.00098 -0.00063 0.00148 0.03951 16 R16 0.00132 -0.01606 -0.00266 0.04110 17 R17 -0.10340 0.14409 -0.00329 0.04932 18 A1 0.03313 -0.02658 0.00245 0.05054 19 A2 0.04992 0.02413 -0.00081 0.05403 20 A3 -0.01948 0.04870 0.00351 0.05801 21 A4 -0.02948 -0.00526 0.00004 0.06001 22 A5 0.07449 -0.16460 0.00091 0.06759 23 A6 -0.06728 0.00600 0.00010 0.09362 24 A7 0.05532 0.02536 -0.00055 0.12350 25 A8 -0.03454 -0.00869 -0.00053 0.12626 26 A9 -0.02052 -0.01594 -0.00164 0.13192 27 A10 0.05488 0.02650 -0.00129 0.15420 28 A11 -0.02711 -0.01782 -0.00029 0.16122 29 A12 -0.02522 -0.00713 -0.00397 0.24522 30 A13 -0.01988 -0.01348 -0.00053 0.27924 31 A14 -0.07670 0.01611 0.00139 0.31509 32 A15 -0.04138 0.02580 -0.00107 0.32688 33 A16 0.05000 0.00701 -0.00085 0.33138 34 A17 0.08832 -0.12440 0.00131 0.33634 35 A18 0.07677 0.01042 -0.00101 0.34908 36 A19 0.03520 -0.02240 0.00035 0.35184 37 A20 0.02831 -0.03699 -0.00012 0.35255 38 A21 0.03538 -0.08991 0.00012 0.36300 39 A22 -0.03340 0.03327 0.00015 0.36336 40 A23 0.00157 0.03796 -0.00179 0.54401 41 A24 -0.01164 -0.00881 -0.00540 0.56996 42 A25 0.07506 -0.00696 -0.00062 0.61628 43 A26 0.01655 -0.06591 0.000001000.00000 44 A27 0.00223 -0.12383 0.000001000.00000 45 A28 -0.03095 0.04169 0.000001000.00000 46 A29 -0.00130 0.05516 0.000001000.00000 47 A30 -0.01165 -0.01311 0.000001000.00000 48 A31 -0.07148 0.12174 0.000001000.00000 49 A32 -0.00543 0.02693 0.000001000.00000 50 D1 0.10969 -0.00933 0.000001000.00000 51 D2 0.10796 -0.00781 0.000001000.00000 52 D3 0.09996 0.00467 0.000001000.00000 53 D4 0.09822 0.00619 0.000001000.00000 54 D5 0.21810 -0.21694 0.000001000.00000 55 D6 0.21636 -0.21542 0.000001000.00000 56 D7 -0.12715 -0.02654 0.000001000.00000 57 D8 -0.14198 -0.00691 0.000001000.00000 58 D9 -0.15201 -0.02890 0.000001000.00000 59 D10 -0.06876 -0.01386 0.000001000.00000 60 D11 -0.08358 0.00576 0.000001000.00000 61 D12 -0.09361 -0.01623 0.000001000.00000 62 D13 -0.12019 -0.04821 0.000001000.00000 63 D14 -0.13502 -0.02859 0.000001000.00000 64 D15 -0.14504 -0.05058 0.000001000.00000 65 D16 -0.02494 0.00931 0.000001000.00000 66 D17 -0.01556 0.01610 0.000001000.00000 67 D18 -0.02136 0.00697 0.000001000.00000 68 D19 -0.01198 0.01376 0.000001000.00000 69 D20 -0.11261 0.03771 0.000001000.00000 70 D21 -0.10596 0.04515 0.000001000.00000 71 D22 -0.19543 0.18489 0.000001000.00000 72 D23 -0.12194 0.03216 0.000001000.00000 73 D24 -0.11529 0.03961 0.000001000.00000 74 D25 -0.20476 0.17935 0.000001000.00000 75 D26 0.06872 -0.01007 0.000001000.00000 76 D27 0.08346 -0.02422 0.000001000.00000 77 D28 0.09340 -0.01190 0.000001000.00000 78 D29 0.14179 -0.02517 0.000001000.00000 79 D30 0.15653 -0.03933 0.000001000.00000 80 D31 0.16648 -0.02701 0.000001000.00000 81 D32 0.04410 -0.00804 0.000001000.00000 82 D33 0.05884 -0.02219 0.000001000.00000 83 D34 0.06879 -0.00987 0.000001000.00000 84 D35 0.01392 -0.08896 0.000001000.00000 85 D36 -0.10614 0.04458 0.000001000.00000 86 D37 0.01663 0.02976 0.000001000.00000 87 D38 -0.03822 0.09769 0.000001000.00000 88 D39 0.07194 -0.10327 0.000001000.00000 89 D40 0.06067 -0.01632 0.000001000.00000 90 D41 0.00581 0.05162 0.000001000.00000 91 D42 0.11598 -0.14935 0.000001000.00000 92 D43 -0.05076 0.13753 0.000001000.00000 93 D44 -0.10562 0.20547 0.000001000.00000 94 D45 0.00455 0.00450 0.000001000.00000 95 D46 -0.05993 0.03108 0.000001000.00000 96 D47 0.04348 -0.12755 0.000001000.00000 97 D48 0.09208 -0.07651 0.000001000.00000 RFO step: Lambda0=1.676757925D-04 Lambda=-1.23603313D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02487209 RMS(Int)= 0.00063570 Iteration 2 RMS(Cart)= 0.00057241 RMS(Int)= 0.00024502 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00024502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61562 -0.00472 0.00000 -0.00239 -0.00220 2.61342 R2 4.33277 0.00102 0.00000 -0.06340 -0.06349 4.26928 R3 2.05650 -0.00007 0.00000 -0.00140 -0.00140 2.05511 R4 2.05031 -0.00103 0.00000 0.00096 0.00096 2.05127 R5 2.67102 -0.00093 0.00000 -0.00651 -0.00635 2.66468 R6 2.05837 -0.00032 0.00000 -0.00051 -0.00051 2.05785 R7 2.60170 0.00212 0.00000 0.00940 0.00940 2.61110 R8 2.05783 -0.00002 0.00000 0.00041 0.00041 2.05824 R9 4.37494 0.00038 0.00000 -0.01074 -0.01078 4.36416 R10 2.05318 0.00020 0.00000 0.00087 0.00087 2.05404 R11 2.05224 -0.00136 0.00000 -0.00637 -0.00643 2.04581 R12 2.61158 -0.00057 0.00000 0.00444 0.00429 2.61587 R13 2.04229 0.00365 0.00000 0.00884 0.00891 2.05120 R14 2.04818 0.00079 0.00000 -0.00036 -0.00036 2.04782 R15 2.05385 -0.00022 0.00000 -0.00088 -0.00088 2.05297 R16 2.04942 0.00012 0.00000 0.00288 0.00288 2.05230 R17 4.46327 0.00026 0.00000 -0.04747 -0.04747 4.41580 A1 1.76104 0.00034 0.00000 0.02105 0.02105 1.78210 A2 2.08223 0.00067 0.00000 0.01033 0.01013 2.09237 A3 2.15293 -0.00228 0.00000 -0.04892 -0.04962 2.10331 A4 1.82880 -0.00010 0.00000 -0.00749 -0.00747 1.82133 A5 1.47588 -0.00026 0.00000 0.02627 0.02732 1.50319 A6 1.97491 0.00151 0.00000 0.02014 0.01981 1.99472 A7 2.13797 -0.00014 0.00000 -0.00569 -0.00600 2.13197 A8 2.06999 -0.00073 0.00000 0.00096 0.00110 2.07108 A9 2.05343 0.00082 0.00000 0.00370 0.00385 2.05728 A10 2.11774 0.00156 0.00000 0.02120 0.02071 2.13844 A11 2.06499 -0.00126 0.00000 -0.01126 -0.01100 2.05399 A12 2.07865 -0.00029 0.00000 -0.01054 -0.01029 2.06836 A13 1.80251 -0.00128 0.00000 -0.00908 -0.00897 1.79354 A14 2.10793 0.00031 0.00000 -0.01353 -0.01328 2.09465 A15 2.08335 0.00065 0.00000 0.02636 0.02612 2.10947 A16 1.82136 0.00029 0.00000 0.01439 0.01424 1.83560 A17 1.44304 0.00031 0.00000 -0.00330 -0.00316 1.43988 A18 2.01325 -0.00065 0.00000 -0.01215 -0.01212 2.00113 A19 1.91092 -0.00086 0.00000 -0.00468 -0.00529 1.90563 A20 1.59250 -0.00031 0.00000 -0.00669 -0.00686 1.58564 A21 1.58280 -0.00005 0.00000 -0.00518 -0.00478 1.57802 A22 2.11544 -0.00040 0.00000 -0.02300 -0.02283 2.09261 A23 2.07816 0.00089 0.00000 0.01842 0.01825 2.09641 A24 2.00342 0.00007 0.00000 0.01290 0.01281 2.01623 A25 1.87985 0.00139 0.00000 0.02343 0.02277 1.90262 A26 1.54507 0.00004 0.00000 0.01004 0.01022 1.55528 A27 1.67103 -0.00273 0.00000 -0.02776 -0.02757 1.64346 A28 2.09226 0.00047 0.00000 0.00550 0.00532 2.09758 A29 2.09403 0.00010 0.00000 -0.01018 -0.01000 2.08402 A30 2.00754 -0.00003 0.00000 0.00220 0.00223 2.00977 A31 1.54713 0.00090 0.00000 0.01459 0.01450 1.56163 A32 1.40394 -0.00039 0.00000 0.01125 0.01131 1.41525 D1 -1.04625 0.00075 0.00000 0.01873 0.01915 -1.02710 D2 1.86710 0.00061 0.00000 0.01392 0.01435 1.88145 D3 -3.03517 0.00032 0.00000 0.00850 0.00855 -3.02662 D4 -0.12182 0.00018 0.00000 0.00369 0.00375 -0.11807 D5 0.53576 0.00020 0.00000 0.05473 0.05417 0.58993 D6 -2.83408 0.00006 0.00000 0.04992 0.04937 -2.78471 D7 1.00923 -0.00150 0.00000 -0.05460 -0.05473 0.95449 D8 3.12089 -0.00077 0.00000 -0.04138 -0.04115 3.07974 D9 -1.15510 -0.00084 0.00000 -0.03869 -0.03852 -1.19362 D10 -3.10115 -0.00065 0.00000 -0.03667 -0.03692 -3.13807 D11 -0.98949 0.00009 0.00000 -0.02345 -0.02334 -1.01282 D12 1.01771 0.00001 0.00000 -0.02075 -0.02071 0.99700 D13 -1.13689 0.00086 0.00000 -0.00942 -0.00985 -1.14675 D14 0.97477 0.00159 0.00000 0.00380 0.00374 0.97850 D15 2.98196 0.00151 0.00000 0.00649 0.00636 2.98833 D16 -0.00771 0.00001 0.00000 0.00288 0.00282 -0.00489 D17 2.90898 -0.00001 0.00000 -0.00165 -0.00164 2.90734 D18 -2.92311 0.00033 0.00000 0.00797 0.00792 -2.91519 D19 -0.00642 0.00032 0.00000 0.00344 0.00345 -0.00297 D20 0.98717 0.00045 0.00000 -0.01377 -0.01379 0.97338 D21 3.01026 0.00000 0.00000 -0.00975 -0.00964 3.00062 D22 -0.56618 0.00065 0.00000 -0.01080 -0.01066 -0.57684 D23 -1.92780 0.00059 0.00000 -0.00916 -0.00924 -1.93704 D24 0.09529 0.00013 0.00000 -0.00515 -0.00509 0.09019 D25 2.80203 0.00079 0.00000 -0.00620 -0.00611 2.79592 D26 -0.72547 -0.00056 0.00000 -0.02692 -0.02653 -0.75200 D27 -2.88753 0.00025 0.00000 0.00240 0.00261 -2.88492 D28 1.39180 0.00019 0.00000 -0.01019 -0.00996 1.38185 D29 -2.94360 -0.00041 0.00000 -0.01397 -0.01377 -2.95737 D30 1.17752 0.00040 0.00000 0.01536 0.01537 1.19290 D31 -0.82633 0.00033 0.00000 0.00276 0.00281 -0.82352 D32 1.34336 0.00020 0.00000 -0.00033 -0.00015 1.34322 D33 -0.81870 0.00100 0.00000 0.02900 0.02899 -0.78970 D34 -2.82255 0.00094 0.00000 0.01640 0.01643 -2.80612 D35 2.10613 -0.00103 0.00000 -0.01714 -0.01730 2.08882 D36 -1.44755 -0.00020 0.00000 -0.01913 -0.01920 -1.46675 D37 -0.16056 0.00241 0.00000 0.05189 0.05216 -0.10840 D38 -1.88423 0.00129 0.00000 0.02256 0.02261 -1.86163 D39 1.72065 -0.00002 0.00000 0.02804 0.02798 1.74863 D40 1.65392 0.00119 0.00000 0.02816 0.02842 1.68234 D41 -0.06975 0.00007 0.00000 -0.00117 -0.00113 -0.07089 D42 -2.74805 -0.00123 0.00000 0.00431 0.00424 -2.74382 D43 -1.94424 0.00261 0.00000 0.05245 0.05280 -1.89144 D44 2.61527 0.00149 0.00000 0.02312 0.02325 2.63852 D45 -0.06303 0.00018 0.00000 0.02860 0.02862 -0.03441 D46 -1.64139 0.00081 0.00000 0.00895 0.00902 -1.63236 D47 1.93855 -0.00076 0.00000 -0.01624 -0.01617 1.92238 D48 -0.80381 0.00085 0.00000 0.02227 0.02238 -0.78142 Item Value Threshold Converged? Maximum Force 0.004716 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.095587 0.001800 NO RMS Displacement 0.024737 0.001200 NO Predicted change in Energy=-5.585713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.894133 -1.276178 -0.038423 2 6 0 1.824416 -2.007881 1.133041 3 6 0 1.846845 -3.417774 1.139643 4 6 0 1.933999 -4.164806 -0.019467 5 6 0 3.851337 -3.344866 -1.011892 6 6 0 3.861312 -1.964356 -0.910567 7 1 0 1.982064 -0.193041 0.003673 8 1 0 1.442222 -1.652338 -0.950869 9 1 0 1.971264 -1.491922 2.080710 10 1 0 2.012960 -3.916773 2.093426 11 1 0 2.080345 -5.240402 0.036606 12 1 0 1.479972 -3.818122 -0.939078 13 1 0 3.585420 -3.816406 -1.952705 14 1 0 4.461527 -3.943363 -0.345716 15 1 0 3.668293 -1.351023 -1.786238 16 1 0 4.460021 -1.490697 -0.138131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382960 0.000000 3 C 2.444690 1.410087 0.000000 4 C 2.888966 2.447981 1.381734 0.000000 5 C 3.009612 3.239857 2.941497 2.309415 0.000000 6 C 2.259208 2.885684 3.220848 3.057871 1.384259 7 H 1.087515 2.143355 3.421639 3.972124 3.802572 8 H 1.085485 2.148294 2.765994 2.724308 2.944862 9 H 2.131483 1.088970 2.147090 3.399477 4.065989 10 H 3.395827 2.145170 1.089172 2.128866 3.653725 11 H 3.969305 3.422990 2.143172 1.086954 2.798003 12 H 2.728405 2.772958 2.148478 1.082597 2.419224 13 H 3.602456 3.986694 3.569897 2.566317 1.085446 14 H 3.714811 3.589870 3.052719 2.558099 1.083661 15 H 2.491607 3.514760 4.018695 3.747884 2.146748 16 H 2.576769 2.971492 3.489272 3.680452 2.138199 6 7 8 9 10 6 C 0.000000 7 H 2.739519 0.000000 8 H 2.439463 1.825411 0.000000 9 H 3.569764 2.449754 3.081573 0.000000 10 H 4.031415 4.270152 3.836814 2.425243 0.000000 11 H 3.847266 5.048425 3.775780 4.270991 2.446844 12 H 3.017953 3.779165 2.166145 3.843397 3.080567 13 H 2.142955 4.418930 3.206269 4.927187 4.342105 14 H 2.143777 4.509403 3.838125 4.254235 3.456240 15 H 1.086386 2.718101 2.396670 4.225287 4.937104 16 H 1.086031 2.800766 3.129501 3.334241 4.105337 11 12 13 14 15 11 H 0.000000 12 H 1.826277 0.000000 13 H 2.872346 2.336739 0.000000 14 H 2.738340 3.042602 1.834692 0.000000 15 H 4.579477 3.404850 2.472386 3.069943 0.000000 16 H 4.444511 3.865115 3.076773 2.461435 1.833739 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373804 -1.442150 0.507263 2 6 0 -1.290444 -0.764268 -0.275568 3 6 0 -1.361534 0.643836 -0.298691 4 6 0 -0.527585 1.442339 0.460328 5 6 0 1.576155 0.742831 -0.186482 6 6 0 1.592501 -0.639226 -0.262788 7 1 0 -0.277943 -2.521700 0.417428 8 1 0 -0.073436 -1.045977 1.472201 9 1 0 -1.823403 -1.313727 -1.050103 10 1 0 -1.944417 1.108114 -1.093040 11 1 0 -0.526254 2.519582 0.315369 12 1 0 -0.181466 1.117121 1.433185 13 1 0 2.022589 1.242883 0.667238 14 1 0 1.504270 1.336461 -1.090227 15 1 0 2.108034 -1.222041 0.495359 16 1 0 1.500296 -1.120897 -1.231784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3276827 3.4318821 2.2373513 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 223.5387375522 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= 2.30D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002884 -0.001797 -0.000940 Ang= 0.40 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) = -234.543608910 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 -0.001300725 0.000021367 0.000664253 2 6 -0.000770346 -0.001257157 -0.000354946 3 6 0.000563800 0.000653072 -0.000045512 4 6 -0.000797512 0.000887731 0.000894278 5 6 0.001073091 0.000912868 -0.000241695 6 6 0.001065612 -0.000338683 -0.000529292 7 1 0.000208512 -0.000030590 0.000057040 8 1 0.001340699 -0.000170474 0.000249048 9 1 0.000495897 -0.000129565 0.000014204 10 1 0.000441315 0.000073262 0.000017862 11 1 -0.000057055 -0.000175174 -0.000125807 12 1 -0.000288327 0.000488766 -0.000608029 13 1 0.000444424 -0.000615238 -0.000409846 14 1 -0.000737280 -0.000548570 0.000604360 15 1 -0.000354515 -0.000192208 0.000181164 16 1 -0.001327589 0.000420593 -0.000367082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340699 RMS 0.000618159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001471339 RMS 0.000354590 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04065 -0.00281 0.00723 0.00986 0.01268 Eigenvalues --- 0.01325 0.01413 0.01645 0.01882 0.02061 Eigenvalues --- 0.02312 0.02483 0.03031 0.03574 0.03895 Eigenvalues --- 0.04086 0.04784 0.05066 0.05464 0.05728 Eigenvalues --- 0.06102 0.06763 0.09363 0.12346 0.12628 Eigenvalues --- 0.13180 0.15430 0.16144 0.24547 0.28005 Eigenvalues --- 0.31525 0.32699 0.33135 0.33667 0.34906 Eigenvalues --- 0.35184 0.35256 0.36300 0.36336 0.54420 Eigenvalues --- 0.57002 0.616541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D44 D5 D6 1 0.55999 0.49619 0.20670 -0.18880 -0.18353 D25 D22 A5 D43 R17 1 0.17413 0.17082 -0.15247 0.14346 0.13675 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02577 -0.07346 0.00109 -0.04065 2 R2 -0.49657 0.55999 -0.00095 -0.00281 3 R3 0.00296 0.00171 -0.00002 0.00723 4 R4 0.00317 -0.01777 0.00019 0.00986 5 R5 -0.03346 0.07865 0.00025 0.01268 6 R6 0.00017 -0.00010 -0.00013 0.01325 7 R7 0.02254 -0.07200 -0.00005 0.01413 8 R8 0.00013 0.00006 -0.00041 0.01645 9 R9 -0.30516 0.49619 -0.00019 0.01882 10 R10 0.00305 0.00075 -0.00011 0.02061 11 R11 -0.00620 -0.00541 0.00013 0.02312 12 R12 0.05598 -0.10467 -0.00013 0.02483 13 R13 -0.00945 0.00020 -0.00041 0.03031 14 R14 0.00152 -0.01039 0.00055 0.03574 15 R15 0.00110 -0.00006 0.00122 0.03895 16 R16 0.00116 -0.00934 0.00124 0.04086 17 R17 -0.09860 0.13675 -0.00050 0.04784 18 A1 0.03179 -0.02382 0.00017 0.05066 19 A2 0.04588 0.02630 -0.00064 0.05464 20 A3 -0.01755 0.04036 0.00027 0.05728 21 A4 -0.02748 -0.00115 0.00086 0.06102 22 A5 0.07436 -0.15247 0.00001 0.06763 23 A6 -0.06850 0.01154 -0.00006 0.09363 24 A7 0.05487 0.03402 -0.00013 0.12346 25 A8 -0.03399 -0.01113 0.00023 0.12628 26 A9 -0.02035 -0.02124 -0.00060 0.13180 27 A10 0.05181 0.03914 0.00003 0.15430 28 A11 -0.02499 -0.02689 0.00012 0.16144 29 A12 -0.02394 -0.01216 0.00001 0.24547 30 A13 -0.01816 -0.01926 -0.00123 0.28005 31 A14 -0.07384 0.01445 0.00070 0.31525 32 A15 -0.04298 0.02678 -0.00093 0.32699 33 A16 0.04766 0.02358 -0.00040 0.33135 34 A17 0.08893 -0.12640 -0.00062 0.33667 35 A18 0.07503 0.00786 -0.00066 0.34906 36 A19 0.03526 -0.01417 0.00006 0.35184 37 A20 0.02930 -0.04914 -0.00004 0.35256 38 A21 0.03683 -0.07824 0.00019 0.36300 39 A22 -0.03009 0.03079 0.00001 0.36336 40 A23 -0.00064 0.02366 -0.00036 0.54420 41 A24 -0.01187 0.00307 0.00001 0.57002 42 A25 0.07311 -0.00192 -0.00053 0.61654 43 A26 0.01794 -0.06913 0.000001000.00000 44 A27 0.00440 -0.11212 0.000001000.00000 45 A28 -0.03322 0.05249 0.000001000.00000 46 A29 0.00006 0.03640 0.000001000.00000 47 A30 -0.01184 -0.00985 0.000001000.00000 48 A31 -0.07227 0.12738 0.000001000.00000 49 A32 -0.00617 0.03860 0.000001000.00000 50 D1 0.11335 -0.00349 0.000001000.00000 51 D2 0.11290 0.00178 0.000001000.00000 52 D3 0.10179 0.00223 0.000001000.00000 53 D4 0.10135 0.00750 0.000001000.00000 54 D5 0.21634 -0.18880 0.000001000.00000 55 D6 0.21590 -0.18353 0.000001000.00000 56 D7 -0.12393 -0.05913 0.000001000.00000 57 D8 -0.13829 -0.03040 0.000001000.00000 58 D9 -0.14878 -0.04724 0.000001000.00000 59 D10 -0.06973 -0.04120 0.000001000.00000 60 D11 -0.08409 -0.01247 0.000001000.00000 61 D12 -0.09458 -0.02932 0.000001000.00000 62 D13 -0.12300 -0.06746 0.000001000.00000 63 D14 -0.13737 -0.03873 0.000001000.00000 64 D15 -0.14785 -0.05558 0.000001000.00000 65 D16 -0.02440 0.02067 0.000001000.00000 66 D17 -0.01350 0.01914 0.000001000.00000 67 D18 -0.02212 0.01423 0.000001000.00000 68 D19 -0.01122 0.01270 0.000001000.00000 69 D20 -0.11297 0.01541 0.000001000.00000 70 D21 -0.10557 0.03865 0.000001000.00000 71 D22 -0.19833 0.17082 0.000001000.00000 72 D23 -0.12393 0.01873 0.000001000.00000 73 D24 -0.11653 0.04196 0.000001000.00000 74 D25 -0.20929 0.17413 0.000001000.00000 75 D26 0.07445 -0.01157 0.000001000.00000 76 D27 0.08643 -0.02096 0.000001000.00000 77 D28 0.09712 -0.02173 0.000001000.00000 78 D29 0.14502 -0.02973 0.000001000.00000 79 D30 0.15700 -0.03911 0.000001000.00000 80 D31 0.16769 -0.03989 0.000001000.00000 81 D32 0.04726 -0.00715 0.000001000.00000 82 D33 0.05923 -0.01653 0.000001000.00000 83 D34 0.06993 -0.01731 0.000001000.00000 84 D35 0.01751 -0.10204 0.000001000.00000 85 D36 -0.10388 0.02473 0.000001000.00000 86 D37 0.01587 0.04740 0.000001000.00000 87 D38 -0.03914 0.11064 0.000001000.00000 88 D39 0.07183 -0.07634 0.000001000.00000 89 D40 0.06145 -0.00860 0.000001000.00000 90 D41 0.00645 0.05463 0.000001000.00000 91 D42 0.11741 -0.13234 0.000001000.00000 92 D43 -0.05350 0.14346 0.000001000.00000 93 D44 -0.10850 0.20670 0.000001000.00000 94 D45 0.00246 0.01972 0.000001000.00000 95 D46 -0.06173 0.02580 0.000001000.00000 96 D47 0.04520 -0.12409 0.000001000.00000 97 D48 0.09268 -0.07538 0.000001000.00000 RFO step: Lambda0=2.915686854D-05 Lambda=-3.11566169D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07887309 RMS(Int)= 0.00449437 Iteration 2 RMS(Cart)= 0.00472629 RMS(Int)= 0.00149583 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00149581 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61342 -0.00038 0.00000 0.00466 0.00552 2.61894 R2 4.26928 -0.00007 0.00000 -0.11546 -0.11496 4.15433 R3 2.05511 -0.00001 0.00000 0.00049 0.00049 2.05559 R4 2.05127 -0.00071 0.00000 -0.00038 -0.00038 2.05089 R5 2.66468 -0.00147 0.00000 -0.04608 -0.04490 2.61978 R6 2.05785 0.00002 0.00000 -0.00030 -0.00030 2.05756 R7 2.61110 -0.00043 0.00000 0.00704 0.00738 2.61848 R8 2.05824 0.00005 0.00000 0.00007 0.00007 2.05830 R9 4.36416 -0.00003 0.00000 -0.09848 -0.10159 4.26257 R10 2.05404 0.00016 0.00000 0.00057 0.00057 2.05462 R11 2.04581 0.00075 0.00000 0.01606 0.01619 2.06200 R12 2.61587 -0.00021 0.00000 0.01958 0.01843 2.63430 R13 2.05120 0.00036 0.00000 -0.00455 -0.00454 2.04665 R14 2.04782 0.00026 0.00000 -0.00409 -0.00409 2.04373 R15 2.05297 -0.00019 0.00000 0.00237 0.00237 2.05535 R16 2.05230 -0.00081 0.00000 -0.00041 -0.00041 2.05189 R17 4.41580 0.00043 0.00000 0.12488 0.12656 4.54236 A1 1.78210 0.00019 0.00000 0.03642 0.03671 1.81881 A2 2.09237 0.00009 0.00000 -0.00261 -0.00187 2.09050 A3 2.10331 0.00007 0.00000 -0.00134 -0.00214 2.10118 A4 1.82133 -0.00028 0.00000 -0.04197 -0.04131 1.78002 A5 1.50319 -0.00063 0.00000 0.00420 0.00324 1.50643 A6 1.99472 0.00014 0.00000 0.00392 0.00390 1.99862 A7 2.13197 -0.00018 0.00000 -0.01846 -0.01925 2.11271 A8 2.07108 0.00011 0.00000 -0.00207 -0.00156 2.06952 A9 2.05728 0.00005 0.00000 0.01789 0.01800 2.07528 A10 2.13844 -0.00004 0.00000 -0.02588 -0.02775 2.11070 A11 2.05399 0.00002 0.00000 0.01333 0.01339 2.06737 A12 2.06836 0.00005 0.00000 0.00207 0.00223 2.07059 A13 1.79354 0.00008 0.00000 -0.00403 -0.00501 1.78853 A14 2.09465 -0.00020 0.00000 -0.00481 -0.00480 2.08984 A15 2.10947 0.00032 0.00000 -0.01338 -0.01389 2.09558 A16 1.83560 -0.00017 0.00000 -0.03909 -0.03914 1.79646 A17 1.43988 -0.00004 0.00000 0.05866 0.05771 1.49759 A18 2.00113 -0.00005 0.00000 0.01360 0.01475 2.01588 A19 1.90563 -0.00039 0.00000 -0.01480 -0.02017 1.88546 A20 1.58564 0.00021 0.00000 0.00657 0.00645 1.59208 A21 1.57802 -0.00037 0.00000 0.02652 0.02882 1.60684 A22 2.09261 -0.00002 0.00000 -0.03316 -0.03133 2.06128 A23 2.09641 0.00045 0.00000 0.04522 0.04532 2.14173 A24 2.01623 -0.00022 0.00000 -0.02053 -0.02152 1.99471 A25 1.90262 -0.00012 0.00000 0.00672 0.00103 1.90365 A26 1.55528 0.00023 0.00000 0.04991 0.05192 1.60721 A27 1.64346 -0.00083 0.00000 -0.07175 -0.06759 1.57587 A28 2.09758 -0.00015 0.00000 -0.02760 -0.02718 2.07039 A29 2.08402 0.00063 0.00000 0.06003 0.05979 2.14382 A30 2.00977 -0.00019 0.00000 -0.02910 -0.02844 1.98133 A31 1.56163 -0.00009 0.00000 -0.10682 -0.10614 1.45549 A32 1.41525 -0.00018 0.00000 -0.04091 -0.04403 1.37122 D1 -1.02710 -0.00011 0.00000 -0.00947 -0.00789 -1.03499 D2 1.88145 -0.00020 0.00000 -0.02025 -0.01899 1.86246 D3 -3.02662 0.00006 0.00000 0.01798 0.01831 -3.00831 D4 -0.11807 -0.00003 0.00000 0.00721 0.00721 -0.11086 D5 0.58993 -0.00072 0.00000 0.01702 0.01753 0.60746 D6 -2.78471 -0.00081 0.00000 0.00625 0.00642 -2.77829 D7 0.95449 -0.00001 0.00000 -0.11973 -0.12050 0.83400 D8 3.07974 -0.00010 0.00000 -0.12835 -0.12830 2.95144 D9 -1.19362 -0.00029 0.00000 -0.15510 -0.15630 -1.34992 D10 -3.13807 0.00006 0.00000 -0.12437 -0.12467 3.02044 D11 -1.01282 -0.00003 0.00000 -0.13299 -0.13248 -1.14530 D12 0.99700 -0.00022 0.00000 -0.15974 -0.16047 0.83653 D13 -1.14675 0.00004 0.00000 -0.12096 -0.12128 -1.26802 D14 0.97850 -0.00005 0.00000 -0.12958 -0.12908 0.84942 D15 2.98833 -0.00024 0.00000 -0.15633 -0.15708 2.83125 D16 -0.00489 -0.00023 0.00000 0.02472 0.02567 0.02078 D17 2.90734 -0.00006 0.00000 -0.02761 -0.02800 2.87933 D18 -2.91519 -0.00014 0.00000 0.03790 0.03932 -2.87587 D19 -0.00297 0.00002 0.00000 -0.01443 -0.01436 -0.01732 D20 0.97338 0.00053 0.00000 0.03000 0.02820 1.00159 D21 3.00062 0.00028 0.00000 -0.02538 -0.02726 2.97336 D22 -0.57684 0.00046 0.00000 -0.03423 -0.03390 -0.61074 D23 -1.93704 0.00037 0.00000 0.08137 0.08059 -1.85645 D24 0.09019 0.00011 0.00000 0.02599 0.02513 0.11532 D25 2.79592 0.00029 0.00000 0.01714 0.01849 2.81440 D26 -0.75200 -0.00044 0.00000 -0.17096 -0.17053 -0.92253 D27 -2.88492 -0.00041 0.00000 -0.13424 -0.13479 -3.01972 D28 1.38185 -0.00019 0.00000 -0.11433 -0.11432 1.26752 D29 -2.95737 -0.00017 0.00000 -0.14464 -0.14496 -3.10233 D30 1.19290 -0.00015 0.00000 -0.10792 -0.10923 1.08367 D31 -0.82352 0.00008 0.00000 -0.08801 -0.08876 -0.91228 D32 1.34322 -0.00012 0.00000 -0.17371 -0.17331 1.16990 D33 -0.78970 -0.00009 0.00000 -0.13699 -0.13758 -0.92729 D34 -2.80612 0.00013 0.00000 -0.11708 -0.11711 -2.92323 D35 2.08882 0.00012 0.00000 0.06696 0.06257 2.15139 D36 -1.46675 0.00026 0.00000 0.05465 0.05196 -1.41479 D37 -0.10840 0.00027 0.00000 0.16285 0.16229 0.05388 D38 -1.86163 0.00013 0.00000 0.10899 0.11000 -1.75163 D39 1.74863 -0.00053 0.00000 0.10843 0.10757 1.85620 D40 1.68234 0.00027 0.00000 0.14511 0.14287 1.82520 D41 -0.07089 0.00013 0.00000 0.09125 0.09058 0.01969 D42 -2.74382 -0.00053 0.00000 0.09070 0.08815 -2.65566 D43 -1.89144 0.00077 0.00000 0.11779 0.11763 -1.77381 D44 2.63852 0.00063 0.00000 0.06393 0.06534 2.70386 D45 -0.03441 -0.00003 0.00000 0.06337 0.06292 0.02851 D46 -1.63236 0.00046 0.00000 0.06721 0.06932 -1.56304 D47 1.92238 -0.00017 0.00000 0.07738 0.07608 1.99846 D48 -0.78142 -0.00001 0.00000 -0.09920 -0.09554 -0.87697 Item Value Threshold Converged? Maximum Force 0.001471 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.269689 0.001800 NO RMS Displacement 0.079525 0.001200 NO Predicted change in Energy=-1.563867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.928729 -1.303742 -0.016365 2 6 0 1.848015 -2.039592 1.155249 3 6 0 1.831590 -3.425582 1.129430 4 6 0 1.920109 -4.116782 -0.068237 5 6 0 3.861903 -3.355891 -0.927577 6 6 0 3.812183 -1.962813 -0.938904 7 1 0 2.065550 -0.225656 0.031161 8 1 0 1.443699 -1.656638 -0.920830 9 1 0 2.028678 -1.532956 2.101923 10 1 0 2.016971 -3.964121 2.057861 11 1 0 2.063609 -5.194494 -0.059643 12 1 0 1.455630 -3.711867 -0.968760 13 1 0 3.682442 -3.880375 -1.858002 14 1 0 4.444579 -3.914091 -0.207484 15 1 0 3.577736 -1.457367 -1.872994 16 1 0 4.374708 -1.347984 -0.242816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385883 0.000000 3 C 2.413398 1.386328 0.000000 4 C 2.813532 2.411811 1.385640 0.000000 5 C 2.962901 3.182224 2.891073 2.255656 0.000000 6 C 2.198375 2.872165 3.215657 2.996263 1.394011 7 H 1.087772 2.145055 3.391233 3.895112 3.734224 8 H 1.085286 2.149472 2.735542 2.646921 2.955540 9 H 2.132996 1.088811 2.136965 3.376024 3.982671 10 H 3.374584 2.132384 1.089207 2.133771 3.561819 11 H 3.893330 3.387602 2.144010 1.087257 2.714338 12 H 2.632479 2.731645 2.150746 1.091164 2.432810 13 H 3.620244 3.979106 3.543619 2.522888 1.083042 14 H 3.630420 3.480364 2.975516 2.536420 1.081495 15 H 2.487950 3.535701 3.992173 3.616264 2.139850 16 H 2.456838 2.969358 3.559062 3.704292 2.182557 6 7 8 9 10 6 C 0.000000 7 H 2.647540 0.000000 8 H 2.388260 1.827757 0.000000 9 H 3.551379 2.449173 3.081319 0.000000 10 H 4.025993 4.252763 3.811261 2.431592 0.000000 11 H 3.778144 4.969668 3.693555 4.252111 2.449452 12 H 2.934864 3.677705 2.055822 3.808560 3.088554 13 H 2.130404 4.420435 3.291696 4.891453 4.256146 14 H 2.177702 4.395599 3.822334 4.103626 3.320779 15 H 1.087642 2.725734 2.345302 4.266762 4.916444 16 H 1.085811 2.582033 3.024200 3.322029 4.206686 11 12 13 14 15 11 H 0.000000 12 H 1.842366 0.000000 13 H 2.753474 2.403712 0.000000 14 H 2.707455 3.090995 1.818295 0.000000 15 H 4.421192 3.225483 2.425316 3.092059 0.000000 16 H 4.491144 3.825696 3.082379 2.567301 1.817858 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325408 -1.421948 0.481737 2 6 0 -1.270492 -0.768672 -0.293323 3 6 0 -1.378311 0.613342 -0.275547 4 6 0 -0.527239 1.384277 0.499911 5 6 0 1.507773 0.782773 -0.264879 6 6 0 1.595912 -0.607346 -0.209496 7 1 0 -0.173716 -2.492257 0.360588 8 1 0 -0.056715 -1.036998 1.460237 9 1 0 -1.770282 -1.325415 -1.084371 10 1 0 -1.948249 1.099587 -1.066186 11 1 0 -0.521460 2.465181 0.382691 12 1 0 -0.184271 1.014850 1.467659 13 1 0 1.995456 1.356314 0.513708 14 1 0 1.362684 1.322789 -1.190602 15 1 0 2.132618 -1.062802 0.619644 16 1 0 1.550524 -1.235801 -1.093787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455685 3.5075636 2.3050135 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 225.4874166386 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= 2.15D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.000506 -0.003850 -0.011633 Ang= 1.41 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) = -234.542974565 A.U. after 14 cycles NFock= 14 Conv=0.46D-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 0.004840823 0.004583767 -0.005834625 2 6 -0.001260469 0.010610798 0.002953530 3 6 0.003690850 -0.009721436 0.002374207 4 6 0.004557421 -0.001086810 -0.007548150 5 6 -0.007107127 -0.001184996 0.000174331 6 6 -0.005269461 0.004983098 0.003287699 7 1 -0.001960903 0.000012879 -0.000074652 8 1 -0.001016161 0.001373173 0.001153067 9 1 -0.000496474 -0.000290994 0.000435315 10 1 -0.001319363 -0.000248820 0.000229567 11 1 -0.002245126 -0.000114094 -0.001105390 12 1 0.001508538 -0.004041475 0.003661266 13 1 0.000124553 -0.001907947 -0.002063251 14 1 0.002403116 0.002292846 0.002421509 15 1 0.001107445 -0.000761276 -0.000310553 16 1 0.002442339 -0.004498714 0.000246128 ------------------------------------------------------------------- Cartesian Forces: Max 0.010610798 RMS 0.003568299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013603240 RMS 0.002156778 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04161 -0.00267 0.00746 0.00997 0.01249 Eigenvalues --- 0.01351 0.01456 0.01649 0.01875 0.02060 Eigenvalues --- 0.02303 0.02529 0.03143 0.03643 0.03913 Eigenvalues --- 0.04302 0.04977 0.05029 0.05445 0.05717 Eigenvalues --- 0.06100 0.06777 0.09284 0.12244 0.12535 Eigenvalues --- 0.13183 0.15357 0.16157 0.24336 0.28404 Eigenvalues --- 0.31322 0.32703 0.33142 0.33724 0.34906 Eigenvalues --- 0.35184 0.35261 0.36299 0.36336 0.54441 Eigenvalues --- 0.56938 0.617401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D44 D5 D6 1 0.56984 0.50647 0.19486 -0.19299 -0.18523 D22 D25 D42 A5 A31 1 0.17383 0.16943 -0.15373 -0.15096 0.14258 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02961 -0.07795 -0.00436 -0.04161 2 R2 -0.48758 0.56984 0.00222 -0.00267 3 R3 0.00298 0.00167 -0.00066 0.00746 4 R4 0.00327 -0.01702 0.00061 0.00997 5 R5 -0.03019 0.07677 0.00010 0.01249 6 R6 0.00020 -0.00006 -0.00071 0.01351 7 R7 0.01888 -0.07057 0.00151 0.01456 8 R8 0.00013 0.00007 0.00041 0.01649 9 R9 -0.29155 0.50647 -0.00061 0.01875 10 R10 0.00306 0.00069 0.00059 0.02060 11 R11 -0.00914 -0.00599 -0.00032 0.02303 12 R12 0.05498 -0.10458 0.00174 0.02529 13 R13 -0.01259 0.00096 0.00274 0.03143 14 R14 0.00194 -0.00999 -0.00336 0.03643 15 R15 0.00096 -0.00017 -0.00106 0.03913 16 R16 0.00125 -0.00868 -0.00493 0.04302 17 R17 -0.10853 0.11070 0.00628 0.04977 18 A1 0.02705 -0.03104 0.00302 0.05029 19 A2 0.04225 0.02875 -0.00032 0.05445 20 A3 -0.01666 0.04216 0.00192 0.05717 21 A4 -0.02149 0.00236 -0.00065 0.06100 22 A5 0.07560 -0.15096 -0.00025 0.06777 23 A6 -0.06682 0.00817 -0.00006 0.09284 24 A7 0.06166 0.02923 0.00263 0.12244 25 A8 -0.03591 -0.00831 0.00188 0.12535 26 A9 -0.02437 -0.01867 -0.00033 0.13183 27 A10 0.05090 0.04339 -0.00163 0.15357 28 A11 -0.02394 -0.02797 0.00154 0.16157 29 A12 -0.02125 -0.01313 -0.00430 0.24336 30 A13 -0.01431 -0.01564 0.01343 0.28404 31 A14 -0.07087 0.01290 0.00080 0.31322 32 A15 -0.04763 0.03457 -0.00047 0.32703 33 A16 0.04791 0.02700 -0.00219 0.33142 34 A17 0.08661 -0.13748 0.00612 0.33724 35 A18 0.07322 0.00464 -0.00024 0.34906 36 A19 0.03648 -0.01441 0.00048 0.35184 37 A20 0.02706 -0.04461 0.00174 0.35261 38 A21 0.03741 -0.08610 -0.00026 0.36299 39 A22 -0.02375 0.02835 -0.00056 0.36336 40 A23 -0.00904 0.02591 0.00453 0.54441 41 A24 -0.01179 0.00803 0.00053 0.56938 42 A25 0.07318 -0.00460 0.00636 0.61740 43 A26 0.02087 -0.07992 0.000001000.00000 44 A27 0.00186 -0.09704 0.000001000.00000 45 A28 -0.03510 0.05578 0.000001000.00000 46 A29 -0.00008 0.02894 0.000001000.00000 47 A30 -0.00871 -0.00856 0.000001000.00000 48 A31 -0.06073 0.14258 0.000001000.00000 49 A32 0.00085 0.04476 0.000001000.00000 50 D1 0.11663 -0.00605 0.000001000.00000 51 D2 0.11931 0.00172 0.000001000.00000 52 D3 0.10213 -0.00129 0.000001000.00000 53 D4 0.10481 0.00647 0.000001000.00000 54 D5 0.21855 -0.19299 0.000001000.00000 55 D6 0.22123 -0.18523 0.000001000.00000 56 D7 -0.11278 -0.03468 0.000001000.00000 57 D8 -0.12355 -0.00927 0.000001000.00000 58 D9 -0.13174 -0.02362 0.000001000.00000 59 D10 -0.06343 -0.01499 0.000001000.00000 60 D11 -0.07420 0.01041 0.000001000.00000 61 D12 -0.08239 -0.00394 0.000001000.00000 62 D13 -0.11689 -0.03736 0.000001000.00000 63 D14 -0.12766 -0.01195 0.000001000.00000 64 D15 -0.13585 -0.02630 0.000001000.00000 65 D16 -0.02505 0.01535 0.000001000.00000 66 D17 -0.00593 0.02206 0.000001000.00000 67 D18 -0.02622 0.00611 0.000001000.00000 68 D19 -0.00709 0.01283 0.000001000.00000 69 D20 -0.11405 0.01071 0.000001000.00000 70 D21 -0.09864 0.03947 0.000001000.00000 71 D22 -0.19624 0.17383 0.000001000.00000 72 D23 -0.13281 0.00631 0.000001000.00000 73 D24 -0.11741 0.03508 0.000001000.00000 74 D25 -0.21500 0.16943 0.000001000.00000 75 D26 0.09670 0.01336 0.000001000.00000 76 D27 0.10387 0.00335 0.000001000.00000 77 D28 0.11286 0.00092 0.000001000.00000 78 D29 0.16116 -0.00581 0.000001000.00000 79 D30 0.16833 -0.01581 0.000001000.00000 80 D31 0.17732 -0.01824 0.000001000.00000 81 D32 0.06573 0.01885 0.000001000.00000 82 D33 0.07289 0.00884 0.000001000.00000 83 D34 0.08189 0.00641 0.000001000.00000 84 D35 0.01921 -0.11360 0.000001000.00000 85 D36 -0.10800 0.01692 0.000001000.00000 86 D37 0.01228 0.01112 0.000001000.00000 87 D38 -0.04362 0.08596 0.000001000.00000 88 D39 0.06912 -0.10316 0.000001000.00000 89 D40 0.05701 -0.03945 0.000001000.00000 90 D41 0.00111 0.03539 0.000001000.00000 91 D42 0.11385 -0.15373 0.000001000.00000 92 D43 -0.05881 0.12002 0.000001000.00000 93 D44 -0.11471 0.19486 0.000001000.00000 94 D45 -0.00197 0.00574 0.000001000.00000 95 D46 -0.06400 0.01497 0.000001000.00000 96 D47 0.04127 -0.13548 0.000001000.00000 97 D48 0.10404 -0.06386 0.000001000.00000 RFO step: Lambda0=4.528691315D-04 Lambda=-5.25569994D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.07633984 RMS(Int)= 0.00407122 Iteration 2 RMS(Cart)= 0.00423666 RMS(Int)= 0.00108641 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00108638 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61894 0.00454 0.00000 -0.00019 0.00075 2.61969 R2 4.15433 -0.00125 0.00000 0.07335 0.07339 4.22772 R3 2.05559 -0.00024 0.00000 -0.00039 -0.00039 2.05520 R4 2.05089 -0.00096 0.00000 -0.01136 -0.01136 2.03953 R5 2.61978 0.01360 0.00000 0.07564 0.07577 2.69555 R6 2.05756 0.00016 0.00000 0.00041 0.00041 2.05797 R7 2.61848 0.00412 0.00000 0.00311 0.00232 2.62080 R8 2.05830 0.00009 0.00000 0.00022 0.00022 2.05853 R9 4.26257 -0.00338 0.00000 0.03247 0.03320 4.29577 R10 2.05462 -0.00019 0.00000 0.00089 0.00089 2.05551 R11 2.06200 -0.00443 0.00000 -0.01519 -0.01513 2.04688 R12 2.63430 0.00238 0.00000 -0.02812 -0.02840 2.60590 R13 2.04665 0.00344 0.00000 -0.00067 0.00005 2.04670 R14 2.04373 0.00172 0.00000 0.00049 0.00049 2.04422 R15 2.05535 -0.00033 0.00000 -0.00421 -0.00421 2.05113 R16 2.05189 -0.00113 0.00000 -0.01094 -0.01094 2.04095 R17 4.54236 -0.00156 0.00000 0.15715 0.15609 4.69845 A1 1.81881 -0.00400 0.00000 -0.01582 -0.01836 1.80045 A2 2.09050 0.00008 0.00000 0.00139 0.00113 2.09163 A3 2.10118 0.00024 0.00000 0.00816 0.00812 2.10929 A4 1.78002 0.00388 0.00000 0.05055 0.05151 1.83153 A5 1.50643 0.00105 0.00000 -0.04349 -0.04237 1.46406 A6 1.99862 -0.00064 0.00000 -0.00628 -0.00570 1.99292 A7 2.11271 0.00111 0.00000 0.04178 0.04202 2.15473 A8 2.06952 0.00007 0.00000 -0.00927 -0.00982 2.05970 A9 2.07528 -0.00133 0.00000 -0.03954 -0.03970 2.03558 A10 2.11070 0.00137 0.00000 0.04149 0.03997 2.15066 A11 2.06737 -0.00075 0.00000 -0.03146 -0.03096 2.03641 A12 2.07059 -0.00056 0.00000 -0.00748 -0.00649 2.06410 A13 1.78853 -0.00278 0.00000 -0.04645 -0.04460 1.74393 A14 2.08984 0.00087 0.00000 0.00598 0.00711 2.09695 A15 2.09558 0.00001 0.00000 0.01373 0.01245 2.10803 A16 1.79646 0.00187 0.00000 0.06355 0.06298 1.85944 A17 1.49759 0.00153 0.00000 0.00835 0.00810 1.50569 A18 2.01588 -0.00114 0.00000 -0.03042 -0.03073 1.98515 A19 1.88546 0.00200 0.00000 0.02405 0.02037 1.90583 A20 1.59208 -0.00095 0.00000 0.01387 0.01254 1.60462 A21 1.60684 0.00057 0.00000 0.04284 0.04672 1.65356 A22 2.06128 0.00167 0.00000 0.06166 0.06136 2.12264 A23 2.14173 -0.00310 0.00000 -0.08993 -0.09071 2.05102 A24 1.99471 0.00075 0.00000 -0.00617 -0.00762 1.98709 A25 1.90365 0.00374 0.00000 0.03630 0.03335 1.93700 A26 1.60721 -0.00122 0.00000 0.03057 0.03102 1.63822 A27 1.57587 0.00058 0.00000 -0.01434 -0.01407 1.56180 A28 2.07039 0.00015 0.00000 0.03597 0.03382 2.10421 A29 2.14382 -0.00330 0.00000 -0.08195 -0.08079 2.06303 A30 1.98133 0.00182 0.00000 0.02470 0.02450 2.00583 A31 1.45549 -0.00021 0.00000 -0.04232 -0.04277 1.41272 A32 1.37122 -0.00063 0.00000 -0.05149 -0.05080 1.32042 D1 -1.03499 0.00262 0.00000 0.07854 0.07870 -0.95629 D2 1.86246 0.00170 0.00000 0.03993 0.03934 1.90180 D3 -3.00831 0.00060 0.00000 0.02549 0.02638 -2.98192 D4 -0.11086 -0.00032 0.00000 -0.01312 -0.01298 -0.12384 D5 0.60746 0.00153 0.00000 0.01933 0.01927 0.62673 D6 -2.77829 0.00060 0.00000 -0.01928 -0.02009 -2.79837 D7 0.83400 -0.00073 0.00000 -0.15771 -0.15665 0.67735 D8 2.95144 -0.00014 0.00000 -0.09634 -0.09469 2.85675 D9 -1.34992 0.00168 0.00000 -0.07157 -0.07028 -1.42020 D10 3.02044 -0.00061 0.00000 -0.13983 -0.13967 2.88077 D11 -1.14530 -0.00002 0.00000 -0.07846 -0.07771 -1.22301 D12 0.83653 0.00180 0.00000 -0.05368 -0.05330 0.78323 D13 -1.26802 -0.00095 0.00000 -0.15385 -0.15439 -1.42242 D14 0.84942 -0.00036 0.00000 -0.09248 -0.09243 0.75699 D15 2.83125 0.00146 0.00000 -0.06771 -0.06802 2.76322 D16 0.02078 -0.00036 0.00000 -0.00853 -0.00966 0.01113 D17 2.87933 -0.00020 0.00000 0.00015 -0.00093 2.87840 D18 -2.87587 0.00038 0.00000 0.02601 0.02531 -2.85056 D19 -0.01732 0.00054 0.00000 0.03470 0.03403 0.01671 D20 1.00159 -0.00082 0.00000 -0.01249 -0.01310 0.98849 D21 2.97336 -0.00006 0.00000 0.03657 0.03678 3.01014 D22 -0.61074 -0.00100 0.00000 0.00162 0.00114 -0.60960 D23 -1.85645 -0.00096 0.00000 -0.01742 -0.01825 -1.87470 D24 0.11532 -0.00019 0.00000 0.03164 0.03163 0.14695 D25 2.81440 -0.00114 0.00000 -0.00331 -0.00401 2.81039 D26 -0.92253 0.00135 0.00000 -0.05528 -0.05434 -0.97687 D27 -3.01972 -0.00050 0.00000 -0.13198 -0.13107 3.13240 D28 1.26752 -0.00123 0.00000 -0.12819 -0.12706 1.14047 D29 -3.10233 0.00079 0.00000 -0.06908 -0.06869 3.11217 D30 1.08367 -0.00106 0.00000 -0.14578 -0.14542 0.93825 D31 -0.91228 -0.00179 0.00000 -0.14199 -0.14140 -1.05368 D32 1.16990 0.00156 0.00000 -0.04141 -0.04168 1.12822 D33 -0.92729 -0.00028 0.00000 -0.11811 -0.11842 -1.04570 D34 -2.92323 -0.00101 0.00000 -0.11432 -0.11440 -3.03763 D35 2.15139 -0.00144 0.00000 -0.02556 -0.02639 2.12500 D36 -1.41479 -0.00187 0.00000 -0.05080 -0.05149 -1.46629 D37 0.05388 -0.00036 0.00000 0.11603 0.11821 0.17209 D38 -1.75163 -0.00133 0.00000 0.03732 0.03745 -1.71417 D39 1.85620 0.00150 0.00000 0.08293 0.08266 1.93886 D40 1.82520 0.00044 0.00000 0.17478 0.17697 2.00217 D41 0.01969 -0.00053 0.00000 0.09606 0.09621 0.11590 D42 -2.65566 0.00230 0.00000 0.14167 0.14142 -2.51424 D43 -1.77381 -0.00102 0.00000 0.08812 0.09127 -1.68254 D44 2.70386 -0.00199 0.00000 0.00941 0.01051 2.71437 D45 0.02851 0.00083 0.00000 0.05502 0.05572 0.08423 D46 -1.56304 -0.00268 0.00000 -0.02717 -0.02835 -1.59139 D47 1.99846 -0.00031 0.00000 0.07597 0.07668 2.07514 D48 -0.87697 -0.00005 0.00000 -0.09286 -0.09264 -0.96961 Item Value Threshold Converged? Maximum Force 0.013603 0.000450 NO RMS Force 0.002157 0.000300 NO Maximum Displacement 0.289872 0.001800 NO RMS Displacement 0.075891 0.001200 NO Predicted change in Energy=-3.382375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.930150 -1.222930 0.023096 2 6 0 1.842227 -2.028935 1.147551 3 6 0 1.823921 -3.454236 1.093987 4 6 0 1.905399 -4.171257 -0.090343 5 6 0 3.858942 -3.349206 -0.912207 6 6 0 3.771492 -1.975833 -1.000483 7 1 0 2.089395 -0.152957 0.135317 8 1 0 1.443039 -1.503245 -0.898303 9 1 0 2.053607 -1.579553 2.116756 10 1 0 2.006802 -3.981209 2.029661 11 1 0 2.010200 -5.253685 -0.067491 12 1 0 1.447930 -3.796497 -0.997819 13 1 0 3.797308 -3.979720 -1.790667 14 1 0 4.469629 -3.761188 -0.120039 15 1 0 3.530952 -1.497683 -1.944746 16 1 0 4.375138 -1.381815 -0.330256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386281 0.000000 3 C 2.477261 1.426424 0.000000 4 C 2.950612 2.475058 1.386866 0.000000 5 C 3.019285 3.170624 2.859573 2.273226 0.000000 6 C 2.237212 2.887721 3.219552 3.021679 1.378983 7 H 1.087564 2.145928 3.447894 4.028835 3.800607 8 H 1.079272 2.149702 2.814366 2.825750 3.040453 9 H 2.127401 1.089029 2.147847 3.407371 3.945316 10 H 3.411786 2.148622 1.089326 2.130919 3.533332 11 H 4.032568 3.450153 2.149826 1.087730 2.785395 12 H 2.810347 2.807553 2.152711 1.083160 2.453646 13 H 3.791557 4.032496 3.534349 2.550903 1.083069 14 H 3.593355 3.392746 2.927089 2.596981 1.081756 15 H 2.551560 3.563190 3.996993 3.637201 2.145193 16 H 2.475494 3.003052 3.582193 3.733384 2.115598 6 7 8 9 10 6 C 0.000000 7 H 2.728071 0.000000 8 H 2.378125 1.819182 0.000000 9 H 3.581249 2.441835 3.077206 0.000000 10 H 4.039484 4.272105 3.876997 2.403690 0.000000 11 H 3.836266 5.105373 3.883004 4.274583 2.453009 12 H 2.951909 3.869220 2.295416 3.870693 3.084168 13 H 2.154210 4.611995 3.531547 4.906042 4.219101 14 H 2.109518 4.330133 3.855418 3.949677 3.276451 15 H 1.085412 2.865840 2.335478 4.322620 4.928168 16 H 1.080023 2.636565 2.989085 3.378828 4.234982 11 12 13 14 15 11 H 0.000000 12 H 1.817981 0.000000 13 H 2.790354 2.486314 0.000000 14 H 2.877341 3.146809 1.814047 0.000000 15 H 4.465906 3.243485 2.501038 3.055180 0.000000 16 H 4.544596 3.852905 3.035753 2.390510 1.825555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344922 -1.503167 0.449012 2 6 0 -1.268382 -0.780586 -0.290498 3 6 0 -1.361617 0.642413 -0.257840 4 6 0 -0.526706 1.441227 0.509111 5 6 0 1.494740 0.774410 -0.288805 6 6 0 1.609638 -0.592459 -0.147166 7 1 0 -0.223620 -2.569098 0.270487 8 1 0 -0.059057 -1.185464 1.440059 9 1 0 -1.767708 -1.283637 -1.117297 10 1 0 -1.938255 1.113137 -1.053163 11 1 0 -0.559033 2.523471 0.404903 12 1 0 -0.175516 1.106689 1.477608 13 1 0 2.020088 1.459207 0.365488 14 1 0 1.329601 1.161435 -1.285368 15 1 0 2.147794 -1.016801 0.694524 16 1 0 1.609202 -1.199967 -1.040129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2409214 3.5212187 2.2459273 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 223.6348406065 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= 2.54D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000176 0.001284 0.000579 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) = -234.541717587 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0104 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 -0.000047642 -0.005059352 0.000843629 2 6 0.001422360 -0.014398538 0.000081962 3 6 0.001416591 0.014688333 0.000213261 4 6 0.000731393 0.005242071 0.000422804 5 6 0.002656072 -0.008659468 0.001129100 6 6 0.001585146 0.008224743 -0.001097801 7 1 0.000219141 -0.000264274 0.000215960 8 1 -0.002722786 -0.001637335 -0.002545695 9 1 -0.001114624 -0.000019211 0.000486250 10 1 -0.000887390 -0.000107269 0.000001970 11 1 0.001348340 0.000325873 0.000888848 12 1 0.000153405 0.001749554 -0.001251126 13 1 -0.004386670 -0.000174116 -0.002561149 14 1 -0.000260501 -0.003150047 0.002489449 15 1 -0.000674036 -0.000039518 -0.001022907 16 1 0.000561201 0.003278554 0.001705444 ------------------------------------------------------------------- Cartesian Forces: Max 0.014688333 RMS 0.003873544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017558396 RMS 0.002512124 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04107 -0.00360 0.00749 0.01051 0.01242 Eigenvalues --- 0.01376 0.01506 0.01652 0.01887 0.02059 Eigenvalues --- 0.02312 0.02592 0.03225 0.03734 0.03911 Eigenvalues --- 0.04562 0.05007 0.05441 0.05603 0.05731 Eigenvalues --- 0.06213 0.06801 0.09308 0.12348 0.12508 Eigenvalues --- 0.13265 0.15476 0.16209 0.24307 0.30124 Eigenvalues --- 0.31194 0.32717 0.33163 0.33815 0.34948 Eigenvalues --- 0.35186 0.35297 0.36299 0.36337 0.54600 Eigenvalues --- 0.57010 0.617031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D44 D6 1 0.56823 0.50189 -0.19709 0.19628 -0.18329 D22 D25 D42 A31 D47 1 0.17690 0.16910 -0.16671 0.14659 -0.14571 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02805 -0.07943 -0.00267 -0.04107 2 R2 -0.49840 0.56823 -0.00034 -0.00360 3 R3 0.00299 0.00161 0.00019 0.00749 4 R4 0.00418 -0.01510 -0.00127 0.01051 5 R5 -0.03890 0.06811 -0.00046 0.01242 6 R6 0.00016 0.00004 0.00090 0.01376 7 R7 0.01626 -0.06741 -0.00105 0.01506 8 R8 0.00011 0.00006 0.00094 0.01652 9 R9 -0.28586 0.50189 -0.00120 0.01887 10 R10 0.00296 0.00052 0.00034 0.02059 11 R11 -0.01047 -0.00444 -0.00011 0.02312 12 R12 0.05826 -0.10278 -0.00145 0.02592 13 R13 -0.01592 0.00219 -0.00128 0.03225 14 R14 0.00186 -0.00889 -0.00183 0.03734 15 R15 0.00129 0.00049 0.00076 0.03911 16 R16 0.00213 -0.00673 0.00321 0.04562 17 R17 -0.12161 0.10081 0.00119 0.05007 18 A1 0.02372 -0.02530 -0.00046 0.05441 19 A2 0.03994 0.03033 -0.00622 0.05603 20 A3 -0.01135 0.03403 -0.00061 0.05731 21 A4 -0.02219 -0.00586 -0.00457 0.06213 22 A5 0.07768 -0.14495 -0.00116 0.06801 23 A6 -0.06823 0.01143 -0.00155 0.09308 24 A7 0.05557 0.02327 -0.00252 0.12348 25 A8 -0.03362 -0.00619 -0.00118 0.12508 26 A9 -0.02000 -0.01322 0.00343 0.13265 27 A10 0.04340 0.04281 -0.00091 0.15476 28 A11 -0.01913 -0.02606 -0.00149 0.16209 29 A12 -0.01922 -0.01385 -0.00208 0.24307 30 A13 -0.01242 -0.00656 -0.01903 0.30124 31 A14 -0.07028 0.01182 -0.00481 0.31194 32 A15 -0.05110 0.03069 0.00286 0.32717 33 A16 0.04476 0.01883 0.00246 0.33163 34 A17 0.08602 -0.13951 -0.00455 0.33815 35 A18 0.07291 0.01333 0.00400 0.34948 36 A19 0.03398 -0.02117 -0.00058 0.35186 37 A20 0.02273 -0.04188 -0.00362 0.35297 38 A21 0.03870 -0.09571 0.00009 0.36299 39 A22 -0.03057 0.02616 0.00055 0.36337 40 A23 -0.00446 0.03910 -0.00539 0.54600 41 A24 -0.01469 0.01466 0.00097 0.57010 42 A25 0.07083 -0.01425 0.00292 0.61703 43 A26 0.02097 -0.08450 0.000001000.00000 44 A27 0.00378 -0.09683 0.000001000.00000 45 A28 -0.04512 0.05957 0.000001000.00000 46 A29 0.00945 0.03822 0.000001000.00000 47 A30 -0.01244 -0.00627 0.000001000.00000 48 A31 -0.05655 0.14659 0.000001000.00000 49 A32 0.00752 0.04645 0.000001000.00000 50 D1 0.11231 -0.01768 0.000001000.00000 51 D2 0.11646 -0.00388 0.000001000.00000 52 D3 0.10111 -0.00757 0.000001000.00000 53 D4 0.10525 0.00623 0.000001000.00000 54 D5 0.21622 -0.19709 0.000001000.00000 55 D6 0.22036 -0.18329 0.000001000.00000 56 D7 -0.09611 -0.02409 0.000001000.00000 57 D8 -0.11140 -0.00543 0.000001000.00000 58 D9 -0.12315 -0.02034 0.000001000.00000 59 D10 -0.04931 -0.00497 0.000001000.00000 60 D11 -0.06460 0.01369 0.000001000.00000 61 D12 -0.07635 -0.00122 0.000001000.00000 62 D13 -0.10093 -0.02855 0.000001000.00000 63 D14 -0.11621 -0.00989 0.000001000.00000 64 D15 -0.12796 -0.02480 0.000001000.00000 65 D16 -0.02503 0.01448 0.000001000.00000 66 D17 -0.00752 0.02374 0.000001000.00000 67 D18 -0.02686 -0.00010 0.000001000.00000 68 D19 -0.00935 0.00917 0.000001000.00000 69 D20 -0.11182 0.01426 0.000001000.00000 70 D21 -0.09834 0.03863 0.000001000.00000 71 D22 -0.19605 0.17690 0.000001000.00000 72 D23 -0.12981 0.00646 0.000001000.00000 73 D24 -0.11633 0.03083 0.000001000.00000 74 D25 -0.21405 0.16910 0.000001000.00000 75 D26 0.10330 0.01404 0.000001000.00000 76 D27 0.11710 0.01000 0.000001000.00000 77 D28 0.12660 0.00679 0.000001000.00000 78 D29 0.16947 -0.00414 0.000001000.00000 79 D30 0.18328 -0.00818 0.000001000.00000 80 D31 0.19277 -0.01139 0.000001000.00000 81 D32 0.06522 0.02206 0.000001000.00000 82 D33 0.07903 0.01802 0.000001000.00000 83 D34 0.08853 0.01482 0.000001000.00000 84 D35 0.02690 -0.11117 0.000001000.00000 85 D36 -0.09929 0.01809 0.000001000.00000 86 D37 0.00951 -0.00129 0.000001000.00000 87 D38 -0.04382 0.08414 0.000001000.00000 88 D39 0.06301 -0.11112 0.000001000.00000 89 D40 0.04751 -0.05688 0.000001000.00000 90 D41 -0.00582 0.02855 0.000001000.00000 91 D42 0.10101 -0.16671 0.000001000.00000 92 D43 -0.05805 0.11085 0.000001000.00000 93 D44 -0.11139 0.19628 0.000001000.00000 94 D45 -0.00456 0.00102 0.000001000.00000 95 D46 -0.05641 0.02324 0.000001000.00000 96 D47 0.04244 -0.14571 0.000001000.00000 97 D48 0.10864 -0.06125 0.000001000.00000 RFO step: Lambda0=1.725935139D-04 Lambda=-3.89130697D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08328489 RMS(Int)= 0.00595290 Iteration 2 RMS(Cart)= 0.00632269 RMS(Int)= 0.00211275 Iteration 3 RMS(Cart)= 0.00002549 RMS(Int)= 0.00211262 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00211262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61969 -0.00102 0.00000 -0.00438 -0.00528 2.61441 R2 4.22772 -0.00009 0.00000 0.03904 0.03924 4.26696 R3 2.05520 -0.00021 0.00000 -0.00112 -0.00112 2.05408 R4 2.03953 0.00383 0.00000 0.00940 0.00940 2.04893 R5 2.69555 -0.01756 0.00000 -0.07306 -0.07214 2.62341 R6 2.05797 0.00021 0.00000 0.00126 0.00126 2.05923 R7 2.62080 -0.00176 0.00000 -0.00714 -0.00529 2.61550 R8 2.05853 -0.00010 0.00000 -0.00036 -0.00036 2.05817 R9 4.29577 -0.00229 0.00000 -0.02035 -0.02437 4.27140 R10 2.05551 -0.00018 0.00000 -0.00231 -0.00231 2.05321 R11 2.04688 0.00139 0.00000 -0.00013 0.00044 2.04731 R12 2.60590 0.00767 0.00000 0.02271 0.02236 2.62826 R13 2.04670 0.00137 0.00000 0.02519 0.02619 2.07289 R14 2.04422 0.00288 0.00000 0.01050 0.01050 2.05472 R15 2.05113 0.00102 0.00000 0.00452 0.00452 2.05565 R16 2.04095 0.00317 0.00000 0.01278 0.01278 2.05372 R17 4.69845 -0.00061 0.00000 0.12040 0.12229 4.82074 A1 1.80045 0.00385 0.00000 0.03894 0.04027 1.84073 A2 2.09163 -0.00103 0.00000 -0.00905 -0.00793 2.08370 A3 2.10929 -0.00020 0.00000 0.00231 0.00104 2.11033 A4 1.83153 -0.00278 0.00000 -0.01405 -0.01343 1.81810 A5 1.46406 0.00050 0.00000 -0.02550 -0.02731 1.43674 A6 1.99292 0.00050 0.00000 0.00606 0.00597 1.99889 A7 2.15473 -0.00138 0.00000 -0.02444 -0.02745 2.12728 A8 2.05970 0.00103 0.00000 0.00539 0.00704 2.06674 A9 2.03558 0.00074 0.00000 0.02713 0.02801 2.06359 A10 2.15066 -0.00071 0.00000 -0.04495 -0.04531 2.10536 A11 2.03641 0.00075 0.00000 0.03378 0.03374 2.07015 A12 2.06410 0.00037 0.00000 0.01924 0.01887 2.08297 A13 1.74393 0.00291 0.00000 0.01584 0.01565 1.75958 A14 2.09695 -0.00108 0.00000 0.01183 0.01155 2.10849 A15 2.10803 -0.00018 0.00000 -0.05842 -0.05704 2.05099 A16 1.85944 -0.00188 0.00000 -0.02694 -0.02732 1.83212 A17 1.50569 -0.00027 0.00000 0.02597 0.02479 1.53047 A18 1.98515 0.00089 0.00000 0.03728 0.03751 2.02266 A19 1.90583 -0.00212 0.00000 -0.04940 -0.05541 1.85042 A20 1.60462 0.00102 0.00000 -0.02807 -0.02754 1.57708 A21 1.65356 -0.00099 0.00000 0.00054 0.00302 1.65657 A22 2.12264 -0.00164 0.00000 -0.02532 -0.02751 2.09513 A23 2.05102 0.00249 0.00000 0.04909 0.04965 2.10066 A24 1.98709 0.00026 0.00000 0.01782 0.01687 2.00396 A25 1.93700 -0.00549 0.00000 -0.03398 -0.03692 1.90008 A26 1.63822 0.00213 0.00000 0.02264 0.02034 1.65857 A27 1.56180 0.00157 0.00000 -0.05626 -0.04991 1.51189 A28 2.10421 -0.00066 0.00000 -0.02618 -0.02486 2.07935 A29 2.06303 0.00235 0.00000 0.06067 0.05771 2.12074 A30 2.00583 -0.00067 0.00000 -0.00116 -0.00172 2.00411 A31 1.41272 0.00029 0.00000 -0.08496 -0.08641 1.32631 A32 1.32042 -0.00087 0.00000 -0.04120 -0.04433 1.27609 D1 -0.95629 -0.00307 0.00000 -0.01088 -0.00830 -0.96458 D2 1.90180 -0.00134 0.00000 0.02750 0.02978 1.93158 D3 -2.98192 -0.00187 0.00000 -0.01742 -0.01722 -2.99914 D4 -0.12384 -0.00014 0.00000 0.02096 0.02087 -0.10297 D5 0.62673 -0.00021 0.00000 -0.01728 -0.01647 0.61026 D6 -2.79837 0.00152 0.00000 0.02110 0.02161 -2.77676 D7 0.67735 0.00174 0.00000 -0.09826 -0.10023 0.57712 D8 2.85675 0.00017 0.00000 -0.12799 -0.13051 2.72624 D9 -1.42020 -0.00034 0.00000 -0.13262 -0.13576 -1.55596 D10 2.88077 0.00114 0.00000 -0.09587 -0.09563 2.78515 D11 -1.22301 -0.00042 0.00000 -0.12560 -0.12591 -1.34892 D12 0.78323 -0.00094 0.00000 -0.13023 -0.13116 0.65207 D13 -1.42242 0.00179 0.00000 -0.09582 -0.09550 -1.51792 D14 0.75699 0.00022 0.00000 -0.12554 -0.12578 0.63120 D15 2.76322 -0.00030 0.00000 -0.13017 -0.13103 2.63219 D16 0.01113 -0.00010 0.00000 0.01201 0.01457 0.02570 D17 2.87840 0.00170 0.00000 0.04969 0.05036 2.92876 D18 -2.85056 -0.00186 0.00000 -0.02276 -0.02033 -2.87090 D19 0.01671 -0.00006 0.00000 0.01491 0.01545 0.03217 D20 0.98849 0.00263 0.00000 0.06171 0.05930 1.04779 D21 3.01014 0.00190 0.00000 0.04520 0.04208 3.05222 D22 -0.60960 0.00124 0.00000 0.03273 0.03333 -0.57627 D23 -1.87470 0.00075 0.00000 0.02154 0.02116 -1.85354 D24 0.14695 0.00002 0.00000 0.00504 0.00394 0.15089 D25 2.81039 -0.00065 0.00000 -0.00744 -0.00481 2.80559 D26 -0.97687 -0.00119 0.00000 -0.17529 -0.17657 -1.15343 D27 3.13240 0.00075 0.00000 -0.12116 -0.12344 3.00896 D28 1.14047 0.00045 0.00000 -0.13616 -0.13777 1.00269 D29 3.11217 -0.00060 0.00000 -0.18486 -0.18532 2.92685 D30 0.93825 0.00134 0.00000 -0.13074 -0.13219 0.80606 D31 -1.05368 0.00104 0.00000 -0.14573 -0.14652 -1.20021 D32 1.12822 -0.00134 0.00000 -0.22991 -0.22950 0.89871 D33 -1.04570 0.00060 0.00000 -0.17578 -0.17637 -1.22208 D34 -3.03763 0.00030 0.00000 -0.19078 -0.19071 3.05484 D35 2.12500 0.00338 0.00000 0.07450 0.06731 2.19230 D36 -1.46629 0.00227 0.00000 0.05828 0.05393 -1.41236 D37 0.17209 -0.00089 0.00000 0.14274 0.13764 0.30974 D38 -1.71417 0.00081 0.00000 0.15415 0.15203 -1.56214 D39 1.93886 -0.00120 0.00000 0.08204 0.07860 2.01747 D40 2.00217 -0.00198 0.00000 0.05738 0.05286 2.05503 D41 0.11590 -0.00028 0.00000 0.06879 0.06725 0.18316 D42 -2.51424 -0.00229 0.00000 -0.00332 -0.00618 -2.52042 D43 -1.68254 0.00042 0.00000 0.14862 0.14654 -1.53600 D44 2.71437 0.00212 0.00000 0.16004 0.16093 2.87530 D45 0.08423 0.00011 0.00000 0.08793 0.08750 0.17173 D46 -1.59139 0.00266 0.00000 0.12447 0.12216 -1.46924 D47 2.07514 -0.00033 0.00000 0.02669 0.02300 2.09814 D48 -0.96961 0.00092 0.00000 -0.14318 -0.14143 -1.11104 Item Value Threshold Converged? Maximum Force 0.017558 0.000450 NO RMS Force 0.002512 0.000300 NO Maximum Displacement 0.382858 0.001800 NO RMS Displacement 0.085803 0.001200 NO Predicted change in Energy=-3.050155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.942645 -1.273878 0.053132 2 6 0 1.862613 -2.069304 1.182260 3 6 0 1.830636 -3.454885 1.102372 4 6 0 1.908992 -4.092496 -0.123576 5 6 0 3.916650 -3.356997 -0.856674 6 6 0 3.773836 -1.988277 -1.058104 7 1 0 2.099426 -0.204038 0.164365 8 1 0 1.449441 -1.563140 -0.868099 9 1 0 2.056848 -1.613222 2.152672 10 1 0 1.969967 -4.033244 2.014679 11 1 0 1.967464 -5.175708 -0.184700 12 1 0 1.464113 -3.593898 -0.976348 13 1 0 3.865562 -4.045768 -1.708868 14 1 0 4.471562 -3.731421 0.000138 15 1 0 3.442681 -1.627561 -2.029464 16 1 0 4.333697 -1.266114 -0.469772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383487 0.000000 3 C 2.422859 1.388251 0.000000 4 C 2.824353 2.408457 1.384065 0.000000 5 C 3.010620 3.167724 2.863372 2.260328 0.000000 6 C 2.257980 2.945941 3.254938 2.962891 1.390815 7 H 1.086973 2.138085 3.394129 3.903753 3.779680 8 H 1.084247 2.151949 2.758037 2.676405 3.050438 9 H 2.129850 1.089696 2.132141 3.368971 3.944082 10 H 3.385634 2.135768 1.089136 2.139945 3.534339 11 H 3.909151 3.395485 2.153255 1.086510 2.749289 12 H 2.582889 2.672597 2.115358 1.083391 2.466857 13 H 3.805999 4.034456 3.520388 2.518630 1.096928 14 H 3.526719 3.311594 2.875045 2.590839 1.087312 15 H 2.590831 3.606511 3.968148 3.472825 2.142669 16 H 2.447574 3.079055 3.677998 3.739984 2.166891 6 7 8 9 10 6 C 0.000000 7 H 2.735249 0.000000 8 H 2.370581 1.826369 0.000000 9 H 3.660300 2.437412 3.081641 0.000000 10 H 4.108264 4.254791 3.831811 2.425510 0.000000 11 H 3.766369 4.985656 3.712955 4.261760 2.478406 12 H 2.814165 3.632630 2.033694 3.750357 3.065152 13 H 2.159902 4.624622 3.564824 4.909197 4.178306 14 H 2.155284 4.253990 3.819488 3.866654 3.226058 15 H 1.087804 2.940007 2.307796 4.405791 4.930648 16 H 1.086784 2.553840 2.926742 3.490234 4.406442 11 12 13 14 15 11 H 0.000000 12 H 1.839074 0.000000 13 H 2.683772 2.551025 0.000000 14 H 2.896660 3.164994 1.840313 0.000000 15 H 4.262484 2.981655 2.475749 3.099049 0.000000 16 H 4.578783 3.729572 3.079122 2.513476 1.832264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414574 -1.446875 0.421939 2 6 0 -1.312928 -0.698760 -0.317873 3 6 0 -1.345757 0.687324 -0.247639 4 6 0 -0.449252 1.374250 0.552390 5 6 0 1.515128 0.727707 -0.359901 6 6 0 1.624877 -0.635760 -0.108346 7 1 0 -0.331928 -2.515118 0.238807 8 1 0 -0.118560 -1.136694 1.417808 9 1 0 -1.845351 -1.186340 -1.134101 10 1 0 -1.925530 1.233581 -0.990393 11 1 0 -0.417372 2.460278 0.546868 12 1 0 -0.129843 0.896281 1.470683 13 1 0 2.052423 1.447335 0.269940 14 1 0 1.275980 1.084755 -1.358686 15 1 0 2.101688 -0.968020 0.811204 16 1 0 1.633533 -1.363379 -0.915560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4390293 3.4540101 2.2887875 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 224.9127233991 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: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.004734 -0.002166 0.018172 Ang= -2.17 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) = -234.541049113 A.U. after 12 cycles NFock= 12 Conv=0.79D-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 0.000368187 0.003617966 -0.003730389 2 6 0.001847288 0.012318762 0.003475189 3 6 0.001092061 -0.012749771 0.002059264 4 6 0.001854915 -0.000433424 -0.000985444 5 6 -0.005331622 -0.004164344 -0.004387545 6 6 0.000854758 0.001650198 0.004300322 7 1 -0.000698665 0.000394603 -0.000754565 8 1 -0.001338807 0.000791826 0.001086367 9 1 -0.000750499 0.000102611 -0.000088926 10 1 0.000101722 -0.000160496 -0.000075822 11 1 -0.000261358 -0.000076710 -0.000312210 12 1 0.001571788 -0.003957357 -0.003628629 13 1 -0.001630853 0.004373569 0.005628805 14 1 0.000471800 0.001189419 -0.001989799 15 1 0.001740736 0.000044214 -0.000032858 16 1 0.000108550 -0.002941068 -0.000563762 ------------------------------------------------------------------- Cartesian Forces: Max 0.012749771 RMS 0.003421512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014984075 RMS 0.002041188 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04080 -0.00013 0.00749 0.01101 0.01242 Eigenvalues --- 0.01399 0.01501 0.01648 0.01880 0.02061 Eigenvalues --- 0.02308 0.02593 0.03233 0.03757 0.03927 Eigenvalues --- 0.04536 0.05013 0.05425 0.05695 0.05824 Eigenvalues --- 0.06252 0.06823 0.09265 0.12451 0.12589 Eigenvalues --- 0.13250 0.15482 0.16216 0.24041 0.30669 Eigenvalues --- 0.31177 0.32746 0.33178 0.33846 0.34955 Eigenvalues --- 0.35185 0.35322 0.36299 0.36337 0.54593 Eigenvalues --- 0.56933 0.616541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D44 D6 1 0.56895 0.50433 -0.19808 0.18993 -0.18643 D22 D42 D25 A31 D47 1 0.17204 -0.16894 0.16597 0.15103 -0.14730 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03173 -0.08358 -0.00150 -0.04080 2 R2 -0.50871 0.56895 -0.00175 -0.00013 3 R3 0.00299 0.00170 -0.00062 0.00749 4 R4 0.00329 -0.01527 0.00129 0.01101 5 R5 -0.03377 0.07072 0.00065 0.01242 6 R6 0.00005 -0.00005 -0.00107 0.01399 7 R7 0.01201 -0.06481 -0.00105 0.01501 8 R8 0.00014 0.00003 0.00032 0.01648 9 R9 -0.27885 0.50433 -0.00011 0.01880 10 R10 0.00306 0.00062 -0.00039 0.02061 11 R11 -0.01414 -0.00346 -0.00133 0.02308 12 R12 0.05345 -0.10149 -0.00064 0.02593 13 R13 -0.02305 -0.00052 -0.00067 0.03233 14 R14 0.00091 -0.00955 -0.00210 0.03757 15 R15 0.00084 0.00030 -0.00012 0.03927 16 R16 0.00099 -0.00751 0.00011 0.04536 17 R17 -0.13142 0.09001 -0.00119 0.05013 18 A1 0.02041 -0.03330 -0.00120 0.05425 19 A2 0.04074 0.03313 -0.00143 0.05695 20 A3 -0.01089 0.03547 0.00413 0.05824 21 A4 -0.02316 -0.00387 0.00234 0.06252 22 A5 0.08045 -0.14227 0.00140 0.06823 23 A6 -0.06984 0.00901 -0.00037 0.09265 24 A7 0.06171 0.01936 0.00288 0.12451 25 A8 -0.03656 -0.00416 0.00071 0.12589 26 A9 -0.02433 -0.01233 0.00159 0.13250 27 A10 0.04263 0.04735 0.00363 0.15482 28 A11 -0.01927 -0.02914 0.00003 0.16216 29 A12 -0.01929 -0.01608 0.00412 0.24041 30 A13 -0.01176 -0.00981 -0.00962 0.30669 31 A14 -0.07211 0.00947 0.01083 0.31177 32 A15 -0.05409 0.04151 -0.00325 0.32746 33 A16 0.04585 0.02101 -0.00230 0.33178 34 A17 0.08666 -0.14326 0.00539 0.33846 35 A18 0.07456 0.00868 -0.00131 0.34955 36 A19 0.03582 -0.01662 -0.00001 0.35185 37 A20 0.02005 -0.03694 0.00295 0.35322 38 A21 0.04046 -0.09710 -0.00029 0.36299 39 A22 -0.01922 0.01827 -0.00033 0.36337 40 A23 -0.00749 0.03445 0.00535 0.54593 41 A24 -0.01554 0.01106 0.00098 0.56933 42 A25 0.07140 -0.00779 0.00458 0.61654 43 A26 0.02616 -0.08839 0.000001000.00000 44 A27 -0.00186 -0.09120 0.000001000.00000 45 A28 -0.04285 0.05631 0.000001000.00000 46 A29 0.01245 0.02895 0.000001000.00000 47 A30 -0.01037 -0.01067 0.000001000.00000 48 A31 -0.05062 0.15103 0.000001000.00000 49 A32 0.01387 0.04966 0.000001000.00000 50 D1 0.10698 -0.01749 0.000001000.00000 51 D2 0.10693 -0.00583 0.000001000.00000 52 D3 0.09712 -0.00649 0.000001000.00000 53 D4 0.09708 0.00516 0.000001000.00000 54 D5 0.21261 -0.19808 0.000001000.00000 55 D6 0.21256 -0.18643 0.000001000.00000 56 D7 -0.08452 -0.01934 0.000001000.00000 57 D8 -0.09633 -0.00073 0.000001000.00000 58 D9 -0.10751 -0.01564 0.000001000.00000 59 D10 -0.03897 -0.00024 0.000001000.00000 60 D11 -0.05078 0.01836 0.000001000.00000 61 D12 -0.06196 0.00345 0.000001000.00000 62 D13 -0.09274 -0.02163 0.000001000.00000 63 D14 -0.10455 -0.00302 0.000001000.00000 64 D15 -0.11574 -0.01793 0.000001000.00000 65 D16 -0.02835 0.01117 0.000001000.00000 66 D17 -0.01188 0.01887 0.000001000.00000 67 D18 -0.02662 -0.00155 0.000001000.00000 68 D19 -0.01016 0.00614 0.000001000.00000 69 D20 -0.10802 0.01137 0.000001000.00000 70 D21 -0.09402 0.03518 0.000001000.00000 71 D22 -0.18945 0.17204 0.000001000.00000 72 D23 -0.12469 0.00530 0.000001000.00000 73 D24 -0.11069 0.02911 0.000001000.00000 74 D25 -0.20613 0.16597 0.000001000.00000 75 D26 0.11780 0.01787 0.000001000.00000 76 D27 0.12470 0.01420 0.000001000.00000 77 D28 0.13646 0.01125 0.000001000.00000 78 D29 0.18440 0.00278 0.000001000.00000 79 D30 0.19131 -0.00089 0.000001000.00000 80 D31 0.20306 -0.00384 0.000001000.00000 81 D32 0.07887 0.03180 0.000001000.00000 82 D33 0.08578 0.02812 0.000001000.00000 83 D34 0.09753 0.02518 0.000001000.00000 84 D35 0.02761 -0.11398 0.000001000.00000 85 D36 -0.10193 0.01581 0.000001000.00000 86 D37 0.01058 -0.01378 0.000001000.00000 87 D38 -0.04894 0.07325 0.000001000.00000 88 D39 0.06114 -0.12045 0.000001000.00000 89 D40 0.05033 -0.06227 0.000001000.00000 90 D41 -0.00919 0.02476 0.000001000.00000 91 D42 0.10089 -0.16894 0.000001000.00000 92 D43 -0.06115 0.10290 0.000001000.00000 93 D44 -0.12067 0.18993 0.000001000.00000 94 D45 -0.01059 -0.00377 0.000001000.00000 95 D46 -0.05568 0.01483 0.000001000.00000 96 D47 0.04786 -0.14730 0.000001000.00000 97 D48 0.11596 -0.06235 0.000001000.00000 RFO step: Lambda0=5.473432254D-05 Lambda=-3.16847572D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10163373 RMS(Int)= 0.00751321 Iteration 2 RMS(Cart)= 0.00749007 RMS(Int)= 0.00278033 Iteration 3 RMS(Cart)= 0.00003489 RMS(Int)= 0.00278018 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00278018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61441 0.00380 0.00000 0.00009 -0.00002 2.61439 R2 4.26696 0.00111 0.00000 -0.01407 -0.01298 4.25398 R3 2.05408 0.00021 0.00000 0.00050 0.00050 2.05458 R4 2.04893 -0.00053 0.00000 -0.00232 -0.00232 2.04661 R5 2.62341 0.01498 0.00000 0.02673 0.02784 2.65125 R6 2.05923 -0.00017 0.00000 -0.00078 -0.00078 2.05844 R7 2.61550 0.00304 0.00000 -0.00309 -0.00181 2.61369 R8 2.05817 0.00003 0.00000 0.00018 0.00018 2.05835 R9 4.27140 -0.00179 0.00000 0.04672 0.04117 4.31257 R10 2.05321 0.00008 0.00000 0.00051 0.00051 2.05372 R11 2.04731 0.00121 0.00000 -0.00576 -0.00492 2.04240 R12 2.62826 0.00032 0.00000 -0.00715 -0.00808 2.62018 R13 2.07289 -0.00479 0.00000 -0.01162 -0.01059 2.06230 R14 2.05472 -0.00174 0.00000 -0.00451 -0.00451 2.05021 R15 2.05565 -0.00049 0.00000 -0.00241 -0.00241 2.05324 R16 2.05372 -0.00221 0.00000 -0.00440 -0.00440 2.04932 R17 4.82074 -0.00334 0.00000 -0.19707 -0.19449 4.62625 A1 1.84073 -0.00379 0.00000 -0.02820 -0.02867 1.81205 A2 2.08370 0.00037 0.00000 0.00524 0.00611 2.08981 A3 2.11033 0.00025 0.00000 -0.00176 -0.00266 2.10767 A4 1.81810 0.00223 0.00000 -0.00089 0.00090 1.81900 A5 1.43674 0.00177 0.00000 0.03019 0.02853 1.46527 A6 1.99889 -0.00060 0.00000 -0.00281 -0.00277 1.99612 A7 2.12728 0.00072 0.00000 0.00885 0.00571 2.13299 A8 2.06674 -0.00037 0.00000 -0.00094 0.00085 2.06759 A9 2.06359 -0.00044 0.00000 -0.00918 -0.00816 2.05543 A10 2.10536 0.00005 0.00000 0.02147 0.01966 2.12502 A11 2.07015 -0.00002 0.00000 -0.01276 -0.01229 2.05785 A12 2.08297 -0.00018 0.00000 -0.00917 -0.00844 2.07453 A13 1.75958 -0.00218 0.00000 0.02081 0.02040 1.77998 A14 2.10849 0.00054 0.00000 -0.00824 -0.00822 2.10027 A15 2.05099 0.00138 0.00000 0.02518 0.02654 2.07752 A16 1.83212 0.00059 0.00000 -0.00216 -0.00245 1.82967 A17 1.53047 0.00081 0.00000 -0.03170 -0.03456 1.49592 A18 2.02266 -0.00149 0.00000 -0.01084 -0.01072 2.01194 A19 1.85042 0.00234 0.00000 0.04338 0.03336 1.88377 A20 1.57708 -0.00082 0.00000 0.00470 0.00719 1.58427 A21 1.65657 0.00000 0.00000 -0.04821 -0.04419 1.61238 A22 2.09513 0.00114 0.00000 -0.00346 -0.00219 2.09294 A23 2.10066 -0.00172 0.00000 -0.00254 -0.00092 2.09975 A24 2.00396 -0.00010 0.00000 0.00525 0.00403 2.00799 A25 1.90008 0.00281 0.00000 0.02973 0.02020 1.92028 A26 1.65857 -0.00042 0.00000 -0.05244 -0.05094 1.60762 A27 1.51189 -0.00062 0.00000 0.05042 0.05747 1.56936 A28 2.07935 -0.00064 0.00000 0.00928 0.01139 2.09074 A29 2.12074 -0.00074 0.00000 -0.02346 -0.02524 2.09549 A30 2.00411 0.00061 0.00000 0.00178 0.00197 2.00608 A31 1.32631 -0.00121 0.00000 0.11224 0.11273 1.43904 A32 1.27609 0.00201 0.00000 0.07813 0.07260 1.34868 D1 -0.96458 0.00114 0.00000 -0.02847 -0.02457 -0.98915 D2 1.93158 0.00068 0.00000 -0.03581 -0.03321 1.89838 D3 -2.99914 0.00096 0.00000 -0.00875 -0.00742 -3.00657 D4 -0.10297 0.00049 0.00000 -0.01609 -0.01606 -0.11903 D5 0.61026 0.00106 0.00000 -0.00969 -0.00840 0.60186 D6 -2.77676 0.00060 0.00000 -0.01703 -0.01703 -2.79379 D7 0.57712 0.00078 0.00000 0.18990 0.18856 0.76568 D8 2.72624 0.00080 0.00000 0.18552 0.18375 2.90999 D9 -1.55596 0.00138 0.00000 0.19210 0.18910 -1.36686 D10 2.78515 0.00043 0.00000 0.18087 0.18155 2.96669 D11 -1.34892 0.00045 0.00000 0.17649 0.17674 -1.17218 D12 0.65207 0.00104 0.00000 0.18308 0.18209 0.83416 D13 -1.51792 0.00011 0.00000 0.18455 0.18504 -1.33287 D14 0.63120 0.00013 0.00000 0.18016 0.18024 0.81144 D15 2.63219 0.00072 0.00000 0.18675 0.18558 2.81778 D16 0.02570 0.00008 0.00000 -0.02290 -0.02116 0.00454 D17 2.92876 -0.00063 0.00000 -0.02640 -0.02750 2.90126 D18 -2.87090 0.00053 0.00000 -0.01668 -0.01378 -2.88468 D19 0.03217 -0.00018 0.00000 -0.02017 -0.02012 0.01205 D20 1.04779 -0.00068 0.00000 -0.03149 -0.03547 1.01232 D21 3.05222 -0.00130 0.00000 -0.02271 -0.02744 3.02478 D22 -0.57627 -0.00076 0.00000 -0.01167 -0.01257 -0.58884 D23 -1.85354 0.00001 0.00000 -0.02753 -0.02860 -1.88214 D24 0.15089 -0.00061 0.00000 -0.01875 -0.02058 0.13032 D25 2.80559 -0.00007 0.00000 -0.00770 -0.00571 2.79988 D26 -1.15343 0.00073 0.00000 0.20814 0.20727 -0.94616 D27 3.00896 -0.00062 0.00000 0.20224 0.20030 -3.07392 D28 1.00269 -0.00044 0.00000 0.19877 0.19752 1.20021 D29 2.92685 0.00090 0.00000 0.20852 0.20789 3.13474 D30 0.80606 -0.00045 0.00000 0.20262 0.20091 1.00698 D31 -1.20021 -0.00027 0.00000 0.19915 0.19813 -1.00208 D32 0.89871 0.00218 0.00000 0.22879 0.22840 1.12712 D33 -1.22208 0.00083 0.00000 0.22289 0.22143 -1.00064 D34 3.05484 0.00101 0.00000 0.21942 0.21865 -3.00970 D35 2.19230 -0.00269 0.00000 -0.02536 -0.03550 2.15681 D36 -1.41236 -0.00166 0.00000 -0.01477 -0.02134 -1.43370 D37 0.30974 0.00002 0.00000 -0.20789 -0.21103 0.09871 D38 -1.56214 -0.00105 0.00000 -0.16715 -0.16655 -1.72869 D39 2.01747 0.00081 0.00000 -0.13519 -0.13722 1.88024 D40 2.05503 0.00097 0.00000 -0.17584 -0.18157 1.87346 D41 0.18316 -0.00011 0.00000 -0.13510 -0.13709 0.04606 D42 -2.52042 0.00175 0.00000 -0.10315 -0.10777 -2.62819 D43 -1.53600 -0.00079 0.00000 -0.17645 -0.17821 -1.71421 D44 2.87530 -0.00187 0.00000 -0.13571 -0.13373 2.74157 D45 0.17173 -0.00001 0.00000 -0.10376 -0.10441 0.06732 D46 -1.46924 -0.00229 0.00000 -0.08423 -0.08332 -1.55256 D47 2.09814 -0.00020 0.00000 -0.08188 -0.08540 2.01274 D48 -1.11104 0.00060 0.00000 0.16610 0.16827 -0.94277 Item Value Threshold Converged? Maximum Force 0.014984 0.000450 NO RMS Force 0.002041 0.000300 NO Maximum Displacement 0.345764 0.001800 NO RMS Displacement 0.102113 0.001200 NO Predicted change in Energy=-2.944657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915974 -1.267731 0.006220 2 6 0 1.837152 -2.033962 1.155431 3 6 0 1.837131 -3.436511 1.120588 4 6 0 1.921624 -4.135059 -0.070156 5 6 0 3.883619 -3.356856 -0.937926 6 6 0 3.812023 -1.972849 -0.981351 7 1 0 2.039937 -0.190375 0.083814 8 1 0 1.449336 -1.598780 -0.913338 9 1 0 2.014458 -1.550174 2.115143 10 1 0 2.002773 -3.969695 2.055845 11 1 0 2.028953 -5.216518 -0.065690 12 1 0 1.459910 -3.720798 -0.955207 13 1 0 3.728917 -3.938701 -1.848153 14 1 0 4.471133 -3.850890 -0.171233 15 1 0 3.559565 -1.474334 -1.913175 16 1 0 4.393628 -1.376717 -0.286801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383477 0.000000 3 C 2.439598 1.402981 0.000000 4 C 2.868351 2.433888 1.383106 0.000000 5 C 3.021173 3.212510 2.903780 2.282115 0.000000 6 C 2.251109 2.910273 3.234293 3.013143 1.386538 7 H 1.087236 2.142031 3.413712 3.949460 3.803908 8 H 1.083020 2.149323 2.768482 2.714171 3.002861 9 H 2.130030 1.089282 2.139825 3.386116 4.009874 10 H 3.392507 2.141316 1.089232 2.133966 3.588289 11 H 3.951058 3.414175 2.147668 1.086781 2.767477 12 H 2.673925 2.728099 2.128859 1.080790 2.450942 13 H 3.722841 4.028439 3.555907 2.542860 1.091325 14 H 3.637725 3.463975 2.962850 2.567287 1.084924 15 H 2.535381 3.563177 4.002579 3.627537 2.144764 16 H 2.497301 3.007919 3.571999 3.710281 2.145931 6 7 8 9 10 6 C 0.000000 7 H 2.729850 0.000000 8 H 2.393082 1.823931 0.000000 9 H 3.605297 2.444586 3.081140 0.000000 10 H 4.060214 4.263044 3.839736 2.420276 0.000000 11 H 3.813025 5.028378 3.760651 4.265949 2.460928 12 H 2.930604 3.725571 2.122458 3.800814 3.069704 13 H 2.150075 4.542587 3.397882 4.934789 4.268692 14 H 2.148896 4.401719 3.841091 4.068914 3.326679 15 H 1.086530 2.818826 2.338425 4.315142 4.939994 16 H 1.084453 2.661696 3.018397 3.385244 4.234113 11 12 13 14 15 11 H 0.000000 12 H 1.830909 0.000000 13 H 2.774864 2.448106 0.000000 14 H 2.800058 3.114322 1.835935 0.000000 15 H 4.445213 3.220692 2.471035 3.084370 0.000000 16 H 4.514937 3.814208 3.073014 2.478083 1.830377 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406437 -1.448492 0.463620 2 6 0 -1.309350 -0.724333 -0.294240 3 6 0 -1.347638 0.677978 -0.273879 4 6 0 -0.477057 1.418693 0.504844 5 6 0 1.555697 0.728637 -0.269613 6 6 0 1.598000 -0.654612 -0.184052 7 1 0 -0.325550 -2.523729 0.324316 8 1 0 -0.099971 -1.100374 1.442304 9 1 0 -1.841463 -1.234941 -1.095908 10 1 0 -1.916303 1.183799 -1.053105 11 1 0 -0.453023 2.502076 0.422401 12 1 0 -0.158091 1.021231 1.457940 13 1 0 2.064351 1.336191 0.480813 14 1 0 1.405617 1.213520 -1.228479 15 1 0 2.101442 -1.128479 0.654128 16 1 0 1.543693 -1.256520 -1.084493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3646761 3.4523914 2.2549673 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 224.1121478104 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= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001865 0.002730 0.000693 Ang= 0.39 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) = -234.543503148 A.U. after 14 cycles NFock= 14 Conv=0.40D-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 -0.000200454 0.000729960 -0.001210615 2 6 0.001148230 0.002198246 0.001385259 3 6 0.001601560 -0.002601568 0.001316652 4 6 0.000400522 0.000542476 0.001129462 5 6 -0.003036623 -0.003033757 -0.002522003 6 6 0.001436669 0.001648666 0.001680668 7 1 -0.000144070 0.000130657 -0.000225585 8 1 -0.001062658 -0.000228244 -0.000213996 9 1 -0.000503193 0.000090934 0.000051618 10 1 -0.000076306 -0.000035668 0.000020513 11 1 0.000029266 -0.000078358 -0.000326181 12 1 0.000283762 -0.000923760 -0.003609412 13 1 -0.000539289 0.001556645 0.003118948 14 1 0.000097355 0.000523057 -0.000388425 15 1 0.000506364 -0.000189293 -0.000197699 16 1 0.000058865 -0.000329995 -0.000009205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003609412 RMS 0.001325075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002803821 RMS 0.000665931 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03928 0.00159 0.00727 0.01204 0.01250 Eigenvalues --- 0.01447 0.01529 0.01624 0.01839 0.02060 Eigenvalues --- 0.02401 0.02554 0.03209 0.03889 0.03944 Eigenvalues --- 0.04494 0.05084 0.05448 0.05717 0.05987 Eigenvalues --- 0.06223 0.06848 0.09328 0.12477 0.12584 Eigenvalues --- 0.13260 0.15562 0.16222 0.24611 0.31235 Eigenvalues --- 0.31465 0.32778 0.33192 0.34001 0.34960 Eigenvalues --- 0.35186 0.35348 0.36300 0.36339 0.54727 Eigenvalues --- 0.56995 0.618051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D44 D6 1 0.57066 0.50209 -0.20118 0.18889 -0.18640 D22 D25 D42 A31 A17 1 0.18468 0.17508 -0.15376 0.15010 -0.14264 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02937 -0.07807 -0.00078 -0.03928 2 R2 -0.50030 0.57066 -0.00084 0.00159 3 R3 0.00300 0.00179 -0.00009 0.00727 4 R4 0.00354 -0.01130 0.00030 0.01204 5 R5 -0.03299 0.06193 0.00010 0.01250 6 R6 0.00012 0.00019 -0.00058 0.01447 7 R7 0.01805 -0.06875 -0.00051 0.01529 8 R8 0.00013 0.00009 0.00042 0.01624 9 R9 -0.29263 0.50209 -0.00048 0.01839 10 R10 0.00307 0.00131 0.00005 0.02060 11 R11 -0.00942 0.00767 -0.00103 0.02401 12 R12 0.05545 -0.09849 -0.00086 0.02554 13 R13 -0.01555 -0.01113 -0.00077 0.03209 14 R14 0.00132 -0.00966 0.00101 0.03889 15 R15 0.00108 0.00108 0.00055 0.03944 16 R16 0.00139 -0.00552 0.00073 0.04494 17 R17 -0.11594 0.09356 0.00056 0.05084 18 A1 0.02431 -0.03236 -0.00075 0.05448 19 A2 0.04273 0.02925 0.00005 0.05717 20 A3 -0.01399 0.03720 0.00181 0.05987 21 A4 -0.02370 -0.00796 -0.00039 0.06223 22 A5 0.07814 -0.13942 0.00074 0.06848 23 A6 -0.06864 0.01161 -0.00038 0.09328 24 A7 0.05828 0.02273 0.00083 0.12477 25 A8 -0.03524 -0.00623 -0.00005 0.12584 26 A9 -0.02198 -0.01284 0.00127 0.13260 27 A10 0.04750 0.04271 0.00204 0.15562 28 A11 -0.02221 -0.02541 -0.00036 0.16222 29 A12 -0.02144 -0.01446 0.00330 0.24611 30 A13 -0.01537 -0.02120 -0.00094 0.31235 31 A14 -0.07241 0.00729 0.00169 0.31465 32 A15 -0.04842 0.05932 -0.00100 0.32778 33 A16 0.04720 0.02267 -0.00029 0.33192 34 A17 0.08732 -0.14264 0.00125 0.34001 35 A18 0.07323 -0.00379 0.00038 0.34960 36 A19 0.03489 -0.00976 -0.00017 0.35186 37 A20 0.02516 -0.03721 0.00042 0.35348 38 A21 0.03911 -0.08830 -0.00005 0.36300 39 A22 -0.02521 0.02748 0.00008 0.36339 40 A23 -0.00451 0.02482 0.00158 0.54727 41 A24 -0.01329 0.00421 0.00047 0.56995 42 A25 0.07123 -0.02102 0.00209 0.61805 43 A26 0.02164 -0.07542 0.000001000.00000 44 A27 0.00296 -0.09669 0.000001000.00000 45 A28 -0.03897 0.05003 0.000001000.00000 46 A29 0.00590 0.04479 0.000001000.00000 47 A30 -0.01128 -0.01203 0.000001000.00000 48 A31 -0.05985 0.15010 0.000001000.00000 49 A32 0.00359 0.05053 0.000001000.00000 50 D1 0.11159 -0.02516 0.000001000.00000 51 D2 0.11276 -0.01038 0.000001000.00000 52 D3 0.10019 -0.00669 0.000001000.00000 53 D4 0.10136 0.00810 0.000001000.00000 54 D5 0.21572 -0.20118 0.000001000.00000 55 D6 0.21689 -0.18640 0.000001000.00000 56 D7 -0.10482 -0.01380 0.000001000.00000 57 D8 -0.11790 0.00086 0.000001000.00000 58 D9 -0.12874 -0.01622 0.000001000.00000 59 D10 -0.05563 -0.00025 0.000001000.00000 60 D11 -0.06872 0.01441 0.000001000.00000 61 D12 -0.07955 -0.00267 0.000001000.00000 62 D13 -0.10834 -0.02034 0.000001000.00000 63 D14 -0.12143 -0.00568 0.000001000.00000 64 D15 -0.13226 -0.02276 0.000001000.00000 65 D16 -0.02576 0.01188 0.000001000.00000 66 D17 -0.01124 0.02276 0.000001000.00000 67 D18 -0.02498 -0.00367 0.000001000.00000 68 D19 -0.01046 0.00721 0.000001000.00000 69 D20 -0.11258 0.01999 0.000001000.00000 70 D21 -0.10134 0.03658 0.000001000.00000 71 D22 -0.19471 0.18468 0.000001000.00000 72 D23 -0.12725 0.01039 0.000001000.00000 73 D24 -0.11601 0.02698 0.000001000.00000 74 D25 -0.20937 0.17508 0.000001000.00000 75 D26 0.09717 0.01152 0.000001000.00000 76 D27 0.10684 -0.00135 0.000001000.00000 77 D28 0.11749 -0.00059 0.000001000.00000 78 D29 0.16493 0.00317 0.000001000.00000 79 D30 0.17460 -0.00970 0.000001000.00000 80 D31 0.18525 -0.00893 0.000001000.00000 81 D32 0.06472 0.04286 0.000001000.00000 82 D33 0.07439 0.02999 0.000001000.00000 83 D34 0.08504 0.03075 0.000001000.00000 84 D35 0.01961 -0.12707 0.000001000.00000 85 D36 -0.10555 0.01559 0.000001000.00000 86 D37 0.01232 -0.00020 0.000001000.00000 87 D38 -0.04354 0.08345 0.000001000.00000 88 D39 0.06669 -0.11364 0.000001000.00000 89 D40 0.05497 -0.04032 0.000001000.00000 90 D41 -0.00088 0.04333 0.000001000.00000 91 D42 0.10934 -0.15376 0.000001000.00000 92 D43 -0.05833 0.10524 0.000001000.00000 93 D44 -0.11418 0.18889 0.000001000.00000 94 D45 -0.00396 -0.00820 0.000001000.00000 95 D46 -0.05959 0.00438 0.000001000.00000 96 D47 0.04565 -0.13855 0.000001000.00000 97 D48 0.10627 -0.04885 0.000001000.00000 RFO step: Lambda0=1.535861235D-05 Lambda=-7.16335787D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03449870 RMS(Int)= 0.00080487 Iteration 2 RMS(Cart)= 0.00095665 RMS(Int)= 0.00036895 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00036894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61439 0.00140 0.00000 0.00014 0.00027 2.61466 R2 4.25398 0.00053 0.00000 0.00216 0.00217 4.25615 R3 2.05458 0.00010 0.00000 0.00017 0.00017 2.05475 R4 2.04661 0.00071 0.00000 0.00177 0.00177 2.04838 R5 2.65125 0.00280 0.00000 0.00524 0.00541 2.65666 R6 2.05844 0.00001 0.00000 -0.00034 -0.00034 2.05810 R7 2.61369 0.00118 0.00000 -0.00015 -0.00011 2.61358 R8 2.05835 0.00002 0.00000 -0.00024 -0.00024 2.05811 R9 4.31257 -0.00114 0.00000 0.00994 0.00935 4.32192 R10 2.05372 0.00008 0.00000 0.00109 0.00109 2.05481 R11 2.04240 0.00241 0.00000 0.01127 0.01131 2.05371 R12 2.62018 0.00114 0.00000 -0.00046 -0.00063 2.61955 R13 2.06230 -0.00245 0.00000 -0.01413 -0.01388 2.04842 R14 2.05021 -0.00046 0.00000 -0.00280 -0.00280 2.04741 R15 2.05324 -0.00004 0.00000 0.00007 0.00007 2.05332 R16 2.04932 -0.00016 0.00000 -0.00049 -0.00049 2.04883 R17 4.62625 -0.00148 0.00000 -0.09249 -0.09218 4.53407 A1 1.81205 -0.00096 0.00000 -0.01469 -0.01488 1.79717 A2 2.08981 0.00004 0.00000 0.00476 0.00486 2.09467 A3 2.10767 0.00000 0.00000 -0.00619 -0.00626 2.10141 A4 1.81900 0.00032 0.00000 -0.00316 -0.00289 1.81610 A5 1.46527 0.00090 0.00000 0.01965 0.01949 1.48477 A6 1.99612 -0.00011 0.00000 0.00108 0.00108 1.99720 A7 2.13299 -0.00006 0.00000 -0.00652 -0.00708 2.12591 A8 2.06759 0.00003 0.00000 0.00402 0.00430 2.07188 A9 2.05543 0.00007 0.00000 0.00586 0.00603 2.06146 A10 2.12502 -0.00009 0.00000 0.00253 0.00184 2.12686 A11 2.05785 0.00007 0.00000 0.00192 0.00218 2.06003 A12 2.07453 0.00004 0.00000 -0.00047 -0.00026 2.07427 A13 1.77998 -0.00070 0.00000 -0.00697 -0.00649 1.77349 A14 2.10027 -0.00006 0.00000 -0.00337 -0.00340 2.09687 A15 2.07752 0.00107 0.00000 0.03457 0.03423 2.11176 A16 1.82967 -0.00004 0.00000 -0.00381 -0.00420 1.82547 A17 1.49592 0.00016 0.00000 -0.01933 -0.01953 1.47639 A18 2.01194 -0.00070 0.00000 -0.01662 -0.01673 1.99520 A19 1.88377 0.00078 0.00000 0.01721 0.01593 1.89971 A20 1.58427 -0.00013 0.00000 -0.00064 -0.00060 1.58367 A21 1.61238 -0.00022 0.00000 -0.00655 -0.00577 1.60661 A22 2.09294 0.00035 0.00000 0.00443 0.00485 2.09779 A23 2.09975 -0.00047 0.00000 -0.00968 -0.00974 2.09001 A24 2.00799 -0.00008 0.00000 0.00072 0.00051 2.00850 A25 1.92028 -0.00005 0.00000 -0.01351 -0.01492 1.90536 A26 1.60762 0.00034 0.00000 -0.02087 -0.02062 1.58701 A27 1.56936 0.00007 0.00000 0.01861 0.01935 1.58871 A28 2.09074 -0.00050 0.00000 -0.00273 -0.00284 2.08791 A29 2.09549 0.00022 0.00000 0.00967 0.00970 2.10520 A30 2.00608 0.00013 0.00000 0.00046 0.00049 2.00657 A31 1.43904 -0.00088 0.00000 0.04210 0.04183 1.48087 A32 1.34868 0.00103 0.00000 0.03133 0.03089 1.37957 D1 -0.98915 -0.00030 0.00000 -0.02546 -0.02505 -1.01420 D2 1.89838 -0.00005 0.00000 -0.00913 -0.00881 1.88957 D3 -3.00657 -0.00001 0.00000 -0.01300 -0.01284 -3.01941 D4 -0.11903 0.00023 0.00000 0.00334 0.00340 -0.11563 D5 0.60186 0.00020 0.00000 -0.01246 -0.01235 0.58951 D6 -2.79379 0.00044 0.00000 0.00387 0.00389 -2.78991 D7 0.76568 0.00066 0.00000 0.08419 0.08375 0.84943 D8 2.90999 0.00026 0.00000 0.06787 0.06777 2.97776 D9 -1.36686 0.00040 0.00000 0.06874 0.06846 -1.29840 D10 2.96669 0.00039 0.00000 0.08084 0.08068 3.04737 D11 -1.17218 -0.00001 0.00000 0.06452 0.06470 -1.10748 D12 0.83416 0.00013 0.00000 0.06539 0.06539 0.89954 D13 -1.33287 0.00049 0.00000 0.08650 0.08632 -1.24655 D14 0.81144 0.00008 0.00000 0.07017 0.07034 0.88178 D15 2.81778 0.00022 0.00000 0.07105 0.07102 2.88880 D16 0.00454 0.00004 0.00000 -0.01305 -0.01277 -0.00824 D17 2.90126 0.00015 0.00000 0.00542 0.00546 2.90673 D18 -2.88468 -0.00020 0.00000 -0.02903 -0.02870 -2.91337 D19 0.01205 -0.00009 0.00000 -0.01056 -0.01046 0.00159 D20 1.01232 0.00031 0.00000 0.00353 0.00314 1.01546 D21 3.02478 -0.00029 0.00000 -0.00823 -0.00867 3.01611 D22 -0.58884 0.00027 0.00000 0.02207 0.02231 -0.56653 D23 -1.88214 0.00019 0.00000 -0.01544 -0.01557 -1.89772 D24 0.13032 -0.00041 0.00000 -0.02720 -0.02738 0.10294 D25 2.79988 0.00015 0.00000 0.00310 0.00360 2.80348 D26 -0.94616 -0.00023 0.00000 0.05869 0.05890 -0.88726 D27 -3.07392 -0.00072 0.00000 0.05044 0.05034 -3.02358 D28 1.20021 -0.00063 0.00000 0.04997 0.05005 1.25026 D29 3.13474 0.00020 0.00000 0.06761 0.06770 -3.08075 D30 1.00698 -0.00030 0.00000 0.05936 0.05914 1.06612 D31 -1.00208 -0.00020 0.00000 0.05890 0.05885 -0.94323 D32 1.12712 0.00088 0.00000 0.08994 0.09000 1.21711 D33 -1.00064 0.00038 0.00000 0.08169 0.08144 -0.91921 D34 -3.00970 0.00048 0.00000 0.08123 0.08114 -2.92856 D35 2.15681 -0.00108 0.00000 -0.03575 -0.03707 2.11974 D36 -1.43370 -0.00041 0.00000 -0.00433 -0.00525 -1.43895 D37 0.09871 -0.00022 0.00000 -0.07684 -0.07687 0.02184 D38 -1.72869 -0.00036 0.00000 -0.03967 -0.03947 -1.76816 D39 1.88024 -0.00005 0.00000 -0.05769 -0.05780 1.82244 D40 1.87346 0.00029 0.00000 -0.06438 -0.06481 1.80865 D41 0.04606 0.00015 0.00000 -0.02721 -0.02741 0.01865 D42 -2.62819 0.00046 0.00000 -0.04523 -0.04575 -2.67394 D43 -1.71421 -0.00025 0.00000 -0.07575 -0.07571 -1.78992 D44 2.74157 -0.00039 0.00000 -0.03859 -0.03831 2.70326 D45 0.06732 -0.00008 0.00000 -0.05660 -0.05664 0.01068 D46 -1.55256 -0.00050 0.00000 -0.03547 -0.03551 -1.58808 D47 2.01274 0.00012 0.00000 -0.02204 -0.02251 1.99023 D48 -0.94277 0.00040 0.00000 0.06085 0.06141 -0.88136 Item Value Threshold Converged? Maximum Force 0.002804 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.118136 0.001800 NO RMS Displacement 0.034479 0.001200 NO Predicted change in Energy=-4.020550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.907846 -1.275297 -0.011889 2 6 0 1.842352 -2.023150 1.150366 3 6 0 1.851204 -3.428797 1.128455 4 6 0 1.916157 -4.140071 -0.055899 5 6 0 3.864530 -3.353462 -0.959087 6 6 0 3.834566 -1.967608 -0.950571 7 1 0 2.013783 -0.194485 0.042009 8 1 0 1.443553 -1.635394 -0.922780 9 1 0 2.008085 -1.523704 2.103900 10 1 0 2.022016 -3.954246 2.067004 11 1 0 2.039011 -5.220320 -0.038020 12 1 0 1.460229 -3.756506 -0.964792 13 1 0 3.674747 -3.897229 -1.877407 14 1 0 4.462995 -3.882758 -0.227284 15 1 0 3.602594 -1.429695 -1.865705 16 1 0 4.412464 -1.407228 -0.224287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383621 0.000000 3 C 2.437449 1.405847 0.000000 4 C 2.865123 2.437596 1.383049 0.000000 5 C 3.007418 3.210721 2.901205 2.287063 0.000000 6 C 2.252258 2.895848 3.223531 3.033203 1.386204 7 H 1.087329 2.145194 3.415783 3.948008 3.795602 8 H 1.083957 2.146469 2.755003 2.692256 2.968873 9 H 2.132678 1.089101 2.146039 3.393899 4.021976 10 H 3.392874 2.145143 1.089103 2.133648 3.593470 11 H 3.947289 3.416553 2.146040 1.087360 2.768762 12 H 2.695326 2.761238 2.154516 1.086775 2.437856 13 H 3.671052 4.004654 3.546822 2.543522 1.083980 14 H 3.657052 3.496260 2.977509 2.565533 1.083444 15 H 2.516474 3.542220 4.003595 3.669551 2.142766 16 H 2.517067 2.979011 3.532238 3.705176 2.151276 6 7 8 9 10 6 C 0.000000 7 H 2.728449 0.000000 8 H 2.414142 1.825432 0.000000 9 H 3.586485 2.453212 3.080903 0.000000 10 H 4.042007 4.270419 3.827597 2.430862 0.000000 11 H 3.825820 5.026535 3.740196 4.272440 2.456493 12 H 2.972850 3.742735 2.121593 3.834374 3.089740 13 H 2.146627 4.489240 3.317444 4.925666 4.277049 14 H 2.141463 4.435596 3.827713 4.126273 3.350708 15 H 1.086569 2.772983 2.364926 4.278908 4.933334 16 H 1.084195 2.700987 3.058494 3.348889 4.177506 11 12 13 14 15 11 H 0.000000 12 H 1.826649 0.000000 13 H 2.794556 2.399325 0.000000 14 H 2.774993 3.094586 1.828784 0.000000 15 H 4.489327 3.288681 2.468617 3.072822 0.000000 16 H 4.495291 3.844886 3.078496 2.476047 1.830478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383753 -1.441895 0.487781 2 6 0 -1.292756 -0.749230 -0.292178 3 6 0 -1.350356 0.655437 -0.291985 4 6 0 -0.508467 1.420505 0.494601 5 6 0 1.549030 0.744183 -0.240215 6 6 0 1.600065 -0.640872 -0.216134 7 1 0 -0.286033 -2.519615 0.381693 8 1 0 -0.088737 -1.058299 1.457720 9 1 0 -1.820783 -1.284397 -1.080165 10 1 0 -1.922049 1.144354 -1.079559 11 1 0 -0.495317 2.502558 0.388118 12 1 0 -0.166993 1.061846 1.461989 13 1 0 2.032716 1.321185 0.539611 14 1 0 1.424984 1.261248 -1.184199 15 1 0 2.112755 -1.145437 0.598235 16 1 0 1.526884 -1.212206 -1.134666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3529793 3.4579836 2.2607226 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 224.1031781356 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= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.002121 0.000865 -0.006391 Ang= 0.78 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) = -234.543810189 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 -0.000339051 0.000588650 -0.000270969 2 6 0.000004909 0.000682392 0.000457030 3 6 -0.000909596 -0.000164148 -0.000400873 4 6 0.001136310 -0.000239606 -0.001740220 5 6 0.000708090 0.000469083 0.001607997 6 6 -0.001578967 0.000898130 -0.000824912 7 1 -0.000167625 0.000041544 0.000065018 8 1 -0.000022741 0.000200765 -0.000140388 9 1 0.000243081 -0.000166862 0.000000915 10 1 0.000150669 -0.000139379 -0.000200108 11 1 -0.000044987 0.000017231 0.000236877 12 1 0.000785544 -0.000318042 0.001807617 13 1 -0.000714479 -0.000476875 -0.001314117 14 1 -0.000127958 -0.000729269 0.000631960 15 1 0.000411892 0.000174390 -0.000025828 16 1 0.000464909 -0.000838004 0.000110001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001807617 RMS 0.000688298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001668388 RMS 0.000370762 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03728 -0.00008 0.00762 0.01185 0.01266 Eigenvalues --- 0.01440 0.01487 0.01644 0.01844 0.02115 Eigenvalues --- 0.02414 0.02598 0.03223 0.03895 0.03979 Eigenvalues --- 0.04537 0.05027 0.05480 0.05657 0.05907 Eigenvalues --- 0.06287 0.06867 0.09340 0.12504 0.12640 Eigenvalues --- 0.13268 0.15506 0.16211 0.24769 0.31374 Eigenvalues --- 0.31542 0.32782 0.33196 0.33965 0.34967 Eigenvalues --- 0.35187 0.35358 0.36300 0.36340 0.54738 Eigenvalues --- 0.56993 0.617601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D44 D6 1 0.58045 0.48510 -0.20934 0.19350 -0.19234 D22 D25 D42 D47 A31 1 0.18505 0.18127 -0.15382 -0.14699 0.14421 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02818 -0.07419 -0.00036 -0.03728 2 R2 -0.49968 0.58045 0.00056 -0.00008 3 R3 0.00298 0.00209 -0.00027 0.00762 4 R4 0.00339 -0.00734 -0.00034 0.01185 5 R5 -0.03295 0.05921 0.00030 0.01266 6 R6 0.00014 0.00017 0.00022 0.01440 7 R7 0.01967 -0.06979 -0.00023 0.01487 8 R8 0.00014 -0.00019 -0.00031 0.01644 9 R9 -0.29621 0.48510 0.00027 0.01844 10 R10 0.00298 0.00127 -0.00054 0.02115 11 R11 -0.00874 0.00602 0.00014 0.02414 12 R12 0.05561 -0.09343 0.00068 0.02598 13 R13 -0.01322 -0.00859 0.00056 0.03223 14 R14 0.00154 -0.00677 0.00012 0.03895 15 R15 0.00106 0.00101 -0.00055 0.03979 16 R16 0.00143 -0.00526 -0.00027 0.04537 17 R17 -0.10877 0.08411 -0.00072 0.05027 18 A1 0.02709 -0.03733 0.00026 0.05480 19 A2 0.04413 0.02532 0.00027 0.05657 20 A3 -0.01495 0.04482 -0.00011 0.05907 21 A4 -0.02528 -0.00597 0.00076 0.06287 22 A5 0.07700 -0.14402 -0.00048 0.06867 23 A6 -0.06884 0.01196 0.00025 0.09340 24 A7 0.05885 0.02361 0.00010 0.12504 25 A8 -0.03570 -0.00530 0.00025 0.12640 26 A9 -0.02245 -0.01440 0.00065 0.13268 27 A10 0.05103 0.03830 0.00039 0.15506 28 A11 -0.02412 -0.02084 0.00033 0.16211 29 A12 -0.02373 -0.01614 -0.00221 0.24769 30 A13 -0.01596 -0.01817 -0.00059 0.31374 31 A14 -0.07239 0.00592 0.00069 0.31542 32 A15 -0.04721 0.05477 0.00048 0.32782 33 A16 0.04766 0.01650 -0.00023 0.33196 34 A17 0.08700 -0.13588 0.00118 0.33965 35 A18 0.07611 -0.00336 -0.00012 0.34967 36 A19 0.03463 -0.01233 0.00010 0.35187 37 A20 0.02691 -0.04272 0.00028 0.35358 38 A21 0.03785 -0.09396 -0.00003 0.36300 39 A22 -0.02827 0.02588 -0.00001 0.36340 40 A23 -0.00308 0.03352 -0.00006 0.54738 41 A24 -0.01274 0.00422 0.00056 0.56993 42 A25 0.07342 -0.02047 0.00088 0.61760 43 A26 0.02011 -0.06724 0.000001000.00000 44 A27 0.00287 -0.09406 0.000001000.00000 45 A28 -0.03574 0.04659 0.000001000.00000 46 A29 0.00358 0.03909 0.000001000.00000 47 A30 -0.01092 -0.01049 0.000001000.00000 48 A31 -0.06363 0.14421 0.000001000.00000 49 A32 -0.00022 0.05192 0.000001000.00000 50 D1 0.11215 -0.02752 0.000001000.00000 51 D2 0.11210 -0.01053 0.000001000.00000 52 D3 0.10100 -0.00541 0.000001000.00000 53 D4 0.10096 0.01159 0.000001000.00000 54 D5 0.21584 -0.20934 0.000001000.00000 55 D6 0.21580 -0.19234 0.000001000.00000 56 D7 -0.11283 -0.01646 0.000001000.00000 57 D8 -0.12584 0.00102 0.000001000.00000 58 D9 -0.13614 -0.01378 0.000001000.00000 59 D10 -0.06179 -0.00837 0.000001000.00000 60 D11 -0.07479 0.00911 0.000001000.00000 61 D12 -0.08509 -0.00569 0.000001000.00000 62 D13 -0.11505 -0.03008 0.000001000.00000 63 D14 -0.12806 -0.01260 0.000001000.00000 64 D15 -0.13835 -0.02740 0.000001000.00000 65 D16 -0.02479 0.02103 0.000001000.00000 66 D17 -0.01215 0.02529 0.000001000.00000 67 D18 -0.02292 0.00299 0.000001000.00000 68 D19 -0.01028 0.00724 0.000001000.00000 69 D20 -0.11344 0.02460 0.000001000.00000 70 D21 -0.10088 0.03492 0.000001000.00000 71 D22 -0.19694 0.18505 0.000001000.00000 72 D23 -0.12623 0.02082 0.000001000.00000 73 D24 -0.11368 0.03114 0.000001000.00000 74 D25 -0.20974 0.18127 0.000001000.00000 75 D26 0.08963 0.00402 0.000001000.00000 76 D27 0.10109 -0.00349 0.000001000.00000 77 D28 0.11145 -0.00286 0.000001000.00000 78 D29 0.15744 -0.00137 0.000001000.00000 79 D30 0.16890 -0.00889 0.000001000.00000 80 D31 0.17926 -0.00826 0.000001000.00000 81 D32 0.05715 0.03490 0.000001000.00000 82 D33 0.06861 0.02739 0.000001000.00000 83 D34 0.07896 0.02802 0.000001000.00000 84 D35 0.02101 -0.12280 0.000001000.00000 85 D36 -0.10302 0.02031 0.000001000.00000 86 D37 0.01337 0.00911 0.000001000.00000 87 D38 -0.04293 0.08402 0.000001000.00000 88 D39 0.06937 -0.10444 0.000001000.00000 89 D40 0.05678 -0.04027 0.000001000.00000 90 D41 0.00048 0.03464 0.000001000.00000 91 D42 0.11278 -0.15382 0.000001000.00000 92 D43 -0.05580 0.11859 0.000001000.00000 93 D44 -0.11210 0.19350 0.000001000.00000 94 D45 0.00020 0.00503 0.000001000.00000 95 D46 -0.06046 0.01184 0.000001000.00000 96 D47 0.04445 -0.14699 0.000001000.00000 97 D48 0.10093 -0.04541 0.000001000.00000 RFO step: Lambda0=3.477096351D-06 Lambda=-6.78268840D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09621009 RMS(Int)= 0.00675594 Iteration 2 RMS(Cart)= 0.00689829 RMS(Int)= 0.00208977 Iteration 3 RMS(Cart)= 0.00002121 RMS(Int)= 0.00208967 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00208967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61466 0.00055 0.00000 -0.00142 -0.00105 2.61362 R2 4.25615 0.00036 0.00000 0.00945 0.01066 4.26681 R3 2.05475 0.00003 0.00000 0.00064 0.00064 2.05539 R4 2.04838 0.00006 0.00000 0.00275 0.00275 2.05113 R5 2.65666 0.00092 0.00000 0.00423 0.00484 2.66150 R6 2.05810 -0.00004 0.00000 -0.00010 -0.00010 2.05800 R7 2.61358 -0.00012 0.00000 -0.00135 -0.00108 2.61250 R8 2.05811 -0.00008 0.00000 0.00016 0.00016 2.05827 R9 4.32192 -0.00085 0.00000 0.01404 0.01012 4.33204 R10 2.05481 -0.00002 0.00000 -0.00118 -0.00118 2.05363 R11 2.05371 -0.00167 0.00000 -0.01923 -0.01858 2.03513 R12 2.61955 0.00068 0.00000 -0.00385 -0.00451 2.61504 R13 2.04842 0.00135 0.00000 0.02199 0.02214 2.07057 R14 2.04741 0.00071 0.00000 0.00516 0.00516 2.05258 R15 2.05332 0.00002 0.00000 -0.00384 -0.00384 2.04948 R16 2.04883 -0.00011 0.00000 -0.00157 -0.00157 2.04727 R17 4.53407 -0.00026 0.00000 -0.16715 -0.16518 4.36889 A1 1.79717 -0.00068 0.00000 -0.03491 -0.03523 1.76194 A2 2.09467 0.00002 0.00000 0.00016 0.00007 2.09474 A3 2.10141 0.00014 0.00000 0.02182 0.02103 2.12244 A4 1.81610 0.00049 0.00000 0.00783 0.00932 1.82542 A5 1.48477 0.00013 0.00000 -0.01161 -0.01245 1.47231 A6 1.99720 -0.00011 0.00000 -0.00322 -0.00333 1.99387 A7 2.12591 0.00018 0.00000 0.00563 0.00460 2.13050 A8 2.07188 0.00007 0.00000 0.00053 0.00106 2.07294 A9 2.06146 -0.00027 0.00000 -0.00966 -0.00959 2.05187 A10 2.12686 0.00046 0.00000 0.01330 0.01201 2.13887 A11 2.06003 0.00001 0.00000 -0.00515 -0.00518 2.05485 A12 2.07427 -0.00050 0.00000 -0.01384 -0.01337 2.06090 A13 1.77349 -0.00019 0.00000 0.04485 0.04406 1.81755 A14 2.09687 0.00016 0.00000 -0.00417 -0.00440 2.09247 A15 2.11176 -0.00047 0.00000 -0.02469 -0.02344 2.08832 A16 1.82547 0.00013 0.00000 -0.01214 -0.01139 1.81409 A17 1.47639 0.00027 0.00000 -0.03142 -0.03337 1.44302 A18 1.99520 0.00022 0.00000 0.02635 0.02646 2.02166 A19 1.89971 0.00011 0.00000 -0.01612 -0.02244 1.87726 A20 1.58367 -0.00009 0.00000 0.00278 0.00327 1.58694 A21 1.60661 -0.00025 0.00000 -0.06246 -0.05857 1.54804 A22 2.09779 -0.00013 0.00000 -0.01307 -0.01247 2.08532 A23 2.09001 0.00020 0.00000 0.04101 0.04042 2.13043 A24 2.00850 0.00003 0.00000 0.00479 0.00281 2.01131 A25 1.90536 0.00040 0.00000 0.02948 0.02197 1.92733 A26 1.58701 -0.00010 0.00000 -0.02307 -0.02063 1.56638 A27 1.58871 0.00025 0.00000 0.08487 0.09120 1.67991 A28 2.08791 0.00036 0.00000 0.02905 0.02894 2.11685 A29 2.10520 -0.00081 0.00000 -0.07730 -0.07903 2.02616 A30 2.00657 0.00022 0.00000 0.01017 0.00873 2.01530 A31 1.48087 0.00024 0.00000 0.09603 0.09637 1.57724 A32 1.37957 -0.00049 0.00000 0.04555 0.04070 1.42027 D1 -1.01420 0.00025 0.00000 -0.00940 -0.00606 -1.02026 D2 1.88957 0.00010 0.00000 -0.02787 -0.02591 1.86366 D3 -3.01941 0.00013 0.00000 0.00656 0.00796 -3.01144 D4 -0.11563 -0.00002 0.00000 -0.01191 -0.01189 -0.12752 D5 0.58951 0.00004 0.00000 -0.03848 -0.03749 0.55202 D6 -2.78991 -0.00011 0.00000 -0.05694 -0.05734 -2.84724 D7 0.84943 -0.00032 0.00000 0.15418 0.15479 1.00421 D8 2.97776 0.00013 0.00000 0.18296 0.18265 -3.12278 D9 -1.29840 0.00036 0.00000 0.19473 0.19324 -1.10516 D10 3.04737 -0.00039 0.00000 0.14139 0.14259 -3.09323 D11 -1.10748 0.00006 0.00000 0.17017 0.17045 -0.93703 D12 0.89954 0.00028 0.00000 0.18194 0.18104 1.08059 D13 -1.24655 -0.00046 0.00000 0.13547 0.13629 -1.11027 D14 0.88178 -0.00002 0.00000 0.16425 0.16415 1.04593 D15 2.88880 0.00021 0.00000 0.17602 0.17474 3.06355 D16 -0.00824 0.00023 0.00000 0.00761 0.00834 0.00011 D17 2.90673 -0.00001 0.00000 -0.02314 -0.02464 2.88209 D18 -2.91337 0.00034 0.00000 0.02465 0.02660 -2.88677 D19 0.00159 0.00009 0.00000 -0.00610 -0.00638 -0.00479 D20 1.01546 -0.00008 0.00000 -0.04156 -0.04569 0.96977 D21 3.01611 0.00003 0.00000 -0.02599 -0.02960 2.98651 D22 -0.56653 -0.00018 0.00000 -0.02611 -0.02668 -0.59321 D23 -1.89772 0.00010 0.00000 -0.01170 -0.01364 -1.91136 D24 0.10294 0.00021 0.00000 0.00387 0.00245 0.10539 D25 2.80348 0.00000 0.00000 0.00375 0.00537 2.80885 D26 -0.88726 0.00019 0.00000 0.18761 0.18597 -0.70129 D27 -3.02358 0.00035 0.00000 0.20434 0.20307 -2.82051 D28 1.25026 0.00033 0.00000 0.20136 0.20133 1.45159 D29 -3.08075 0.00005 0.00000 0.17665 0.17511 -2.90564 D30 1.06612 0.00020 0.00000 0.19338 0.19221 1.25832 D31 -0.94323 0.00018 0.00000 0.19039 0.19047 -0.75276 D32 1.21711 -0.00024 0.00000 0.15718 0.15535 1.37246 D33 -0.91921 -0.00009 0.00000 0.17391 0.17244 -0.74677 D34 -2.92856 -0.00011 0.00000 0.17092 0.17071 -2.75785 D35 2.11974 0.00023 0.00000 -0.00289 -0.00940 2.11034 D36 -1.43895 0.00003 0.00000 -0.00935 -0.01328 -1.45223 D37 0.02184 0.00002 0.00000 -0.18824 -0.18814 -0.16630 D38 -1.76816 -0.00030 0.00000 -0.19295 -0.19159 -1.95975 D39 1.82244 0.00020 0.00000 -0.09902 -0.10088 1.72156 D40 1.80865 -0.00008 0.00000 -0.20182 -0.20449 1.60416 D41 0.01865 -0.00039 0.00000 -0.20652 -0.20794 -0.18929 D42 -2.67394 0.00011 0.00000 -0.11259 -0.11723 -2.79117 D43 -1.78992 0.00016 0.00000 -0.11935 -0.11807 -1.90799 D44 2.70326 -0.00015 0.00000 -0.12406 -0.12152 2.58175 D45 0.01068 0.00035 0.00000 -0.03012 -0.03081 -0.02013 D46 -1.58808 -0.00026 0.00000 -0.02522 -0.02340 -1.61148 D47 1.99023 -0.00054 0.00000 -0.11340 -0.11396 1.87626 D48 -0.88136 -0.00003 0.00000 0.13709 0.13957 -0.74180 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.323122 0.001800 NO RMS Displacement 0.096102 0.001200 NO Predicted change in Energy=-6.450355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863434 -1.273461 -0.052474 2 6 0 1.804634 -1.995164 1.125898 3 6 0 1.852518 -3.402641 1.143942 4 6 0 1.961221 -4.158002 -0.008820 5 6 0 3.845285 -3.348151 -1.033330 6 6 0 3.842400 -1.972287 -0.885205 7 1 0 1.946071 -0.189336 -0.023049 8 1 0 1.456918 -1.664391 -0.979853 9 1 0 1.963224 -1.473415 2.068582 10 1 0 2.049760 -3.890923 2.097361 11 1 0 2.139703 -5.227798 0.059533 12 1 0 1.489206 -3.817954 -0.915118 13 1 0 3.536821 -3.788334 -1.988129 14 1 0 4.440260 -3.995520 -0.395602 15 1 0 3.710730 -1.314355 -1.737266 16 1 0 4.453946 -1.578217 -0.082458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383067 0.000000 3 C 2.442322 1.408407 0.000000 4 C 2.886529 2.447442 1.382478 0.000000 5 C 3.032186 3.264521 2.952051 2.292418 0.000000 6 C 2.257898 2.863136 3.181663 3.014007 1.383817 7 H 1.087667 2.145017 3.419934 3.968721 3.821752 8 H 1.085410 2.159746 2.772817 2.723109 2.922704 9 H 2.132796 1.089048 2.142225 3.394497 4.083950 10 H 3.392288 2.144232 1.089189 2.124892 3.649622 11 H 3.965559 3.420428 2.142339 1.086734 2.763410 12 H 2.712683 2.754597 2.131715 1.076944 2.405368 13 H 3.587698 3.989123 3.577081 2.556724 1.095697 14 H 3.763957 3.641828 3.068894 2.514286 1.086176 15 H 2.500540 3.506339 4.014381 3.759606 2.156376 16 H 2.608549 2.941568 3.405879 3.588090 2.099355 6 7 8 9 10 6 C 0.000000 7 H 2.741950 0.000000 8 H 2.407131 1.824975 0.000000 9 H 3.536246 2.454398 3.096090 0.000000 10 H 3.973716 4.267158 3.844236 2.419228 0.000000 11 H 3.793423 5.042858 3.774174 4.261786 2.438866 12 H 2.990803 3.764490 2.154777 3.824137 3.065057 13 H 2.146589 4.398274 3.139068 4.928688 4.348920 14 H 2.165783 4.565830 3.830905 4.309167 3.455473 15 H 1.084537 2.705223 2.403304 4.190890 4.909368 16 H 1.083366 2.867395 3.129683 3.292667 3.985013 11 12 13 14 15 11 H 0.000000 12 H 1.833235 0.000000 13 H 2.866517 2.311917 0.000000 14 H 2.649192 3.001690 1.842626 0.000000 15 H 4.583847 3.446608 2.492739 3.085598 0.000000 16 H 4.323809 3.807812 3.058973 2.437539 1.833135 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495411 -1.415770 0.513767 2 6 0 -1.354183 -0.664052 -0.267452 3 6 0 -1.302595 0.743161 -0.293951 4 6 0 -0.394648 1.468400 0.454984 5 6 0 1.644162 0.622963 -0.164425 6 6 0 1.507638 -0.748658 -0.286772 7 1 0 -0.481251 -2.499212 0.419040 8 1 0 -0.118970 -1.046425 1.462445 9 1 0 -1.919588 -1.162490 -1.053519 10 1 0 -1.826381 1.254485 -1.100504 11 1 0 -0.293579 2.538643 0.295748 12 1 0 -0.095253 1.107890 1.424625 13 1 0 2.110384 1.040336 0.735013 14 1 0 1.628185 1.283223 -1.026735 15 1 0 2.002483 -1.427339 0.399332 16 1 0 1.364196 -1.125377 -1.292351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3399743 3.4510706 2.2484962 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 223.8924654025 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= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999231 -0.004922 -0.000569 0.038883 Ang= -4.49 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) = -234.542434328 A.U. after 13 cycles NFock= 13 Conv=0.72D-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 0.002700743 -0.000065301 -0.000471853 2 6 -0.000592365 -0.001565572 -0.001120187 3 6 0.003268796 -0.001848718 0.000858303 4 6 -0.001114565 0.001252839 0.004784594 5 6 -0.007917139 -0.004384888 -0.008098238 6 6 0.009189602 -0.002752642 0.002853092 7 1 0.000044530 -0.000181309 0.000189512 8 1 -0.001113318 -0.000240595 0.001777723 9 1 -0.000995901 0.000555018 -0.000276162 10 1 -0.000317543 0.000554798 0.000613558 11 1 -0.001126799 -0.000189007 -0.001041428 12 1 -0.001916028 -0.000521833 -0.004760141 13 1 0.003629595 0.001303008 0.004686161 14 1 -0.000447893 0.003001137 -0.000217742 15 1 -0.001905525 -0.000532345 -0.000809011 16 1 -0.001386190 0.005615413 0.001031819 ------------------------------------------------------------------- Cartesian Forces: Max 0.009189602 RMS 0.002960271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004796031 RMS 0.001271741 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03645 0.00137 0.00668 0.01160 0.01329 Eigenvalues --- 0.01478 0.01544 0.01658 0.01834 0.02373 Eigenvalues --- 0.02420 0.02778 0.03202 0.03975 0.04206 Eigenvalues --- 0.04637 0.05121 0.05615 0.05651 0.05916 Eigenvalues --- 0.06624 0.07092 0.09380 0.12444 0.12597 Eigenvalues --- 0.13159 0.15495 0.16156 0.25143 0.31530 Eigenvalues --- 0.31559 0.32812 0.33218 0.33917 0.34993 Eigenvalues --- 0.35188 0.35348 0.36301 0.36341 0.54720 Eigenvalues --- 0.57019 0.617561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D6 D44 1 0.59397 0.48879 -0.21123 -0.18896 0.18765 D22 D25 A5 A31 D42 1 0.18631 0.17393 -0.14839 0.14593 -0.13965 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02382 -0.07018 0.00010 -0.03645 2 R2 -0.49581 0.59397 0.00104 0.00137 3 R3 0.00292 0.00270 0.00068 0.00668 4 R4 0.00315 -0.00368 -0.00056 0.01160 5 R5 -0.03415 0.06190 0.00047 0.01329 6 R6 0.00015 0.00045 -0.00039 0.01478 7 R7 0.02282 -0.07017 0.00061 0.01544 8 R8 0.00013 -0.00050 0.00114 0.01658 9 R9 -0.30442 0.48879 0.00003 0.01834 10 R10 0.00306 0.00100 0.00203 0.02373 11 R11 -0.00441 -0.00208 0.00020 0.02420 12 R12 0.05652 -0.09468 -0.00294 0.02778 13 R13 -0.00941 -0.00223 -0.00013 0.03202 14 R14 0.00111 -0.00197 -0.00028 0.03975 15 R15 0.00136 -0.00113 0.00330 0.04206 16 R16 0.00153 -0.00976 0.00198 0.04637 17 R17 -0.09572 0.09114 -0.00202 0.05121 18 A1 0.03401 -0.04189 -0.00249 0.05615 19 A2 0.04804 0.01385 0.00044 0.05651 20 A3 -0.01719 0.05937 0.00071 0.05916 21 A4 -0.02852 0.00127 -0.00298 0.06624 22 A5 0.07577 -0.14839 -0.00588 0.07092 23 A6 -0.06804 0.00300 -0.00111 0.09380 24 A7 0.05252 0.03195 0.00087 0.12444 25 A8 -0.03321 -0.00679 -0.00171 0.12597 26 A9 -0.01844 -0.01958 -0.00040 0.13159 27 A10 0.05164 0.03669 -0.00043 0.15495 28 A11 -0.02601 -0.01719 -0.00119 0.16156 29 A12 -0.02198 -0.01608 0.00650 0.25143 30 A13 -0.01960 -0.01687 0.00005 0.31530 31 A14 -0.07578 0.01223 -0.00208 0.31559 32 A15 -0.04126 0.04194 -0.00276 0.32812 33 A16 0.04970 0.01387 0.00150 0.33218 34 A17 0.08811 -0.13442 -0.00175 0.33917 35 A18 0.07513 0.00229 -0.00118 0.34993 36 A19 0.03706 -0.02123 -0.00036 0.35188 37 A20 0.02976 -0.04867 0.00011 0.35348 38 A21 0.03693 -0.07586 0.00003 0.36301 39 A22 -0.02863 0.02262 -0.00021 0.36341 40 A23 0.00113 0.03061 -0.00100 0.54720 41 A24 -0.00965 -0.00262 0.00063 0.57019 42 A25 0.07272 -0.00844 0.00131 0.61756 43 A26 0.01378 -0.07592 0.000001000.00000 44 A27 0.00586 -0.07817 0.000001000.00000 45 A28 -0.03704 0.05518 0.000001000.00000 46 A29 0.00065 0.01820 0.000001000.00000 47 A30 -0.01411 0.00963 0.000001000.00000 48 A31 -0.07352 0.14593 0.000001000.00000 49 A32 -0.00829 0.04981 0.000001000.00000 50 D1 0.11096 -0.02037 0.000001000.00000 51 D2 0.11179 0.00190 0.000001000.00000 52 D3 0.09946 0.00167 0.000001000.00000 53 D4 0.10030 0.02394 0.000001000.00000 54 D5 0.21873 -0.21123 0.000001000.00000 55 D6 0.21956 -0.18896 0.000001000.00000 56 D7 -0.12890 -0.01642 0.000001000.00000 57 D8 -0.14573 0.00822 0.000001000.00000 58 D9 -0.15801 0.00514 0.000001000.00000 59 D10 -0.07181 -0.01950 0.000001000.00000 60 D11 -0.08865 0.00513 0.000001000.00000 61 D12 -0.10093 0.00205 0.000001000.00000 62 D13 -0.12404 -0.05213 0.000001000.00000 63 D14 -0.14088 -0.02750 0.000001000.00000 64 D15 -0.15316 -0.03058 0.000001000.00000 65 D16 -0.02579 0.02401 0.000001000.00000 66 D17 -0.01337 0.03647 0.000001000.00000 67 D18 -0.02437 0.00032 0.000001000.00000 68 D19 -0.01195 0.01278 0.000001000.00000 69 D20 -0.11360 0.02891 0.000001000.00000 70 D21 -0.10684 0.04065 0.000001000.00000 71 D22 -0.19597 0.18631 0.000001000.00000 72 D23 -0.12554 0.01653 0.000001000.00000 73 D24 -0.11878 0.02827 0.000001000.00000 74 D25 -0.20791 0.17393 0.000001000.00000 75 D26 0.06687 0.00917 0.000001000.00000 76 D27 0.07831 0.00800 0.000001000.00000 77 D28 0.08822 0.01031 0.000001000.00000 78 D29 0.13856 -0.00336 0.000001000.00000 79 D30 0.15000 -0.00453 0.000001000.00000 80 D31 0.15991 -0.00222 0.000001000.00000 81 D32 0.04358 0.02342 0.000001000.00000 82 D33 0.05502 0.02225 0.000001000.00000 83 D34 0.06494 0.02456 0.000001000.00000 84 D35 0.01205 -0.10940 0.000001000.00000 85 D36 -0.10892 0.03247 0.000001000.00000 86 D37 0.01792 0.01638 0.000001000.00000 87 D38 -0.03192 0.09089 0.000001000.00000 88 D39 0.07193 -0.07611 0.000001000.00000 89 D40 0.06573 -0.04715 0.000001000.00000 90 D41 0.01588 0.02735 0.000001000.00000 91 D42 0.11973 -0.13965 0.000001000.00000 92 D43 -0.05452 0.11315 0.000001000.00000 93 D44 -0.10437 0.18765 0.000001000.00000 94 D45 -0.00052 0.02065 0.000001000.00000 95 D46 -0.06404 0.02568 0.000001000.00000 96 D47 0.04570 -0.13050 0.000001000.00000 97 D48 0.08815 -0.04109 0.000001000.00000 RFO step: Lambda0=2.477521327D-07 Lambda=-2.33151318D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03699719 RMS(Int)= 0.00125214 Iteration 2 RMS(Cart)= 0.00123596 RMS(Int)= 0.00045066 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00045066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61362 -0.00077 0.00000 0.00074 0.00062 2.61424 R2 4.26681 -0.00033 0.00000 -0.00095 -0.00078 4.26603 R3 2.05539 -0.00018 0.00000 -0.00092 -0.00092 2.05447 R4 2.05113 -0.00101 0.00000 -0.00240 -0.00240 2.04873 R5 2.66150 -0.00043 0.00000 -0.00070 -0.00066 2.66084 R6 2.05800 -0.00012 0.00000 -0.00016 -0.00016 2.05785 R7 2.61250 0.00001 0.00000 -0.00169 -0.00153 2.61098 R8 2.05827 0.00023 0.00000 0.00001 0.00001 2.05828 R9 4.33204 0.00133 0.00000 0.00296 0.00259 4.33463 R10 2.05363 -0.00006 0.00000 0.00053 0.00053 2.05416 R11 2.03513 0.00419 0.00000 0.01291 0.01294 2.04807 R12 2.61504 0.00159 0.00000 0.00284 0.00278 2.61782 R13 2.07057 -0.00480 0.00000 -0.01865 -0.01867 2.05190 R14 2.05258 -0.00216 0.00000 -0.00488 -0.00488 2.04770 R15 2.04948 0.00055 0.00000 0.00387 0.00387 2.05335 R16 2.04727 0.00202 0.00000 0.00381 0.00381 2.05108 R17 4.36889 0.00011 0.00000 0.06475 0.06493 4.43382 A1 1.76194 0.00123 0.00000 0.02010 0.02017 1.78211 A2 2.09474 0.00039 0.00000 0.00358 0.00339 2.09812 A3 2.12244 -0.00132 0.00000 -0.02503 -0.02556 2.09688 A4 1.82542 -0.00100 0.00000 -0.00311 -0.00299 1.82243 A5 1.47231 0.00092 0.00000 0.02017 0.02043 1.49275 A6 1.99387 0.00038 0.00000 0.00525 0.00503 1.99890 A7 2.13050 -0.00003 0.00000 -0.00319 -0.00333 2.12717 A8 2.07294 -0.00063 0.00000 -0.00082 -0.00077 2.07217 A9 2.05187 0.00077 0.00000 0.00559 0.00563 2.05749 A10 2.13887 -0.00101 0.00000 -0.00613 -0.00599 2.13288 A11 2.05485 -0.00031 0.00000 0.00117 0.00098 2.05583 A12 2.06090 0.00145 0.00000 0.00822 0.00813 2.06903 A13 1.81755 -0.00005 0.00000 -0.01899 -0.01910 1.79844 A14 2.09247 -0.00034 0.00000 0.00171 0.00162 2.09409 A15 2.08832 0.00153 0.00000 0.01737 0.01771 2.10603 A16 1.81409 0.00015 0.00000 0.01481 0.01507 1.82915 A17 1.44302 -0.00049 0.00000 0.01167 0.01154 1.45456 A18 2.02166 -0.00099 0.00000 -0.02195 -0.02205 1.99962 A19 1.87726 0.00088 0.00000 0.02790 0.02735 1.90461 A20 1.58694 0.00030 0.00000 0.00446 0.00442 1.59136 A21 1.54804 -0.00014 0.00000 0.02044 0.02107 1.56911 A22 2.08532 0.00082 0.00000 0.01013 0.00952 2.09484 A23 2.13043 -0.00136 0.00000 -0.03140 -0.03173 2.09870 A24 2.01131 0.00016 0.00000 0.00241 0.00188 2.01318 A25 1.92733 -0.00219 0.00000 -0.02791 -0.02824 1.89909 A26 1.56638 0.00103 0.00000 -0.00244 -0.00275 1.56363 A27 1.67991 -0.00197 0.00000 -0.05840 -0.05630 1.62360 A28 2.11685 -0.00159 0.00000 -0.01921 -0.02021 2.09664 A29 2.02616 0.00430 0.00000 0.07121 0.06978 2.09594 A30 2.01530 -0.00129 0.00000 -0.00907 -0.01040 2.00490 A31 1.57724 -0.00122 0.00000 -0.03344 -0.03333 1.54391 A32 1.42027 0.00153 0.00000 -0.01153 -0.01202 1.40825 D1 -1.02026 -0.00104 0.00000 -0.00462 -0.00407 -1.02433 D2 1.86366 -0.00045 0.00000 0.00340 0.00375 1.86741 D3 -3.01144 -0.00086 0.00000 -0.01688 -0.01669 -3.02813 D4 -0.12752 -0.00027 0.00000 -0.00887 -0.00887 -0.13639 D5 0.55202 0.00055 0.00000 0.02689 0.02680 0.57882 D6 -2.84724 0.00115 0.00000 0.03491 0.03462 -2.81262 D7 1.00421 0.00077 0.00000 -0.04244 -0.04200 0.96221 D8 -3.12278 -0.00104 0.00000 -0.07128 -0.07135 3.08905 D9 -1.10516 -0.00231 0.00000 -0.08349 -0.08384 -1.18900 D10 -3.09323 0.00135 0.00000 -0.03060 -0.03015 -3.12338 D11 -0.93703 -0.00046 0.00000 -0.05944 -0.05950 -0.99654 D12 1.08059 -0.00174 0.00000 -0.07165 -0.07198 1.00860 D13 -1.11027 0.00196 0.00000 -0.02033 -0.02003 -1.13030 D14 1.04593 0.00015 0.00000 -0.04917 -0.04938 0.99655 D15 3.06355 -0.00113 0.00000 -0.06138 -0.06186 3.00168 D16 0.00011 -0.00070 0.00000 -0.01193 -0.01191 -0.01180 D17 2.88209 0.00011 0.00000 0.00385 0.00357 2.88566 D18 -2.88677 -0.00110 0.00000 -0.01897 -0.01879 -2.90555 D19 -0.00479 -0.00028 0.00000 -0.00319 -0.00330 -0.00809 D20 0.96977 0.00030 0.00000 0.01505 0.01444 0.98421 D21 2.98651 0.00027 0.00000 0.02056 0.02012 3.00663 D22 -0.59321 0.00052 0.00000 0.00779 0.00765 -0.58556 D23 -1.91136 -0.00027 0.00000 0.00022 -0.00013 -1.91149 D24 0.10539 -0.00030 0.00000 0.00573 0.00555 0.11094 D25 2.80885 -0.00004 0.00000 -0.00704 -0.00692 2.80193 D26 -0.70129 -0.00023 0.00000 -0.05401 -0.05452 -0.75581 D27 -2.82051 -0.00141 0.00000 -0.07247 -0.07281 -2.89332 D28 1.45159 -0.00157 0.00000 -0.07495 -0.07497 1.37662 D29 -2.90564 0.00011 0.00000 -0.05393 -0.05425 -2.95989 D30 1.25832 -0.00107 0.00000 -0.07240 -0.07254 1.18578 D31 -0.75276 -0.00123 0.00000 -0.07487 -0.07470 -0.82746 D32 1.37246 0.00124 0.00000 -0.03341 -0.03381 1.33865 D33 -0.74677 0.00006 0.00000 -0.05187 -0.05210 -0.79886 D34 -2.75785 -0.00010 0.00000 -0.05435 -0.05426 -2.81211 D35 2.11034 -0.00116 0.00000 -0.00469 -0.00529 2.10504 D36 -1.45223 -0.00079 0.00000 -0.01169 -0.01201 -1.46425 D37 -0.16630 -0.00019 0.00000 0.05402 0.05401 -0.11229 D38 -1.95975 0.00086 0.00000 0.08686 0.08660 -1.87315 D39 1.72156 -0.00165 0.00000 0.00299 0.00184 1.72340 D40 1.60416 0.00110 0.00000 0.08181 0.08187 1.68603 D41 -0.18929 0.00216 0.00000 0.11465 0.11446 -0.07483 D42 -2.79117 -0.00036 0.00000 0.03078 0.02970 -2.76147 D43 -1.90799 -0.00004 0.00000 0.02258 0.02340 -1.88459 D44 2.58175 0.00101 0.00000 0.05542 0.05599 2.63773 D45 -0.02013 -0.00151 0.00000 -0.02845 -0.02877 -0.04891 D46 -1.61148 -0.00085 0.00000 -0.02077 -0.02074 -1.63222 D47 1.87626 0.00055 0.00000 0.04172 0.04206 1.91832 D48 -0.74180 0.00008 0.00000 -0.04112 -0.04092 -0.78271 Item Value Threshold Converged? Maximum Force 0.004796 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.175506 0.001800 NO RMS Displacement 0.036982 0.001200 NO Predicted change in Energy=-1.314475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.891838 -1.280052 -0.040553 2 6 0 1.822715 -2.007088 1.134360 3 6 0 1.852391 -3.414816 1.140566 4 6 0 1.938258 -4.154668 -0.023160 5 6 0 3.845308 -3.347922 -1.009964 6 6 0 3.860117 -1.966539 -0.907066 7 1 0 1.973068 -0.196361 -0.009360 8 1 0 1.451478 -1.672385 -0.950233 9 1 0 1.980298 -1.490159 2.079770 10 1 0 2.039265 -3.914633 2.090093 11 1 0 2.085166 -5.230556 0.026734 12 1 0 1.469512 -3.805702 -0.935906 13 1 0 3.584128 -3.819788 -1.952372 14 1 0 4.445442 -3.951669 -0.339512 15 1 0 3.678988 -1.352268 -1.784864 16 1 0 4.438160 -1.485344 -0.124521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383394 0.000000 3 C 2.440044 1.408055 0.000000 4 C 2.875044 2.442398 1.381670 0.000000 5 C 3.005311 3.238341 2.932742 2.293788 0.000000 6 C 2.257484 2.884454 3.212674 3.043475 1.385289 7 H 1.087179 2.146959 3.419846 3.958484 3.799846 8 H 1.084141 2.143683 2.751044 2.694096 2.922571 9 H 2.132542 1.088965 2.145406 3.394656 4.059064 10 H 3.391519 2.144539 1.089193 2.129239 3.632259 11 H 3.955804 3.418547 2.142829 1.087017 2.777976 12 H 2.712734 2.765099 2.147353 1.083792 2.420631 13 H 3.601272 3.989534 3.567798 2.557908 1.085820 14 H 3.707803 3.582233 3.033604 2.535204 1.083594 15 H 2.498347 3.520853 4.018545 3.739945 2.147270 16 H 2.555963 2.949161 3.465474 3.658562 2.145852 6 7 8 9 10 6 C 0.000000 7 H 2.738679 0.000000 8 H 2.426919 1.826457 0.000000 9 H 3.561158 2.457322 3.081197 0.000000 10 H 4.011675 4.270554 3.823187 2.425212 0.000000 11 H 3.830958 5.035572 3.743876 4.268081 2.447695 12 H 3.016347 3.760239 2.133442 3.836266 3.081096 13 H 2.145546 4.415884 3.188075 4.925201 4.328640 14 H 2.146034 4.508211 3.812078 4.241331 3.419655 15 H 1.086584 2.720054 2.400184 4.223736 4.926428 16 H 1.085384 2.784136 3.104361 3.301515 4.069479 11 12 13 14 15 11 H 0.000000 12 H 1.826448 0.000000 13 H 2.855524 2.346275 0.000000 14 H 2.709352 3.038609 1.833185 0.000000 15 H 4.567633 3.409084 2.475018 3.071380 0.000000 16 H 4.425615 3.854255 3.085456 2.475688 1.830516 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394289 -1.432509 0.509838 2 6 0 -1.304132 -0.745029 -0.273319 3 6 0 -1.348764 0.662070 -0.299813 4 6 0 -0.498785 1.440244 0.462415 5 6 0 1.581144 0.722767 -0.186110 6 6 0 1.579066 -0.660082 -0.268275 7 1 0 -0.311741 -2.513696 0.431243 8 1 0 -0.080559 -1.025375 1.464394 9 1 0 -1.837584 -1.286302 -1.053254 10 1 0 -1.908640 1.137335 -1.104178 11 1 0 -0.476940 2.517989 0.322439 12 1 0 -0.170715 1.106020 1.439793 13 1 0 2.041196 1.215796 0.664936 14 1 0 1.505913 1.323085 -1.085073 15 1 0 2.097349 -1.251765 0.481364 16 1 0 1.456284 -1.147855 -1.230076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3460393 3.4459380 2.2500527 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 223.8929642428 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= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999448 0.004741 0.000605 -0.032887 Ang= 3.81 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) = -234.543661035 A.U. after 11 cycles NFock= 11 Conv=0.78D-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 -0.000951205 -0.000498633 0.000546968 2 6 0.000566239 0.000113306 -0.000085146 3 6 0.001217897 0.000140358 0.000299084 4 6 -0.001209936 -0.000068867 -0.000366295 5 6 0.000568890 0.000511809 0.000947686 6 6 -0.000167688 0.000439688 -0.000748288 7 1 0.000209948 0.000051257 0.000193891 8 1 0.000263001 0.000521849 -0.000397188 9 1 -0.000211582 0.000063512 0.000077408 10 1 -0.000237979 0.000042310 0.000102490 11 1 0.000066926 -0.000149513 -0.000186154 12 1 -0.000029548 0.000027620 -0.000073574 13 1 0.000792553 -0.000060487 -0.000500492 14 1 -0.000266740 -0.000241640 0.000471269 15 1 -0.000579927 -0.000323310 0.000140637 16 1 -0.000030848 -0.000569259 -0.000422296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217897 RMS 0.000461595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576297 RMS 0.000203140 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03335 -0.00113 0.00732 0.01158 0.01319 Eigenvalues --- 0.01480 0.01535 0.01785 0.01861 0.02389 Eigenvalues --- 0.02548 0.02754 0.03184 0.03544 0.04260 Eigenvalues --- 0.04641 0.05162 0.05537 0.05684 0.05938 Eigenvalues --- 0.06400 0.07165 0.09361 0.12492 0.12620 Eigenvalues --- 0.13267 0.15447 0.16181 0.24936 0.31460 Eigenvalues --- 0.31597 0.32802 0.33223 0.33929 0.34968 Eigenvalues --- 0.35187 0.35345 0.36301 0.36340 0.54746 Eigenvalues --- 0.57031 0.617781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D44 D5 D22 1 0.60166 0.51004 0.18713 -0.17987 0.17100 D25 D6 A31 D42 A5 1 0.17025 -0.16947 0.14721 -0.14407 -0.14352 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02564 -0.07188 0.00038 -0.03335 2 R2 -0.49694 0.60166 0.00101 -0.00113 3 R3 0.00300 0.00150 -0.00011 0.00732 4 R4 0.00335 -0.00100 0.00014 0.01158 5 R5 -0.03332 0.06765 -0.00002 0.01319 6 R6 0.00016 0.00015 0.00000 0.01480 7 R7 0.02221 -0.06964 0.00016 0.01535 8 R8 0.00013 -0.00082 -0.00045 0.01785 9 R9 -0.30287 0.51004 0.00006 0.01861 10 R10 0.00302 -0.00037 -0.00021 0.02389 11 R11 -0.00634 -0.00136 -0.00030 0.02548 12 R12 0.05583 -0.09491 0.00017 0.02754 13 R13 -0.00977 -0.00830 0.00008 0.03184 14 R14 0.00151 -0.00435 0.00072 0.03544 15 R15 0.00106 0.00022 -0.00035 0.04260 16 R16 0.00124 -0.00758 0.00004 0.04641 17 R17 -0.10050 0.08069 0.00015 0.05162 18 A1 0.03163 -0.02658 -0.00018 0.05537 19 A2 0.04585 0.01648 0.00027 0.05684 20 A3 -0.01646 0.04883 0.00017 0.05938 21 A4 -0.02792 0.00092 -0.00021 0.06400 22 A5 0.07551 -0.14352 0.00057 0.07165 23 A6 -0.06904 0.00865 0.00015 0.09361 24 A7 0.05514 0.03102 0.00018 0.12492 25 A8 -0.03420 -0.00537 0.00006 0.12620 26 A9 -0.02011 -0.02269 -0.00018 0.13267 27 A10 0.05238 0.03795 -0.00042 0.15447 28 A11 -0.02561 -0.01805 0.00022 0.16181 29 A12 -0.02337 -0.01915 -0.00017 0.24936 30 A13 -0.01855 -0.00200 0.00010 0.31460 31 A14 -0.07457 0.01429 0.00031 0.31597 32 A15 -0.04382 0.03254 0.00049 0.32802 33 A16 0.04866 0.01672 -0.00038 0.33223 34 A17 0.08765 -0.13701 0.00009 0.33929 35 A18 0.07547 0.00325 0.00010 0.34968 36 A19 0.03525 -0.02531 0.00007 0.35187 37 A20 0.02859 -0.05933 0.00006 0.35345 38 A21 0.03745 -0.06118 0.00009 0.36301 39 A22 -0.03048 0.02644 0.00012 0.36340 40 A23 -0.00022 0.02727 0.00036 0.54746 41 A24 -0.01139 0.00547 0.00047 0.57031 42 A25 0.07375 -0.00380 -0.00016 0.61778 43 A26 0.01668 -0.08796 0.000001000.00000 44 A27 0.00514 -0.07105 0.000001000.00000 45 A28 -0.03315 0.05069 0.000001000.00000 46 A29 0.00059 0.01736 0.000001000.00000 47 A30 -0.01098 0.00063 0.000001000.00000 48 A31 -0.07050 0.14721 0.000001000.00000 49 A32 -0.00586 0.06233 0.000001000.00000 50 D1 0.11230 -0.00632 0.000001000.00000 51 D2 0.11292 0.00407 0.000001000.00000 52 D3 0.10095 0.00387 0.000001000.00000 53 D4 0.10157 0.01427 0.000001000.00000 54 D5 0.21613 -0.17987 0.000001000.00000 55 D6 0.21675 -0.16947 0.000001000.00000 56 D7 -0.12442 -0.03081 0.000001000.00000 57 D8 -0.13848 -0.01194 0.000001000.00000 58 D9 -0.14848 -0.01732 0.000001000.00000 59 D10 -0.07040 -0.02439 0.000001000.00000 60 D11 -0.08446 -0.00552 0.000001000.00000 61 D12 -0.09445 -0.01090 0.000001000.00000 62 D13 -0.12391 -0.05084 0.000001000.00000 63 D14 -0.13797 -0.03196 0.000001000.00000 64 D15 -0.14796 -0.03735 0.000001000.00000 65 D16 -0.02473 0.02403 0.000001000.00000 66 D17 -0.01248 0.02455 0.000001000.00000 67 D18 -0.02329 0.01142 0.000001000.00000 68 D19 -0.01104 0.01194 0.000001000.00000 69 D20 -0.11343 0.01493 0.000001000.00000 70 D21 -0.10552 0.04239 0.000001000.00000 71 D22 -0.19620 0.17100 0.000001000.00000 72 D23 -0.12558 0.01418 0.000001000.00000 73 D24 -0.11767 0.04164 0.000001000.00000 74 D25 -0.20835 0.17025 0.000001000.00000 75 D26 0.07419 0.01537 0.000001000.00000 76 D27 0.08654 0.01801 0.000001000.00000 77 D28 0.09689 0.01435 0.000001000.00000 78 D29 0.14508 -0.00799 0.000001000.00000 79 D30 0.15743 -0.00535 0.000001000.00000 80 D31 0.16778 -0.00901 0.000001000.00000 81 D32 0.04677 0.02136 0.000001000.00000 82 D33 0.05912 0.02400 0.000001000.00000 83 D34 0.06947 0.02034 0.000001000.00000 84 D35 0.01596 -0.09902 0.000001000.00000 85 D36 -0.10482 0.02525 0.000001000.00000 86 D37 0.01596 0.01801 0.000001000.00000 87 D38 -0.03800 0.10667 0.000001000.00000 88 D39 0.07385 -0.06553 0.000001000.00000 89 D40 0.06064 -0.06053 0.000001000.00000 90 D41 0.00668 0.02813 0.000001000.00000 91 D42 0.11853 -0.14407 0.000001000.00000 92 D43 -0.05425 0.09848 0.000001000.00000 93 D44 -0.10821 0.18713 0.000001000.00000 94 D45 0.00363 0.01494 0.000001000.00000 95 D46 -0.06130 0.03652 0.000001000.00000 96 D47 0.04526 -0.11988 0.000001000.00000 97 D48 0.09175 -0.04689 0.000001000.00000 RFO step: Lambda0=4.323116619D-06 Lambda=-1.73373560D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.07683833 RMS(Int)= 0.00400964 Iteration 2 RMS(Cart)= 0.00453351 RMS(Int)= 0.00157571 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00157570 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00157570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61424 -0.00017 0.00000 -0.00271 -0.00123 2.61300 R2 4.26603 0.00007 0.00000 0.00587 0.00629 4.27232 R3 2.05447 0.00007 0.00000 0.00150 0.00150 2.05597 R4 2.04873 0.00004 0.00000 -0.00003 -0.00003 2.04870 R5 2.66084 0.00005 0.00000 -0.01059 -0.00938 2.65146 R6 2.05785 0.00007 0.00000 0.00056 0.00056 2.05840 R7 2.61098 0.00048 0.00000 0.00869 0.00850 2.61948 R8 2.05828 0.00003 0.00000 -0.00038 -0.00038 2.05789 R9 4.33463 -0.00004 0.00000 -0.06453 -0.06717 4.26746 R10 2.05416 0.00015 0.00000 0.00232 0.00232 2.05648 R11 2.04807 0.00007 0.00000 0.00704 0.00718 2.05525 R12 2.61782 -0.00031 0.00000 0.00537 0.00414 2.62195 R13 2.05190 0.00024 0.00000 -0.00408 -0.00427 2.04764 R14 2.04770 0.00028 0.00000 0.00269 0.00269 2.05039 R15 2.05335 -0.00020 0.00000 -0.00311 -0.00311 2.05024 R16 2.05108 -0.00058 0.00000 -0.01072 -0.01072 2.04036 R17 4.43382 0.00033 0.00000 0.20899 0.21033 4.64415 A1 1.78211 -0.00030 0.00000 -0.00975 -0.01037 1.77174 A2 2.09812 -0.00008 0.00000 -0.00371 -0.00364 2.09449 A3 2.09688 0.00038 0.00000 0.03795 0.03680 2.13368 A4 1.82243 0.00012 0.00000 0.00400 0.00502 1.82745 A5 1.49275 -0.00011 0.00000 -0.04543 -0.04515 1.44760 A6 1.99890 -0.00015 0.00000 -0.01088 -0.01136 1.98754 A7 2.12717 0.00004 0.00000 -0.00078 -0.00186 2.12531 A8 2.07217 0.00000 0.00000 -0.00175 -0.00120 2.07097 A9 2.05749 0.00000 0.00000 0.00530 0.00564 2.06313 A10 2.13288 0.00008 0.00000 -0.00354 -0.00638 2.12650 A11 2.05583 -0.00011 0.00000 0.00322 0.00444 2.06027 A12 2.06903 0.00007 0.00000 0.00263 0.00397 2.07300 A13 1.79844 -0.00034 0.00000 -0.03395 -0.03569 1.76276 A14 2.09409 0.00004 0.00000 -0.00416 -0.00359 2.09050 A15 2.10603 0.00019 0.00000 0.01289 0.01259 2.11862 A16 1.82915 0.00000 0.00000 -0.01317 -0.01302 1.81614 A17 1.45456 0.00005 0.00000 0.06870 0.06820 1.52276 A18 1.99962 -0.00009 0.00000 -0.01497 -0.01472 1.98490 A19 1.90461 -0.00013 0.00000 -0.02336 -0.02917 1.87545 A20 1.59136 0.00013 0.00000 0.02013 0.02023 1.61159 A21 1.56911 -0.00005 0.00000 0.03603 0.03955 1.60866 A22 2.09484 -0.00012 0.00000 -0.01286 -0.01032 2.08452 A23 2.09870 0.00020 0.00000 0.01678 0.01635 2.11505 A24 2.01318 -0.00005 0.00000 -0.01759 -0.01916 1.99402 A25 1.89909 0.00035 0.00000 0.03783 0.03058 1.92967 A26 1.56363 -0.00015 0.00000 0.04242 0.04469 1.60832 A27 1.62360 -0.00013 0.00000 -0.04975 -0.04669 1.57691 A28 2.09664 0.00011 0.00000 0.00255 0.00180 2.09844 A29 2.09594 -0.00037 0.00000 -0.02768 -0.02701 2.06893 A30 2.00490 0.00025 0.00000 0.01267 0.01286 2.01776 A31 1.54391 -0.00001 0.00000 -0.11467 -0.11372 1.43019 A32 1.40825 -0.00015 0.00000 -0.05564 -0.05840 1.34985 D1 -1.02433 0.00000 0.00000 0.01887 0.02055 -1.00377 D2 1.86741 0.00016 0.00000 0.03254 0.03365 1.90106 D3 -3.02813 0.00011 0.00000 0.02292 0.02367 -3.00446 D4 -0.13639 0.00027 0.00000 0.03659 0.03676 -0.09963 D5 0.57882 -0.00022 0.00000 -0.03161 -0.03157 0.54725 D6 -2.81262 -0.00006 0.00000 -0.01794 -0.01847 -2.83109 D7 0.96221 -0.00011 0.00000 -0.14185 -0.14297 0.81924 D8 3.08905 0.00001 0.00000 -0.11459 -0.11400 2.97505 D9 -1.18900 0.00025 0.00000 -0.10040 -0.10077 -1.28977 D10 -3.12338 -0.00030 0.00000 -0.14884 -0.14971 3.01010 D11 -0.99654 -0.00017 0.00000 -0.12159 -0.12073 -1.11727 D12 1.00860 0.00007 0.00000 -0.10740 -0.10751 0.90109 D13 -1.13030 -0.00047 0.00000 -0.17116 -0.17224 -1.30254 D14 0.99655 -0.00034 0.00000 -0.14391 -0.14326 0.85328 D15 3.00168 -0.00011 0.00000 -0.12972 -0.13004 2.87164 D16 -0.01180 0.00003 0.00000 0.00349 0.00390 -0.00791 D17 2.88566 0.00027 0.00000 0.01483 0.01428 2.89994 D18 -2.90555 -0.00013 0.00000 -0.00911 -0.00821 -2.91377 D19 -0.00809 0.00011 0.00000 0.00222 0.00217 -0.00592 D20 0.98421 0.00024 0.00000 0.07212 0.07025 1.05446 D21 3.00663 0.00000 0.00000 0.02753 0.02607 3.03270 D22 -0.58556 0.00034 0.00000 0.00783 0.00791 -0.57765 D23 -1.91149 0.00002 0.00000 0.06064 0.05974 -1.85175 D24 0.11094 -0.00022 0.00000 0.01605 0.01556 0.12650 D25 2.80193 0.00012 0.00000 -0.00365 -0.00260 2.79933 D26 -0.75581 -0.00031 0.00000 -0.18436 -0.18242 -0.93822 D27 -2.89332 -0.00020 0.00000 -0.17320 -0.17242 -3.06574 D28 1.37662 -0.00015 0.00000 -0.15655 -0.15560 1.22102 D29 -2.95989 -0.00018 0.00000 -0.15637 -0.15587 -3.11576 D30 1.18578 -0.00007 0.00000 -0.14521 -0.14588 1.03991 D31 -0.82746 -0.00002 0.00000 -0.12857 -0.12905 -0.95651 D32 1.33865 -0.00010 0.00000 -0.15734 -0.15707 1.18158 D33 -0.79886 0.00001 0.00000 -0.14618 -0.14707 -0.94594 D34 -2.81211 0.00006 0.00000 -0.12954 -0.13025 -2.94236 D35 2.10504 -0.00036 0.00000 0.03415 0.03060 2.13564 D36 -1.46425 -0.00001 0.00000 0.01762 0.01565 -1.44860 D37 -0.11229 0.00030 0.00000 0.17557 0.17649 0.06420 D38 -1.87315 0.00021 0.00000 0.09680 0.09838 -1.77477 D39 1.72340 0.00019 0.00000 0.12480 0.12466 1.84806 D40 1.68603 0.00031 0.00000 0.17879 0.17747 1.86350 D41 -0.07483 0.00022 0.00000 0.10002 0.09936 0.02453 D42 -2.76147 0.00020 0.00000 0.12802 0.12564 -2.63583 D43 -1.88459 0.00036 0.00000 0.13814 0.13904 -1.74555 D44 2.63773 0.00026 0.00000 0.05937 0.06093 2.69866 D45 -0.04891 0.00025 0.00000 0.08737 0.08722 0.03831 D46 -1.63222 0.00010 0.00000 0.05922 0.06111 -1.57111 D47 1.91832 0.00000 0.00000 0.08988 0.08871 2.00703 D48 -0.78271 0.00007 0.00000 -0.09955 -0.09599 -0.87870 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.283448 0.001800 NO RMS Displacement 0.077292 0.001200 NO Predicted change in Energy=-1.188283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.883548 -1.261864 -0.002045 2 6 0 1.847771 -2.019776 1.153925 3 6 0 1.870732 -3.422242 1.118809 4 6 0 1.921166 -4.123090 -0.076066 5 6 0 3.866969 -3.366902 -0.937280 6 6 0 3.804040 -1.980949 -0.953833 7 1 0 1.993373 -0.181180 0.059099 8 1 0 1.449503 -1.606841 -0.933670 9 1 0 2.025455 -1.525652 2.108262 10 1 0 2.071036 -3.954448 2.047537 11 1 0 2.040283 -5.204722 -0.063578 12 1 0 1.437728 -3.746416 -0.974541 13 1 0 3.724040 -3.917479 -1.859529 14 1 0 4.450400 -3.893898 -0.189518 15 1 0 3.590752 -1.454808 -1.878373 16 1 0 4.379336 -1.429683 -0.225188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382743 0.000000 3 C 2.433868 1.403094 0.000000 4 C 2.862430 2.437662 1.386167 0.000000 5 C 3.039705 3.203911 2.866274 2.258242 0.000000 6 C 2.260813 2.875959 3.179757 2.984033 1.387479 7 H 1.087970 2.144826 3.412113 3.944888 3.827788 8 H 1.084126 2.164991 2.772325 2.699899 2.990312 9 H 2.131459 1.089260 2.144764 3.395416 4.007081 10 H 3.389092 2.142743 1.088990 2.135554 3.532664 11 H 3.946452 3.415152 2.145698 1.088243 2.734542 12 H 2.705088 2.771244 2.162105 1.087590 2.458989 13 H 3.726922 4.025242 3.542670 2.544282 1.083562 14 H 3.681233 3.477190 2.930677 2.542130 1.085019 15 H 2.544087 3.542880 3.976477 3.627058 2.148965 16 H 2.511357 2.942615 3.474150 3.649558 2.126596 6 7 8 9 10 6 C 0.000000 7 H 2.746583 0.000000 8 H 2.384158 1.820411 0.000000 9 H 3.570306 2.451062 3.097041 0.000000 10 H 3.988261 4.265849 3.845147 2.429983 0.000000 11 H 3.781019 5.025259 3.748443 4.272314 2.453760 12 H 2.952412 3.753407 2.139997 3.844592 3.094723 13 H 2.139353 4.542717 3.371910 4.934511 4.242518 14 H 2.159011 4.459044 3.845747 4.094966 3.266414 15 H 1.084938 2.815591 2.345320 4.283507 4.895968 16 H 1.079714 2.707841 3.019479 3.315864 4.107063 11 12 13 14 15 11 H 0.000000 12 H 1.821973 0.000000 13 H 2.778035 2.457578 0.000000 14 H 2.746414 3.116762 1.821289 0.000000 15 H 4.445142 3.271680 2.466346 3.088751 0.000000 16 H 4.443896 3.818617 3.047886 2.465498 1.831807 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538583 -1.415697 0.483386 2 6 0 -1.354452 -0.624300 -0.304031 3 6 0 -1.261434 0.775644 -0.290709 4 6 0 -0.353631 1.440532 0.518783 5 6 0 1.600066 0.614055 -0.255595 6 6 0 1.516078 -0.769922 -0.204085 7 1 0 -0.544504 -2.496481 0.358689 8 1 0 -0.171962 -1.087401 1.449377 9 1 0 -1.923414 -1.094913 -1.104839 10 1 0 -1.758287 1.329379 -1.085954 11 1 0 -0.238427 2.518951 0.429263 12 1 0 -0.072046 1.049798 1.493918 13 1 0 2.172895 1.141179 0.498138 14 1 0 1.501288 1.148314 -1.194784 15 1 0 2.001036 -1.317168 0.597431 16 1 0 1.385156 -1.313534 -1.127734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3418332 3.4989262 2.2847513 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 224.5347705423 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= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999152 -0.004361 -0.000506 0.040929 Ang= -4.72 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) = -234.543283715 A.U. after 13 cycles NFock= 13 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 0.003758844 0.002093957 -0.003137939 2 6 -0.001333822 -0.000120725 0.000060518 3 6 -0.001957338 -0.001518708 -0.000855914 4 6 0.002003454 -0.001874004 -0.000839224 5 6 -0.004335396 -0.001640571 -0.001209533 6 6 0.003685961 -0.000552599 0.002220925 7 1 -0.000081118 -0.000253871 0.000376128 8 1 -0.002360943 -0.001101708 0.002123465 9 1 -0.000296025 -0.000009998 -0.000241625 10 1 -0.000217380 -0.000343440 -0.000214537 11 1 0.000177022 0.000403273 0.000444565 12 1 0.001364943 0.000630198 0.002191364 13 1 -0.001997248 -0.001602741 -0.001744568 14 1 0.000226726 0.002243373 0.000456066 15 1 0.000193431 0.000055734 -0.000811570 16 1 0.001168887 0.003591830 0.001181879 ------------------------------------------------------------------- Cartesian Forces: Max 0.004335396 RMS 0.001693183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003253831 RMS 0.000939485 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03307 0.00077 0.00177 0.01221 0.01354 Eigenvalues --- 0.01514 0.01542 0.01790 0.02063 0.02362 Eigenvalues --- 0.02680 0.02788 0.03183 0.03679 0.04621 Eigenvalues --- 0.04764 0.05105 0.05554 0.05725 0.05947 Eigenvalues --- 0.06408 0.07478 0.09316 0.12495 0.12693 Eigenvalues --- 0.13544 0.15449 0.16231 0.24950 0.31207 Eigenvalues --- 0.31705 0.32805 0.33236 0.34021 0.34989 Eigenvalues --- 0.35187 0.35357 0.36300 0.36341 0.54820 Eigenvalues --- 0.57039 0.618051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D44 D6 1 0.60751 0.50578 -0.18714 0.18545 -0.17146 D22 D25 D42 A31 A17 1 0.17066 0.16980 -0.14998 0.14931 -0.14124 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02809 -0.07378 -0.00111 -0.03307 2 R2 -0.50200 0.60751 -0.00012 0.00077 3 R3 0.00288 0.00144 -0.00054 0.00177 4 R4 0.00335 -0.00191 -0.00071 0.01221 5 R5 -0.03349 0.06915 0.00030 0.01354 6 R6 0.00012 0.00010 -0.00052 0.01514 7 R7 0.01818 -0.06674 -0.00048 0.01542 8 R8 0.00016 -0.00070 -0.00013 0.01790 9 R9 -0.28935 0.50578 0.00064 0.02063 10 R10 0.00284 -0.00011 0.00053 0.02362 11 R11 -0.00869 -0.00552 0.00053 0.02680 12 R12 0.05602 -0.09374 0.00148 0.02788 13 R13 -0.01383 0.00226 0.00018 0.03183 14 R14 0.00129 -0.00526 0.00141 0.03679 15 R15 0.00130 0.00045 -0.00046 0.04621 16 R16 0.00209 -0.00291 0.00325 0.04764 17 R17 -0.11828 0.07238 -0.00179 0.05105 18 A1 0.02733 -0.02761 0.00104 0.05554 19 A2 0.04471 0.01862 -0.00128 0.05725 20 A3 -0.01306 0.03394 0.00181 0.05947 21 A4 -0.02560 -0.00390 0.00057 0.06408 22 A5 0.07935 -0.13322 0.00392 0.07478 23 A6 -0.06759 0.01076 -0.00007 0.09316 24 A7 0.06015 0.02714 0.00005 0.12495 25 A8 -0.03639 -0.00350 -0.00072 0.12693 26 A9 -0.02315 -0.01986 0.00303 0.13544 27 A10 0.05162 0.03909 -0.00125 0.15449 28 A11 -0.02449 -0.01920 -0.00091 0.16231 29 A12 -0.02354 -0.01914 -0.00286 0.24950 30 A13 -0.01386 -0.00059 0.00111 0.31207 31 A14 -0.07263 0.01042 -0.00049 0.31705 32 A15 -0.05013 0.03424 -0.00154 0.32805 33 A16 0.04815 0.01510 0.00125 0.33236 34 A17 0.08281 -0.14124 0.00260 0.34021 35 A18 0.07636 0.01006 -0.00113 0.34989 36 A19 0.03617 -0.01398 -0.00012 0.35187 37 A20 0.02412 -0.05579 0.00077 0.35357 38 A21 0.03855 -0.07329 -0.00024 0.36300 39 A22 -0.02742 0.02660 -0.00043 0.36341 40 A23 -0.00484 0.01869 -0.00119 0.54820 41 A24 -0.01223 0.01767 -0.00152 0.57039 42 A25 0.07377 -0.01807 0.00194 0.61805 43 A26 0.01857 -0.08660 0.000001000.00000 44 A27 0.00384 -0.06605 0.000001000.00000 45 A28 -0.04038 0.05566 0.000001000.00000 46 A29 0.00689 0.02132 0.000001000.00000 47 A30 -0.01263 -0.00016 0.000001000.00000 48 A31 -0.05837 0.14931 0.000001000.00000 49 A32 0.00147 0.05981 0.000001000.00000 50 D1 0.10952 -0.01676 0.000001000.00000 51 D2 0.10900 -0.00107 0.000001000.00000 52 D3 0.09985 -0.00085 0.000001000.00000 53 D4 0.09933 0.01484 0.000001000.00000 54 D5 0.21920 -0.18714 0.000001000.00000 55 D6 0.21868 -0.17146 0.000001000.00000 56 D7 -0.11006 -0.02141 0.000001000.00000 57 D8 -0.12431 -0.00619 0.000001000.00000 58 D9 -0.13632 -0.01144 0.000001000.00000 59 D10 -0.05827 -0.01513 0.000001000.00000 60 D11 -0.07253 0.00009 0.000001000.00000 61 D12 -0.08454 -0.00516 0.000001000.00000 62 D13 -0.10911 -0.03490 0.000001000.00000 63 D14 -0.12336 -0.01967 0.000001000.00000 64 D15 -0.13537 -0.02492 0.000001000.00000 65 D16 -0.02604 0.02300 0.000001000.00000 66 D17 -0.01196 0.02379 0.000001000.00000 67 D18 -0.02373 0.00529 0.000001000.00000 68 D19 -0.00965 0.00607 0.000001000.00000 69 D20 -0.11619 0.00958 0.000001000.00000 70 D21 -0.09959 0.03267 0.000001000.00000 71 D22 -0.19481 0.17066 0.000001000.00000 72 D23 -0.13034 0.00872 0.000001000.00000 73 D24 -0.11374 0.03181 0.000001000.00000 74 D25 -0.20896 0.16980 0.000001000.00000 75 D26 0.09409 0.02180 0.000001000.00000 76 D27 0.10524 0.01866 0.000001000.00000 77 D28 0.11366 0.00884 0.000001000.00000 78 D29 0.16102 0.00430 0.000001000.00000 79 D30 0.17216 0.00116 0.000001000.00000 80 D31 0.18058 -0.00867 0.000001000.00000 81 D32 0.05849 0.02869 0.000001000.00000 82 D33 0.06963 0.02555 0.000001000.00000 83 D34 0.07806 0.01573 0.000001000.00000 84 D35 0.02148 -0.10476 0.000001000.00000 85 D36 -0.10327 0.02514 0.000001000.00000 86 D37 0.01363 -0.00106 0.000001000.00000 87 D38 -0.04017 0.09211 0.000001000.00000 88 D39 0.06890 -0.08405 0.000001000.00000 89 D40 0.05456 -0.06698 0.000001000.00000 90 D41 0.00075 0.02618 0.000001000.00000 91 D42 0.10982 -0.14998 0.000001000.00000 92 D43 -0.05797 0.09228 0.000001000.00000 93 D44 -0.11178 0.18545 0.000001000.00000 94 D45 -0.00271 0.00929 0.000001000.00000 95 D46 -0.06035 0.02164 0.000001000.00000 96 D47 0.04247 -0.12714 0.000001000.00000 97 D48 0.09849 -0.05480 0.000001000.00000 RFO step: Lambda0=3.728256195D-05 Lambda=-1.11923426D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02513378 RMS(Int)= 0.00050224 Iteration 2 RMS(Cart)= 0.00051151 RMS(Int)= 0.00022644 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00022644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61300 0.00096 0.00000 0.00069 0.00091 2.61391 R2 4.27232 0.00033 0.00000 0.00471 0.00463 4.27695 R3 2.05597 -0.00024 0.00000 -0.00124 -0.00124 2.05473 R4 2.04870 -0.00053 0.00000 -0.00014 -0.00014 2.04856 R5 2.65146 0.00143 0.00000 0.00802 0.00821 2.65967 R6 2.05840 -0.00027 0.00000 -0.00032 -0.00032 2.05808 R7 2.61948 -0.00127 0.00000 -0.00605 -0.00606 2.61342 R8 2.05789 -0.00005 0.00000 0.00010 0.00010 2.05800 R9 4.26746 -0.00005 0.00000 0.04559 0.04555 4.31301 R10 2.05648 -0.00037 0.00000 -0.00180 -0.00180 2.05468 R11 2.05525 -0.00145 0.00000 -0.00636 -0.00633 2.04892 R12 2.62195 0.00204 0.00000 -0.00233 -0.00253 2.61943 R13 2.04764 0.00255 0.00000 0.00572 0.00557 2.05320 R14 2.05039 -0.00065 0.00000 -0.00184 -0.00184 2.04854 R15 2.05024 0.00068 0.00000 0.00258 0.00258 2.05282 R16 2.04036 0.00325 0.00000 0.00839 0.00839 2.04876 R17 4.64415 -0.00134 0.00000 -0.09843 -0.09838 4.54577 A1 1.77174 0.00069 0.00000 0.01843 0.01844 1.79018 A2 2.09449 0.00040 0.00000 0.00084 0.00069 2.09518 A3 2.13368 -0.00185 0.00000 -0.02722 -0.02785 2.10583 A4 1.82745 -0.00042 0.00000 -0.00505 -0.00499 1.82246 A5 1.44760 0.00145 0.00000 0.02536 0.02591 1.47351 A6 1.98754 0.00071 0.00000 0.01030 0.01005 1.99759 A7 2.12531 0.00030 0.00000 0.00453 0.00437 2.12969 A8 2.07097 -0.00024 0.00000 0.00004 0.00011 2.07108 A9 2.06313 -0.00009 0.00000 -0.00500 -0.00491 2.05822 A10 2.12650 -0.00001 0.00000 0.00229 0.00190 2.12840 A11 2.06027 0.00025 0.00000 -0.00179 -0.00159 2.05868 A12 2.07300 -0.00033 0.00000 -0.00128 -0.00109 2.07190 A13 1.76276 0.00037 0.00000 0.01710 0.01648 1.77924 A14 2.09050 -0.00014 0.00000 0.00552 0.00557 2.09607 A15 2.11862 -0.00091 0.00000 -0.01516 -0.01524 2.10338 A16 1.81614 0.00050 0.00000 0.00881 0.00890 1.82503 A17 1.52276 -0.00024 0.00000 -0.03948 -0.03926 1.48350 A18 1.98490 0.00075 0.00000 0.01398 0.01397 1.99887 A19 1.87545 0.00182 0.00000 0.02324 0.02279 1.89824 A20 1.61159 -0.00089 0.00000 -0.02446 -0.02447 1.58713 A21 1.60866 -0.00024 0.00000 -0.01218 -0.01160 1.59706 A22 2.08452 0.00038 0.00000 0.01215 0.01252 2.09704 A23 2.11505 -0.00159 0.00000 -0.02303 -0.02312 2.09193 A24 1.99402 0.00091 0.00000 0.01694 0.01668 2.01070 A25 1.92967 -0.00185 0.00000 -0.01941 -0.02009 1.90958 A26 1.60832 0.00070 0.00000 -0.01878 -0.01864 1.58968 A27 1.57691 0.00054 0.00000 0.01190 0.01222 1.58913 A28 2.09844 -0.00066 0.00000 -0.00380 -0.00418 2.09426 A29 2.06893 0.00169 0.00000 0.02361 0.02365 2.09258 A30 2.01776 -0.00077 0.00000 -0.00778 -0.00783 2.00993 A31 1.43019 0.00059 0.00000 0.04605 0.04625 1.47644 A32 1.34985 -0.00021 0.00000 0.02581 0.02575 1.37560 D1 -1.00377 -0.00021 0.00000 -0.00615 -0.00599 -1.00977 D2 1.90106 -0.00040 0.00000 -0.00894 -0.00876 1.89231 D3 -3.00446 -0.00038 0.00000 -0.01366 -0.01362 -3.01809 D4 -0.09963 -0.00057 0.00000 -0.01646 -0.01638 -0.11601 D5 0.54725 0.00161 0.00000 0.03058 0.03024 0.57750 D6 -2.83109 0.00142 0.00000 0.02778 0.02748 -2.80361 D7 0.81924 0.00003 0.00000 0.03142 0.03128 0.85051 D8 2.97505 -0.00090 0.00000 0.01259 0.01284 2.98790 D9 -1.28977 -0.00163 0.00000 0.00487 0.00496 -1.28481 D10 3.01010 0.00062 0.00000 0.03878 0.03854 3.04864 D11 -1.11727 -0.00031 0.00000 0.01995 0.02011 -1.09716 D12 0.90109 -0.00104 0.00000 0.01222 0.01223 0.91332 D13 -1.30254 0.00170 0.00000 0.05545 0.05506 -1.24747 D14 0.85328 0.00077 0.00000 0.03662 0.03663 0.88991 D15 2.87164 0.00004 0.00000 0.02889 0.02875 2.90039 D16 -0.00791 0.00001 0.00000 0.00406 0.00405 -0.00386 D17 2.89994 -0.00048 0.00000 0.00001 0.00006 2.90000 D18 -2.91377 0.00022 0.00000 0.00619 0.00615 -2.90762 D19 -0.00592 -0.00027 0.00000 0.00214 0.00216 -0.00376 D20 1.05446 -0.00116 0.00000 -0.04046 -0.04043 1.01402 D21 3.03270 -0.00035 0.00000 -0.01491 -0.01475 3.01795 D22 -0.57765 -0.00089 0.00000 -0.00045 -0.00035 -0.57800 D23 -1.85175 -0.00074 0.00000 -0.03632 -0.03636 -1.88810 D24 0.12650 0.00007 0.00000 -0.01077 -0.01068 0.11582 D25 2.79933 -0.00048 0.00000 0.00369 0.00373 2.80306 D26 -0.93822 0.00084 0.00000 0.05878 0.05922 -0.87901 D27 -3.06574 0.00034 0.00000 0.04972 0.05014 -3.01560 D28 1.22102 -0.00050 0.00000 0.03496 0.03516 1.25618 D29 -3.11576 0.00063 0.00000 0.04152 0.04166 -3.07410 D30 1.03991 0.00013 0.00000 0.03245 0.03258 1.07249 D31 -0.95651 -0.00071 0.00000 0.01770 0.01760 -0.93891 D32 1.18158 -0.00012 0.00000 0.03655 0.03666 1.21824 D33 -0.94594 -0.00062 0.00000 0.02748 0.02758 -0.91835 D34 -2.94236 -0.00146 0.00000 0.01272 0.01260 -2.92976 D35 2.13564 0.00097 0.00000 -0.00572 -0.00540 2.13024 D36 -1.44860 0.00026 0.00000 0.00640 0.00669 -1.44190 D37 0.06420 -0.00076 0.00000 -0.04888 -0.04862 0.01558 D38 -1.77477 0.00001 0.00000 -0.00899 -0.00892 -1.78369 D39 1.84806 -0.00042 0.00000 -0.03461 -0.03473 1.81333 D40 1.86350 -0.00050 0.00000 -0.05840 -0.05812 1.80537 D41 0.02453 0.00027 0.00000 -0.01851 -0.01842 0.00611 D42 -2.63583 -0.00016 0.00000 -0.04413 -0.04423 -2.68006 D43 -1.74555 -0.00098 0.00000 -0.03894 -0.03863 -1.78418 D44 2.69866 -0.00021 0.00000 0.00095 0.00107 2.69973 D45 0.03831 -0.00064 0.00000 -0.02467 -0.02474 0.01357 D46 -1.57111 -0.00166 0.00000 -0.01913 -0.01885 -1.58996 D47 2.00703 -0.00058 0.00000 -0.02705 -0.02728 1.97975 D48 -0.87870 -0.00086 0.00000 0.00140 0.00158 -0.87712 Item Value Threshold Converged? Maximum Force 0.003254 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.096597 0.001800 NO RMS Displacement 0.025046 0.001200 NO Predicted change in Energy=-5.750401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898611 -1.268776 -0.011137 2 6 0 1.837596 -2.020375 1.148466 3 6 0 1.851951 -3.427581 1.127339 4 6 0 1.923426 -4.141018 -0.055236 5 6 0 3.864452 -3.356110 -0.963773 6 6 0 3.834001 -1.970357 -0.951569 7 1 0 2.001368 -0.187812 0.045524 8 1 0 1.445730 -1.629060 -0.927796 9 1 0 2.004082 -1.522842 2.102858 10 1 0 2.032355 -3.950412 2.065486 11 1 0 2.048574 -5.220871 -0.033817 12 1 0 1.458152 -3.759643 -0.957261 13 1 0 3.672924 -3.898090 -1.885768 14 1 0 4.457306 -3.889403 -0.229423 15 1 0 3.612664 -1.424010 -1.864021 16 1 0 4.412940 -1.423590 -0.215859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383222 0.000000 3 C 2.441054 1.407439 0.000000 4 C 2.872688 2.439958 1.382962 0.000000 5 C 3.021425 3.217746 2.903105 2.282345 0.000000 6 C 2.263264 2.897979 3.220851 3.027454 1.386141 7 H 1.087315 2.145131 3.418882 3.955258 3.811545 8 H 1.084052 2.148848 2.761027 2.701756 2.972240 9 H 2.131818 1.089091 2.145417 3.393924 4.028160 10 H 3.394322 2.145670 1.089044 2.132055 3.589733 11 H 3.955004 3.418403 2.145420 1.087292 2.763976 12 H 2.700662 2.757375 2.147300 1.084239 2.439910 13 H 3.684524 4.012582 3.551919 2.543738 1.086508 14 H 3.669094 3.500675 2.973543 2.552292 1.084042 15 H 2.528884 3.547054 4.007822 3.675235 2.146358 16 H 2.527396 2.974884 3.518356 3.688888 2.143559 6 7 8 9 10 6 C 0.000000 7 H 2.744122 0.000000 8 H 2.412652 1.825728 0.000000 9 H 3.588648 2.452537 3.083488 0.000000 10 H 4.033505 4.270640 3.833085 2.428022 0.000000 11 H 3.820452 5.033906 3.750163 4.271155 2.453854 12 H 2.974262 3.749486 2.130824 3.829575 3.082710 13 H 2.148215 4.504459 3.320632 4.933150 4.278622 14 H 2.143068 4.450730 3.829682 4.130187 3.339268 15 H 1.086303 2.787619 2.369423 4.281755 4.931643 16 H 1.084155 2.722343 3.058334 3.344981 4.154100 11 12 13 14 15 11 H 0.000000 12 H 1.826618 0.000000 13 H 2.796066 2.405515 0.000000 14 H 2.759176 3.088933 1.832706 0.000000 15 H 4.495795 3.304439 2.474909 3.076279 0.000000 16 H 4.476908 3.838957 3.075608 2.466249 1.832179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423008 -1.441128 0.486992 2 6 0 -1.311287 -0.721147 -0.291398 3 6 0 -1.333972 0.686108 -0.290026 4 6 0 -0.471789 1.431138 0.493653 5 6 0 1.568486 0.713296 -0.235102 6 6 0 1.585377 -0.672646 -0.218833 7 1 0 -0.353767 -2.520634 0.376877 8 1 0 -0.107286 -1.067567 1.454433 9 1 0 -1.851376 -1.239227 -1.082609 10 1 0 -1.887376 1.188528 -1.082072 11 1 0 -0.435156 2.512603 0.387377 12 1 0 -0.149994 1.062817 1.461312 13 1 0 2.066472 1.274408 0.550813 14 1 0 1.450197 1.240603 -1.174838 15 1 0 2.092495 -1.200141 0.584058 16 1 0 1.492954 -1.225119 -1.147070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3420061 3.4557197 2.2556257 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 223.9710422573 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: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999361 0.003102 0.000554 -0.035605 Ang= 4.10 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) = -234.543869935 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 -0.000240693 -0.000140037 -0.000265292 2 6 -0.000059070 -0.000093065 0.000213735 3 6 0.000137514 0.000218816 -0.000281263 4 6 0.000149541 -0.000045074 0.000030503 5 6 -0.000395484 0.000149728 0.000000290 6 6 0.000551916 -0.000056257 0.000076189 7 1 0.000007012 -0.000006234 0.000048510 8 1 -0.000297063 0.000116341 0.000177652 9 1 0.000032735 -0.000010068 -0.000007429 10 1 -0.000059096 0.000012900 0.000044909 11 1 0.000074465 0.000029950 0.000028359 12 1 0.000465883 -0.000091133 -0.000191213 13 1 -0.000374474 0.000123595 0.000220638 14 1 -0.000092159 -0.000315166 0.000035009 15 1 0.000050267 -0.000000183 -0.000041957 16 1 0.000048706 0.000105887 -0.000088640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551916 RMS 0.000183723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424767 RMS 0.000102996 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03381 0.00164 0.00543 0.01204 0.01347 Eigenvalues --- 0.01477 0.01555 0.01818 0.02075 0.02358 Eigenvalues --- 0.02668 0.02820 0.03180 0.03692 0.04632 Eigenvalues --- 0.04830 0.05319 0.05546 0.05734 0.05942 Eigenvalues --- 0.06350 0.07444 0.09383 0.12485 0.12689 Eigenvalues --- 0.13449 0.15509 0.16269 0.25491 0.31387 Eigenvalues --- 0.31787 0.32814 0.33237 0.34236 0.34992 Eigenvalues --- 0.35188 0.35378 0.36301 0.36341 0.54802 Eigenvalues --- 0.57072 0.618121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D44 D22 D5 1 0.60766 0.50306 0.18918 0.17930 -0.17275 D25 D6 A31 D42 A17 1 0.16649 -0.15842 0.15444 -0.15204 -0.14577 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02793 -0.07451 0.00003 -0.03381 2 R2 -0.50135 0.60766 0.00024 0.00164 3 R3 0.00298 0.00149 -0.00015 0.00543 4 R4 0.00336 -0.00098 -0.00003 0.01204 5 R5 -0.03331 0.06460 0.00002 0.01347 6 R6 0.00015 0.00025 -0.00010 0.01477 7 R7 0.01962 -0.06636 -0.00015 0.01555 8 R8 0.00015 -0.00022 -0.00003 0.01818 9 R9 -0.29577 0.50306 0.00007 0.02075 10 R10 0.00298 0.00000 0.00006 0.02358 11 R11 -0.00833 0.00510 0.00004 0.02668 12 R12 0.05570 -0.09336 0.00004 0.02820 13 R13 -0.01326 -0.01346 0.00007 0.03180 14 R14 0.00144 -0.00470 0.00007 0.03692 15 R15 0.00110 0.00030 -0.00004 0.04632 16 R16 0.00142 -0.00658 -0.00016 0.04830 17 R17 -0.10979 0.03636 0.00008 0.05319 18 A1 0.02742 -0.02917 0.00010 0.05546 19 A2 0.04450 0.01731 -0.00014 0.05734 20 A3 -0.01438 0.04047 0.00004 0.05942 21 A4 -0.02574 -0.00245 -0.00001 0.06350 22 A5 0.07760 -0.12640 -0.00001 0.07444 23 A6 -0.06896 0.00976 -0.00005 0.09383 24 A7 0.05815 0.02551 0.00018 0.12485 25 A8 -0.03551 -0.00274 -0.00002 0.12689 26 A9 -0.02199 -0.01926 0.00065 0.13449 27 A10 0.05054 0.04127 -0.00047 0.15509 28 A11 -0.02416 -0.02117 -0.00024 0.16269 29 A12 -0.02292 -0.01683 -0.00005 0.25491 30 A13 -0.01648 -0.00390 -0.00008 0.31387 31 A14 -0.07294 0.01223 -0.00021 0.31787 32 A15 -0.04725 0.04345 0.00012 0.32814 33 A16 0.04812 0.01702 0.00003 0.33237 34 A17 0.08651 -0.14577 -0.00005 0.34236 35 A18 0.07554 -0.00020 -0.00009 0.34992 36 A19 0.03448 -0.01726 0.00000 0.35188 37 A20 0.02658 -0.06318 0.00001 0.35378 38 A21 0.03851 -0.07258 0.00000 0.36301 39 A22 -0.02823 0.02582 -0.00001 0.36341 40 A23 -0.00244 0.02849 -0.00004 0.54802 41 A24 -0.01263 0.01045 -0.00012 0.57072 42 A25 0.07321 -0.01522 0.00004 0.61812 43 A26 0.01928 -0.08684 0.000001000.00000 44 A27 0.00370 -0.06424 0.000001000.00000 45 A28 -0.03678 0.04843 0.000001000.00000 46 A29 0.00454 0.02388 0.000001000.00000 47 A30 -0.01141 -0.00194 0.000001000.00000 48 A31 -0.06330 0.15444 0.000001000.00000 49 A32 -0.00046 0.07318 0.000001000.00000 50 D1 0.11143 -0.01492 0.000001000.00000 51 D2 0.11114 -0.00059 0.000001000.00000 52 D3 0.10065 0.00090 0.000001000.00000 53 D4 0.10036 0.01523 0.000001000.00000 54 D5 0.21643 -0.17275 0.000001000.00000 55 D6 0.21614 -0.15842 0.000001000.00000 56 D7 -0.11297 -0.02228 0.000001000.00000 57 D8 -0.12668 -0.01062 0.000001000.00000 58 D9 -0.13742 -0.01699 0.000001000.00000 59 D10 -0.06139 -0.01781 0.000001000.00000 60 D11 -0.07510 -0.00615 0.000001000.00000 61 D12 -0.08584 -0.01252 0.000001000.00000 62 D13 -0.11431 -0.03783 0.000001000.00000 63 D14 -0.12801 -0.02617 0.000001000.00000 64 D15 -0.13876 -0.03254 0.000001000.00000 65 D16 -0.02550 0.02288 0.000001000.00000 66 D17 -0.01230 0.03608 0.000001000.00000 67 D18 -0.02333 0.00654 0.000001000.00000 68 D19 -0.01013 0.01975 0.000001000.00000 69 D20 -0.11363 0.01440 0.000001000.00000 70 D21 -0.10169 0.03909 0.000001000.00000 71 D22 -0.19553 0.17930 0.000001000.00000 72 D23 -0.12687 0.00159 0.000001000.00000 73 D24 -0.11493 0.02628 0.000001000.00000 74 D25 -0.20877 0.16649 0.000001000.00000 75 D26 0.08833 0.01837 0.000001000.00000 76 D27 0.09980 0.02057 0.000001000.00000 77 D28 0.11029 0.01464 0.000001000.00000 78 D29 0.15671 -0.00118 0.000001000.00000 79 D30 0.16818 0.00102 0.000001000.00000 80 D31 0.17867 -0.00492 0.000001000.00000 81 D32 0.05643 0.03447 0.000001000.00000 82 D33 0.06790 0.03666 0.000001000.00000 83 D34 0.07839 0.03073 0.000001000.00000 84 D35 0.01911 -0.11019 0.000001000.00000 85 D36 -0.10438 0.02495 0.000001000.00000 86 D37 0.01379 0.00530 0.000001000.00000 87 D38 -0.04157 0.10067 0.000001000.00000 88 D39 0.06983 -0.07374 0.000001000.00000 89 D40 0.05670 -0.07300 0.000001000.00000 90 D41 0.00134 0.02237 0.000001000.00000 91 D42 0.11274 -0.15204 0.000001000.00000 92 D43 -0.05622 0.09381 0.000001000.00000 93 D44 -0.11158 0.18918 0.000001000.00000 94 D45 -0.00019 0.01477 0.000001000.00000 95 D46 -0.05989 0.03021 0.000001000.00000 96 D47 0.04527 -0.13342 0.000001000.00000 97 D48 0.09991 -0.04788 0.000001000.00000 RFO step: Lambda0=3.161824248D-08 Lambda=-4.76634249D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01305640 RMS(Int)= 0.00014028 Iteration 2 RMS(Cart)= 0.00014174 RMS(Int)= 0.00005373 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61391 0.00006 0.00000 0.00017 0.00018 2.61409 R2 4.27695 0.00042 0.00000 -0.00523 -0.00520 4.27175 R3 2.05473 0.00000 0.00000 0.00005 0.00005 2.05478 R4 2.04856 -0.00007 0.00000 -0.00003 -0.00003 2.04853 R5 2.65967 -0.00015 0.00000 -0.00110 -0.00110 2.65858 R6 2.05808 -0.00001 0.00000 -0.00004 -0.00004 2.05804 R7 2.61342 -0.00007 0.00000 0.00004 0.00004 2.61346 R8 2.05800 0.00002 0.00000 0.00019 0.00019 2.05819 R9 4.31301 -0.00032 0.00000 -0.00217 -0.00228 4.31073 R10 2.05468 -0.00002 0.00000 -0.00003 -0.00003 2.05465 R11 2.04892 0.00000 0.00000 0.00034 0.00038 2.04929 R12 2.61943 0.00006 0.00000 0.00017 0.00017 2.61959 R13 2.05320 -0.00009 0.00000 -0.00185 -0.00182 2.05138 R14 2.04854 0.00013 0.00000 0.00042 0.00042 2.04897 R15 2.05282 0.00002 0.00000 -0.00004 -0.00004 2.05278 R16 2.04876 0.00002 0.00000 -0.00018 -0.00018 2.04857 R17 4.54577 -0.00040 0.00000 -0.04966 -0.04961 4.49615 A1 1.79018 -0.00012 0.00000 -0.00256 -0.00255 1.78763 A2 2.09518 -0.00001 0.00000 -0.00157 -0.00156 2.09362 A3 2.10583 -0.00005 0.00000 -0.00018 -0.00020 2.10563 A4 1.82246 0.00000 0.00000 0.00012 0.00014 1.82259 A5 1.47351 0.00030 0.00000 0.00853 0.00850 1.48200 A6 1.99759 -0.00002 0.00000 -0.00055 -0.00056 1.99703 A7 2.12969 -0.00006 0.00000 -0.00039 -0.00045 2.12923 A8 2.07108 0.00005 0.00000 0.00044 0.00047 2.07155 A9 2.05822 0.00001 0.00000 -0.00079 -0.00077 2.05745 A10 2.12840 0.00010 0.00000 0.00288 0.00282 2.13121 A11 2.05868 -0.00007 0.00000 -0.00121 -0.00119 2.05749 A12 2.07190 -0.00003 0.00000 -0.00097 -0.00095 2.07095 A13 1.77924 -0.00004 0.00000 0.00420 0.00423 1.78347 A14 2.09607 0.00004 0.00000 -0.00071 -0.00071 2.09536 A15 2.10338 -0.00001 0.00000 0.00424 0.00425 2.10763 A16 1.82503 -0.00003 0.00000 0.00207 0.00203 1.82706 A17 1.48350 0.00000 0.00000 -0.00915 -0.00921 1.47429 A18 1.99887 0.00000 0.00000 -0.00248 -0.00246 1.99641 A19 1.89824 0.00015 0.00000 0.00298 0.00279 1.90103 A20 1.58713 -0.00004 0.00000 -0.00236 -0.00234 1.58478 A21 1.59706 -0.00015 0.00000 -0.00747 -0.00736 1.58970 A22 2.09704 -0.00005 0.00000 -0.00332 -0.00326 2.09378 A23 2.09193 0.00012 0.00000 0.00676 0.00676 2.09869 A24 2.01070 -0.00006 0.00000 -0.00075 -0.00081 2.00990 A25 1.90958 -0.00019 0.00000 -0.00101 -0.00116 1.90843 A26 1.58968 0.00011 0.00000 -0.00688 -0.00687 1.58281 A27 1.58913 0.00008 0.00000 0.00875 0.00884 1.59797 A28 2.09426 -0.00005 0.00000 -0.00212 -0.00211 2.09214 A29 2.09258 0.00010 0.00000 0.00194 0.00193 2.09451 A30 2.00993 -0.00005 0.00000 -0.00016 -0.00015 2.00978 A31 1.47644 -0.00002 0.00000 0.01955 0.01956 1.49600 A32 1.37560 0.00005 0.00000 0.01302 0.01290 1.38851 D1 -1.00977 -0.00010 0.00000 -0.00275 -0.00269 -1.01245 D2 1.89231 -0.00010 0.00000 -0.00648 -0.00644 1.88587 D3 -3.01809 -0.00001 0.00000 -0.00019 -0.00017 -3.01826 D4 -0.11601 0.00000 0.00000 -0.00392 -0.00393 -0.11994 D5 0.57750 0.00018 0.00000 0.00579 0.00582 0.58332 D6 -2.80361 0.00019 0.00000 0.00206 0.00206 -2.80155 D7 0.85051 0.00008 0.00000 0.02364 0.02361 0.87412 D8 2.98790 0.00003 0.00000 0.01812 0.01811 3.00601 D9 -1.28481 -0.00001 0.00000 0.01802 0.01798 -1.26683 D10 3.04864 0.00001 0.00000 0.02069 0.02069 3.06933 D11 -1.09716 -0.00004 0.00000 0.01518 0.01519 -1.08197 D12 0.91332 -0.00008 0.00000 0.01508 0.01507 0.92838 D13 -1.24747 0.00007 0.00000 0.02215 0.02215 -1.22532 D14 0.88991 0.00002 0.00000 0.01664 0.01665 0.90656 D15 2.90039 -0.00002 0.00000 0.01654 0.01653 2.91691 D16 -0.00386 0.00008 0.00000 -0.00040 -0.00037 -0.00423 D17 2.90000 0.00011 0.00000 0.00277 0.00275 2.90275 D18 -2.90762 0.00007 0.00000 0.00315 0.00320 -2.90443 D19 -0.00376 0.00010 0.00000 0.00632 0.00632 0.00256 D20 1.01402 0.00006 0.00000 -0.00775 -0.00781 1.00621 D21 3.01795 0.00001 0.00000 -0.00240 -0.00249 3.01546 D22 -0.57800 0.00009 0.00000 -0.00038 -0.00038 -0.57838 D23 -1.88810 0.00003 0.00000 -0.01091 -0.01093 -1.89903 D24 0.11582 -0.00002 0.00000 -0.00557 -0.00561 0.11022 D25 2.80306 0.00006 0.00000 -0.00354 -0.00350 2.79956 D26 -0.87901 0.00001 0.00000 0.02829 0.02828 -0.85072 D27 -3.01560 0.00004 0.00000 0.03216 0.03213 -2.98347 D28 1.25618 0.00011 0.00000 0.03322 0.03321 1.28940 D29 -3.07410 0.00000 0.00000 0.02618 0.02616 -3.04794 D30 1.07249 0.00003 0.00000 0.03005 0.03000 1.10249 D31 -0.93891 0.00010 0.00000 0.03111 0.03109 -0.90783 D32 1.21824 0.00000 0.00000 0.03095 0.03092 1.24916 D33 -0.91835 0.00003 0.00000 0.03482 0.03476 -0.88359 D34 -2.92976 0.00010 0.00000 0.03588 0.03585 -2.89391 D35 2.13024 -0.00004 0.00000 -0.00747 -0.00768 2.12257 D36 -1.44190 0.00005 0.00000 -0.00523 -0.00538 -1.44728 D37 0.01558 -0.00003 0.00000 -0.02779 -0.02780 -0.01222 D38 -1.78369 -0.00002 0.00000 -0.01741 -0.01738 -1.80107 D39 1.81333 -0.00001 0.00000 -0.01652 -0.01652 1.79682 D40 1.80537 0.00001 0.00000 -0.03032 -0.03042 1.77495 D41 0.00611 0.00001 0.00000 -0.01995 -0.02000 -0.01389 D42 -2.68006 0.00003 0.00000 -0.01906 -0.01914 -2.69919 D43 -1.78418 0.00000 0.00000 -0.02371 -0.02373 -1.80791 D44 2.69973 0.00001 0.00000 -0.01333 -0.01331 2.68643 D45 0.01357 0.00003 0.00000 -0.01244 -0.01244 0.00113 D46 -1.58996 -0.00012 0.00000 -0.00855 -0.00859 -1.59855 D47 1.97975 -0.00017 0.00000 -0.01677 -0.01687 1.96288 D48 -0.87712 0.00002 0.00000 0.02570 0.02580 -0.85132 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.046454 0.001800 NO RMS Displacement 0.013043 0.001200 NO Predicted change in Energy=-2.428724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.897274 -1.270188 -0.017781 2 6 0 1.834639 -2.017111 1.144866 3 6 0 1.852894 -3.423763 1.129096 4 6 0 1.929527 -4.144786 -0.048570 5 6 0 3.859878 -3.354634 -0.972151 6 6 0 3.838894 -1.968921 -0.940706 7 1 0 1.996773 -0.188762 0.036336 8 1 0 1.443538 -1.633285 -0.932887 9 1 0 2.000218 -1.516243 2.097644 10 1 0 2.029280 -3.941507 2.070939 11 1 0 2.059720 -5.223830 -0.018934 12 1 0 1.466879 -3.774388 -0.956739 13 1 0 3.649140 -3.879188 -1.898884 14 1 0 4.454323 -3.908291 -0.254005 15 1 0 3.624152 -1.410376 -1.847307 16 1 0 4.419001 -1.434677 -0.196903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383317 0.000000 3 C 2.440324 1.406859 0.000000 4 C 2.874943 2.441371 1.382984 0.000000 5 C 3.017872 3.220609 2.906545 2.281139 0.000000 6 C 2.260511 2.892918 3.216340 3.029188 1.386229 7 H 1.087342 2.144292 3.417610 3.957507 3.809325 8 H 1.084036 2.148799 2.761369 2.706628 2.967032 9 H 2.132174 1.089069 2.144393 3.394182 4.032575 10 H 3.393541 2.144480 1.089145 2.131570 3.599431 11 H 3.956977 3.418792 2.144992 1.087274 2.764612 12 H 2.708855 2.764058 2.150036 1.084440 2.429583 13 H 3.662576 4.003019 3.550011 2.539936 1.085542 14 H 3.681560 3.520817 2.985828 2.544155 1.084267 15 H 2.519707 3.538868 4.006253 3.685676 2.145136 16 H 2.533426 2.969597 3.507085 3.682957 2.144729 6 7 8 9 10 6 C 0.000000 7 H 2.741713 0.000000 8 H 2.418769 1.825407 0.000000 9 H 3.580115 2.451777 3.083457 0.000000 10 H 4.029368 4.268930 3.833268 2.425585 0.000000 11 H 3.822245 5.035765 3.755929 4.269619 2.452110 12 H 2.981011 3.758151 2.141363 3.835743 3.084000 13 H 2.145515 4.482705 3.292705 4.926936 4.288044 14 H 2.147433 4.467522 3.834235 4.156294 3.359658 15 H 1.086284 2.772872 2.375064 4.267436 4.929797 16 H 1.084059 2.733843 3.071562 3.334984 4.139815 11 12 13 14 15 11 H 0.000000 12 H 1.825328 0.000000 13 H 2.805090 2.379261 0.000000 14 H 2.742266 3.071903 1.831610 0.000000 15 H 4.509194 3.321971 2.469478 3.076910 0.000000 16 H 4.467164 3.842736 3.076534 2.474525 1.831996 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420423 -1.439186 0.491758 2 6 0 -1.311347 -0.722836 -0.287128 3 6 0 -1.334182 0.683831 -0.291200 4 6 0 -0.471676 1.435294 0.485995 5 6 0 1.571475 0.711667 -0.224985 6 6 0 1.580606 -0.674523 -0.230100 7 1 0 -0.352325 -2.519120 0.384904 8 1 0 -0.106337 -1.063825 1.459015 9 1 0 -1.851085 -1.243280 -1.076997 10 1 0 -1.892503 1.181946 -1.082652 11 1 0 -0.436588 2.515921 0.371194 12 1 0 -0.144344 1.077198 1.455856 13 1 0 2.060106 1.254127 0.578371 14 1 0 1.465476 1.260571 -1.154018 15 1 0 2.088275 -1.215147 0.563632 16 1 0 1.482598 -1.213869 -1.165345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407170 3.4597402 2.2555852 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 223.9963596648 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: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000173 -0.000155 0.000226 Ang= 0.04 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) = -234.543886663 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 -0.000097017 0.000130312 -0.000125524 2 6 0.000078213 -0.000187139 0.000157160 3 6 -0.000108592 -0.000137177 0.000050750 4 6 -0.000003727 0.000080896 -0.000471347 5 6 -0.000383819 -0.000034105 0.000535589 6 6 0.000075932 -0.000065642 -0.000088381 7 1 0.000066371 0.000023040 -0.000032959 8 1 -0.000130504 -0.000042718 0.000044560 9 1 -0.000068911 0.000057192 -0.000013516 10 1 0.000082357 -0.000016437 -0.000042272 11 1 0.000100004 -0.000020629 0.000096662 12 1 0.000186671 0.000137500 0.000270365 13 1 0.000002519 -0.000254802 -0.000442790 14 1 -0.000046041 0.000214529 0.000048554 15 1 0.000070311 0.000052157 0.000003258 16 1 0.000176234 0.000063023 0.000009891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535589 RMS 0.000168816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446235 RMS 0.000081745 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03376 0.00162 0.00617 0.01187 0.01346 Eigenvalues --- 0.01450 0.01534 0.01826 0.02097 0.02353 Eigenvalues --- 0.02655 0.02832 0.03163 0.03696 0.04637 Eigenvalues --- 0.04823 0.05297 0.05514 0.05717 0.05975 Eigenvalues --- 0.06342 0.07445 0.09380 0.12452 0.12681 Eigenvalues --- 0.13165 0.15422 0.16224 0.25528 0.31446 Eigenvalues --- 0.31791 0.32815 0.33239 0.34231 0.34989 Eigenvalues --- 0.35188 0.35376 0.36301 0.36342 0.54798 Eigenvalues --- 0.57074 0.618091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D44 D22 D5 1 0.60819 0.50087 0.19149 0.18250 -0.17575 D25 D6 A31 D42 A17 1 0.17090 -0.15949 0.15221 -0.14758 -0.14510 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02744 -0.07310 -0.00014 -0.03376 2 R2 -0.49958 0.60819 0.00002 0.00162 3 R3 0.00298 0.00162 0.00014 0.00617 4 R4 0.00338 -0.00091 -0.00010 0.01187 5 R5 -0.03322 0.06384 -0.00003 0.01346 6 R6 0.00015 0.00031 0.00003 0.01450 7 R7 0.02032 -0.06742 0.00008 0.01534 8 R8 0.00014 -0.00031 -0.00006 0.01826 9 R9 -0.29683 0.50087 0.00011 0.02097 10 R10 0.00299 0.00009 0.00006 0.02353 11 R11 -0.00779 0.00366 0.00001 0.02655 12 R12 0.05588 -0.09357 -0.00007 0.02832 13 R13 -0.01225 -0.01104 -0.00004 0.03163 14 R14 0.00142 -0.00486 -0.00007 0.03696 15 R15 0.00111 0.00038 0.00003 0.04637 16 R16 0.00145 -0.00629 -0.00004 0.04823 17 R17 -0.10561 0.04219 -0.00021 0.05297 18 A1 0.02855 -0.02951 0.00006 0.05514 19 A2 0.04463 0.01782 -0.00007 0.05717 20 A3 -0.01512 0.04149 -0.00008 0.05975 21 A4 -0.02608 -0.00314 0.00006 0.06342 22 A5 0.07677 -0.12794 -0.00004 0.07445 23 A6 -0.06879 0.01028 -0.00004 0.09380 24 A7 0.05748 0.02596 0.00006 0.12452 25 A8 -0.03522 -0.00347 -0.00013 0.12681 26 A9 -0.02149 -0.01854 0.00036 0.13165 27 A10 0.05084 0.03972 -0.00004 0.15422 28 A11 -0.02433 -0.01995 -0.00005 0.16224 29 A12 -0.02320 -0.01683 -0.00045 0.25528 30 A13 -0.01670 -0.00554 0.00022 0.31446 31 A14 -0.07313 0.01190 0.00004 0.31791 32 A15 -0.04642 0.04213 -0.00007 0.32815 33 A16 0.04806 0.01590 0.00006 0.33239 34 A17 0.08695 -0.14510 0.00018 0.34231 35 A18 0.07541 0.00214 -0.00003 0.34989 36 A19 0.03459 -0.01682 0.00002 0.35188 37 A20 0.02753 -0.06359 0.00004 0.35376 38 A21 0.03829 -0.07080 0.00001 0.36301 39 A22 -0.02845 0.02708 0.00004 0.36342 40 A23 -0.00251 0.02672 0.00008 0.54798 41 A24 -0.01200 0.00914 -0.00017 0.57074 42 A25 0.07330 -0.01633 0.00002 0.61809 43 A26 0.01905 -0.08418 0.000001000.00000 44 A27 0.00398 -0.06567 0.000001000.00000 45 A28 -0.03576 0.04878 0.000001000.00000 46 A29 0.00331 0.02427 0.000001000.00000 47 A30 -0.01142 -0.00259 0.000001000.00000 48 A31 -0.06514 0.15221 0.000001000.00000 49 A32 -0.00203 0.06945 0.000001000.00000 50 D1 0.11206 -0.01614 0.000001000.00000 51 D2 0.11231 0.00012 0.000001000.00000 52 D3 0.10112 0.00051 0.000001000.00000 53 D4 0.10137 0.01676 0.000001000.00000 54 D5 0.21662 -0.17575 0.000001000.00000 55 D6 0.21687 -0.15949 0.000001000.00000 56 D7 -0.11565 -0.02523 0.000001000.00000 57 D8 -0.12922 -0.01165 0.000001000.00000 58 D9 -0.13986 -0.01896 0.000001000.00000 59 D10 -0.06359 -0.02059 0.000001000.00000 60 D11 -0.07715 -0.00702 0.000001000.00000 61 D12 -0.08779 -0.01432 0.000001000.00000 62 D13 -0.11649 -0.04098 0.000001000.00000 63 D14 -0.13005 -0.02741 0.000001000.00000 64 D15 -0.14069 -0.03472 0.000001000.00000 65 D16 -0.02531 0.02424 0.000001000.00000 66 D17 -0.01259 0.03608 0.000001000.00000 67 D18 -0.02361 0.00617 0.000001000.00000 68 D19 -0.01089 0.01801 0.000001000.00000 69 D20 -0.11400 0.01667 0.000001000.00000 70 D21 -0.10295 0.03873 0.000001000.00000 71 D22 -0.19666 0.18250 0.000001000.00000 72 D23 -0.12677 0.00507 0.000001000.00000 73 D24 -0.11572 0.02712 0.000001000.00000 74 D25 -0.20942 0.17090 0.000001000.00000 75 D26 0.08550 0.01235 0.000001000.00000 76 D27 0.09687 0.01326 0.000001000.00000 77 D28 0.10719 0.00759 0.000001000.00000 78 D29 0.15422 -0.00569 0.000001000.00000 79 D30 0.16558 -0.00478 0.000001000.00000 80 D31 0.17590 -0.01046 0.000001000.00000 81 D32 0.05460 0.02730 0.000001000.00000 82 D33 0.06597 0.02821 0.000001000.00000 83 D34 0.07629 0.02253 0.000001000.00000 84 D35 0.01875 -0.10931 0.000001000.00000 85 D36 -0.10422 0.02848 0.000001000.00000 86 D37 0.01421 0.01171 0.000001000.00000 87 D38 -0.04105 0.10421 0.000001000.00000 88 D39 0.07069 -0.06989 0.000001000.00000 89 D40 0.05803 -0.06598 0.000001000.00000 90 D41 0.00277 0.02652 0.000001000.00000 91 D42 0.11451 -0.14758 0.000001000.00000 92 D43 -0.05603 0.09899 0.000001000.00000 93 D44 -0.11129 0.19149 0.000001000.00000 94 D45 0.00045 0.01739 0.000001000.00000 95 D46 -0.06079 0.03106 0.000001000.00000 96 D47 0.04514 -0.12988 0.000001000.00000 97 D48 0.09841 -0.05284 0.000001000.00000 RFO step: Lambda0=5.725181711D-07 Lambda=-9.85730989D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239475 RMS(Int)= 0.00000758 Iteration 2 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61409 0.00019 0.00000 0.00000 0.00000 2.61409 R2 4.27175 0.00013 0.00000 0.00770 0.00770 4.27944 R3 2.05478 0.00003 0.00000 -0.00003 -0.00003 2.05475 R4 2.04853 0.00003 0.00000 0.00013 0.00013 2.04866 R5 2.65858 0.00002 0.00000 0.00063 0.00063 2.65921 R6 2.05804 0.00001 0.00000 0.00003 0.00003 2.05807 R7 2.61346 -0.00005 0.00000 -0.00022 -0.00022 2.61324 R8 2.05819 -0.00002 0.00000 -0.00008 -0.00008 2.05811 R9 4.31073 -0.00020 0.00000 -0.00224 -0.00225 4.30848 R10 2.05465 0.00003 0.00000 0.00006 0.00006 2.05471 R11 2.04929 -0.00019 0.00000 -0.00099 -0.00099 2.04830 R12 2.61959 0.00001 0.00000 -0.00037 -0.00037 2.61922 R13 2.05138 0.00045 0.00000 0.00185 0.00185 2.05323 R14 2.04897 -0.00010 0.00000 -0.00035 -0.00035 2.04861 R15 2.05278 0.00001 0.00000 -0.00007 -0.00007 2.05271 R16 2.04857 0.00013 0.00000 0.00026 0.00026 2.04884 R17 4.49615 -0.00008 0.00000 0.00659 0.00659 4.50274 A1 1.78763 -0.00005 0.00000 -0.00071 -0.00070 1.78693 A2 2.09362 0.00004 0.00000 0.00154 0.00153 2.09515 A3 2.10563 -0.00005 0.00000 -0.00111 -0.00111 2.10452 A4 1.82259 -0.00004 0.00000 -0.00046 -0.00046 1.82214 A5 1.48200 0.00011 0.00000 -0.00219 -0.00219 1.47981 A6 1.99703 0.00001 0.00000 0.00091 0.00091 1.99794 A7 2.12923 -0.00001 0.00000 -0.00024 -0.00024 2.12900 A8 2.07155 -0.00005 0.00000 -0.00008 -0.00008 2.07147 A9 2.05745 0.00006 0.00000 0.00084 0.00083 2.05828 A10 2.13121 -0.00001 0.00000 -0.00127 -0.00127 2.12995 A11 2.05749 0.00004 0.00000 0.00059 0.00059 2.05808 A12 2.07095 -0.00004 0.00000 0.00028 0.00028 2.07124 A13 1.78347 -0.00001 0.00000 0.00016 0.00016 1.78363 A14 2.09536 -0.00008 0.00000 -0.00032 -0.00033 2.09503 A15 2.10763 -0.00002 0.00000 -0.00158 -0.00158 2.10605 A16 1.82706 0.00000 0.00000 -0.00316 -0.00317 1.82389 A17 1.47429 0.00002 0.00000 0.00022 0.00022 1.47451 A18 1.99641 0.00011 0.00000 0.00317 0.00318 1.99959 A19 1.90103 0.00014 0.00000 0.00107 0.00107 1.90210 A20 1.58478 -0.00002 0.00000 0.00099 0.00099 1.58577 A21 1.58970 -0.00002 0.00000 0.00102 0.00103 1.59072 A22 2.09378 -0.00002 0.00000 0.00220 0.00220 2.09597 A23 2.09869 -0.00008 0.00000 -0.00383 -0.00383 2.09486 A24 2.00990 0.00007 0.00000 0.00038 0.00037 2.01027 A25 1.90843 -0.00012 0.00000 -0.00209 -0.00209 1.90633 A26 1.58281 0.00007 0.00000 0.00075 0.00076 1.58357 A27 1.59797 0.00010 0.00000 -0.00096 -0.00096 1.59701 A28 2.09214 0.00001 0.00000 0.00227 0.00227 2.09441 A29 2.09451 0.00000 0.00000 -0.00137 -0.00138 2.09313 A30 2.00978 -0.00003 0.00000 0.00016 0.00016 2.00995 A31 1.49600 0.00005 0.00000 -0.00261 -0.00262 1.49338 A32 1.38851 -0.00013 0.00000 -0.00423 -0.00423 1.38428 D1 -1.01245 -0.00004 0.00000 -0.00049 -0.00048 -1.01294 D2 1.88587 -0.00002 0.00000 0.00210 0.00210 1.88797 D3 -3.01826 0.00004 0.00000 -0.00017 -0.00017 -3.01843 D4 -0.11994 0.00006 0.00000 0.00242 0.00242 -0.11752 D5 0.58332 0.00005 0.00000 -0.00376 -0.00376 0.57956 D6 -2.80155 0.00007 0.00000 -0.00117 -0.00117 -2.80272 D7 0.87412 0.00000 0.00000 -0.00112 -0.00112 0.87300 D8 3.00601 0.00002 0.00000 0.00117 0.00117 3.00717 D9 -1.26683 -0.00001 0.00000 0.00133 0.00133 -1.26550 D10 3.06933 0.00001 0.00000 0.00007 0.00007 3.06940 D11 -1.08197 0.00002 0.00000 0.00235 0.00235 -1.07962 D12 0.92838 -0.00001 0.00000 0.00252 0.00252 0.93090 D13 -1.22532 0.00004 0.00000 0.00047 0.00047 -1.22485 D14 0.90656 0.00005 0.00000 0.00276 0.00276 0.90932 D15 2.91691 0.00002 0.00000 0.00292 0.00292 2.91984 D16 -0.00423 0.00002 0.00000 0.00032 0.00032 -0.00391 D17 2.90275 -0.00003 0.00000 -0.00154 -0.00154 2.90121 D18 -2.90443 0.00001 0.00000 -0.00213 -0.00212 -2.90655 D19 0.00256 -0.00003 0.00000 -0.00399 -0.00399 -0.00144 D20 1.00621 0.00001 0.00000 0.00239 0.00239 1.00860 D21 3.01546 -0.00003 0.00000 -0.00165 -0.00165 3.01381 D22 -0.57838 0.00000 0.00000 0.00239 0.00239 -0.57599 D23 -1.89903 0.00005 0.00000 0.00423 0.00423 -1.89480 D24 0.11022 0.00001 0.00000 0.00019 0.00019 0.11041 D25 2.79956 0.00004 0.00000 0.00423 0.00423 2.80379 D26 -0.85072 -0.00005 0.00000 -0.00387 -0.00387 -0.85459 D27 -2.98347 -0.00005 0.00000 -0.00691 -0.00691 -2.99038 D28 1.28940 -0.00012 0.00000 -0.00733 -0.00734 1.28206 D29 -3.04794 0.00004 0.00000 -0.00214 -0.00214 -3.05008 D30 1.10249 0.00005 0.00000 -0.00517 -0.00518 1.09732 D31 -0.90783 -0.00002 0.00000 -0.00560 -0.00560 -0.91343 D32 1.24916 -0.00007 0.00000 -0.00544 -0.00544 1.24372 D33 -0.88359 -0.00007 0.00000 -0.00848 -0.00848 -0.89207 D34 -2.89391 -0.00014 0.00000 -0.00891 -0.00891 -2.90282 D35 2.12257 0.00011 0.00000 0.00277 0.00277 2.12533 D36 -1.44728 0.00009 0.00000 0.00583 0.00582 -1.44146 D37 -0.01222 0.00000 0.00000 0.00237 0.00237 -0.00986 D38 -1.80107 -0.00002 0.00000 0.00172 0.00172 -1.79935 D39 1.79682 0.00004 0.00000 -0.00094 -0.00094 1.79587 D40 1.77495 0.00005 0.00000 0.00537 0.00537 1.78032 D41 -0.01389 0.00003 0.00000 0.00472 0.00471 -0.00918 D42 -2.69919 0.00009 0.00000 0.00206 0.00206 -2.69714 D43 -1.80791 -0.00003 0.00000 0.00222 0.00222 -1.80570 D44 2.68643 -0.00004 0.00000 0.00157 0.00157 2.68799 D45 0.00113 0.00002 0.00000 -0.00109 -0.00109 0.00004 D46 -1.59855 -0.00014 0.00000 -0.00023 -0.00024 -1.59879 D47 1.96288 -0.00003 0.00000 0.00382 0.00381 1.96670 D48 -0.85132 -0.00006 0.00000 -0.00680 -0.00679 -0.85811 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.010514 0.001800 NO RMS Displacement 0.002396 0.001200 NO Predicted change in Energy=-4.642978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.895471 -1.270032 -0.016619 2 6 0 1.834751 -2.017354 1.145875 3 6 0 1.853079 -3.424329 1.129257 4 6 0 1.928262 -4.143103 -0.049741 5 6 0 3.859001 -3.355429 -0.971690 6 6 0 3.839887 -1.969828 -0.942832 7 1 0 1.994837 -0.188538 0.036040 8 1 0 1.442898 -1.635441 -0.931458 9 1 0 1.999434 -1.516249 2.098699 10 1 0 2.032430 -3.943133 2.069909 11 1 0 2.060190 -5.222016 -0.021929 12 1 0 1.465943 -3.768824 -0.955857 13 1 0 3.651463 -3.883913 -1.898060 14 1 0 4.453123 -3.904902 -0.250353 15 1 0 3.625621 -1.410600 -1.849081 16 1 0 4.419743 -1.436258 -0.198148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383318 0.000000 3 C 2.440456 1.407193 0.000000 4 C 2.873449 2.440707 1.382868 0.000000 5 C 3.019353 3.220577 2.905589 2.279951 0.000000 6 C 2.264583 2.895777 3.218156 3.029034 1.386034 7 H 1.087325 2.145211 3.418415 3.956055 3.810489 8 H 1.084102 2.148189 2.759513 2.702105 2.966063 9 H 2.132135 1.089083 2.145230 3.394293 4.033344 10 H 3.393792 2.145120 1.089105 2.131608 3.596259 11 H 3.955419 3.418252 2.144715 1.087305 2.760781 12 H 2.703817 2.760606 2.148547 1.083915 2.428554 13 H 3.668201 4.006248 3.551063 2.540253 1.086521 14 H 3.679504 3.516840 2.982365 2.543995 1.084079 15 H 2.524103 3.541910 4.008429 3.685814 2.146309 16 H 2.536244 2.970901 3.507448 3.681917 2.143832 6 7 8 9 10 6 C 0.000000 7 H 2.745067 0.000000 8 H 2.420227 1.825984 0.000000 9 H 3.583840 2.453038 3.083146 0.000000 10 H 4.029570 4.270248 3.831604 2.427279 0.000000 11 H 3.819962 5.034236 3.751241 4.270067 2.451959 12 H 2.978618 3.752604 2.133647 3.832626 3.083270 13 H 2.147483 4.487866 3.296620 4.930427 4.285971 14 H 2.144783 4.465036 3.830902 4.152625 3.353331 15 H 1.086248 2.776071 2.378416 4.270903 4.930564 16 H 1.084197 2.737118 3.072299 3.337634 4.138570 11 12 13 14 15 11 H 0.000000 12 H 1.826778 0.000000 13 H 2.800453 2.382748 0.000000 14 H 2.741003 3.072377 1.832495 0.000000 15 H 4.507322 3.320132 2.473933 3.076074 0.000000 16 H 4.464360 3.839261 3.077494 2.469421 1.832176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426367 -1.438363 0.491765 2 6 0 -1.313839 -0.718970 -0.288257 3 6 0 -1.332098 0.688100 -0.291579 4 6 0 -0.467503 1.434788 0.487687 5 6 0 1.572656 0.707999 -0.224845 6 6 0 1.581055 -0.678001 -0.229653 7 1 0 -0.360350 -2.518505 0.385881 8 1 0 -0.110662 -1.061692 1.458060 9 1 0 -1.855696 -1.238045 -1.077595 10 1 0 -1.886126 1.189034 -1.084212 11 1 0 -0.426874 2.515275 0.373104 12 1 0 -0.142266 1.071720 1.455816 13 1 0 2.064692 1.252959 0.576058 14 1 0 1.465829 1.253069 -1.155819 15 1 0 2.087325 -1.220838 0.563413 16 1 0 1.480711 -1.216288 -1.165421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3420815 3.4568976 2.2554050 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 223.9828580942 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: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000186 0.000087 0.001374 Ang= -0.16 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) = -234.543891139 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 -0.000160215 -0.000080513 0.000009411 2 6 -0.000007034 0.000051579 0.000024478 3 6 0.000016673 -0.000002019 -0.000071969 4 6 0.000261902 -0.000021975 0.000072843 5 6 -0.000145499 -0.000063487 0.000007500 6 6 0.000131186 -0.000128516 -0.000046786 7 1 0.000007322 -0.000007726 0.000033803 8 1 -0.000057374 0.000118951 0.000030157 9 1 0.000013918 -0.000005034 -0.000008566 10 1 -0.000007576 0.000005599 0.000000062 11 1 -0.000072462 0.000022795 -0.000056476 12 1 0.000023295 -0.000041260 -0.000082508 13 1 0.000010402 0.000150576 0.000124095 14 1 -0.000045603 -0.000093886 0.000054628 15 1 -0.000017256 -0.000000717 -0.000028903 16 1 0.000048321 0.000095631 -0.000061769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261902 RMS 0.000076791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173343 RMS 0.000041408 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 17 18 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03435 0.00058 0.00650 0.01248 0.01339 Eigenvalues --- 0.01445 0.01653 0.01845 0.02127 0.02337 Eigenvalues --- 0.02645 0.02840 0.03186 0.03681 0.04655 Eigenvalues --- 0.04790 0.05368 0.05480 0.05704 0.05986 Eigenvalues --- 0.06313 0.07459 0.09376 0.12329 0.12665 Eigenvalues --- 0.12853 0.15417 0.16208 0.25599 0.31468 Eigenvalues --- 0.31803 0.32818 0.33240 0.34226 0.34988 Eigenvalues --- 0.35188 0.35375 0.36302 0.36344 0.54800 Eigenvalues --- 0.57074 0.618061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D44 D22 D5 1 0.62159 0.48649 0.19237 0.18207 -0.18034 D25 D6 A31 D42 A17 1 0.17177 -0.16028 0.14518 -0.14261 -0.14119 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02751 -0.07378 0.00004 -0.03435 2 R2 -0.50074 0.62159 -0.00006 0.00058 3 R3 0.00298 0.00156 -0.00001 0.00650 4 R4 0.00336 -0.00156 -0.00001 0.01248 5 R5 -0.03323 0.06431 -0.00003 0.01339 6 R6 0.00015 0.00017 -0.00005 0.01445 7 R7 0.02017 -0.06750 -0.00007 0.01653 8 R8 0.00014 -0.00038 0.00003 0.01845 9 R9 -0.29651 0.48649 -0.00002 0.02127 10 R10 0.00298 -0.00056 0.00002 0.02337 11 R11 -0.00787 0.00539 0.00002 0.02645 12 R12 0.05580 -0.09353 -0.00001 0.02840 13 R13 -0.01262 -0.01403 0.00007 0.03186 14 R14 0.00144 -0.00366 -0.00001 0.03681 15 R15 0.00111 0.00090 -0.00005 0.04655 16 R16 0.00142 -0.00592 -0.00008 0.04790 17 R17 -0.10631 0.04711 0.00005 0.05368 18 A1 0.02839 -0.03459 0.00002 0.05480 19 A2 0.04480 0.01857 -0.00006 0.05704 20 A3 -0.01484 0.04287 -0.00002 0.05986 21 A4 -0.02616 -0.00056 0.00004 0.06313 22 A5 0.07708 -0.12813 0.00004 0.07459 23 A6 -0.06896 0.00887 -0.00001 0.09376 24 A7 0.05767 0.02556 0.00017 0.12329 25 A8 -0.03532 -0.00283 -0.00003 0.12665 26 A9 -0.02167 -0.01805 0.00017 0.12853 27 A10 0.05087 0.03926 0.00017 0.15417 28 A11 -0.02441 -0.01980 -0.00005 0.16208 29 A12 -0.02309 -0.01676 0.00012 0.25599 30 A13 -0.01688 -0.00576 -0.00011 0.31468 31 A14 -0.07308 0.01460 -0.00004 0.31803 32 A15 -0.04646 0.03982 0.00003 0.32818 33 A16 0.04830 0.01475 0.00002 0.33240 34 A17 0.08692 -0.14119 0.00003 0.34226 35 A18 0.07567 0.00005 -0.00006 0.34988 36 A19 0.03438 -0.01403 0.00001 0.35188 37 A20 0.02734 -0.06020 0.00003 0.35375 38 A21 0.03831 -0.07193 -0.00002 0.36302 39 A22 -0.02867 0.02600 -0.00003 0.36344 40 A23 -0.00223 0.02698 -0.00002 0.54800 41 A24 -0.01221 0.00819 -0.00001 0.57074 42 A25 0.07353 -0.01931 0.00001 0.61806 43 A26 0.01883 -0.08248 0.000001000.00000 44 A27 0.00392 -0.06682 0.000001000.00000 45 A28 -0.03597 0.04991 0.000001000.00000 46 A29 0.00377 0.02560 0.000001000.00000 47 A30 -0.01139 -0.00448 0.000001000.00000 48 A31 -0.06485 0.14518 0.000001000.00000 49 A32 -0.00164 0.06513 0.000001000.00000 50 D1 0.11167 -0.01791 0.000001000.00000 51 D2 0.11153 0.00215 0.000001000.00000 52 D3 0.10084 -0.00111 0.000001000.00000 53 D4 0.10070 0.01895 0.000001000.00000 54 D5 0.21644 -0.18034 0.000001000.00000 55 D6 0.21630 -0.16028 0.000001000.00000 56 D7 -0.11531 -0.02529 0.000001000.00000 57 D8 -0.12910 -0.01038 0.000001000.00000 58 D9 -0.13974 -0.01952 0.000001000.00000 59 D10 -0.06318 -0.02103 0.000001000.00000 60 D11 -0.07698 -0.00611 0.000001000.00000 61 D12 -0.08761 -0.01525 0.000001000.00000 62 D13 -0.11622 -0.04268 0.000001000.00000 63 D14 -0.13002 -0.02777 0.000001000.00000 64 D15 -0.14065 -0.03691 0.000001000.00000 65 D16 -0.02551 0.02744 0.000001000.00000 66 D17 -0.01267 0.03798 0.000001000.00000 67 D18 -0.02346 0.00558 0.000001000.00000 68 D19 -0.01062 0.01612 0.000001000.00000 69 D20 -0.11387 0.02039 0.000001000.00000 70 D21 -0.10241 0.04214 0.000001000.00000 71 D22 -0.19630 0.18207 0.000001000.00000 72 D23 -0.12673 0.01010 0.000001000.00000 73 D24 -0.11527 0.03185 0.000001000.00000 74 D25 -0.20916 0.17177 0.000001000.00000 75 D26 0.08564 0.00780 0.000001000.00000 76 D27 0.09720 0.00803 0.000001000.00000 77 D28 0.10763 0.00345 0.000001000.00000 78 D29 0.15420 -0.01262 0.000001000.00000 79 D30 0.16576 -0.01239 0.000001000.00000 80 D31 0.17619 -0.01697 0.000001000.00000 81 D32 0.05471 0.02109 0.000001000.00000 82 D33 0.06627 0.02132 0.000001000.00000 83 D34 0.07670 0.01674 0.000001000.00000 84 D35 0.01855 -0.10578 0.000001000.00000 85 D36 -0.10466 0.02980 0.000001000.00000 86 D37 0.01418 0.01393 0.000001000.00000 87 D38 -0.04114 0.10593 0.000001000.00000 88 D39 0.07063 -0.07035 0.000001000.00000 89 D40 0.05764 -0.05833 0.000001000.00000 90 D41 0.00233 0.03367 0.000001000.00000 91 D42 0.11410 -0.14261 0.000001000.00000 92 D43 -0.05582 0.10037 0.000001000.00000 93 D44 -0.11113 0.19237 0.000001000.00000 94 D45 0.00064 0.01610 0.000001000.00000 95 D46 -0.06025 0.02850 0.000001000.00000 96 D47 0.04526 -0.12719 0.000001000.00000 97 D48 0.09875 -0.05666 0.000001000.00000 RFO step: Lambda0=3.605653204D-08 Lambda=-7.81800073D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00989197 RMS(Int)= 0.00006637 Iteration 2 RMS(Cart)= 0.00007157 RMS(Int)= 0.00002312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61409 -0.00002 0.00000 -0.00016 -0.00015 2.61394 R2 4.27944 0.00017 0.00000 0.00389 0.00389 4.28333 R3 2.05475 0.00000 0.00000 -0.00006 -0.00006 2.05468 R4 2.04866 -0.00004 0.00000 -0.00039 -0.00039 2.04826 R5 2.65921 0.00004 0.00000 0.00009 0.00010 2.65931 R6 2.05807 -0.00001 0.00000 -0.00002 -0.00002 2.05804 R7 2.61324 -0.00001 0.00000 0.00047 0.00047 2.61371 R8 2.05811 0.00000 0.00000 -0.00005 -0.00005 2.05806 R9 4.30848 -0.00013 0.00000 -0.01092 -0.01096 4.29752 R10 2.05471 -0.00003 0.00000 -0.00021 -0.00021 2.05450 R11 2.04830 0.00005 0.00000 0.00122 0.00123 2.04953 R12 2.61922 0.00001 0.00000 0.00046 0.00044 2.61967 R13 2.05323 -0.00014 0.00000 -0.00161 -0.00161 2.05161 R14 2.04861 0.00006 0.00000 0.00068 0.00068 2.04929 R15 2.05271 0.00003 0.00000 0.00019 0.00019 2.05290 R16 2.04884 0.00003 0.00000 -0.00012 -0.00012 2.04872 R17 4.50274 -0.00008 0.00000 0.01648 0.01651 4.51925 A1 1.78693 -0.00007 0.00000 0.00032 0.00031 1.78724 A2 2.09515 0.00000 0.00000 -0.00054 -0.00054 2.09461 A3 2.10452 0.00002 0.00000 0.00125 0.00125 2.10577 A4 1.82214 0.00002 0.00000 0.00209 0.00211 1.82425 A5 1.47981 0.00008 0.00000 -0.00356 -0.00357 1.47624 A6 1.99794 -0.00003 0.00000 -0.00023 -0.00023 1.99771 A7 2.12900 -0.00001 0.00000 0.00068 0.00067 2.12966 A8 2.07147 0.00001 0.00000 0.00016 0.00017 2.07163 A9 2.05828 0.00000 0.00000 -0.00038 -0.00038 2.05790 A10 2.12995 0.00003 0.00000 -0.00100 -0.00102 2.12893 A11 2.05808 -0.00001 0.00000 0.00028 0.00029 2.05837 A12 2.07124 -0.00002 0.00000 0.00035 0.00036 2.07159 A13 1.78363 -0.00002 0.00000 -0.00154 -0.00154 1.78208 A14 2.09503 0.00004 0.00000 0.00208 0.00207 2.09710 A15 2.10605 -0.00001 0.00000 -0.00228 -0.00229 2.10376 A16 1.82389 0.00000 0.00000 0.00097 0.00098 1.82487 A17 1.47451 0.00002 0.00000 0.00786 0.00785 1.48235 A18 1.99959 -0.00003 0.00000 -0.00301 -0.00303 1.99656 A19 1.90210 0.00004 0.00000 -0.00021 -0.00029 1.90180 A20 1.58577 0.00002 0.00000 -0.00126 -0.00126 1.58451 A21 1.59072 -0.00006 0.00000 0.00455 0.00460 1.59532 A22 2.09597 -0.00006 0.00000 -0.00057 -0.00055 2.09543 A23 2.09486 0.00006 0.00000 -0.00051 -0.00052 2.09434 A24 2.01027 0.00000 0.00000 -0.00019 -0.00020 2.01007 A25 1.90633 -0.00003 0.00000 0.00073 0.00063 1.90696 A26 1.58357 0.00003 0.00000 0.00405 0.00409 1.58765 A27 1.59701 0.00000 0.00000 -0.00799 -0.00795 1.58907 A28 2.09441 -0.00001 0.00000 -0.00092 -0.00091 2.09350 A29 2.09313 0.00003 0.00000 0.00184 0.00184 2.09497 A30 2.00995 -0.00003 0.00000 0.00044 0.00044 2.01039 A31 1.49338 -0.00005 0.00000 -0.01474 -0.01473 1.47865 A32 1.38428 0.00002 0.00000 -0.00438 -0.00444 1.37985 D1 -1.01294 -0.00002 0.00000 0.00228 0.00231 -1.01062 D2 1.88797 -0.00002 0.00000 0.00444 0.00446 1.89243 D3 -3.01843 0.00001 0.00000 -0.00032 -0.00031 -3.01873 D4 -0.11752 0.00001 0.00000 0.00184 0.00184 -0.11568 D5 0.57956 0.00004 0.00000 -0.00146 -0.00145 0.57811 D6 -2.80272 0.00005 0.00000 0.00070 0.00070 -2.80202 D7 0.87300 0.00001 0.00000 -0.01890 -0.01890 0.85410 D8 3.00717 0.00000 0.00000 -0.01802 -0.01802 2.98916 D9 -1.26550 -0.00003 0.00000 -0.01765 -0.01766 -1.28315 D10 3.06940 -0.00002 0.00000 -0.01840 -0.01840 3.05100 D11 -1.07962 -0.00002 0.00000 -0.01752 -0.01752 -1.09713 D12 0.93090 -0.00005 0.00000 -0.01715 -0.01716 0.91374 D13 -1.22485 -0.00003 0.00000 -0.01947 -0.01947 -1.24432 D14 0.90932 -0.00003 0.00000 -0.01859 -0.01859 0.89073 D15 2.91984 -0.00006 0.00000 -0.01822 -0.01823 2.90161 D16 -0.00391 0.00004 0.00000 0.00428 0.00429 0.00038 D17 2.90121 0.00004 0.00000 0.00253 0.00252 2.90372 D18 -2.90655 0.00004 0.00000 0.00207 0.00209 -2.90446 D19 -0.00144 0.00004 0.00000 0.00031 0.00032 -0.00112 D20 1.00860 0.00003 0.00000 0.00318 0.00314 1.01175 D21 3.01381 0.00003 0.00000 0.00432 0.00429 3.01810 D22 -0.57599 0.00001 0.00000 -0.00470 -0.00470 -0.58070 D23 -1.89480 0.00002 0.00000 0.00496 0.00494 -1.88986 D24 0.11041 0.00003 0.00000 0.00609 0.00609 0.11649 D25 2.80379 0.00001 0.00000 -0.00292 -0.00291 2.80089 D26 -0.85459 -0.00001 0.00000 -0.01984 -0.01984 -0.87443 D27 -2.99038 0.00003 0.00000 -0.01864 -0.01865 -3.00903 D28 1.28206 0.00003 0.00000 -0.01854 -0.01853 1.26353 D29 -3.05008 -0.00005 0.00000 -0.02189 -0.02189 -3.07197 D30 1.09732 -0.00001 0.00000 -0.02069 -0.02070 1.07661 D31 -0.91343 0.00000 0.00000 -0.02059 -0.02058 -0.93401 D32 1.24372 -0.00002 0.00000 -0.02067 -0.02068 1.22304 D33 -0.89207 0.00002 0.00000 -0.01947 -0.01949 -0.91156 D34 -2.90282 0.00003 0.00000 -0.01937 -0.01937 -2.92219 D35 2.12533 -0.00004 0.00000 0.00751 0.00744 2.13277 D36 -1.44146 -0.00004 0.00000 0.00019 0.00016 -1.44129 D37 -0.00986 0.00001 0.00000 0.02119 0.02120 0.01134 D38 -1.79935 0.00000 0.00000 0.01607 0.01610 -1.78325 D39 1.79587 0.00001 0.00000 0.01255 0.01255 1.80843 D40 1.78032 0.00004 0.00000 0.01919 0.01916 1.79947 D41 -0.00918 0.00003 0.00000 0.01408 0.01406 0.00488 D42 -2.69714 0.00004 0.00000 0.01056 0.01051 -2.68662 D43 -1.80570 0.00003 0.00000 0.01588 0.01589 -1.78981 D44 2.68799 0.00001 0.00000 0.01077 0.01079 2.69879 D45 0.00004 0.00003 0.00000 0.00725 0.00724 0.00728 D46 -1.59879 -0.00004 0.00000 0.00667 0.00668 -1.59211 D47 1.96670 -0.00004 0.00000 0.00990 0.00987 1.97657 D48 -0.85811 0.00003 0.00000 -0.01419 -0.01414 -0.87225 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.035665 0.001800 NO RMS Displacement 0.009897 0.001200 NO Predicted change in Energy=-3.927809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.896687 -1.267571 -0.011817 2 6 0 1.837757 -2.019290 1.147835 3 6 0 1.853202 -3.426292 1.126584 4 6 0 1.928695 -4.140235 -0.055617 5 6 0 3.861484 -3.357394 -0.962945 6 6 0 3.836229 -1.971415 -0.950139 7 1 0 1.998052 -0.186528 0.045395 8 1 0 1.442472 -1.627908 -0.927607 9 1 0 2.004073 -1.522032 2.102375 10 1 0 2.031731 -3.948814 2.065299 11 1 0 2.054383 -5.219932 -0.034513 12 1 0 1.463686 -3.760970 -0.959058 13 1 0 3.664651 -3.896381 -1.884587 14 1 0 4.454157 -3.895636 -0.231480 15 1 0 3.614769 -1.424580 -1.862324 16 1 0 4.414104 -1.424971 -0.213387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383239 0.000000 3 C 2.440886 1.407247 0.000000 4 C 2.873176 2.440282 1.383117 0.000000 5 C 3.021991 3.215803 2.898978 2.274149 0.000000 6 C 2.266643 2.897876 3.218982 3.023680 1.386268 7 H 1.087291 2.144781 3.418482 3.955605 3.813596 8 H 1.083893 2.148696 2.760903 2.703436 2.973885 9 H 2.132156 1.089070 2.145027 3.393759 4.026750 10 H 3.394365 2.145327 1.089077 2.132028 3.587204 11 H 3.955571 3.418915 2.146104 1.087193 2.756201 12 H 2.702183 2.759053 2.147937 1.084565 2.431527 13 H 3.680164 4.007068 3.545346 2.533404 1.085667 14 H 3.673640 3.502675 2.971462 2.543366 1.084438 15 H 2.529986 3.545774 4.005439 3.671760 2.146048 16 H 2.530375 2.973837 3.515541 3.684401 2.145108 6 7 8 9 10 6 C 0.000000 7 H 2.748783 0.000000 8 H 2.418384 1.825645 0.000000 9 H 3.588396 2.452503 3.083406 0.000000 10 H 4.032268 4.270356 3.832926 2.427223 0.000000 11 H 3.816570 5.034353 3.751625 4.271216 2.454682 12 H 2.971792 3.751147 2.133399 3.831087 3.082968 13 H 2.146654 4.501710 3.316604 4.928581 4.274432 14 H 2.144978 4.457195 3.833722 4.133254 3.338587 15 H 1.086349 2.790329 2.373586 4.280499 4.929908 16 H 1.084133 2.727273 3.062988 3.343714 4.151854 11 12 13 14 15 11 H 0.000000 12 H 1.825453 0.000000 13 H 2.787027 2.391482 0.000000 14 H 2.747993 3.080653 1.831961 0.000000 15 H 4.492259 3.301782 2.472405 3.077392 0.000000 16 H 4.472361 3.836390 3.076111 2.471056 1.832466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435766 -1.439154 0.487760 2 6 0 -1.316900 -0.711040 -0.291216 3 6 0 -1.327297 0.696167 -0.289096 4 6 0 -0.456369 1.433946 0.492044 5 6 0 1.571130 0.702208 -0.232913 6 6 0 1.580026 -0.683990 -0.222154 7 1 0 -0.376684 -2.519187 0.377130 8 1 0 -0.118378 -1.069138 1.455840 9 1 0 -1.861573 -1.223648 -1.082820 10 1 0 -1.878489 1.203514 -1.079586 11 1 0 -0.410373 2.515044 0.386697 12 1 0 -0.136239 1.064182 1.460069 13 1 0 2.069899 1.255369 0.556970 14 1 0 1.458714 1.236411 -1.169928 15 1 0 2.082750 -1.216895 0.579990 16 1 0 1.481430 -1.234468 -1.150916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3415043 3.4612937 2.2574928 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 224.0273143749 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: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000345 -0.000102 0.002417 Ang= -0.28 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) = -234.543888860 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 0.000003861 -0.000064798 -0.000104690 2 6 -0.000191360 -0.000304684 0.000161590 3 6 0.000110252 0.000209122 0.000082278 4 6 -0.000117747 0.000229196 -0.000568572 5 6 -0.000210983 -0.000009388 0.000613088 6 6 0.000028711 0.000110821 0.000106660 7 1 0.000069714 0.000015436 -0.000003885 8 1 -0.000220477 0.000014819 0.000012208 9 1 0.000004914 0.000033493 -0.000013825 10 1 0.000002031 0.000013164 0.000022513 11 1 0.000120496 -0.000057594 0.000200204 12 1 0.000347112 -0.000082082 0.000111771 13 1 -0.000172091 -0.000150764 -0.000345353 14 1 -0.000061055 0.000034377 -0.000165523 15 1 0.000134511 0.000014115 0.000008307 16 1 0.000152112 -0.000005233 -0.000116772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613088 RMS 0.000181479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373070 RMS 0.000082012 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 17 18 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03427 0.00143 0.00691 0.00906 0.01305 Eigenvalues --- 0.01366 0.01655 0.01842 0.02119 0.02310 Eigenvalues --- 0.02620 0.02830 0.03125 0.03697 0.04470 Eigenvalues --- 0.04656 0.05366 0.05433 0.05633 0.05974 Eigenvalues --- 0.06234 0.07441 0.09345 0.10899 0.12578 Eigenvalues --- 0.12711 0.15273 0.16187 0.25531 0.31462 Eigenvalues --- 0.31781 0.32820 0.33234 0.34251 0.34983 Eigenvalues --- 0.35188 0.35383 0.36302 0.36346 0.54803 Eigenvalues --- 0.57070 0.617921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D22 D44 D5 1 0.60115 0.51186 0.18892 0.18717 -0.17616 D25 D6 A31 A17 D42 1 0.17507 -0.15839 0.15412 -0.14780 -0.14333 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02786 -0.07350 -0.00015 -0.03427 2 R2 -0.50148 0.60115 -0.00007 0.00143 3 R3 0.00299 0.00164 -0.00007 0.00691 4 R4 0.00339 -0.00099 -0.00021 0.00906 5 R5 -0.03337 0.06326 0.00005 0.01305 6 R6 0.00015 0.00024 0.00002 0.01366 7 R7 0.01966 -0.06735 0.00007 0.01655 8 R8 0.00015 -0.00026 -0.00006 0.01842 9 R9 -0.29474 0.51186 0.00009 0.02119 10 R10 0.00300 -0.00006 0.00005 0.02310 11 R11 -0.00827 0.00377 0.00004 0.02620 12 R12 0.05581 -0.09348 -0.00006 0.02830 13 R13 -0.01306 -0.01100 0.00000 0.03125 14 R14 0.00138 -0.00451 -0.00003 0.03697 15 R15 0.00109 0.00051 0.00016 0.04470 16 R16 0.00143 -0.00645 0.00013 0.04656 17 R17 -0.10762 0.05703 -0.00011 0.05366 18 A1 0.02794 -0.02911 0.00008 0.05433 19 A2 0.04447 0.01899 -0.00004 0.05633 20 A3 -0.01438 0.03976 0.00000 0.05974 21 A4 -0.02605 -0.00497 0.00008 0.06234 22 A5 0.07739 -0.12524 0.00004 0.07441 23 A6 -0.06900 0.00948 -0.00014 0.09345 24 A7 0.05811 0.02375 0.00036 0.10899 25 A8 -0.03556 -0.00255 -0.00008 0.12578 26 A9 -0.02192 -0.01708 -0.00005 0.12711 27 A10 0.05036 0.04002 -0.00007 0.15273 28 A11 -0.02410 -0.01984 -0.00005 0.16187 29 A12 -0.02278 -0.01671 -0.00044 0.25531 30 A13 -0.01655 -0.00852 0.00023 0.31462 31 A14 -0.07316 0.01241 -0.00009 0.31781 32 A15 -0.04721 0.04296 -0.00005 0.32820 33 A16 0.04831 0.01395 0.00004 0.33234 34 A17 0.08654 -0.14780 -0.00013 0.34251 35 A18 0.07560 0.00479 0.00007 0.34983 36 A19 0.03422 -0.01808 -0.00001 0.35188 37 A20 0.02703 -0.05856 -0.00009 0.35383 38 A21 0.03848 -0.07135 0.00005 0.36302 39 A22 -0.02823 0.02877 0.00007 0.36346 40 A23 -0.00269 0.02594 0.00010 0.54803 41 A24 -0.01241 0.00775 0.00000 0.57070 42 A25 0.07349 -0.01672 0.00005 0.61792 43 A26 0.01930 -0.08440 0.000001000.00000 44 A27 0.00373 -0.06159 0.000001000.00000 45 A28 -0.03644 0.04985 0.000001000.00000 46 A29 0.00446 0.02281 0.000001000.00000 47 A30 -0.01132 -0.00477 0.000001000.00000 48 A31 -0.06339 0.15412 0.000001000.00000 49 A32 -0.00086 0.06528 0.000001000.00000 50 D1 0.11152 -0.01955 0.000001000.00000 51 D2 0.11118 -0.00177 0.000001000.00000 52 D3 0.10094 -0.00144 0.000001000.00000 53 D4 0.10061 0.01633 0.000001000.00000 54 D5 0.21658 -0.17616 0.000001000.00000 55 D6 0.21625 -0.15839 0.000001000.00000 56 D7 -0.11338 -0.01830 0.000001000.00000 57 D8 -0.12706 -0.00398 0.000001000.00000 58 D9 -0.13774 -0.01280 0.000001000.00000 59 D10 -0.06169 -0.01306 0.000001000.00000 60 D11 -0.07537 0.00126 0.000001000.00000 61 D12 -0.08606 -0.00756 0.000001000.00000 62 D13 -0.11458 -0.03354 0.000001000.00000 63 D14 -0.12827 -0.01921 0.000001000.00000 64 D15 -0.13895 -0.02804 0.000001000.00000 65 D16 -0.02593 0.01986 0.000001000.00000 66 D17 -0.01270 0.03394 0.000001000.00000 67 D18 -0.02371 0.00037 0.000001000.00000 68 D19 -0.01048 0.01446 0.000001000.00000 69 D20 -0.11385 0.01876 0.000001000.00000 70 D21 -0.10218 0.03636 0.000001000.00000 71 D22 -0.19566 0.18892 0.000001000.00000 72 D23 -0.12710 0.00491 0.000001000.00000 73 D24 -0.11543 0.02251 0.000001000.00000 74 D25 -0.20891 0.17507 0.000001000.00000 75 D26 0.08792 0.01440 0.000001000.00000 76 D27 0.09928 0.01178 0.000001000.00000 77 D28 0.10976 0.00790 0.000001000.00000 78 D29 0.15645 -0.00187 0.000001000.00000 79 D30 0.16781 -0.00448 0.000001000.00000 80 D31 0.17829 -0.00836 0.000001000.00000 81 D32 0.05627 0.02911 0.000001000.00000 82 D33 0.06763 0.02649 0.000001000.00000 83 D34 0.07811 0.02261 0.000001000.00000 84 D35 0.01873 -0.11516 0.000001000.00000 85 D36 -0.10443 0.03032 0.000001000.00000 86 D37 0.01384 0.00559 0.000001000.00000 87 D38 -0.04179 0.09821 0.000001000.00000 88 D39 0.07023 -0.07178 0.000001000.00000 89 D40 0.05699 -0.06596 0.000001000.00000 90 D41 0.00136 0.02666 0.000001000.00000 91 D42 0.11338 -0.14333 0.000001000.00000 92 D43 -0.05613 0.09455 0.000001000.00000 93 D44 -0.11176 0.18717 0.000001000.00000 94 D45 0.00026 0.01719 0.000001000.00000 95 D46 -0.06006 0.02882 0.000001000.00000 96 D47 0.04521 -0.12846 0.000001000.00000 97 D48 0.09984 -0.05572 0.000001000.00000 RFO step: Lambda0=6.730645187D-07 Lambda=-1.40548652D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00490539 RMS(Int)= 0.00001689 Iteration 2 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000623 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61394 0.00011 0.00000 -0.00011 -0.00011 2.61383 R2 4.28333 0.00017 0.00000 0.00581 0.00581 4.28915 R3 2.05468 0.00002 0.00000 0.00007 0.00007 2.05475 R4 2.04826 0.00008 0.00000 0.00031 0.00031 2.04858 R5 2.65931 -0.00025 0.00000 -0.00051 -0.00051 2.65880 R6 2.05804 0.00000 0.00000 0.00004 0.00004 2.05808 R7 2.61371 0.00010 0.00000 -0.00006 -0.00006 2.61365 R8 2.05806 0.00001 0.00000 0.00004 0.00004 2.05809 R9 4.29752 -0.00019 0.00000 -0.00214 -0.00215 4.29537 R10 2.05450 0.00007 0.00000 0.00022 0.00022 2.05472 R11 2.04953 -0.00020 0.00000 -0.00129 -0.00128 2.04825 R12 2.61967 0.00006 0.00000 -0.00042 -0.00042 2.61925 R13 2.05161 0.00037 0.00000 0.00141 0.00141 2.05302 R14 2.04929 -0.00016 0.00000 -0.00053 -0.00053 2.04876 R15 2.05290 -0.00003 0.00000 -0.00017 -0.00017 2.05274 R16 2.04872 0.00000 0.00000 0.00015 0.00015 2.04887 R17 4.51925 -0.00018 0.00000 -0.02236 -0.02236 4.49689 A1 1.78724 0.00001 0.00000 -0.00175 -0.00176 1.78548 A2 2.09461 0.00000 0.00000 0.00003 0.00003 2.09464 A3 2.10577 -0.00003 0.00000 0.00012 0.00011 2.10588 A4 1.82425 -0.00007 0.00000 -0.00105 -0.00105 1.82320 A5 1.47624 0.00014 0.00000 0.00182 0.00182 1.47806 A6 1.99771 0.00000 0.00000 0.00040 0.00040 1.99811 A7 2.12966 -0.00003 0.00000 0.00013 0.00012 2.12979 A8 2.07163 -0.00002 0.00000 -0.00042 -0.00042 2.07122 A9 2.05790 0.00004 0.00000 -0.00005 -0.00004 2.05786 A10 2.12893 0.00001 0.00000 0.00079 0.00078 2.12970 A11 2.05837 -0.00002 0.00000 -0.00033 -0.00032 2.05805 A12 2.07159 0.00002 0.00000 -0.00050 -0.00049 2.07110 A13 1.78208 0.00001 0.00000 0.00213 0.00213 1.78422 A14 2.09710 -0.00010 0.00000 -0.00192 -0.00192 2.09518 A15 2.10376 0.00003 0.00000 0.00205 0.00205 2.10580 A16 1.82487 0.00000 0.00000 -0.00086 -0.00086 1.82401 A17 1.48235 0.00000 0.00000 -0.00543 -0.00543 1.47692 A18 1.99656 0.00007 0.00000 0.00176 0.00175 1.99831 A19 1.90180 0.00008 0.00000 0.00207 0.00205 1.90385 A20 1.58451 -0.00002 0.00000 -0.00100 -0.00100 1.58351 A21 1.59532 0.00000 0.00000 -0.00162 -0.00160 1.59372 A22 2.09543 -0.00001 0.00000 -0.00059 -0.00058 2.09484 A23 2.09434 -0.00001 0.00000 0.00057 0.00057 2.09492 A24 2.01007 0.00000 0.00000 0.00020 0.00019 2.01026 A25 1.90696 -0.00014 0.00000 -0.00183 -0.00185 1.90511 A26 1.58765 0.00010 0.00000 -0.00267 -0.00266 1.58499 A27 1.58907 0.00014 0.00000 0.00382 0.00383 1.59289 A28 2.09350 0.00000 0.00000 0.00071 0.00071 2.09421 A29 2.09497 -0.00001 0.00000 -0.00022 -0.00022 2.09476 A30 2.01039 -0.00003 0.00000 -0.00017 -0.00017 2.01022 A31 1.47865 0.00010 0.00000 0.00909 0.00910 1.48775 A32 1.37985 -0.00009 0.00000 0.00352 0.00351 1.38335 D1 -1.01062 -0.00002 0.00000 -0.00072 -0.00072 -1.01134 D2 1.89243 -0.00006 0.00000 -0.00236 -0.00236 1.89007 D3 -3.01873 0.00005 0.00000 0.00189 0.00189 -3.01684 D4 -0.11568 0.00002 0.00000 0.00025 0.00025 -0.11543 D5 0.57811 0.00014 0.00000 0.00042 0.00042 0.57853 D6 -2.80202 0.00011 0.00000 -0.00122 -0.00122 -2.80324 D7 0.85410 0.00003 0.00000 0.00838 0.00837 0.86247 D8 2.98916 0.00003 0.00000 0.00758 0.00758 2.99673 D9 -1.28315 0.00001 0.00000 0.00743 0.00743 -1.27572 D10 3.05100 0.00000 0.00000 0.00709 0.00709 3.05809 D11 -1.09713 0.00001 0.00000 0.00629 0.00629 -1.09084 D12 0.91374 -0.00002 0.00000 0.00615 0.00615 0.91989 D13 -1.24432 0.00003 0.00000 0.00793 0.00792 -1.23640 D14 0.89073 0.00003 0.00000 0.00713 0.00713 0.89787 D15 2.90161 0.00001 0.00000 0.00698 0.00698 2.90859 D16 0.00038 -0.00001 0.00000 0.00010 0.00010 0.00049 D17 2.90372 0.00001 0.00000 -0.00015 -0.00015 2.90357 D18 -2.90446 0.00003 0.00000 0.00178 0.00178 -2.90268 D19 -0.00112 0.00005 0.00000 0.00152 0.00153 0.00041 D20 1.01175 0.00005 0.00000 -0.00179 -0.00179 1.00995 D21 3.01810 0.00001 0.00000 -0.00227 -0.00228 3.01582 D22 -0.58070 0.00003 0.00000 0.00290 0.00290 -0.57779 D23 -1.88986 0.00004 0.00000 -0.00156 -0.00156 -1.89142 D24 0.11649 -0.00001 0.00000 -0.00204 -0.00204 0.11445 D25 2.80089 0.00002 0.00000 0.00313 0.00314 2.80402 D26 -0.87443 -0.00002 0.00000 0.00973 0.00974 -0.86470 D27 -3.00903 -0.00001 0.00000 0.01031 0.01031 -2.99873 D28 1.26353 -0.00001 0.00000 0.01018 0.01019 1.27371 D29 -3.07197 0.00009 0.00000 0.01128 0.01128 -3.06069 D30 1.07661 0.00010 0.00000 0.01185 0.01185 1.08846 D31 -0.93401 0.00010 0.00000 0.01173 0.01173 -0.92228 D32 1.22304 0.00001 0.00000 0.01081 0.01080 1.23384 D33 -0.91156 0.00002 0.00000 0.01138 0.01137 -0.90019 D34 -2.92219 0.00002 0.00000 0.01126 0.01126 -2.91093 D35 2.13277 0.00009 0.00000 -0.00219 -0.00222 2.13055 D36 -1.44129 0.00008 0.00000 0.00178 0.00177 -1.43952 D37 0.01134 0.00000 0.00000 -0.00995 -0.00995 0.00139 D38 -1.78325 -0.00003 0.00000 -0.00573 -0.00573 -1.78898 D39 1.80843 0.00008 0.00000 -0.00650 -0.00650 1.80193 D40 1.79947 0.00002 0.00000 -0.01011 -0.01012 1.78936 D41 0.00488 -0.00001 0.00000 -0.00589 -0.00589 -0.00101 D42 -2.68662 0.00010 0.00000 -0.00665 -0.00666 -2.69329 D43 -1.78981 -0.00005 0.00000 -0.00960 -0.00960 -1.79941 D44 2.69879 -0.00008 0.00000 -0.00538 -0.00538 2.69341 D45 0.00728 0.00003 0.00000 -0.00615 -0.00615 0.00113 D46 -1.59211 -0.00010 0.00000 -0.00388 -0.00388 -1.59599 D47 1.97657 -0.00003 0.00000 -0.00446 -0.00447 1.97210 D48 -0.87225 0.00001 0.00000 0.00757 0.00758 -0.86467 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.017752 0.001800 NO RMS Displacement 0.004904 0.001200 NO Predicted change in Energy=-6.709982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893932 -1.267547 -0.013359 2 6 0 1.835393 -2.018199 1.146936 3 6 0 1.852981 -3.424929 1.127239 4 6 0 1.930424 -4.140949 -0.053538 5 6 0 3.859133 -3.357416 -0.966087 6 6 0 3.839151 -1.971643 -0.947166 7 1 0 1.995388 -0.186422 0.042825 8 1 0 1.440495 -1.629241 -0.929196 9 1 0 2.001930 -1.519653 2.100789 10 1 0 2.031864 -3.945852 2.066798 11 1 0 2.059832 -5.220233 -0.028244 12 1 0 1.468836 -3.764785 -0.959213 13 1 0 3.655257 -3.891475 -1.889940 14 1 0 4.452872 -3.901440 -0.240202 15 1 0 3.620485 -1.419316 -1.856607 16 1 0 4.418158 -1.430848 -0.207024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383181 0.000000 3 C 2.440683 1.406977 0.000000 4 C 2.873914 2.440540 1.383083 0.000000 5 C 3.022790 3.217746 2.900210 2.273012 0.000000 6 C 2.269719 2.898702 3.218705 3.024515 1.386046 7 H 1.087328 2.144777 3.418210 3.956234 3.814007 8 H 1.084060 2.148850 2.761080 2.704714 2.972837 9 H 2.131863 1.089091 2.144775 3.393734 4.028934 10 H 3.394023 2.144899 1.089096 2.131708 3.589368 11 H 3.956193 3.418251 2.145005 1.087309 2.754473 12 H 2.703987 2.760578 2.148570 1.083886 2.424771 13 H 3.675434 4.005457 3.545312 2.531730 1.086411 14 H 3.679269 3.510262 2.975969 2.540659 1.084157 15 H 2.530135 3.544924 4.006231 3.676227 2.146209 16 H 2.536906 2.974704 3.512371 3.681987 2.144844 6 7 8 9 10 6 C 0.000000 7 H 2.750737 0.000000 8 H 2.423037 1.826050 0.000000 9 H 3.587437 2.452094 3.083509 0.000000 10 H 4.030851 4.269790 3.833064 2.426622 0.000000 11 H 3.816245 5.034725 3.753733 4.269710 2.452351 12 H 2.972187 3.753135 2.135943 3.832548 3.083266 13 H 2.146717 4.496460 3.308459 4.927976 4.277165 14 H 2.144893 4.463260 3.835624 4.142495 3.344473 15 H 1.086262 2.787258 2.378343 4.276771 4.929524 16 H 1.084214 2.735111 3.070402 3.342461 4.146072 11 12 13 14 15 11 H 0.000000 12 H 1.826009 0.000000 13 H 2.788708 2.379651 0.000000 14 H 2.740580 3.072478 1.832464 0.000000 15 H 4.497279 3.306982 2.472628 3.076780 0.000000 16 H 4.466890 3.835565 3.077160 2.471059 1.832360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441229 -1.437883 0.489585 2 6 0 -1.319910 -0.707492 -0.289927 3 6 0 -1.325279 0.699474 -0.289575 4 6 0 -0.451834 1.436011 0.489865 5 6 0 1.574284 0.697408 -0.228393 6 6 0 1.578037 -0.688631 -0.226520 7 1 0 -0.384858 -2.518101 0.378983 8 1 0 -0.122349 -1.068122 1.457458 9 1 0 -1.865367 -1.219110 -1.081660 10 1 0 -1.874897 1.207493 -1.080756 11 1 0 -0.402594 2.516592 0.379590 12 1 0 -0.129259 1.067809 1.456913 13 1 0 2.071337 1.243459 0.568510 14 1 0 1.468448 1.238430 -1.161930 15 1 0 2.078950 -1.229155 0.571531 16 1 0 1.476176 -1.232615 -1.158843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3412079 3.4596786 2.2563768 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 224.0080942103 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: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000119 0.000054 0.001603 Ang= -0.18 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) = -234.543896002 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 0.000018227 -0.000022340 -0.000010389 2 6 -0.000052476 0.000082130 0.000025740 3 6 0.000056770 -0.000094305 0.000003400 4 6 0.000117681 0.000016007 0.000018733 5 6 -0.000131305 -0.000107231 -0.000027002 6 6 -0.000004237 0.000028764 0.000078019 7 1 0.000010704 -0.000012059 -0.000014827 8 1 -0.000061861 0.000027508 0.000044466 9 1 -0.000036657 0.000020050 -0.000004136 10 1 -0.000021466 0.000001129 0.000004046 11 1 0.000002362 0.000008162 0.000011045 12 1 -0.000073230 -0.000001296 -0.000073425 13 1 0.000074550 0.000079498 0.000059353 14 1 0.000015142 -0.000045308 -0.000019182 15 1 0.000032887 0.000011944 -0.000016737 16 1 0.000052909 0.000007347 -0.000079104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131305 RMS 0.000050618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096104 RMS 0.000025956 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 17 18 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03406 0.00120 0.00692 0.00872 0.01303 Eigenvalues --- 0.01362 0.01651 0.01858 0.02140 0.02315 Eigenvalues --- 0.02615 0.02823 0.03133 0.03698 0.04421 Eigenvalues --- 0.04667 0.05383 0.05431 0.05619 0.05979 Eigenvalues --- 0.06237 0.07444 0.09337 0.10728 0.12573 Eigenvalues --- 0.12709 0.15273 0.16183 0.25668 0.31494 Eigenvalues --- 0.31768 0.32821 0.33233 0.34245 0.34982 Eigenvalues --- 0.35188 0.35381 0.36303 0.36346 0.54802 Eigenvalues --- 0.57072 0.617901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D44 D22 D5 1 0.59139 0.52439 0.18882 0.18750 -0.17535 D25 D6 A31 A17 D42 1 0.17220 -0.15615 0.15195 -0.14635 -0.14197 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02772 -0.07336 -0.00004 -0.03406 2 R2 -0.50170 0.59139 -0.00001 0.00120 3 R3 0.00298 0.00147 0.00002 0.00692 4 R4 0.00337 -0.00122 -0.00002 0.00872 5 R5 -0.03330 0.06536 0.00000 0.01303 6 R6 0.00015 0.00025 -0.00001 0.01362 7 R7 0.01986 -0.06796 0.00001 0.01651 8 R8 0.00015 -0.00032 0.00002 0.01858 9 R9 -0.29502 0.52439 -0.00001 0.02140 10 R10 0.00298 -0.00013 -0.00001 0.02315 11 R11 -0.00803 0.00571 0.00000 0.02615 12 R12 0.05586 -0.09337 -0.00001 0.02823 13 R13 -0.01290 -0.01256 0.00000 0.03133 14 R14 0.00143 -0.00407 0.00003 0.03698 15 R15 0.00111 0.00061 0.00006 0.04421 16 R16 0.00142 -0.00706 0.00000 0.04667 17 R17 -0.10586 0.07502 0.00003 0.05383 18 A1 0.02828 -0.02517 0.00002 0.05431 19 A2 0.04469 0.01925 -0.00004 0.05619 20 A3 -0.01454 0.03794 -0.00002 0.05979 21 A4 -0.02614 -0.00511 0.00007 0.06237 22 A5 0.07728 -0.12689 0.00000 0.07444 23 A6 -0.06898 0.00968 0.00005 0.09337 24 A7 0.05790 0.02338 0.00010 0.10728 25 A8 -0.03546 -0.00225 -0.00001 0.12573 26 A9 -0.02178 -0.01668 -0.00001 0.12709 27 A10 0.05044 0.03908 -0.00001 0.15273 28 A11 -0.02420 -0.01947 -0.00008 0.16183 29 A12 -0.02278 -0.01586 0.00015 0.25668 30 A13 -0.01679 -0.00893 -0.00004 0.31494 31 A14 -0.07303 0.01342 0.00004 0.31768 32 A15 -0.04690 0.04103 0.00002 0.32821 33 A16 0.04836 0.01410 -0.00001 0.33233 34 A17 0.08681 -0.14635 0.00000 0.34245 35 A18 0.07568 0.00455 -0.00002 0.34982 36 A19 0.03409 -0.02149 0.00000 0.35188 37 A20 0.02740 -0.05792 0.00002 0.35381 38 A21 0.03834 -0.07080 0.00000 0.36303 39 A22 -0.02840 0.03049 -0.00002 0.36346 40 A23 -0.00261 0.02581 0.00001 0.54802 41 A24 -0.01232 0.00707 0.00000 0.57072 42 A25 0.07366 -0.01382 0.00007 0.61790 43 A26 0.01911 -0.08437 0.000001000.00000 44 A27 0.00377 -0.06241 0.000001000.00000 45 A28 -0.03616 0.04897 0.000001000.00000 46 A29 0.00421 0.02211 0.000001000.00000 47 A30 -0.01131 -0.00421 0.000001000.00000 48 A31 -0.06417 0.15195 0.000001000.00000 49 A32 -0.00134 0.06459 0.000001000.00000 50 D1 0.11146 -0.01867 0.000001000.00000 51 D2 0.11126 0.00053 0.000001000.00000 52 D3 0.10084 -0.00344 0.000001000.00000 53 D4 0.10064 0.01577 0.000001000.00000 54 D5 0.21658 -0.17535 0.000001000.00000 55 D6 0.21638 -0.15615 0.000001000.00000 56 D7 -0.11421 -0.01914 0.000001000.00000 57 D8 -0.12801 -0.00471 0.000001000.00000 58 D9 -0.13863 -0.01317 0.000001000.00000 59 D10 -0.06223 -0.01170 0.000001000.00000 60 D11 -0.07603 0.00273 0.000001000.00000 61 D12 -0.08665 -0.00573 0.000001000.00000 62 D13 -0.11519 -0.03233 0.000001000.00000 63 D14 -0.12899 -0.01790 0.000001000.00000 64 D15 -0.13962 -0.02636 0.000001000.00000 65 D16 -0.02599 0.01728 0.000001000.00000 66 D17 -0.01286 0.03287 0.000001000.00000 67 D18 -0.02388 -0.00362 0.000001000.00000 68 D19 -0.01075 0.01196 0.000001000.00000 69 D20 -0.11395 0.01814 0.000001000.00000 70 D21 -0.10241 0.03615 0.000001000.00000 71 D22 -0.19611 0.18750 0.000001000.00000 72 D23 -0.12709 0.00284 0.000001000.00000 73 D24 -0.11554 0.02085 0.000001000.00000 74 D25 -0.20925 0.17220 0.000001000.00000 75 D26 0.08679 0.01390 0.000001000.00000 76 D27 0.09818 0.01004 0.000001000.00000 77 D28 0.10869 0.00654 0.000001000.00000 78 D29 0.15522 -0.00340 0.000001000.00000 79 D30 0.16661 -0.00726 0.000001000.00000 80 D31 0.17712 -0.01076 0.000001000.00000 81 D32 0.05552 0.02705 0.000001000.00000 82 D33 0.06691 0.02319 0.000001000.00000 83 D34 0.07742 0.01969 0.000001000.00000 84 D35 0.01853 -0.11568 0.000001000.00000 85 D36 -0.10467 0.02930 0.000001000.00000 86 D37 0.01400 0.00698 0.000001000.00000 87 D38 -0.04167 0.09813 0.000001000.00000 88 D39 0.07049 -0.06982 0.000001000.00000 89 D40 0.05738 -0.06517 0.000001000.00000 90 D41 0.00172 0.02598 0.000001000.00000 91 D42 0.11387 -0.14197 0.000001000.00000 92 D43 -0.05583 0.09766 0.000001000.00000 93 D44 -0.11149 0.18882 0.000001000.00000 94 D45 0.00066 0.02087 0.000001000.00000 95 D46 -0.06009 0.03160 0.000001000.00000 96 D47 0.04523 -0.12795 0.000001000.00000 97 D48 0.09943 -0.05754 0.000001000.00000 RFO step: Lambda0=5.268093820D-08 Lambda=-7.99893277D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129018 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61383 0.00000 0.00000 -0.00023 -0.00023 2.61360 R2 4.28915 0.00007 0.00000 0.00311 0.00311 4.29226 R3 2.05475 -0.00001 0.00000 -0.00004 -0.00004 2.05471 R4 2.04858 -0.00002 0.00000 -0.00006 -0.00006 2.04852 R5 2.65880 0.00009 0.00000 0.00059 0.00059 2.65939 R6 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R7 2.61365 0.00002 0.00000 -0.00012 -0.00012 2.61353 R8 2.05809 0.00000 0.00000 -0.00001 -0.00001 2.05808 R9 4.29537 -0.00004 0.00000 -0.00045 -0.00045 4.29492 R10 2.05472 -0.00001 0.00000 -0.00002 -0.00002 2.05469 R11 2.04825 0.00008 0.00000 0.00046 0.00046 2.04871 R12 2.61925 0.00005 0.00000 -0.00009 -0.00009 2.61916 R13 2.05302 -0.00010 0.00000 -0.00045 -0.00045 2.05257 R14 2.04876 0.00002 0.00000 0.00010 0.00010 2.04886 R15 2.05274 0.00001 0.00000 0.00005 0.00005 2.05278 R16 2.04887 -0.00002 0.00000 -0.00001 -0.00001 2.04886 R17 4.49689 0.00000 0.00000 -0.00114 -0.00114 4.49575 A1 1.78548 0.00002 0.00000 -0.00058 -0.00058 1.78490 A2 2.09464 0.00000 0.00000 0.00019 0.00019 2.09482 A3 2.10588 -0.00001 0.00000 -0.00017 -0.00017 2.10571 A4 1.82320 -0.00001 0.00000 0.00028 0.00028 1.82348 A5 1.47806 0.00003 0.00000 0.00004 0.00004 1.47810 A6 1.99811 -0.00001 0.00000 0.00010 0.00010 1.99821 A7 2.12979 -0.00002 0.00000 0.00000 0.00000 2.12978 A8 2.07122 0.00000 0.00000 0.00002 0.00002 2.07124 A9 2.05786 0.00003 0.00000 0.00011 0.00011 2.05797 A10 2.12970 -0.00001 0.00000 0.00008 0.00008 2.12978 A11 2.05805 0.00000 0.00000 -0.00013 -0.00012 2.05792 A12 2.07110 0.00001 0.00000 0.00009 0.00009 2.07119 A13 1.78422 0.00003 0.00000 0.00084 0.00084 1.78505 A14 2.09518 0.00000 0.00000 -0.00003 -0.00003 2.09515 A15 2.10580 0.00000 0.00000 -0.00018 -0.00018 2.10562 A16 1.82401 -0.00001 0.00000 -0.00024 -0.00024 1.82377 A17 1.47692 0.00000 0.00000 -0.00011 -0.00011 1.47681 A18 1.99831 0.00000 0.00000 -0.00003 -0.00003 1.99828 A19 1.90385 0.00001 0.00000 0.00029 0.00029 1.90414 A20 1.58351 0.00002 0.00000 0.00062 0.00062 1.58413 A21 1.59372 -0.00001 0.00000 -0.00066 -0.00066 1.59306 A22 2.09484 -0.00003 0.00000 -0.00035 -0.00035 2.09449 A23 2.09492 0.00002 0.00000 0.00060 0.00060 2.09552 A24 2.01026 -0.00001 0.00000 -0.00039 -0.00039 2.00987 A25 1.90511 -0.00002 0.00000 -0.00034 -0.00035 1.90477 A26 1.58499 0.00003 0.00000 -0.00090 -0.00090 1.58409 A27 1.59289 0.00004 0.00000 0.00078 0.00078 1.59367 A28 2.09421 -0.00002 0.00000 0.00007 0.00007 2.09428 A29 2.09476 0.00001 0.00000 0.00024 0.00024 2.09500 A30 2.01022 -0.00002 0.00000 -0.00012 -0.00012 2.01010 A31 1.48775 -0.00003 0.00000 0.00074 0.00074 1.48849 A32 1.38335 0.00001 0.00000 0.00035 0.00035 1.38371 D1 -1.01134 0.00002 0.00000 0.00014 0.00014 -1.01120 D2 1.89007 0.00001 0.00000 0.00079 0.00079 1.89086 D3 -3.01684 0.00001 0.00000 0.00012 0.00012 -3.01672 D4 -0.11543 0.00001 0.00000 0.00076 0.00076 -0.11467 D5 0.57853 0.00006 0.00000 -0.00020 -0.00020 0.57833 D6 -2.80324 0.00005 0.00000 0.00044 0.00044 -2.80280 D7 0.86247 0.00001 0.00000 0.00218 0.00218 0.86466 D8 2.99673 0.00000 0.00000 0.00180 0.00180 2.99853 D9 -1.27572 -0.00001 0.00000 0.00167 0.00167 -1.27405 D10 3.05809 0.00002 0.00000 0.00225 0.00225 3.06033 D11 -1.09084 0.00001 0.00000 0.00186 0.00186 -1.08897 D12 0.91989 -0.00001 0.00000 0.00173 0.00173 0.92162 D13 -1.23640 0.00002 0.00000 0.00236 0.00236 -1.23404 D14 0.89787 0.00001 0.00000 0.00198 0.00198 0.89984 D15 2.90859 -0.00001 0.00000 0.00185 0.00185 2.91044 D16 0.00049 -0.00001 0.00000 -0.00013 -0.00013 0.00035 D17 2.90357 0.00000 0.00000 0.00009 0.00009 2.90366 D18 -2.90268 0.00000 0.00000 -0.00076 -0.00076 -2.90344 D19 0.00041 0.00001 0.00000 -0.00054 -0.00054 -0.00013 D20 1.00995 0.00001 0.00000 -0.00006 -0.00006 1.00990 D21 3.01582 0.00001 0.00000 0.00024 0.00024 3.01606 D22 -0.57779 -0.00001 0.00000 -0.00038 -0.00038 -0.57818 D23 -1.89142 0.00000 0.00000 -0.00025 -0.00025 -1.89167 D24 0.11445 0.00000 0.00000 0.00005 0.00005 0.11450 D25 2.80402 -0.00002 0.00000 -0.00058 -0.00058 2.80344 D26 -0.86470 0.00000 0.00000 0.00240 0.00240 -0.86229 D27 -2.99873 0.00001 0.00000 0.00245 0.00245 -2.99627 D28 1.27371 0.00002 0.00000 0.00285 0.00285 1.27656 D29 -3.06069 -0.00001 0.00000 0.00215 0.00215 -3.05854 D30 1.08846 0.00001 0.00000 0.00220 0.00220 1.09067 D31 -0.92228 0.00002 0.00000 0.00259 0.00259 -0.91969 D32 1.23384 0.00000 0.00000 0.00221 0.00221 1.23605 D33 -0.90019 0.00001 0.00000 0.00226 0.00226 -0.89792 D34 -2.91093 0.00002 0.00000 0.00265 0.00265 -2.90828 D35 2.13055 0.00001 0.00000 0.00020 0.00020 2.13076 D36 -1.43952 -0.00001 0.00000 -0.00039 -0.00039 -1.43991 D37 0.00139 0.00000 0.00000 -0.00261 -0.00261 -0.00122 D38 -1.78898 -0.00002 0.00000 -0.00128 -0.00128 -1.79026 D39 1.80193 0.00003 0.00000 -0.00174 -0.00174 1.80019 D40 1.78936 0.00002 0.00000 -0.00180 -0.00180 1.78756 D41 -0.00101 0.00001 0.00000 -0.00048 -0.00048 -0.00148 D42 -2.69329 0.00006 0.00000 -0.00093 -0.00093 -2.69422 D43 -1.79941 -0.00001 0.00000 -0.00227 -0.00227 -1.80168 D44 2.69341 -0.00002 0.00000 -0.00095 -0.00095 2.69246 D45 0.00113 0.00002 0.00000 -0.00140 -0.00140 -0.00028 D46 -1.59599 -0.00001 0.00000 -0.00119 -0.00119 -1.59718 D47 1.97210 0.00001 0.00000 -0.00099 -0.00099 1.97111 D48 -0.86467 0.00002 0.00000 0.00210 0.00210 -0.86257 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004810 0.001800 NO RMS Displacement 0.001290 0.001200 NO Predicted change in Energy=-3.736056D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893039 -1.267303 -0.013485 2 6 0 1.834774 -2.017625 1.146890 3 6 0 1.853241 -3.424659 1.127548 4 6 0 1.931170 -4.140990 -0.052937 5 6 0 3.858925 -3.357716 -0.967132 6 6 0 3.840298 -1.971994 -0.946595 7 1 0 1.993927 -0.186121 0.042231 8 1 0 1.440103 -1.629738 -0.929240 9 1 0 2.000233 -1.518636 2.100696 10 1 0 2.032212 -3.945112 2.067344 11 1 0 2.061016 -5.220200 -0.027242 12 1 0 1.468916 -3.765340 -0.958778 13 1 0 3.653961 -3.890058 -1.891458 14 1 0 4.452758 -3.903733 -0.242747 15 1 0 3.622049 -1.418317 -1.855344 16 1 0 4.419511 -1.432407 -0.205740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383057 0.000000 3 C 2.440845 1.407287 0.000000 4 C 2.874211 2.440810 1.383022 0.000000 5 C 3.023901 3.219025 2.900851 2.272776 0.000000 6 C 2.271365 2.899463 3.218804 3.024556 1.385999 7 H 1.087308 2.144763 3.418455 3.956512 3.815239 8 H 1.084028 2.148612 2.760942 2.704707 2.972885 9 H 2.131765 1.089089 2.145121 3.394060 4.030946 10 H 3.394095 2.145093 1.089091 2.131706 3.590259 11 H 3.956488 3.418516 2.144919 1.087296 2.754037 12 H 2.704375 2.760832 2.148610 1.084131 2.424535 13 H 3.675115 4.005871 3.545925 2.532022 1.086175 14 H 3.681777 3.513166 2.977366 2.539827 1.084207 15 H 2.530756 3.544987 4.006462 3.677049 2.146229 16 H 2.539150 2.975392 3.511761 3.681251 2.144945 6 7 8 9 10 6 C 0.000000 7 H 2.752491 0.000000 8 H 2.424537 1.826064 0.000000 9 H 3.588504 2.452125 3.083278 0.000000 10 H 4.030657 4.269961 3.832892 2.426916 0.000000 11 H 3.816005 5.035005 3.753738 4.270057 2.452340 12 H 2.973161 3.753460 2.136000 3.832800 3.083348 13 H 2.146265 4.496000 3.306974 4.929072 4.278460 14 H 2.145256 4.466286 3.836459 4.146721 3.346233 15 H 1.086286 2.787451 2.379760 4.276752 4.929479 16 H 1.084209 2.738281 3.072339 3.343649 4.144851 11 12 13 14 15 11 H 0.000000 12 H 1.826187 0.000000 13 H 2.789633 2.379048 0.000000 14 H 2.738605 3.071671 1.832078 0.000000 15 H 4.498121 3.308826 2.472210 3.076986 0.000000 16 H 4.465617 3.836098 3.076972 2.471827 1.832305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445225 -1.437192 0.489894 2 6 0 -1.321943 -0.704839 -0.289768 3 6 0 -1.323636 0.702447 -0.289890 4 6 0 -0.448427 1.437017 0.489318 5 6 0 1.576522 0.694120 -0.227059 6 6 0 1.576827 -0.691879 -0.227681 7 1 0 -0.391454 -2.517567 0.379725 8 1 0 -0.125316 -1.067712 1.457500 9 1 0 -1.869223 -1.215403 -1.080921 10 1 0 -1.872053 1.211511 -1.081225 11 1 0 -0.396601 2.517436 0.378765 12 1 0 -0.127205 1.068288 1.456890 13 1 0 2.074359 1.237048 0.571167 14 1 0 1.473163 1.237672 -1.159461 15 1 0 2.076198 -1.235161 0.569495 16 1 0 1.473419 -1.234155 -1.160822 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406719 3.4581590 2.2555124 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 223.9845591795 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: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000091 0.000057 0.001159 Ang= -0.13 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) = -234.543896385 A.U. after 9 cycles NFock= 9 Conv=0.27D-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 -0.000010029 -0.000017743 0.000022151 2 6 -0.000050477 -0.000083835 0.000015564 3 6 0.000048696 0.000069602 0.000015833 4 6 -0.000056481 0.000071664 -0.000085160 5 6 -0.000017265 0.000012911 0.000083099 6 6 0.000024481 -0.000025155 0.000017454 7 1 0.000012948 -0.000001043 -0.000006286 8 1 -0.000008704 0.000016730 -0.000007488 9 1 -0.000001686 -0.000000902 -0.000000472 10 1 -0.000008669 -0.000000184 0.000003744 11 1 0.000005526 -0.000000164 0.000007346 12 1 0.000015764 -0.000058345 0.000056015 13 1 0.000013693 -0.000010611 -0.000079777 14 1 0.000001361 0.000025567 -0.000004981 15 1 0.000014775 -0.000007049 0.000000270 16 1 0.000016068 0.000008557 -0.000037312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085160 RMS 0.000035237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081019 RMS 0.000016038 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 17 18 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03429 0.00094 0.00671 0.00858 0.01320 Eigenvalues --- 0.01388 0.01647 0.01865 0.02159 0.02315 Eigenvalues --- 0.02613 0.02821 0.03138 0.03744 0.04371 Eigenvalues --- 0.04680 0.05378 0.05432 0.05598 0.05985 Eigenvalues --- 0.06210 0.07447 0.09317 0.10620 0.12572 Eigenvalues --- 0.12711 0.15271 0.16167 0.25809 0.31506 Eigenvalues --- 0.31775 0.32819 0.33233 0.34256 0.34983 Eigenvalues --- 0.35188 0.35386 0.36303 0.36347 0.54801 Eigenvalues --- 0.57074 0.618021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D22 D44 D5 1 0.58999 0.52829 0.18661 0.18625 -0.17592 D25 D6 A31 A17 D42 1 0.16996 -0.15726 0.15352 -0.14547 -0.14288 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02770 -0.07292 0.00000 -0.03429 2 R2 -0.50187 0.58999 0.00000 0.00094 3 R3 0.00298 0.00147 0.00001 0.00671 4 R4 0.00337 -0.00104 -0.00001 0.00858 5 R5 -0.03333 0.06239 -0.00001 0.01320 6 R6 0.00015 0.00029 0.00001 0.01388 7 R7 0.01992 -0.06781 0.00000 0.01647 8 R8 0.00015 -0.00024 0.00000 0.01865 9 R9 -0.29513 0.52829 -0.00001 0.02159 10 R10 0.00298 -0.00001 0.00000 0.02315 11 R11 -0.00802 0.00230 0.00000 0.02613 12 R12 0.05586 -0.09393 -0.00002 0.02821 13 R13 -0.01280 -0.00965 0.00000 0.03138 14 R14 0.00142 -0.00454 -0.00003 0.03744 15 R15 0.00110 0.00032 0.00001 0.04371 16 R16 0.00142 -0.00728 -0.00001 0.04680 17 R17 -0.10576 0.07896 -0.00001 0.05378 18 A1 0.02838 -0.02400 0.00002 0.05432 19 A2 0.04473 0.01992 0.00002 0.05598 20 A3 -0.01455 0.03809 0.00002 0.05985 21 A4 -0.02623 -0.00592 -0.00003 0.06210 22 A5 0.07729 -0.12842 -0.00001 0.07447 23 A6 -0.06900 0.00921 0.00002 0.09317 24 A7 0.05782 0.02368 0.00004 0.10620 25 A8 -0.03544 -0.00247 -0.00001 0.12572 26 A9 -0.02175 -0.01688 -0.00001 0.12711 27 A10 0.05047 0.03919 -0.00003 0.15271 28 A11 -0.02423 -0.01921 -0.00002 0.16167 29 A12 -0.02280 -0.01596 -0.00010 0.25809 30 A13 -0.01684 -0.00936 0.00002 0.31506 31 A14 -0.07310 0.01281 -0.00003 0.31775 32 A15 -0.04685 0.04243 0.00001 0.32819 33 A16 0.04843 0.01376 0.00000 0.33233 34 A17 0.08678 -0.14547 -0.00005 0.34256 35 A18 0.07568 0.00388 0.00001 0.34983 36 A19 0.03406 -0.02126 0.00000 0.35188 37 A20 0.02742 -0.05767 -0.00003 0.35386 38 A21 0.03832 -0.06874 0.00000 0.36303 39 A22 -0.02846 0.03111 0.00000 0.36347 40 A23 -0.00261 0.02204 0.00003 0.54801 41 A24 -0.01228 0.00939 0.00001 0.57074 42 A25 0.07368 -0.01453 -0.00004 0.61802 43 A26 0.01908 -0.08426 0.000001000.00000 44 A27 0.00377 -0.06165 0.000001000.00000 45 A28 -0.03606 0.04908 0.000001000.00000 46 A29 0.00413 0.02186 0.000001000.00000 47 A30 -0.01129 -0.00418 0.000001000.00000 48 A31 -0.06425 0.15352 0.000001000.00000 49 A32 -0.00145 0.06437 0.000001000.00000 50 D1 0.11140 -0.01817 0.000001000.00000 51 D2 0.11113 0.00049 0.000001000.00000 52 D3 0.10082 -0.00311 0.000001000.00000 53 D4 0.10054 0.01555 0.000001000.00000 54 D5 0.21657 -0.17592 0.000001000.00000 55 D6 0.21630 -0.15726 0.000001000.00000 56 D7 -0.11444 -0.01761 0.000001000.00000 57 D8 -0.12825 -0.00309 0.000001000.00000 58 D9 -0.13884 -0.01149 0.000001000.00000 59 D10 -0.06240 -0.00923 0.000001000.00000 60 D11 -0.07621 0.00530 0.000001000.00000 61 D12 -0.08680 -0.00311 0.000001000.00000 62 D13 -0.11536 -0.03077 0.000001000.00000 63 D14 -0.12917 -0.01625 0.000001000.00000 64 D15 -0.13976 -0.02466 0.000001000.00000 65 D16 -0.02603 0.01484 0.000001000.00000 66 D17 -0.01294 0.03172 0.000001000.00000 67 D18 -0.02385 -0.00552 0.000001000.00000 68 D19 -0.01077 0.01135 0.000001000.00000 69 D20 -0.11401 0.01839 0.000001000.00000 70 D21 -0.10254 0.03537 0.000001000.00000 71 D22 -0.19608 0.18661 0.000001000.00000 72 D23 -0.12710 0.00175 0.000001000.00000 73 D24 -0.11563 0.01872 0.000001000.00000 74 D25 -0.20917 0.16996 0.000001000.00000 75 D26 0.08650 0.01608 0.000001000.00000 76 D27 0.09790 0.01144 0.000001000.00000 77 D28 0.10837 0.00556 0.000001000.00000 78 D29 0.15499 -0.00019 0.000001000.00000 79 D30 0.16639 -0.00483 0.000001000.00000 80 D31 0.17686 -0.01071 0.000001000.00000 81 D32 0.05534 0.03070 0.000001000.00000 82 D33 0.06674 0.02606 0.000001000.00000 83 D34 0.07721 0.02018 0.000001000.00000 84 D35 0.01838 -0.11623 0.000001000.00000 85 D36 -0.10473 0.02862 0.000001000.00000 86 D37 0.01405 0.00495 0.000001000.00000 87 D38 -0.04163 0.09640 0.000001000.00000 88 D39 0.07058 -0.07151 0.000001000.00000 89 D40 0.05739 -0.06642 0.000001000.00000 90 D41 0.00172 0.02504 0.000001000.00000 91 D42 0.11392 -0.14288 0.000001000.00000 92 D43 -0.05578 0.09479 0.000001000.00000 93 D44 -0.11146 0.18625 0.000001000.00000 94 D45 0.00075 0.01833 0.000001000.00000 95 D46 -0.06005 0.02917 0.000001000.00000 96 D47 0.04518 -0.12727 0.000001000.00000 97 D48 0.09923 -0.05473 0.000001000.00000 RFO step: Lambda0=1.247316660D-10 Lambda=-2.35032329D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053025 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61360 0.00001 0.00000 0.00002 0.00002 2.61362 R2 4.29226 0.00003 0.00000 0.00078 0.00078 4.29304 R3 2.05471 0.00000 0.00000 0.00001 0.00001 2.05472 R4 2.04852 0.00000 0.00000 0.00002 0.00002 2.04853 R5 2.65939 -0.00008 0.00000 -0.00038 -0.00038 2.65901 R6 2.05808 0.00000 0.00000 0.00001 0.00001 2.05808 R7 2.61353 0.00001 0.00000 0.00004 0.00004 2.61357 R8 2.05808 0.00000 0.00000 0.00001 0.00001 2.05809 R9 4.29492 0.00000 0.00000 -0.00022 -0.00022 4.29471 R10 2.05469 0.00000 0.00000 0.00002 0.00002 2.05471 R11 2.04871 -0.00006 0.00000 -0.00040 -0.00040 2.04831 R12 2.61916 -0.00003 0.00000 -0.00002 -0.00002 2.61914 R13 2.05257 0.00006 0.00000 0.00032 0.00032 2.05290 R14 2.04886 -0.00002 0.00000 -0.00006 -0.00006 2.04879 R15 2.05278 -0.00001 0.00000 -0.00001 -0.00001 2.05277 R16 2.04886 -0.00001 0.00000 0.00004 0.00004 2.04889 R17 4.49575 0.00001 0.00000 0.00003 0.00003 4.49578 A1 1.78490 0.00002 0.00000 -0.00024 -0.00024 1.78466 A2 2.09482 0.00000 0.00000 0.00004 0.00004 2.09487 A3 2.10571 0.00000 0.00000 0.00024 0.00024 2.10596 A4 1.82348 -0.00002 0.00000 -0.00010 -0.00010 1.82338 A5 1.47810 0.00000 0.00000 -0.00005 -0.00005 1.47805 A6 1.99821 -0.00001 0.00000 -0.00011 -0.00011 1.99810 A7 2.12978 -0.00001 0.00000 0.00010 0.00010 2.12988 A8 2.07124 0.00000 0.00000 -0.00012 -0.00012 2.07112 A9 2.05797 0.00000 0.00000 -0.00007 -0.00007 2.05790 A10 2.12978 0.00000 0.00000 0.00017 0.00017 2.12995 A11 2.05792 0.00000 0.00000 -0.00003 -0.00003 2.05789 A12 2.07119 0.00000 0.00000 -0.00010 -0.00010 2.07109 A13 1.78505 0.00000 0.00000 -0.00003 -0.00003 1.78503 A14 2.09515 -0.00001 0.00000 -0.00033 -0.00033 2.09482 A15 2.10562 0.00002 0.00000 0.00046 0.00046 2.10608 A16 1.82377 0.00000 0.00000 -0.00005 -0.00005 1.82372 A17 1.47681 0.00001 0.00000 0.00025 0.00025 1.47706 A18 1.99828 -0.00001 0.00000 -0.00016 -0.00016 1.99812 A19 1.90414 0.00001 0.00000 0.00027 0.00027 1.90441 A20 1.58413 0.00000 0.00000 0.00049 0.00049 1.58462 A21 1.59306 0.00001 0.00000 0.00026 0.00026 1.59332 A22 2.09449 0.00000 0.00000 -0.00041 -0.00041 2.09408 A23 2.09552 -0.00001 0.00000 -0.00028 -0.00028 2.09523 A24 2.00987 0.00001 0.00000 0.00029 0.00029 2.01016 A25 1.90477 -0.00002 0.00000 -0.00025 -0.00025 1.90451 A26 1.58409 0.00002 0.00000 -0.00012 -0.00012 1.58397 A27 1.59367 0.00002 0.00000 0.00038 0.00038 1.59405 A28 2.09428 0.00000 0.00000 -0.00005 -0.00005 2.09423 A29 2.09500 0.00001 0.00000 0.00022 0.00022 2.09522 A30 2.01010 -0.00001 0.00000 -0.00017 -0.00017 2.00992 A31 1.48849 0.00002 0.00000 0.00050 0.00050 1.48899 A32 1.38371 -0.00001 0.00000 0.00001 0.00001 1.38372 D1 -1.01120 0.00000 0.00000 0.00017 0.00017 -1.01103 D2 1.89086 -0.00001 0.00000 -0.00029 -0.00029 1.89056 D3 -3.01672 0.00001 0.00000 0.00046 0.00046 -3.01626 D4 -0.11467 0.00000 0.00000 0.00000 0.00000 -0.11467 D5 0.57833 0.00001 0.00000 0.00002 0.00002 0.57835 D6 -2.80280 0.00000 0.00000 -0.00044 -0.00044 -2.80324 D7 0.86466 0.00000 0.00000 0.00078 0.00078 0.86543 D8 2.99853 0.00000 0.00000 0.00061 0.00061 2.99914 D9 -1.27405 -0.00001 0.00000 0.00044 0.00044 -1.27361 D10 3.06033 0.00000 0.00000 0.00066 0.00066 3.06100 D11 -1.08897 0.00000 0.00000 0.00050 0.00050 -1.08848 D12 0.92162 -0.00001 0.00000 0.00033 0.00033 0.92195 D13 -1.23404 0.00000 0.00000 0.00054 0.00054 -1.23350 D14 0.89984 -0.00001 0.00000 0.00037 0.00037 0.90022 D15 2.91044 -0.00001 0.00000 0.00021 0.00021 2.91064 D16 0.00035 -0.00001 0.00000 -0.00048 -0.00048 -0.00013 D17 2.90366 0.00000 0.00000 -0.00035 -0.00035 2.90331 D18 -2.90344 -0.00001 0.00000 -0.00002 -0.00002 -2.90346 D19 -0.00013 0.00000 0.00000 0.00012 0.00012 -0.00002 D20 1.00990 0.00001 0.00000 0.00021 0.00021 1.01011 D21 3.01606 0.00000 0.00000 -0.00004 -0.00004 3.01602 D22 -0.57818 0.00000 0.00000 -0.00017 -0.00017 -0.57835 D23 -1.89167 0.00000 0.00000 0.00006 0.00006 -1.89161 D24 0.11450 -0.00001 0.00000 -0.00019 -0.00019 0.11431 D25 2.80344 -0.00001 0.00000 -0.00032 -0.00032 2.80313 D26 -0.86229 -0.00001 0.00000 0.00093 0.00093 -0.86136 D27 -2.99627 0.00000 0.00000 0.00111 0.00111 -2.99516 D28 1.27656 -0.00002 0.00000 0.00080 0.00080 1.27736 D29 -3.05854 0.00001 0.00000 0.00134 0.00134 -3.05720 D30 1.09067 0.00001 0.00000 0.00152 0.00152 1.09219 D31 -0.91969 0.00000 0.00000 0.00121 0.00121 -0.91848 D32 1.23605 0.00001 0.00000 0.00145 0.00145 1.23750 D33 -0.89792 0.00001 0.00000 0.00163 0.00163 -0.89630 D34 -2.90828 0.00000 0.00000 0.00132 0.00132 -2.90696 D35 2.13076 0.00001 0.00000 -0.00034 -0.00034 2.13042 D36 -1.43991 0.00000 0.00000 -0.00051 -0.00051 -1.44042 D37 -0.00122 0.00001 0.00000 -0.00100 -0.00100 -0.00222 D38 -1.79026 0.00000 0.00000 -0.00065 -0.00065 -1.79091 D39 1.80019 0.00002 0.00000 -0.00059 -0.00059 1.79959 D40 1.78756 0.00001 0.00000 -0.00041 -0.00041 1.78715 D41 -0.00148 0.00000 0.00000 -0.00005 -0.00005 -0.00154 D42 -2.69422 0.00002 0.00000 0.00000 0.00000 -2.69422 D43 -1.80168 -0.00001 0.00000 -0.00137 -0.00137 -1.80305 D44 2.69246 -0.00001 0.00000 -0.00102 -0.00102 2.69144 D45 -0.00028 0.00000 0.00000 -0.00096 -0.00096 -0.00124 D46 -1.59718 -0.00002 0.00000 -0.00110 -0.00110 -1.59828 D47 1.97111 0.00000 0.00000 -0.00005 -0.00005 1.97106 D48 -0.86257 0.00001 0.00000 0.00161 0.00161 -0.86096 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001894 0.001800 NO RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-1.174255D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.892701 -1.267250 -0.013597 2 6 0 1.834409 -2.017604 1.146771 3 6 0 1.853307 -3.424434 1.127564 4 6 0 1.931149 -4.141065 -0.052767 5 6 0 3.858582 -3.357785 -0.967353 6 6 0 3.840637 -1.972076 -0.946203 7 1 0 1.993670 -0.186070 0.042096 8 1 0 1.440138 -1.629593 -0.929583 9 1 0 1.999950 -1.518536 2.100525 10 1 0 2.032559 -3.944713 2.067409 11 1 0 2.061367 -5.220227 -0.026462 12 1 0 1.468662 -3.766342 -0.958619 13 1 0 3.653397 -3.889310 -1.892302 14 1 0 4.452822 -3.904118 -0.243590 15 1 0 3.622835 -1.417938 -1.854772 16 1 0 4.419947 -1.432888 -0.205104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383071 0.000000 3 C 2.440747 1.407088 0.000000 4 C 2.874340 2.440766 1.383041 0.000000 5 C 3.024016 3.219143 2.900732 2.272662 0.000000 6 C 2.271781 2.899580 3.218592 3.024713 1.385987 7 H 1.087312 2.144805 3.418325 3.956627 3.815319 8 H 1.084037 2.148778 2.761162 2.705067 2.972700 9 H 2.131704 1.089092 2.144902 3.393975 4.031033 10 H 3.393959 2.144898 1.089096 2.131663 3.590073 11 H 3.956595 3.418300 2.144746 1.087308 2.753896 12 H 2.705243 2.761254 2.148724 1.083918 2.424606 13 H 3.674885 4.005991 3.546269 2.532470 1.086347 14 H 3.682416 3.513990 2.977858 2.539959 1.084174 15 H 2.531007 3.545043 4.006443 3.677560 2.146182 16 H 2.539898 2.975646 3.511396 3.681242 2.145083 6 7 8 9 10 6 C 0.000000 7 H 2.752788 0.000000 8 H 2.424864 1.826012 0.000000 9 H 3.588367 2.452067 3.083387 0.000000 10 H 4.030174 4.269755 3.833106 2.426623 0.000000 11 H 3.816046 5.035079 3.754225 4.269703 2.451950 12 H 2.974191 3.754387 2.137137 3.833180 3.083284 13 H 2.146147 4.495617 3.306306 4.929211 4.278959 14 H 2.145046 4.466870 3.836706 4.147585 3.346646 15 H 1.086280 2.787434 2.380114 4.276477 4.929207 16 H 1.084228 2.739066 3.072918 3.343598 4.144057 11 12 13 14 15 11 H 0.000000 12 H 1.825924 0.000000 13 H 2.790566 2.379065 0.000000 14 H 2.738310 3.071719 1.832362 0.000000 15 H 4.498700 3.310371 2.471845 3.076667 0.000000 16 H 4.465282 3.837040 3.077050 2.471748 1.832216 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445833 -1.437103 0.490109 2 6 0 -1.322259 -0.704421 -0.289596 3 6 0 -1.323282 0.702667 -0.290095 4 6 0 -0.448079 1.437236 0.489155 5 6 0 1.576740 0.693689 -0.226551 6 6 0 1.576644 -0.692297 -0.228110 7 1 0 -0.392330 -2.517489 0.379886 8 1 0 -0.125462 -1.067824 1.457649 9 1 0 -1.869538 -1.214872 -1.080826 10 1 0 -1.871296 1.211750 -1.081704 11 1 0 -0.396060 2.517588 0.377928 12 1 0 -0.127238 1.069312 1.456921 13 1 0 2.074983 1.235631 0.572325 14 1 0 1.474362 1.237618 -1.158802 15 1 0 2.075966 -1.236211 0.568658 16 1 0 1.473031 -1.234128 -1.161510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405376 3.4579889 2.2554384 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 223.9824366388 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: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000028 0.000155 Ang= 0.02 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) = -234.543896423 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 0.000017374 -0.000004733 0.000000739 2 6 -0.000011726 0.000066708 0.000007655 3 6 0.000010117 -0.000066807 0.000005081 4 6 0.000037368 -0.000026208 0.000043323 5 6 -0.000008800 0.000001698 -0.000031980 6 6 -0.000004306 0.000018047 0.000001365 7 1 0.000004446 -0.000002502 0.000003731 8 1 -0.000007281 -0.000000169 0.000006377 9 1 -0.000011914 0.000005202 0.000000557 10 1 -0.000009759 -0.000002340 -0.000000208 11 1 0.000008885 0.000000716 -0.000001924 12 1 -0.000045635 0.000032064 -0.000051386 13 1 0.000035671 0.000013273 0.000037310 14 1 -0.000012353 -0.000021002 0.000006465 15 1 -0.000004154 -0.000002676 -0.000001107 16 1 0.000002066 -0.000011270 -0.000025997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066807 RMS 0.000023057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066389 RMS 0.000012338 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 17 18 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03441 -0.00040 0.00644 0.00886 0.01295 Eigenvalues --- 0.01382 0.01654 0.01875 0.02142 0.02354 Eigenvalues --- 0.02620 0.02851 0.03137 0.03749 0.04326 Eigenvalues --- 0.04714 0.05384 0.05471 0.05569 0.06015 Eigenvalues --- 0.06175 0.07442 0.09301 0.10535 0.12570 Eigenvalues --- 0.12710 0.15256 0.16142 0.26121 0.31508 Eigenvalues --- 0.31798 0.32815 0.33235 0.34239 0.34983 Eigenvalues --- 0.35188 0.35388 0.36303 0.36348 0.54794 Eigenvalues --- 0.57070 0.618031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D44 D22 D5 1 0.58765 0.52802 0.18778 0.18514 -0.17713 D25 D6 A31 D42 A17 1 0.16998 -0.15685 0.15321 -0.14690 -0.14657 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02768 -0.07317 0.00000 -0.03441 2 R2 -0.50187 0.58765 0.00000 -0.00040 3 R3 0.00298 0.00143 0.00000 0.00644 4 R4 0.00337 -0.00117 0.00000 0.00886 5 R5 -0.03329 0.06532 0.00000 0.01295 6 R6 0.00015 0.00029 0.00000 0.01382 7 R7 0.01994 -0.06802 0.00001 0.01654 8 R8 0.00015 -0.00030 0.00001 0.01875 9 R9 -0.29516 0.52802 0.00000 0.02142 10 R10 0.00298 -0.00002 -0.00002 0.02354 11 R11 -0.00796 0.00529 0.00001 0.02620 12 R12 0.05586 -0.09396 0.00001 0.02851 13 R13 -0.01278 -0.01170 0.00000 0.03137 14 R14 0.00142 -0.00407 -0.00001 0.03749 15 R15 0.00110 0.00029 0.00002 0.04326 16 R16 0.00142 -0.00775 0.00001 0.04714 17 R17 -0.10577 0.07635 0.00001 0.05384 18 A1 0.02842 -0.02325 0.00001 0.05471 19 A2 0.04473 0.01955 0.00000 0.05569 20 A3 -0.01456 0.03689 -0.00001 0.06015 21 A4 -0.02623 -0.00515 -0.00001 0.06175 22 A5 0.07729 -0.12955 0.00000 0.07442 23 A6 -0.06897 0.01051 0.00000 0.09301 24 A7 0.05780 0.02338 0.00001 0.10535 25 A8 -0.03542 -0.00187 0.00000 0.12570 26 A9 -0.02172 -0.01684 0.00000 0.12710 27 A10 0.05050 0.03871 -0.00002 0.15256 28 A11 -0.02425 -0.01922 -0.00003 0.16142 29 A12 -0.02281 -0.01578 0.00009 0.26121 30 A13 -0.01683 -0.00770 0.00000 0.31508 31 A14 -0.07308 0.01352 0.00004 0.31798 32 A15 -0.04686 0.04077 0.00001 0.32815 33 A16 0.04842 0.01260 -0.00001 0.33235 34 A17 0.08674 -0.14657 0.00001 0.34239 35 A18 0.07566 0.00498 0.00000 0.34983 36 A19 0.03406 -0.02158 0.00000 0.35188 37 A20 0.02743 -0.05812 0.00001 0.35388 38 A21 0.03829 -0.07025 0.00000 0.36303 39 A22 -0.02850 0.03235 0.00000 0.36348 40 A23 -0.00261 0.02304 0.00001 0.54794 41 A24 -0.01233 0.00816 0.00000 0.57070 42 A25 0.07369 -0.01376 0.00002 0.61803 43 A26 0.01906 -0.08609 0.000001000.00000 44 A27 0.00378 -0.06349 0.000001000.00000 45 A28 -0.03603 0.04949 0.000001000.00000 46 A29 0.00408 0.02103 0.000001000.00000 47 A30 -0.01127 -0.00243 0.000001000.00000 48 A31 -0.06428 0.15321 0.000001000.00000 49 A32 -0.00152 0.06523 0.000001000.00000 50 D1 0.11139 -0.01819 0.000001000.00000 51 D2 0.11116 0.00209 0.000001000.00000 52 D3 0.10079 -0.00446 0.000001000.00000 53 D4 0.10057 0.01582 0.000001000.00000 54 D5 0.21660 -0.17713 0.000001000.00000 55 D6 0.21638 -0.15685 0.000001000.00000 56 D7 -0.11452 -0.01636 0.000001000.00000 57 D8 -0.12834 -0.00194 0.000001000.00000 58 D9 -0.13891 -0.00874 0.000001000.00000 59 D10 -0.06247 -0.00768 0.000001000.00000 60 D11 -0.07629 0.00674 0.000001000.00000 61 D12 -0.08686 -0.00007 0.000001000.00000 62 D13 -0.11540 -0.02813 0.000001000.00000 63 D14 -0.12922 -0.01371 0.000001000.00000 64 D15 -0.13979 -0.02051 0.000001000.00000 65 D16 -0.02599 0.01608 0.000001000.00000 66 D17 -0.01292 0.03151 0.000001000.00000 67 D18 -0.02386 -0.00597 0.000001000.00000 68 D19 -0.01079 0.00946 0.000001000.00000 69 D20 -0.11408 0.01619 0.000001000.00000 70 D21 -0.10257 0.03327 0.000001000.00000 71 D22 -0.19611 0.18514 0.000001000.00000 72 D23 -0.12716 0.00102 0.000001000.00000 73 D24 -0.11565 0.01811 0.000001000.00000 74 D25 -0.20919 0.16998 0.000001000.00000 75 D26 0.08641 0.01819 0.000001000.00000 76 D27 0.09781 0.01253 0.000001000.00000 77 D28 0.10830 0.00800 0.000001000.00000 78 D29 0.15487 0.00087 0.000001000.00000 79 D30 0.16628 -0.00480 0.000001000.00000 80 D31 0.17676 -0.00932 0.000001000.00000 81 D32 0.05523 0.03091 0.000001000.00000 82 D33 0.06664 0.02524 0.000001000.00000 83 D34 0.07713 0.02071 0.000001000.00000 84 D35 0.01837 -0.11493 0.000001000.00000 85 D36 -0.10474 0.03050 0.000001000.00000 86 D37 0.01406 0.00330 0.000001000.00000 87 D38 -0.04161 0.09633 0.000001000.00000 88 D39 0.07061 -0.07537 0.000001000.00000 89 D40 0.05737 -0.06823 0.000001000.00000 90 D41 0.00170 0.02480 0.000001000.00000 91 D42 0.11392 -0.14690 0.000001000.00000 92 D43 -0.05573 0.09475 0.000001000.00000 93 D44 -0.11140 0.18778 0.000001000.00000 94 D45 0.00082 0.01608 0.000001000.00000 95 D46 -0.06003 0.03045 0.000001000.00000 96 D47 0.04514 -0.12825 0.000001000.00000 97 D48 0.09910 -0.05574 0.000001000.00000 RFO step: Lambda0=4.221155717D-11 Lambda=-4.03691877D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07909233 RMS(Int)= 0.00425045 Iteration 2 RMS(Cart)= 0.00454262 RMS(Int)= 0.00148893 Iteration 3 RMS(Cart)= 0.00000667 RMS(Int)= 0.00148892 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61362 0.00000 0.00000 0.00199 0.00285 2.61647 R2 4.29304 0.00001 0.00000 -0.01247 -0.01187 4.28118 R3 2.05472 0.00000 0.00000 0.00055 0.00055 2.05527 R4 2.04853 0.00000 0.00000 0.00059 0.00059 2.04913 R5 2.65901 0.00006 0.00000 -0.02065 -0.01979 2.63922 R6 2.05808 0.00000 0.00000 0.00020 0.00020 2.05828 R7 2.61357 0.00001 0.00000 0.00103 0.00104 2.61461 R8 2.05809 0.00000 0.00000 0.00012 0.00012 2.05822 R9 4.29471 0.00000 0.00000 -0.03022 -0.03306 4.26165 R10 2.05471 0.00000 0.00000 0.00018 0.00018 2.05489 R11 2.04831 0.00007 0.00000 -0.02229 -0.02252 2.02578 R12 2.61914 0.00000 0.00000 0.00194 0.00110 2.62024 R13 2.05290 -0.00004 0.00000 0.01252 0.01292 2.06582 R14 2.04879 0.00001 0.00000 -0.00085 -0.00085 2.04794 R15 2.05277 0.00000 0.00000 0.00002 0.00002 2.05280 R16 2.04889 -0.00002 0.00000 0.00517 0.00517 2.05407 R17 4.49578 0.00000 0.00000 -0.01007 -0.00856 4.48722 A1 1.78466 0.00002 0.00000 -0.00027 -0.00091 1.78375 A2 2.09487 -0.00001 0.00000 -0.00353 -0.00327 2.09160 A3 2.10596 0.00000 0.00000 0.00980 0.00955 2.11551 A4 1.82338 0.00000 0.00000 0.00240 0.00355 1.82693 A5 1.47805 -0.00001 0.00000 -0.00722 -0.00792 1.47013 A6 1.99810 0.00000 0.00000 -0.00374 -0.00370 1.99439 A7 2.12988 -0.00001 0.00000 0.00772 0.00685 2.13673 A8 2.07112 0.00000 0.00000 -0.00359 -0.00308 2.06804 A9 2.05790 0.00001 0.00000 -0.00311 -0.00293 2.05498 A10 2.12995 -0.00001 0.00000 -0.00677 -0.00880 2.12114 A11 2.05789 0.00000 0.00000 0.00362 0.00425 2.06214 A12 2.07109 0.00000 0.00000 -0.00127 -0.00043 2.07066 A13 1.78503 0.00001 0.00000 -0.03112 -0.03147 1.75356 A14 2.09482 0.00000 0.00000 0.00965 0.01037 2.10518 A15 2.10608 0.00000 0.00000 -0.00039 -0.00005 2.10603 A16 1.82372 -0.00001 0.00000 0.02484 0.02529 1.84902 A17 1.47706 -0.00001 0.00000 0.00611 0.00406 1.48112 A18 1.99812 0.00000 0.00000 -0.00909 -0.00932 1.98880 A19 1.90441 0.00000 0.00000 -0.00913 -0.01434 1.89007 A20 1.58462 0.00001 0.00000 -0.05460 -0.05389 1.53074 A21 1.59332 -0.00001 0.00000 0.05665 0.05953 1.65284 A22 2.09408 -0.00001 0.00000 0.01113 0.01134 2.10541 A23 2.09523 0.00002 0.00000 -0.02169 -0.02176 2.07348 A24 2.01016 -0.00001 0.00000 0.01491 0.01567 2.02583 A25 1.90451 0.00000 0.00000 0.00820 0.00203 1.90654 A26 1.58397 0.00001 0.00000 0.03087 0.03269 1.61666 A27 1.59405 0.00000 0.00000 -0.04690 -0.04377 1.55028 A28 2.09423 0.00000 0.00000 0.00030 0.00072 2.09494 A29 2.09522 0.00000 0.00000 0.00330 0.00329 2.09851 A30 2.00992 0.00000 0.00000 -0.00059 -0.00046 2.00946 A31 1.48899 -0.00002 0.00000 -0.05496 -0.05697 1.43202 A32 1.38372 0.00001 0.00000 -0.00892 -0.01294 1.37077 D1 -1.01103 0.00001 0.00000 -0.00817 -0.00617 -1.01720 D2 1.89056 0.00001 0.00000 -0.00372 -0.00249 1.88807 D3 -3.01626 0.00000 0.00000 -0.00920 -0.00832 -3.02458 D4 -0.11467 0.00000 0.00000 -0.00475 -0.00464 -0.11931 D5 0.57835 0.00001 0.00000 -0.01465 -0.01397 0.56438 D6 -2.80324 0.00001 0.00000 -0.01019 -0.01029 -2.81353 D7 0.86543 0.00000 0.00000 -0.14223 -0.14264 0.72279 D8 2.99914 0.00000 0.00000 -0.12707 -0.12721 2.87194 D9 -1.27361 0.00000 0.00000 -0.12787 -0.12863 -1.40224 D10 3.06100 0.00000 0.00000 -0.14526 -0.14515 2.91584 D11 -1.08848 0.00000 0.00000 -0.13010 -0.12972 -1.21819 D12 0.92195 0.00000 0.00000 -0.13090 -0.13113 0.79082 D13 -1.23350 0.00000 0.00000 -0.15083 -0.15086 -1.38436 D14 0.90022 0.00000 0.00000 -0.13567 -0.13543 0.76479 D15 2.91064 0.00000 0.00000 -0.13647 -0.13684 2.77380 D16 -0.00013 0.00000 0.00000 0.04056 0.04117 0.04104 D17 2.90331 0.00000 0.00000 0.01908 0.01832 2.92163 D18 -2.90346 0.00000 0.00000 0.03621 0.03755 -2.86590 D19 -0.00002 0.00000 0.00000 0.01474 0.01470 0.01469 D20 1.01011 -0.00001 0.00000 0.02051 0.01796 1.02807 D21 3.01602 0.00000 0.00000 0.03378 0.03169 3.04771 D22 -0.57835 -0.00001 0.00000 0.03194 0.03190 -0.54644 D23 -1.89161 -0.00001 0.00000 0.04151 0.04031 -1.85129 D24 0.11431 -0.00001 0.00000 0.05478 0.05404 0.16835 D25 2.80313 -0.00001 0.00000 0.05294 0.05426 2.85738 D26 -0.86136 -0.00001 0.00000 -0.16204 -0.16130 -1.02266 D27 -2.99516 0.00000 0.00000 -0.14910 -0.14961 3.13841 D28 1.27736 0.00001 0.00000 -0.16377 -0.16316 1.11421 D29 -3.05720 -0.00001 0.00000 -0.16941 -0.16910 3.05688 D30 1.09219 0.00000 0.00000 -0.15648 -0.15742 0.93477 D31 -0.91848 0.00001 0.00000 -0.17115 -0.17096 -1.08944 D32 1.23750 -0.00001 0.00000 -0.16180 -0.16096 1.07654 D33 -0.89630 -0.00001 0.00000 -0.14886 -0.14928 -1.04558 D34 -2.90696 0.00000 0.00000 -0.16353 -0.16282 -3.06979 D35 2.13042 0.00000 0.00000 0.01821 0.01344 2.14386 D36 -1.44042 0.00000 0.00000 0.02091 0.01831 -1.42211 D37 -0.00222 0.00000 0.00000 0.16890 0.16869 0.16647 D38 -1.79091 0.00000 0.00000 0.12464 0.12583 -1.66509 D39 1.79959 0.00001 0.00000 0.11717 0.11686 1.91646 D40 1.78715 0.00001 0.00000 0.09985 0.09737 1.88453 D41 -0.00154 0.00001 0.00000 0.05559 0.05451 0.05297 D42 -2.69422 0.00001 0.00000 0.04812 0.04555 -2.64867 D43 -1.80305 0.00001 0.00000 0.11460 0.11466 -1.68839 D44 2.69144 0.00000 0.00000 0.07034 0.07180 2.76325 D45 -0.00124 0.00001 0.00000 0.06287 0.06284 0.06160 D46 -1.59828 0.00000 0.00000 0.08595 0.08734 -1.51095 D47 1.97106 0.00000 0.00000 0.08090 0.07969 2.05075 D48 -0.86096 0.00000 0.00000 -0.14171 -0.14094 -1.00190 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.282418 0.001800 NO RMS Displacement 0.079315 0.001200 NO Predicted change in Energy=-9.192610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.905269 -1.261306 0.013741 2 6 0 1.865800 -2.045053 1.154459 3 6 0 1.846000 -3.440611 1.103893 4 6 0 1.913291 -4.122146 -0.098317 5 6 0 3.881096 -3.358839 -0.892603 6 6 0 3.803272 -1.978194 -0.994301 7 1 0 2.029555 -0.184366 0.101112 8 1 0 1.426444 -1.581645 -0.904914 9 1 0 2.073807 -1.575418 2.114943 10 1 0 2.024950 -3.990856 2.026649 11 1 0 1.984454 -5.207060 -0.116682 12 1 0 1.498421 -3.698079 -0.991195 13 1 0 3.722408 -3.991771 -1.769683 14 1 0 4.472815 -3.791022 -0.094141 15 1 0 3.534422 -1.517042 -1.940393 16 1 0 4.374126 -1.346541 -0.318555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384578 0.000000 3 C 2.437481 1.396614 0.000000 4 C 2.863045 2.426112 1.383592 0.000000 5 C 3.020761 3.158784 2.852069 2.255168 0.000000 6 C 2.265501 2.894035 3.220558 2.995220 1.386571 7 H 1.087603 2.144414 3.412095 3.944541 3.806961 8 H 1.084351 2.156108 2.768951 2.709569 3.030493 9 H 2.131225 1.089197 2.133790 3.377885 3.936015 10 H 3.393607 2.138269 1.089161 2.131944 3.516640 11 H 3.948703 3.410010 2.151584 1.087401 2.759570 12 H 2.667075 2.733368 2.139275 1.071999 2.408723 13 H 3.733368 3.973326 3.475935 2.466448 1.093186 14 H 3.606022 3.376972 2.908304 2.580857 1.083723 15 H 2.556986 3.555447 3.977255 3.578809 2.147153 16 H 2.492577 2.991553 3.577696 3.715938 2.149873 6 7 8 9 10 6 C 0.000000 7 H 2.750240 0.000000 8 H 2.411339 1.824341 0.000000 9 H 3.580597 2.447958 3.088471 0.000000 10 H 4.042200 4.265804 3.841428 2.417545 0.000000 11 H 3.808397 5.027616 3.751842 4.263444 2.464682 12 H 2.875823 3.717717 2.119415 3.805897 3.077391 13 H 2.159224 4.567490 3.439184 4.862815 4.158546 14 H 2.131882 4.360690 3.849556 3.942612 3.244954 15 H 1.086293 2.865029 2.349460 4.310748 4.912808 16 H 1.086965 2.650242 3.014618 3.356451 4.243939 11 12 13 14 15 11 H 0.000000 12 H 1.810532 0.000000 13 H 2.688834 2.374536 0.000000 14 H 2.863147 3.108114 1.846850 0.000000 15 H 4.398245 3.131007 2.487723 3.075747 0.000000 16 H 4.544766 3.775164 3.086706 2.456744 1.834266 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419557 -1.455592 0.467294 2 6 0 -1.288514 -0.714566 -0.315554 3 6 0 -1.330847 0.680736 -0.272280 4 6 0 -0.466046 1.406441 0.527594 5 6 0 1.520690 0.729720 -0.297460 6 6 0 1.600790 -0.648095 -0.164084 7 1 0 -0.343952 -2.530880 0.322659 8 1 0 -0.124386 -1.116757 1.454149 9 1 0 -1.797811 -1.211931 -1.139930 10 1 0 -1.880848 1.202665 -1.054176 11 1 0 -0.452549 2.492933 0.485249 12 1 0 -0.109704 1.002607 1.454481 13 1 0 1.998497 1.388670 0.432294 14 1 0 1.355635 1.150193 -1.282556 15 1 0 2.099619 -1.082815 0.697438 16 1 0 1.556400 -1.286553 -1.042659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3501306 3.5054803 2.2903546 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 224.7921373676 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= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.000517 -0.000134 -0.012129 Ang= -1.39 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) = -234.542933353 A.U. after 13 cycles NFock= 13 Conv=0.82D-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 0.000828070 -0.000188570 0.000007000 2 6 -0.001471347 0.008200847 0.001052353 3 6 0.001018543 -0.006834875 0.000000092 4 6 0.003839047 -0.003567199 0.005586468 5 6 -0.002409736 -0.001971359 -0.004510985 6 6 0.000914242 0.002219084 0.001468205 7 1 0.000338554 -0.000275149 -0.000137003 8 1 -0.000985310 -0.000293510 0.001004939 9 1 -0.000787513 0.000592768 0.000012374 10 1 -0.001004881 -0.000123507 0.000026278 11 1 0.001389025 -0.000039452 0.001063561 12 1 -0.004371073 0.003230652 -0.006608277 13 1 0.002591665 0.003238504 0.003647280 14 1 -0.000106652 -0.002505696 -0.000598954 15 1 0.000371712 0.000119217 -0.000250180 16 1 -0.000154346 -0.001801755 -0.001763151 ------------------------------------------------------------------- Cartesian Forces: Max 0.008200847 RMS 0.002661172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007719047 RMS 0.001386106 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 17 21 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03444 0.00142 0.00425 0.00677 0.01099 Eigenvalues --- 0.01366 0.01671 0.01821 0.02156 0.02354 Eigenvalues --- 0.02588 0.02850 0.03119 0.03858 0.04341 Eigenvalues --- 0.04748 0.05311 0.05435 0.05548 0.05871 Eigenvalues --- 0.06093 0.07443 0.09299 0.10479 0.12533 Eigenvalues --- 0.12701 0.15254 0.16134 0.26305 0.31445 Eigenvalues --- 0.31927 0.32822 0.33233 0.34303 0.34996 Eigenvalues --- 0.35187 0.35427 0.36302 0.36347 0.54760 Eigenvalues --- 0.57050 0.617641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D44 D22 D5 1 0.58682 0.51380 0.18670 0.18627 -0.18358 D25 D6 D42 A17 A31 1 0.18113 -0.16210 -0.15748 -0.15361 0.15240 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02963 -0.07789 0.00032 -0.03444 2 R2 -0.50757 0.58682 0.00099 0.00142 3 R3 0.00291 0.00143 -0.00084 0.00425 4 R4 0.00328 -0.00140 0.00063 0.00677 5 R5 -0.03372 0.07214 -0.00070 0.01099 6 R6 0.00013 0.00017 0.00029 0.01366 7 R7 0.01516 -0.06463 -0.00085 0.01671 8 R8 0.00013 -0.00051 0.00026 0.01821 9 R9 -0.28337 0.51380 -0.00046 0.02156 10 R10 0.00294 0.00024 -0.00102 0.02354 11 R11 -0.00938 0.01449 0.00080 0.02588 12 R12 0.05575 -0.09297 0.00069 0.02850 13 R13 -0.01950 -0.01655 0.00042 0.03119 14 R14 0.00144 -0.00387 -0.00151 0.03858 15 R15 0.00106 0.00051 0.00160 0.04341 16 R16 0.00096 -0.00786 0.00105 0.04748 17 R17 -0.10608 0.05231 -0.00054 0.05311 18 A1 0.02497 -0.02709 0.00091 0.05435 19 A2 0.04372 0.01982 -0.00064 0.05548 20 A3 -0.01156 0.03308 -0.00001 0.05871 21 A4 -0.02541 -0.00431 0.00185 0.06093 22 A5 0.07839 -0.12812 -0.00032 0.07443 23 A6 -0.06968 0.01401 0.00050 0.09299 24 A7 0.06220 0.01849 0.00118 0.10479 25 A8 -0.03735 0.00136 0.00014 0.12533 26 A9 -0.02420 -0.01510 0.00036 0.12701 27 A10 0.04683 0.04061 -0.00074 0.15254 28 A11 -0.02213 -0.02124 -0.00311 0.16134 29 A12 -0.02016 -0.01742 0.01064 0.26305 30 A13 -0.01489 -0.00141 -0.00021 0.31445 31 A14 -0.07178 0.01252 -0.00508 0.31927 32 A15 -0.05074 0.03813 0.00081 0.32822 33 A16 0.04604 0.00809 -0.00151 0.33233 34 A17 0.08812 -0.15361 0.00199 0.34303 35 A18 0.07723 0.01025 -0.00036 0.34996 36 A19 0.03406 -0.02402 0.00014 0.35187 37 A20 0.02685 -0.05722 0.00186 0.35427 38 A21 0.03734 -0.06928 0.00022 0.36302 39 A22 -0.02368 0.03135 -0.00052 0.36347 40 A23 -0.00394 0.02738 0.00100 0.54760 41 A24 -0.01430 0.00307 -0.00038 0.57050 42 A25 0.07377 -0.01108 0.00252 0.61764 43 A26 0.02239 -0.09479 0.000001000.00000 44 A27 0.00027 -0.06641 0.000001000.00000 45 A28 -0.04090 0.05234 0.000001000.00000 46 A29 0.00993 0.01773 0.000001000.00000 47 A30 -0.01094 0.00016 0.000001000.00000 48 A31 -0.05837 0.15240 0.000001000.00000 49 A32 0.00456 0.06667 0.000001000.00000 50 D1 0.10939 -0.02197 0.000001000.00000 51 D2 0.10882 -0.00050 0.000001000.00000 52 D3 0.10093 -0.00670 0.000001000.00000 53 D4 0.10035 0.01478 0.000001000.00000 54 D5 0.21531 -0.18358 0.000001000.00000 55 D6 0.21473 -0.16210 0.000001000.00000 56 D7 -0.09845 -0.02022 0.000001000.00000 57 D8 -0.11243 -0.00831 0.000001000.00000 58 D9 -0.12340 -0.01077 0.000001000.00000 59 D10 -0.04871 -0.01273 0.000001000.00000 60 D11 -0.06269 -0.00082 0.000001000.00000 61 D12 -0.07365 -0.00328 0.000001000.00000 62 D13 -0.10191 -0.02923 0.000001000.00000 63 D14 -0.11589 -0.01732 0.000001000.00000 64 D15 -0.12686 -0.01978 0.000001000.00000 65 D16 -0.02910 0.02437 0.000001000.00000 66 D17 -0.01259 0.02997 0.000001000.00000 67 D18 -0.02672 0.00098 0.000001000.00000 68 D19 -0.01022 0.00658 0.000001000.00000 69 D20 -0.10972 0.01169 0.000001000.00000 70 D21 -0.09795 0.02698 0.000001000.00000 71 D22 -0.19515 0.18627 0.000001000.00000 72 D23 -0.12608 0.00655 0.000001000.00000 73 D24 -0.11431 0.02185 0.000001000.00000 74 D25 -0.21151 0.18113 0.000001000.00000 75 D26 0.10230 0.01430 0.000001000.00000 76 D27 0.11244 0.00547 0.000001000.00000 77 D28 0.12503 0.00619 0.000001000.00000 78 D29 0.17042 -0.00270 0.000001000.00000 79 D30 0.18055 -0.01153 0.000001000.00000 80 D31 0.19314 -0.01081 0.000001000.00000 81 D32 0.06488 0.02826 0.000001000.00000 82 D33 0.07501 0.01943 0.000001000.00000 83 D34 0.08760 0.02015 0.000001000.00000 84 D35 0.02532 -0.11542 0.000001000.00000 85 D36 -0.09970 0.03389 0.000001000.00000 86 D37 0.01197 -0.00259 0.000001000.00000 87 D38 -0.04628 0.09799 0.000001000.00000 88 D39 0.06523 -0.08441 0.000001000.00000 89 D40 0.05723 -0.07566 0.000001000.00000 90 D41 -0.00102 0.02491 0.000001000.00000 91 D42 0.11049 -0.15748 0.000001000.00000 92 D43 -0.05544 0.08612 0.000001000.00000 93 D44 -0.11368 0.18670 0.000001000.00000 94 D45 -0.00217 0.00430 0.000001000.00000 95 D46 -0.06001 0.03939 0.000001000.00000 96 D47 0.04718 -0.12369 0.000001000.00000 97 D48 0.10963 -0.07310 0.000001000.00000 RFO step: Lambda0=3.062313348D-06 Lambda=-1.53423760D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04339196 RMS(Int)= 0.00118313 Iteration 2 RMS(Cart)= 0.00131035 RMS(Int)= 0.00040851 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00040851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61647 -0.00032 0.00000 -0.00377 -0.00358 2.61290 R2 4.28118 0.00168 0.00000 0.03855 0.03875 4.31993 R3 2.05527 -0.00024 0.00000 -0.00068 -0.00068 2.05459 R4 2.04913 -0.00033 0.00000 -0.00066 -0.00066 2.04847 R5 2.63922 0.00748 0.00000 0.02327 0.02352 2.66274 R6 2.05828 0.00012 0.00000 -0.00015 -0.00015 2.05813 R7 2.61461 0.00084 0.00000 0.00012 0.00019 2.61480 R8 2.05822 -0.00008 0.00000 -0.00038 -0.00038 2.05783 R9 4.26165 0.00007 0.00000 -0.01253 -0.01327 4.24838 R10 2.05489 0.00011 0.00000 -0.00006 -0.00006 2.05483 R11 2.02578 0.00772 0.00000 0.02673 0.02667 2.05245 R12 2.62024 0.00103 0.00000 -0.00010 -0.00034 2.61989 R13 2.06582 -0.00490 0.00000 -0.01612 -0.01591 2.04991 R14 2.04794 0.00050 0.00000 0.00177 0.00177 2.04971 R15 2.05280 0.00018 0.00000 0.00006 0.00006 2.05286 R16 2.05407 -0.00223 0.00000 -0.00577 -0.00577 2.04830 R17 4.48722 0.00044 0.00000 -0.01259 -0.01230 4.47493 A1 1.78375 0.00131 0.00000 0.00222 0.00211 1.78586 A2 2.09160 -0.00057 0.00000 -0.00065 -0.00048 2.09112 A3 2.11551 -0.00009 0.00000 -0.00718 -0.00736 2.10815 A4 1.82693 -0.00009 0.00000 -0.00056 -0.00036 1.82657 A5 1.47013 -0.00044 0.00000 0.00100 0.00087 1.47100 A6 1.99439 0.00032 0.00000 0.00660 0.00660 2.00100 A7 2.13673 -0.00105 0.00000 -0.00424 -0.00469 2.13203 A8 2.06804 0.00009 0.00000 0.00246 0.00270 2.07074 A9 2.05498 0.00083 0.00000 0.00146 0.00164 2.05661 A10 2.12114 -0.00076 0.00000 0.00424 0.00359 2.12473 A11 2.06214 0.00033 0.00000 -0.00348 -0.00328 2.05887 A12 2.07066 0.00043 0.00000 0.00273 0.00299 2.07365 A13 1.75356 0.00141 0.00000 0.03058 0.03049 1.78405 A14 2.10518 -0.00021 0.00000 -0.00607 -0.00573 2.09945 A15 2.10603 -0.00037 0.00000 -0.00717 -0.00718 2.09884 A16 1.84902 -0.00066 0.00000 -0.02751 -0.02736 1.82166 A17 1.48112 -0.00080 0.00000 -0.00116 -0.00153 1.47959 A18 1.98880 0.00055 0.00000 0.01186 0.01175 2.00056 A19 1.89007 0.00037 0.00000 0.01410 0.01246 1.90254 A20 1.53074 0.00096 0.00000 0.03088 0.03134 1.56207 A21 1.65284 -0.00112 0.00000 -0.03547 -0.03467 1.61817 A22 2.10541 -0.00053 0.00000 -0.00582 -0.00598 2.09943 A23 2.07348 0.00120 0.00000 0.01909 0.01918 2.09265 A24 2.02583 -0.00085 0.00000 -0.01908 -0.01885 2.00698 A25 1.90654 0.00021 0.00000 -0.00018 -0.00183 1.90471 A26 1.61666 0.00033 0.00000 -0.02242 -0.02201 1.59464 A27 1.55028 0.00024 0.00000 0.01946 0.02034 1.57062 A28 2.09494 -0.00051 0.00000 -0.00218 -0.00200 2.09295 A29 2.09851 0.00009 0.00000 -0.00108 -0.00119 2.09732 A30 2.00946 0.00012 0.00000 0.00508 0.00514 2.01460 A31 1.43202 -0.00147 0.00000 0.02268 0.02209 1.45411 A32 1.37077 0.00111 0.00000 0.00584 0.00507 1.37584 D1 -1.01720 0.00125 0.00000 0.01620 0.01660 -1.00060 D2 1.88807 0.00075 0.00000 0.01484 0.01509 1.90316 D3 -3.02458 0.00069 0.00000 0.01560 0.01574 -3.00884 D4 -0.11931 0.00019 0.00000 0.01424 0.01423 -0.10508 D5 0.56438 0.00150 0.00000 0.01714 0.01726 0.58164 D6 -2.81353 0.00100 0.00000 0.01578 0.01575 -2.79779 D7 0.72279 0.00062 0.00000 0.07019 0.06988 0.79267 D8 2.87194 0.00026 0.00000 0.05774 0.05761 2.92954 D9 -1.40224 0.00039 0.00000 0.06364 0.06333 -1.33891 D10 2.91584 0.00056 0.00000 0.07026 0.07018 2.98602 D11 -1.21819 0.00020 0.00000 0.05781 0.05791 -1.16029 D12 0.79082 0.00033 0.00000 0.06372 0.06363 0.85444 D13 -1.38436 0.00078 0.00000 0.07732 0.07722 -1.30714 D14 0.76479 0.00042 0.00000 0.06487 0.06494 0.82973 D15 2.77380 0.00055 0.00000 0.07078 0.07066 2.84446 D16 0.04104 -0.00037 0.00000 -0.02122 -0.02107 0.01997 D17 2.92163 -0.00029 0.00000 -0.00557 -0.00577 2.91586 D18 -2.86590 0.00022 0.00000 -0.02001 -0.01971 -2.88562 D19 0.01469 0.00030 0.00000 -0.00436 -0.00442 0.01027 D20 1.02807 -0.00061 0.00000 -0.00762 -0.00829 1.01977 D21 3.04771 -0.00050 0.00000 -0.02248 -0.02299 3.02472 D22 -0.54644 -0.00044 0.00000 -0.02307 -0.02301 -0.56945 D23 -1.85129 -0.00067 0.00000 -0.02245 -0.02281 -1.87410 D24 0.16835 -0.00056 0.00000 -0.03730 -0.03751 0.13084 D25 2.85738 -0.00050 0.00000 -0.03790 -0.03753 2.81986 D26 -1.02266 0.00039 0.00000 0.08579 0.08604 -0.93662 D27 3.13841 0.00055 0.00000 0.07856 0.07822 -3.06656 D28 1.11421 0.00132 0.00000 0.09532 0.09536 1.20957 D29 3.05688 0.00023 0.00000 0.08973 0.09002 -3.13629 D30 0.93477 0.00039 0.00000 0.08250 0.08220 1.01696 D31 -1.08944 0.00116 0.00000 0.09926 0.09934 -0.99010 D32 1.07654 -0.00011 0.00000 0.07843 0.07878 1.15532 D33 -1.04558 0.00005 0.00000 0.07120 0.07096 -0.97462 D34 -3.06979 0.00083 0.00000 0.08796 0.08810 -2.98168 D35 2.14386 0.00018 0.00000 0.01370 0.01241 2.15627 D36 -1.42211 0.00007 0.00000 0.00914 0.00846 -1.41366 D37 0.16647 -0.00037 0.00000 -0.08770 -0.08787 0.07859 D38 -1.66509 -0.00066 0.00000 -0.05810 -0.05789 -1.72298 D39 1.91646 0.00011 0.00000 -0.06407 -0.06426 1.85220 D40 1.88453 0.00084 0.00000 -0.04284 -0.04345 1.84108 D41 0.05297 0.00055 0.00000 -0.01324 -0.01347 0.03951 D42 -2.64867 0.00132 0.00000 -0.01921 -0.01983 -2.66850 D43 -1.68839 0.00018 0.00000 -0.06251 -0.06255 -1.75094 D44 2.76325 -0.00011 0.00000 -0.03291 -0.03257 2.73067 D45 0.06160 0.00065 0.00000 -0.03888 -0.03893 0.02267 D46 -1.51095 0.00053 0.00000 -0.04605 -0.04564 -1.55658 D47 2.05075 0.00069 0.00000 -0.03582 -0.03627 2.01448 D48 -1.00190 0.00025 0.00000 0.06977 0.06982 -0.93209 Item Value Threshold Converged? Maximum Force 0.007719 0.000450 NO RMS Force 0.001386 0.000300 NO Maximum Displacement 0.158383 0.001800 NO RMS Displacement 0.043349 0.001200 NO Predicted change in Energy=-8.852066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893272 -1.257260 0.005746 2 6 0 1.840931 -2.024316 1.154964 3 6 0 1.849783 -3.432853 1.117532 4 6 0 1.935084 -4.128762 -0.075380 5 6 0 3.867347 -3.365459 -0.934389 6 6 0 3.827132 -1.980270 -0.975716 7 1 0 2.009256 -0.178811 0.080508 8 1 0 1.427570 -1.599369 -0.911391 9 1 0 2.017087 -1.539976 2.114422 10 1 0 2.022385 -3.967388 2.050438 11 1 0 2.049453 -5.210098 -0.072536 12 1 0 1.488479 -3.723315 -0.978593 13 1 0 3.685780 -3.945126 -1.833129 14 1 0 4.461436 -3.866803 -0.177954 15 1 0 3.576768 -1.472938 -1.903099 16 1 0 4.404370 -1.397206 -0.267411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382685 0.000000 3 C 2.443597 1.409062 0.000000 4 C 2.872952 2.439529 1.383692 0.000000 5 C 3.037323 3.204750 2.878452 2.248148 0.000000 6 C 2.286007 2.913200 3.225151 3.001078 1.386388 7 H 1.087241 2.142120 3.419011 3.953721 3.825865 8 H 1.084001 2.149715 2.767030 2.711884 3.011995 9 H 2.131144 1.089117 2.145872 3.391721 4.006383 10 H 3.397385 2.147167 1.088959 2.133721 3.560252 11 H 3.956697 3.420445 2.148191 1.087371 2.729510 12 H 2.685928 2.750070 2.146776 1.086111 2.406041 13 H 3.717414 4.002708 3.512791 2.487637 1.084764 14 H 3.665915 3.469651 2.947428 2.541967 1.084658 15 H 2.554284 3.559339 3.993489 3.617884 2.145803 16 H 2.529785 2.997938 3.547935 3.687227 2.146456 6 7 8 9 10 6 C 0.000000 7 H 2.768671 0.000000 8 H 2.430457 1.827624 0.000000 9 H 3.608196 2.447374 3.083278 0.000000 10 H 4.045165 4.270141 3.838457 2.428260 0.000000 11 H 3.795743 5.033774 3.758693 4.272426 2.460097 12 H 2.916764 3.735828 2.125881 3.822713 3.085394 13 H 2.148440 4.545092 3.384034 4.914513 4.224863 14 H 2.144242 4.436358 3.857918 4.079700 3.305271 15 H 1.086327 2.840168 2.370342 4.310171 4.926341 16 H 1.083911 2.709632 3.052363 3.375297 4.201441 11 12 13 14 15 11 H 0.000000 12 H 1.829249 0.000000 13 H 2.716138 2.368030 0.000000 14 H 2.762828 3.082222 1.829585 0.000000 15 H 4.432834 3.206222 2.475579 3.080480 0.000000 16 H 4.485727 3.797234 3.075669 2.471876 1.834703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499971 -1.435602 0.473569 2 6 0 -1.343687 -0.659857 -0.299853 3 6 0 -1.298608 0.748304 -0.277364 4 6 0 -0.387876 1.434979 0.505993 5 6 0 1.578277 0.655686 -0.256314 6 6 0 1.566999 -0.729550 -0.200933 7 1 0 -0.480410 -2.514040 0.336887 8 1 0 -0.176725 -1.097916 1.451597 9 1 0 -1.902646 -1.138003 -1.103045 10 1 0 -1.832363 1.288815 -1.057611 11 1 0 -0.299642 2.515719 0.424803 12 1 0 -0.067543 1.025145 1.459439 13 1 0 2.091270 1.229629 0.507978 14 1 0 1.466848 1.159594 -1.210328 15 1 0 2.042158 -1.242429 0.630503 16 1 0 1.468243 -1.310277 -1.110805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3423326 3.4690304 2.2612750 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 224.1209312984 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: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999641 -0.001599 -0.000498 0.026748 Ang= -3.07 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) = -234.543752064 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 0.000185388 -0.000097775 0.000299939 2 6 -0.000119996 -0.001702998 0.000106192 3 6 0.000222751 0.001611951 0.000055799 4 6 -0.000586431 0.001249661 -0.001024426 5 6 -0.000112871 0.000226326 0.000744150 6 6 -0.000127690 -0.000257758 0.000347568 7 1 -0.000072069 0.000040418 -0.000400768 8 1 0.000044013 -0.000029534 0.000000583 9 1 -0.000135320 0.000021579 0.000029752 10 1 -0.000136366 -0.000057556 -0.000005968 11 1 -0.000050644 0.000095722 0.000148672 12 1 -0.000041771 -0.001406482 0.001224377 13 1 0.000209840 -0.000011898 -0.001174770 14 1 0.000090103 0.000093251 -0.000182418 15 1 0.000441666 0.000214966 0.000056903 16 1 0.000189399 0.000010126 -0.000225586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702998 RMS 0.000559345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001591228 RMS 0.000273568 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 17 18 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03430 0.00085 0.00605 0.00831 0.01207 Eigenvalues --- 0.01385 0.01673 0.01803 0.02142 0.02343 Eigenvalues --- 0.02585 0.02866 0.03093 0.03912 0.04360 Eigenvalues --- 0.04762 0.05295 0.05411 0.05546 0.05851 Eigenvalues --- 0.06102 0.07465 0.09301 0.10507 0.12570 Eigenvalues --- 0.12709 0.15209 0.16120 0.26708 0.31472 Eigenvalues --- 0.32021 0.32823 0.33240 0.34411 0.34996 Eigenvalues --- 0.35187 0.35464 0.36303 0.36347 0.54768 Eigenvalues --- 0.57064 0.618241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D22 D44 1 0.58414 0.52433 -0.18537 0.18346 0.18169 D25 D6 A31 D42 A17 1 0.17446 -0.16313 0.15863 -0.15444 -0.15013 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02901 -0.07495 -0.00012 -0.03430 2 R2 -0.50679 0.58414 -0.00067 0.00085 3 R3 0.00299 0.00154 -0.00003 0.00605 4 R4 0.00337 -0.00116 0.00039 0.00831 5 R5 -0.03420 0.05818 0.00052 0.01207 6 R6 0.00014 0.00047 0.00016 0.01385 7 R7 0.01787 -0.06647 -0.00004 0.01673 8 R8 0.00016 -0.00031 0.00025 0.01803 9 R9 -0.28774 0.52433 -0.00012 0.02142 10 R10 0.00297 -0.00004 0.00000 0.02343 11 R11 -0.00988 -0.00150 0.00006 0.02585 12 R12 0.05582 -0.09307 -0.00021 0.02866 13 R13 -0.01528 -0.00858 -0.00019 0.03093 14 R14 0.00134 -0.00467 -0.00024 0.03912 15 R15 0.00109 0.00018 -0.00002 0.04360 16 R16 0.00145 -0.00554 -0.00018 0.04762 17 R17 -0.10448 0.06296 -0.00034 0.05295 18 A1 0.02662 -0.02896 -0.00014 0.05411 19 A2 0.04425 0.02131 -0.00020 0.05546 20 A3 -0.01296 0.03601 -0.00032 0.05851 21 A4 -0.02579 -0.00261 -0.00008 0.06102 22 A5 0.07833 -0.13047 0.00020 0.07465 23 A6 -0.06966 0.01101 0.00003 0.09301 24 A7 0.05916 0.02567 0.00007 0.10507 25 A8 -0.03615 -0.00261 -0.00021 0.12570 26 A9 -0.02244 -0.01801 -0.00014 0.12709 27 A10 0.04789 0.04251 -0.00037 0.15209 28 A11 -0.02281 -0.02083 -0.00001 0.16120 29 A12 -0.02126 -0.01908 -0.00176 0.26708 30 A13 -0.01622 -0.00782 0.00000 0.31472 31 A14 -0.07262 0.01264 0.00083 0.32021 32 A15 -0.04880 0.04435 0.00010 0.32823 33 A16 0.04860 0.01620 0.00015 0.33240 34 A17 0.08726 -0.15013 -0.00101 0.34411 35 A18 0.07645 0.00217 0.00017 0.34996 36 A19 0.03304 -0.02241 0.00001 0.35187 37 A20 0.02752 -0.05621 -0.00068 0.35464 38 A21 0.03815 -0.06482 -0.00009 0.36303 39 A22 -0.02643 0.03327 0.00002 0.36347 40 A23 -0.00418 0.01921 0.00008 0.54768 41 A24 -0.01263 0.00866 0.00006 0.57064 42 A25 0.07385 -0.01137 -0.00047 0.61824 43 A26 0.02113 -0.09180 0.000001000.00000 44 A27 0.00242 -0.06678 0.000001000.00000 45 A28 -0.03777 0.05310 0.000001000.00000 46 A29 0.00706 0.01776 0.000001000.00000 47 A30 -0.01130 -0.00236 0.000001000.00000 48 A31 -0.06037 0.15863 0.000001000.00000 49 A32 0.00186 0.06410 0.000001000.00000 50 D1 0.10993 -0.02146 0.000001000.00000 51 D2 0.10924 0.00079 0.000001000.00000 52 D3 0.10034 -0.00774 0.000001000.00000 53 D4 0.09965 0.01451 0.000001000.00000 54 D5 0.21581 -0.18537 0.000001000.00000 55 D6 0.21513 -0.16313 0.000001000.00000 56 D7 -0.10667 -0.01801 0.000001000.00000 57 D8 -0.12036 -0.00223 0.000001000.00000 58 D9 -0.13137 -0.00738 0.000001000.00000 59 D10 -0.05571 -0.00899 0.000001000.00000 60 D11 -0.06940 0.00679 0.000001000.00000 61 D12 -0.08040 0.00164 0.000001000.00000 62 D13 -0.10895 -0.02916 0.000001000.00000 63 D14 -0.12264 -0.01338 0.000001000.00000 64 D15 -0.13365 -0.01852 0.000001000.00000 65 D16 -0.02821 0.02079 0.000001000.00000 66 D17 -0.01377 0.02987 0.000001000.00000 67 D18 -0.02563 -0.00322 0.000001000.00000 68 D19 -0.01119 0.00586 0.000001000.00000 69 D20 -0.11324 0.01183 0.000001000.00000 70 D21 -0.10082 0.03295 0.000001000.00000 71 D22 -0.19556 0.18346 0.000001000.00000 72 D23 -0.12769 0.00282 0.000001000.00000 73 D24 -0.11528 0.02394 0.000001000.00000 74 D25 -0.21002 0.17446 0.000001000.00000 75 D26 0.09445 0.02124 0.000001000.00000 76 D27 0.10512 0.01252 0.000001000.00000 77 D28 0.11596 0.00737 0.000001000.00000 78 D29 0.16197 0.00334 0.000001000.00000 79 D30 0.17264 -0.00538 0.000001000.00000 80 D31 0.18348 -0.01053 0.000001000.00000 81 D32 0.06141 0.03687 0.000001000.00000 82 D33 0.07208 0.02815 0.000001000.00000 83 D34 0.08292 0.02300 0.000001000.00000 84 D35 0.01987 -0.11796 0.000001000.00000 85 D36 -0.10447 0.02630 0.000001000.00000 86 D37 0.01287 -0.00231 0.000001000.00000 87 D38 -0.04474 0.09436 0.000001000.00000 88 D39 0.06834 -0.08493 0.000001000.00000 89 D40 0.05679 -0.07182 0.000001000.00000 90 D41 -0.00081 0.02485 0.000001000.00000 91 D42 0.11226 -0.15444 0.000001000.00000 92 D43 -0.05576 0.08502 0.000001000.00000 93 D44 -0.11336 0.18169 0.000001000.00000 94 D45 -0.00029 0.00240 0.000001000.00000 95 D46 -0.05975 0.02896 0.000001000.00000 96 D47 0.04525 -0.12278 0.000001000.00000 97 D48 0.10553 -0.06030 0.000001000.00000 RFO step: Lambda0=3.942281113D-07 Lambda=-4.29738722D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05457450 RMS(Int)= 0.00211295 Iteration 2 RMS(Cart)= 0.00222940 RMS(Int)= 0.00075774 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00075774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61290 0.00017 0.00000 0.00055 0.00093 2.61383 R2 4.31993 0.00004 0.00000 0.01879 0.01903 4.33895 R3 2.05459 0.00000 0.00000 -0.00007 -0.00007 2.05452 R4 2.04847 -0.00001 0.00000 -0.00013 -0.00013 2.04833 R5 2.66274 -0.00159 0.00000 -0.01370 -0.01324 2.64950 R6 2.05813 0.00001 0.00000 0.00027 0.00027 2.05841 R7 2.61480 0.00002 0.00000 -0.00034 -0.00024 2.61456 R8 2.05783 0.00000 0.00000 0.00025 0.00025 2.05809 R9 4.24838 0.00026 0.00000 0.00690 0.00535 4.25373 R10 2.05483 -0.00010 0.00000 -0.00015 -0.00015 2.05468 R11 2.05245 -0.00137 0.00000 -0.01436 -0.01433 2.03812 R12 2.61989 -0.00023 0.00000 -0.00040 -0.00087 2.61902 R13 2.04991 0.00075 0.00000 0.00823 0.00832 2.05822 R14 2.04971 -0.00012 0.00000 -0.00121 -0.00121 2.04850 R15 2.05286 -0.00005 0.00000 -0.00069 -0.00069 2.05217 R16 2.04830 -0.00004 0.00000 0.00162 0.00162 2.04991 R17 4.47493 0.00043 0.00000 -0.00568 -0.00477 4.47016 A1 1.78586 0.00025 0.00000 -0.01375 -0.01401 1.77185 A2 2.09112 0.00014 0.00000 0.01088 0.01112 2.10224 A3 2.10815 -0.00003 0.00000 -0.00125 -0.00156 2.10659 A4 1.82657 -0.00019 0.00000 0.00335 0.00386 1.83043 A5 1.47100 -0.00011 0.00000 -0.00208 -0.00239 1.46861 A6 2.00100 -0.00011 0.00000 -0.00476 -0.00475 1.99625 A7 2.13203 -0.00003 0.00000 -0.00048 -0.00118 2.13085 A8 2.07074 0.00000 0.00000 -0.00088 -0.00052 2.07022 A9 2.05661 0.00003 0.00000 0.00382 0.00404 2.06066 A10 2.12473 0.00011 0.00000 0.00577 0.00471 2.12945 A11 2.05887 -0.00003 0.00000 0.00113 0.00150 2.06036 A12 2.07365 -0.00006 0.00000 -0.00296 -0.00256 2.07109 A13 1.78405 0.00002 0.00000 0.01097 0.01108 1.79513 A14 2.09945 -0.00008 0.00000 -0.00852 -0.00830 2.09115 A15 2.09884 0.00016 0.00000 0.01235 0.01243 2.11128 A16 1.82166 0.00001 0.00000 0.00101 0.00089 1.82255 A17 1.47959 0.00023 0.00000 0.01121 0.01000 1.48959 A18 2.00056 -0.00019 0.00000 -0.01338 -0.01347 1.98709 A19 1.90254 0.00001 0.00000 0.01538 0.01311 1.91564 A20 1.56207 0.00002 0.00000 0.02998 0.02989 1.59197 A21 1.61817 0.00015 0.00000 -0.02537 -0.02406 1.59411 A22 2.09943 -0.00003 0.00000 -0.01089 -0.01053 2.08891 A23 2.09265 -0.00017 0.00000 -0.00626 -0.00630 2.08635 A24 2.00698 0.00013 0.00000 0.00915 0.00916 2.01614 A25 1.90471 -0.00030 0.00000 -0.01110 -0.01422 1.89049 A26 1.59464 0.00017 0.00000 -0.01649 -0.01541 1.57923 A27 1.57062 0.00028 0.00000 0.02945 0.03102 1.60164 A28 2.09295 0.00007 0.00000 0.00746 0.00772 2.10067 A29 2.09732 0.00002 0.00000 -0.00248 -0.00241 2.09491 A30 2.01460 -0.00016 0.00000 -0.00587 -0.00590 2.00870 A31 1.45411 0.00033 0.00000 0.03868 0.03785 1.49195 A32 1.37584 -0.00021 0.00000 0.01276 0.01039 1.38623 D1 -1.00060 -0.00002 0.00000 -0.01008 -0.00927 -1.00987 D2 1.90316 -0.00001 0.00000 0.00255 0.00307 1.90622 D3 -3.00884 -0.00002 0.00000 -0.00973 -0.00939 -3.01823 D4 -0.10508 -0.00002 0.00000 0.00290 0.00295 -0.10214 D5 0.58164 -0.00001 0.00000 -0.02105 -0.02079 0.56085 D6 -2.79779 0.00000 0.00000 -0.00842 -0.00845 -2.80624 D7 0.79267 -0.00001 0.00000 0.10300 0.10247 0.89514 D8 2.92954 0.00007 0.00000 0.10132 0.10115 3.03069 D9 -1.33891 -0.00008 0.00000 0.09604 0.09565 -1.24326 D10 2.98602 0.00018 0.00000 0.11024 0.11007 3.09609 D11 -1.16029 0.00025 0.00000 0.10856 0.10874 -1.05154 D12 0.85444 0.00010 0.00000 0.10328 0.10324 0.95768 D13 -1.30714 0.00004 0.00000 0.10485 0.10459 -1.20255 D14 0.82973 0.00011 0.00000 0.10316 0.10327 0.93300 D15 2.84446 -0.00004 0.00000 0.09788 0.09777 2.94223 D16 0.01997 -0.00021 0.00000 -0.02303 -0.02270 -0.00272 D17 2.91586 -0.00009 0.00000 -0.00516 -0.00538 2.91048 D18 -2.88562 -0.00021 0.00000 -0.03495 -0.03438 -2.92000 D19 0.01027 -0.00009 0.00000 -0.01709 -0.01707 -0.00680 D20 1.01977 0.00009 0.00000 -0.00272 -0.00370 1.01608 D21 3.02472 0.00008 0.00000 0.00237 0.00138 3.02610 D22 -0.56945 -0.00023 0.00000 -0.02519 -0.02517 -0.59462 D23 -1.87410 -0.00004 0.00000 -0.02131 -0.02167 -1.89577 D24 0.13084 -0.00005 0.00000 -0.01621 -0.01659 0.11425 D25 2.81986 -0.00035 0.00000 -0.04377 -0.04315 2.77671 D26 -0.93662 0.00008 0.00000 0.10272 0.10316 -0.83346 D27 -3.06656 0.00010 0.00000 0.09928 0.09904 -2.96751 D28 1.20957 -0.00004 0.00000 0.08898 0.08918 1.29875 D29 -3.13629 0.00015 0.00000 0.10666 0.10684 -3.02945 D30 1.01696 0.00017 0.00000 0.10322 0.10272 1.11968 D31 -0.99010 0.00004 0.00000 0.09292 0.09286 -0.89724 D32 1.15532 0.00029 0.00000 0.11777 0.11831 1.27363 D33 -0.97462 0.00031 0.00000 0.11433 0.11419 -0.86043 D34 -2.98168 0.00018 0.00000 0.10403 0.10433 -2.87735 D35 2.15627 0.00017 0.00000 -0.01219 -0.01475 2.14152 D36 -1.41366 -0.00010 0.00000 -0.03755 -0.03906 -1.45272 D37 0.07859 -0.00005 0.00000 -0.11507 -0.11491 -0.03631 D38 -1.72298 -0.00010 0.00000 -0.09058 -0.08978 -1.81276 D39 1.85220 0.00011 0.00000 -0.08681 -0.08680 1.76541 D40 1.84108 -0.00004 0.00000 -0.07255 -0.07384 1.76724 D41 0.03951 -0.00009 0.00000 -0.04806 -0.04872 -0.00921 D42 -2.66850 0.00012 0.00000 -0.04429 -0.04573 -2.71423 D43 -1.75094 -0.00016 0.00000 -0.09046 -0.09033 -1.84127 D44 2.73067 -0.00021 0.00000 -0.06597 -0.06520 2.66547 D45 0.02267 -0.00001 0.00000 -0.06220 -0.06222 -0.03955 D46 -1.55658 -0.00040 0.00000 -0.06985 -0.06906 -1.62564 D47 2.01448 -0.00021 0.00000 -0.04929 -0.04966 1.96482 D48 -0.93209 0.00030 0.00000 0.10834 0.10852 -0.82357 Item Value Threshold Converged? Maximum Force 0.001591 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.174415 0.001800 NO RMS Displacement 0.054470 0.001200 NO Predicted change in Energy=-2.690808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878769 -1.265137 -0.014932 2 6 0 1.831069 -2.014709 1.146553 3 6 0 1.864814 -3.416266 1.130416 4 6 0 1.944736 -4.134365 -0.049499 5 6 0 3.844911 -3.362933 -0.977466 6 6 0 3.856013 -1.977569 -0.939546 7 1 0 1.966349 -0.182451 0.031249 8 1 0 1.442499 -1.639896 -0.933697 9 1 0 1.979857 -1.509422 2.099988 10 1 0 2.044697 -3.935083 2.070945 11 1 0 2.077252 -5.213086 -0.017900 12 1 0 1.465523 -3.779976 -0.948378 13 1 0 3.623410 -3.875174 -1.912788 14 1 0 4.447103 -3.921777 -0.270250 15 1 0 3.653746 -1.402259 -1.838112 16 1 0 4.435382 -1.459846 -0.182570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383178 0.000000 3 C 2.437083 1.402057 0.000000 4 C 2.870194 2.436473 1.383565 0.000000 5 C 3.031985 3.222534 2.892541 2.250977 0.000000 6 C 2.296075 2.907505 3.212392 3.016112 1.385928 7 H 1.087204 2.149273 3.417022 3.952798 3.829095 8 H 1.083930 2.149166 2.755795 2.693775 2.956747 9 H 2.131380 1.089261 2.142279 3.392912 4.047796 10 H 3.392201 2.141956 1.089093 2.132132 3.586214 11 H 3.952936 3.412649 2.142970 1.087290 2.732847 12 H 2.714131 2.763789 2.147814 1.078527 2.415835 13 H 3.668504 4.004171 3.544622 2.521304 1.089165 14 H 3.703952 3.533818 2.980876 2.521064 1.084018 15 H 2.548201 3.550419 4.008574 3.685683 2.149767 16 H 2.569491 2.976052 3.487023 3.657059 2.145287 6 7 8 9 10 6 C 0.000000 7 H 2.781316 0.000000 8 H 2.437028 1.824743 0.000000 9 H 3.602483 2.457787 3.083670 0.000000 10 H 4.021913 4.271855 3.828629 2.426701 0.000000 11 H 3.805522 5.032098 3.742898 4.267559 2.449004 12 H 2.993859 3.762005 2.140254 3.835686 3.078281 13 H 2.145276 4.490137 3.272837 4.939678 4.285563 14 H 2.139460 4.497511 3.830768 4.186261 3.354537 15 H 1.085963 2.798169 2.400843 4.280423 4.927978 16 H 1.084766 2.788114 3.090947 3.352929 4.113454 11 12 13 14 15 11 H 0.000000 12 H 1.814885 0.000000 13 H 2.787690 2.365508 0.000000 14 H 2.710600 3.061010 1.838089 0.000000 15 H 4.507872 3.351639 2.474228 3.071739 0.000000 16 H 4.435618 3.845716 3.080059 2.463520 1.831691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503442 -1.423910 0.497078 2 6 0 -1.348321 -0.660219 -0.287864 3 6 0 -1.293567 0.740743 -0.296238 4 6 0 -0.392469 1.444104 0.483222 5 6 0 1.596091 0.646955 -0.207488 6 6 0 1.557847 -0.737905 -0.246189 7 1 0 -0.489271 -2.506618 0.399318 8 1 0 -0.156645 -1.056740 1.456152 9 1 0 -1.924624 -1.155261 -1.068440 10 1 0 -1.824523 1.269306 -1.086700 11 1 0 -0.306168 2.522064 0.370291 12 1 0 -0.100228 1.082771 1.456492 13 1 0 2.108291 1.149730 0.611749 14 1 0 1.529179 1.209486 -1.131705 15 1 0 2.042516 -1.322282 0.530287 16 1 0 1.424637 -1.251062 -1.192572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3492932 3.4540008 2.2571635 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 224.0544904253 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= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000922 0.000665 0.002058 Ang= 0.27 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) = -234.543748140 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.001067936 -0.000288165 -0.000773199 2 6 -0.000433231 0.004314794 0.000082190 3 6 -0.000874250 -0.003232023 0.000330658 4 6 0.001348846 -0.002774329 0.002448526 5 6 0.000067364 -0.000486832 -0.001454157 6 6 -0.000845177 0.001005803 0.000513223 7 1 0.000066521 -0.000039869 0.000581284 8 1 0.000077987 -0.000080021 -0.000013387 9 1 0.000345058 -0.000058328 -0.000082488 10 1 0.000338292 0.000055089 -0.000066663 11 1 0.000475500 -0.000223822 0.000344382 12 1 -0.001603276 0.002371723 -0.003051333 13 1 0.000994236 0.000485942 0.001732647 14 1 -0.000210063 -0.000785828 -0.000281973 15 1 -0.000559864 -0.000135425 -0.000118578 16 1 -0.000255879 -0.000128707 -0.000191132 ------------------------------------------------------------------- Cartesian Forces: Max 0.004314794 RMS 0.001256242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003803366 RMS 0.000632900 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 18 20 21 22 23 24 25 26 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03422 0.00150 0.00629 0.00813 0.01232 Eigenvalues --- 0.01385 0.01676 0.01831 0.02131 0.02334 Eigenvalues --- 0.02597 0.02875 0.03110 0.03864 0.04351 Eigenvalues --- 0.04788 0.05285 0.05431 0.05556 0.05896 Eigenvalues --- 0.06126 0.07444 0.09298 0.10500 0.12606 Eigenvalues --- 0.12759 0.15174 0.16137 0.27221 0.31496 Eigenvalues --- 0.32038 0.32815 0.33241 0.34368 0.34993 Eigenvalues --- 0.35187 0.35446 0.36304 0.36347 0.54767 Eigenvalues --- 0.57073 0.618331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D44 D22 1 0.59286 0.51383 -0.18601 0.18519 0.18273 D25 D6 D42 A31 A17 1 0.17422 -0.16204 -0.15624 0.15382 -0.14876 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02720 -0.07314 -0.00015 -0.03422 2 R2 -0.50414 0.59286 0.00022 0.00150 3 R3 0.00300 0.00144 -0.00060 0.00629 4 R4 0.00339 -0.00113 0.00009 0.00813 5 R5 -0.03242 0.06466 0.00025 0.01232 6 R6 0.00012 0.00033 0.00012 0.01385 7 R7 0.02039 -0.06832 -0.00006 0.01676 8 R8 0.00015 -0.00044 -0.00054 0.01831 9 R9 -0.29349 0.51383 0.00037 0.02131 10 R10 0.00298 0.00035 -0.00014 0.02334 11 R11 -0.00640 0.00446 -0.00017 0.02597 12 R12 0.05578 -0.09308 0.00026 0.02875 13 R13 -0.01239 -0.01184 0.00039 0.03110 14 R14 0.00145 -0.00451 -0.00062 0.03864 15 R15 0.00115 0.00026 0.00002 0.04351 16 R16 0.00133 -0.00641 0.00053 0.04788 17 R17 -0.10391 0.05833 0.00045 0.05285 18 A1 0.03010 -0.02823 0.00046 0.05431 19 A2 0.04477 0.01908 0.00003 0.05556 20 A3 -0.01384 0.03466 0.00073 0.05896 21 A4 -0.02777 -0.00006 -0.00042 0.06126 22 A5 0.07827 -0.13443 -0.00033 0.07444 23 A6 -0.06876 0.01281 -0.00042 0.09298 24 A7 0.05722 0.02732 -0.00058 0.10500 25 A8 -0.03531 -0.00292 0.00042 0.12606 26 A9 -0.02163 -0.01927 0.00032 0.12759 27 A10 0.05126 0.03904 0.00023 0.15174 28 A11 -0.02494 -0.01954 -0.00052 0.16137 29 A12 -0.02325 -0.01727 0.00446 0.27221 30 A13 -0.01740 -0.00533 0.00043 0.31496 31 A14 -0.07400 0.01369 -0.00242 0.32038 32 A15 -0.04757 0.04300 -0.00002 0.32815 33 A16 0.04935 0.01466 -0.00050 0.33241 34 A17 0.08527 -0.14876 0.00203 0.34368 35 A18 0.07572 0.00455 -0.00022 0.34993 36 A19 0.03333 -0.02062 -0.00003 0.35187 37 A20 0.02801 -0.06018 0.00126 0.35446 38 A21 0.03775 -0.06366 0.00027 0.36304 39 A22 -0.02992 0.03649 -0.00003 0.36347 40 A23 -0.00196 0.01923 0.00033 0.54767 41 A24 -0.01318 0.00825 0.00046 0.57073 42 A25 0.07512 -0.01193 0.00152 0.61833 43 A26 0.01758 -0.09023 0.000001000.00000 44 A27 0.00421 -0.07266 0.000001000.00000 45 A28 -0.03542 0.05146 0.000001000.00000 46 A29 0.00415 0.01935 0.000001000.00000 47 A30 -0.01096 0.00022 0.000001000.00000 48 A31 -0.06431 0.15382 0.000001000.00000 49 A32 -0.00369 0.06621 0.000001000.00000 50 D1 0.11034 -0.01759 0.000001000.00000 51 D2 0.10861 0.00638 0.000001000.00000 52 D3 0.10063 -0.00605 0.000001000.00000 53 D4 0.09890 0.01792 0.000001000.00000 54 D5 0.21780 -0.18601 0.000001000.00000 55 D6 0.21607 -0.16204 0.000001000.00000 56 D7 -0.11751 -0.01784 0.000001000.00000 57 D8 -0.13214 -0.00093 0.000001000.00000 58 D9 -0.14234 -0.00587 0.000001000.00000 59 D10 -0.06508 -0.00985 0.000001000.00000 60 D11 -0.07971 0.00706 0.000001000.00000 61 D12 -0.08991 0.00213 0.000001000.00000 62 D13 -0.11717 -0.02954 0.000001000.00000 63 D14 -0.13179 -0.01263 0.000001000.00000 64 D15 -0.14200 -0.01757 0.000001000.00000 65 D16 -0.02680 0.02329 0.000001000.00000 66 D17 -0.01468 0.03198 0.000001000.00000 67 D18 -0.02331 -0.00253 0.000001000.00000 68 D19 -0.01120 0.00616 0.000001000.00000 69 D20 -0.11564 0.01283 0.000001000.00000 70 D21 -0.10467 0.03456 0.000001000.00000 71 D22 -0.19478 0.18273 0.000001000.00000 72 D23 -0.12769 0.00431 0.000001000.00000 73 D24 -0.11672 0.02605 0.000001000.00000 74 D25 -0.20683 0.17422 0.000001000.00000 75 D26 0.08280 0.02155 0.000001000.00000 76 D27 0.09480 0.01327 0.000001000.00000 77 D28 0.10567 0.00938 0.000001000.00000 78 D29 0.15199 0.00175 0.000001000.00000 79 D30 0.16399 -0.00653 0.000001000.00000 80 D31 0.17487 -0.01042 0.000001000.00000 81 D32 0.05177 0.03317 0.000001000.00000 82 D33 0.06377 0.02489 0.000001000.00000 83 D34 0.07464 0.02100 0.000001000.00000 84 D35 0.01595 -0.11203 0.000001000.00000 85 D36 -0.10530 0.02951 0.000001000.00000 86 D37 0.01477 0.00440 0.000001000.00000 87 D38 -0.04098 0.10119 0.000001000.00000 88 D39 0.07246 -0.08517 0.000001000.00000 89 D40 0.05725 -0.06666 0.000001000.00000 90 D41 0.00150 0.03013 0.000001000.00000 91 D42 0.11493 -0.15624 0.000001000.00000 92 D43 -0.05389 0.08840 0.000001000.00000 93 D44 -0.10965 0.18519 0.000001000.00000 94 D45 0.00379 -0.00118 0.000001000.00000 95 D46 -0.05911 0.03122 0.000001000.00000 96 D47 0.04460 -0.12029 0.000001000.00000 97 D48 0.09551 -0.05504 0.000001000.00000 RFO step: Lambda0=6.967446312D-07 Lambda=-2.78929796D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01592109 RMS(Int)= 0.00018084 Iteration 2 RMS(Cart)= 0.00021625 RMS(Int)= 0.00006511 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61383 -0.00025 0.00000 -0.00039 -0.00033 2.61350 R2 4.33895 -0.00094 0.00000 -0.04388 -0.04389 4.29506 R3 2.05452 -0.00001 0.00000 0.00019 0.00019 2.05471 R4 2.04833 0.00001 0.00000 0.00010 0.00010 2.04843 R5 2.64950 0.00380 0.00000 0.01019 0.01027 2.65977 R6 2.05841 -0.00005 0.00000 -0.00035 -0.00035 2.05805 R7 2.61456 0.00059 0.00000 -0.00073 -0.00072 2.61384 R8 2.05809 -0.00003 0.00000 -0.00003 -0.00003 2.05805 R9 4.25373 0.00015 0.00000 0.03875 0.03869 4.29242 R10 2.05468 0.00029 0.00000 0.00011 0.00011 2.05479 R11 2.03812 0.00361 0.00000 0.01098 0.01100 2.04912 R12 2.61902 0.00078 0.00000 0.00034 0.00027 2.61929 R13 2.05822 -0.00167 0.00000 -0.00570 -0.00571 2.05252 R14 2.04850 0.00010 0.00000 0.00023 0.00023 2.04873 R15 2.05217 0.00013 0.00000 0.00060 0.00060 2.05277 R16 2.04991 -0.00033 0.00000 -0.00120 -0.00120 2.04871 R17 4.47016 0.00010 0.00000 0.02226 0.02228 4.49244 A1 1.77185 0.00013 0.00000 0.01254 0.01250 1.78435 A2 2.10224 -0.00036 0.00000 -0.00705 -0.00701 2.09523 A3 2.10659 0.00010 0.00000 -0.00042 -0.00057 2.10602 A4 1.83043 0.00018 0.00000 -0.00645 -0.00642 1.82401 A5 1.46861 -0.00017 0.00000 0.00818 0.00820 1.47681 A6 1.99625 0.00023 0.00000 0.00178 0.00178 1.99803 A7 2.13085 -0.00019 0.00000 -0.00109 -0.00119 2.12966 A8 2.07022 0.00009 0.00000 0.00108 0.00109 2.07131 A9 2.06066 0.00005 0.00000 -0.00260 -0.00259 2.05807 A10 2.12945 -0.00025 0.00000 0.00070 0.00056 2.13001 A11 2.06036 0.00010 0.00000 -0.00255 -0.00250 2.05786 A12 2.07109 0.00007 0.00000 -0.00019 -0.00015 2.07095 A13 1.79513 0.00007 0.00000 -0.00808 -0.00809 1.78705 A14 2.09115 0.00004 0.00000 0.00292 0.00295 2.09410 A15 2.11128 -0.00030 0.00000 -0.00468 -0.00485 2.10642 A16 1.82255 -0.00002 0.00000 0.00083 0.00080 1.82335 A17 1.48959 -0.00047 0.00000 -0.01251 -0.01255 1.47705 A18 1.98709 0.00044 0.00000 0.01073 0.01068 1.99777 A19 1.91564 -0.00013 0.00000 -0.01054 -0.01068 1.90496 A20 1.59197 0.00034 0.00000 -0.00564 -0.00563 1.58633 A21 1.59411 -0.00034 0.00000 -0.00134 -0.00119 1.59292 A22 2.08891 -0.00012 0.00000 0.00420 0.00421 2.09311 A23 2.08635 0.00056 0.00000 0.00944 0.00936 2.09572 A24 2.01614 -0.00042 0.00000 -0.00627 -0.00632 2.00982 A25 1.89049 0.00074 0.00000 0.01379 0.01356 1.90405 A26 1.57923 -0.00033 0.00000 0.00307 0.00322 1.58245 A27 1.60164 -0.00048 0.00000 -0.00641 -0.00633 1.59531 A28 2.10067 -0.00015 0.00000 -0.00596 -0.00596 2.09471 A29 2.09491 0.00002 0.00000 0.00037 0.00035 2.09526 A30 2.00870 0.00014 0.00000 0.00103 0.00100 2.00970 A31 1.49195 -0.00071 0.00000 -0.00105 -0.00106 1.49089 A32 1.38623 0.00047 0.00000 -0.00167 -0.00185 1.38438 D1 -1.00987 0.00025 0.00000 -0.00062 -0.00064 -1.01051 D2 1.90622 0.00000 0.00000 -0.01443 -0.01445 1.89178 D3 -3.01823 0.00010 0.00000 0.00172 0.00173 -3.01650 D4 -0.10214 -0.00015 0.00000 -0.01209 -0.01208 -0.11422 D5 0.56085 0.00015 0.00000 0.01640 0.01638 0.57724 D6 -2.80624 -0.00010 0.00000 0.00259 0.00257 -2.80367 D7 0.89514 0.00012 0.00000 -0.02512 -0.02519 0.86995 D8 3.03069 -0.00001 0.00000 -0.02728 -0.02725 3.00344 D9 -1.24326 0.00011 0.00000 -0.02629 -0.02629 -1.26955 D10 3.09609 -0.00015 0.00000 -0.02995 -0.03002 3.06607 D11 -1.05154 -0.00028 0.00000 -0.03211 -0.03209 -1.08363 D12 0.95768 -0.00016 0.00000 -0.03112 -0.03112 0.92656 D13 -1.20255 0.00005 0.00000 -0.02613 -0.02624 -1.22879 D14 0.93300 -0.00008 0.00000 -0.02829 -0.02830 0.90470 D15 2.94223 0.00004 0.00000 -0.02730 -0.02734 2.91489 D16 -0.00272 0.00016 0.00000 0.00224 0.00225 -0.00047 D17 2.91048 -0.00024 0.00000 -0.00810 -0.00807 2.90240 D18 -2.92000 0.00040 0.00000 0.01553 0.01551 -2.90449 D19 -0.00680 0.00000 0.00000 0.00519 0.00518 -0.00161 D20 1.01608 -0.00047 0.00000 -0.00706 -0.00701 1.00907 D21 3.02610 -0.00042 0.00000 -0.01046 -0.01046 3.01564 D22 -0.59462 0.00012 0.00000 0.01397 0.01397 -0.58066 D23 -1.89577 -0.00007 0.00000 0.00364 0.00368 -1.89209 D24 0.11425 -0.00002 0.00000 0.00024 0.00024 0.11448 D25 2.77671 0.00052 0.00000 0.02467 0.02466 2.80137 D26 -0.83346 0.00006 0.00000 -0.02249 -0.02239 -0.85585 D27 -2.96751 0.00007 0.00000 -0.02195 -0.02194 -2.98945 D28 1.29875 0.00049 0.00000 -0.01543 -0.01538 1.28337 D29 -3.02945 -0.00002 0.00000 -0.02229 -0.02222 -3.05167 D30 1.11968 0.00000 0.00000 -0.02176 -0.02177 1.09791 D31 -0.89724 0.00041 0.00000 -0.01523 -0.01521 -0.91246 D32 1.27363 -0.00035 0.00000 -0.03033 -0.03022 1.24340 D33 -0.86043 -0.00034 0.00000 -0.02980 -0.02977 -0.89020 D34 -2.87735 0.00008 0.00000 -0.02327 -0.02322 -2.90057 D35 2.14152 -0.00039 0.00000 -0.01035 -0.01048 2.13104 D36 -1.45272 0.00004 0.00000 0.01103 0.01098 -1.44173 D37 -0.03631 0.00001 0.00000 0.02849 0.02852 -0.00779 D38 -1.81276 0.00000 0.00000 0.01820 0.01826 -1.79450 D39 1.76541 -0.00008 0.00000 0.02991 0.02990 1.79531 D40 1.76724 0.00029 0.00000 0.01645 0.01638 1.78362 D41 -0.00921 0.00028 0.00000 0.00616 0.00613 -0.00309 D42 -2.71423 0.00020 0.00000 0.01787 0.01776 -2.69647 D43 -1.84127 0.00024 0.00000 0.03245 0.03253 -1.80874 D44 2.66547 0.00023 0.00000 0.02216 0.02227 2.68774 D45 -0.03955 0.00015 0.00000 0.03387 0.03391 -0.00564 D46 -1.62564 0.00068 0.00000 0.02436 0.02437 -1.60126 D47 1.96482 0.00048 0.00000 0.00505 0.00510 1.96992 D48 -0.82357 -0.00024 0.00000 -0.03158 -0.03160 -0.85517 Item Value Threshold Converged? Maximum Force 0.003803 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.054456 0.001800 NO RMS Displacement 0.015923 0.001200 NO Predicted change in Energy=-1.427967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.891966 -1.267113 -0.013852 2 6 0 1.833626 -2.016539 1.147036 3 6 0 1.853894 -3.423762 1.128682 4 6 0 1.932800 -4.141179 -0.051271 5 6 0 3.856967 -3.358208 -0.969977 6 6 0 3.841625 -1.972447 -0.945072 7 1 0 1.991649 -0.185758 0.040632 8 1 0 1.441286 -1.631025 -0.930080 9 1 0 1.997392 -1.516597 2.100621 10 1 0 2.033888 -3.943250 2.068799 11 1 0 2.064411 -5.220173 -0.023426 12 1 0 1.468350 -3.768694 -0.957553 13 1 0 3.649284 -3.885846 -1.896356 14 1 0 4.452701 -3.907981 -0.250108 15 1 0 3.624929 -1.414995 -1.851878 16 1 0 4.421362 -1.436383 -0.202185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383005 0.000000 3 C 2.440895 1.407489 0.000000 4 C 2.874600 2.441285 1.383185 0.000000 5 C 3.024580 3.221138 2.901891 2.271449 0.000000 6 C 2.272848 2.900159 3.218362 3.024218 1.386070 7 H 1.087306 2.144961 3.418699 3.956927 3.816436 8 H 1.083982 2.148711 2.760915 2.704583 2.969894 9 H 2.131749 1.089076 2.145352 3.394590 4.034615 10 H 3.394007 2.145220 1.089075 2.131687 3.591664 11 H 3.956831 3.418555 2.144473 1.087347 2.752477 12 H 2.707015 2.762747 2.149418 1.084347 2.423663 13 H 3.672839 4.006639 3.547929 2.532953 1.086145 14 H 3.686104 3.519818 2.981498 2.538468 1.084140 15 H 2.530488 3.544588 4.006925 3.679343 2.146548 16 H 2.542039 2.975458 3.508956 3.678537 2.145101 6 7 8 9 10 6 C 0.000000 7 H 2.754321 0.000000 8 H 2.424546 1.825918 0.000000 9 H 3.589602 2.452492 3.083422 0.000000 10 H 4.029317 4.270128 3.832862 2.427136 0.000000 11 H 3.815187 5.035349 3.753970 4.269959 2.451300 12 H 2.976423 3.756015 2.138017 3.834613 3.083684 13 H 2.145468 4.493365 3.300479 4.931319 4.281968 14 H 2.145386 4.471717 3.836080 4.156102 3.351004 15 H 1.086281 2.785718 2.380058 4.275681 4.929015 16 H 1.084131 2.743452 3.073852 3.344394 4.140263 11 12 13 14 15 11 H 0.000000 12 H 1.826109 0.000000 13 H 2.792869 2.377299 0.000000 14 H 2.734440 3.070217 1.831966 0.000000 15 H 4.500870 3.315199 2.471371 3.076663 0.000000 16 H 4.461417 3.838038 3.076717 2.472261 1.832007 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450518 -1.435836 0.490674 2 6 0 -1.325351 -0.700977 -0.288655 3 6 0 -1.321423 0.706505 -0.290267 4 6 0 -0.442939 1.438752 0.487732 5 6 0 1.579661 0.689154 -0.224079 6 6 0 1.574224 -0.696890 -0.230586 7 1 0 -0.400652 -2.516531 0.381833 8 1 0 -0.126949 -1.066330 1.456999 9 1 0 -1.875837 -1.210272 -1.078383 10 1 0 -1.867850 1.216849 -1.082133 11 1 0 -0.387554 2.518796 0.374758 12 1 0 -0.123903 1.071684 1.456899 13 1 0 2.079408 1.225307 0.577484 14 1 0 1.482313 1.237224 -1.154403 15 1 0 2.071783 -1.246014 0.563709 16 1 0 1.467327 -1.234966 -1.165673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405862 3.4568230 2.2545022 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 223.9607781320 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= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.001107 -0.000302 -0.015075 Ang= 1.73 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) = -234.543894903 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 0.000059967 -0.000004873 -0.000045056 2 6 -0.000015231 -0.000281857 -0.000027085 3 6 0.000065051 0.000233724 -0.000096533 4 6 -0.000146651 0.000029003 -0.000110200 5 6 0.000038592 0.000156532 0.000020047 6 6 -0.000040810 -0.000014198 0.000007430 7 1 0.000017994 -0.000000530 0.000028362 8 1 -0.000043019 -0.000009778 -0.000005259 9 1 0.000015141 -0.000005323 0.000003777 10 1 -0.000013310 0.000004470 0.000014381 11 1 0.000004751 0.000014870 -0.000033126 12 1 0.000069514 -0.000019516 0.000212385 13 1 -0.000003324 -0.000098138 -0.000079771 14 1 -0.000018722 0.000016183 0.000075590 15 1 -0.000025517 -0.000046092 -0.000003362 16 1 0.000035574 0.000025522 0.000038420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281857 RMS 0.000079188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263085 RMS 0.000041947 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 17 18 20 21 22 23 24 25 26 27 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03364 0.00058 0.00650 0.00807 0.01226 Eigenvalues --- 0.01385 0.01685 0.01838 0.02133 0.02339 Eigenvalues --- 0.02602 0.02864 0.03118 0.03859 0.04358 Eigenvalues --- 0.04804 0.05289 0.05424 0.05543 0.05944 Eigenvalues --- 0.06114 0.07438 0.09313 0.10486 0.12586 Eigenvalues --- 0.12719 0.15159 0.16120 0.27378 0.31513 Eigenvalues --- 0.32133 0.32817 0.33247 0.34427 0.35001 Eigenvalues --- 0.35187 0.35480 0.36305 0.36348 0.54780 Eigenvalues --- 0.57075 0.618701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D44 D5 D22 1 0.58813 0.51772 0.18663 -0.18488 0.18301 D25 D42 D6 A31 A17 1 0.17400 -0.16012 -0.15992 0.15481 -0.14757 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02762 -0.07359 -0.00004 -0.03364 2 R2 -0.50177 0.58813 0.00006 0.00058 3 R3 0.00298 0.00134 -0.00006 0.00650 4 R4 0.00338 -0.00049 0.00004 0.00807 5 R5 -0.03333 0.06001 -0.00001 0.01226 6 R6 0.00015 0.00057 0.00001 0.01385 7 R7 0.02005 -0.06861 -0.00001 0.01685 8 R8 0.00015 -0.00031 -0.00001 0.01838 9 R9 -0.29529 0.51772 0.00000 0.02133 10 R10 0.00298 -0.00004 0.00000 0.02339 11 R11 -0.00792 0.00091 -0.00001 0.02602 12 R12 0.05585 -0.09333 0.00003 0.02864 13 R13 -0.01257 -0.01137 0.00002 0.03118 14 R14 0.00143 -0.00446 0.00000 0.03859 15 R15 0.00111 0.00014 0.00000 0.04358 16 R16 0.00143 -0.00518 -0.00001 0.04804 17 R17 -0.10546 0.06152 0.00002 0.05289 18 A1 0.02860 -0.03046 0.00001 0.05424 19 A2 0.04473 0.02063 0.00004 0.05543 20 A3 -0.01459 0.03453 0.00001 0.05944 21 A4 -0.02634 -0.00126 0.00002 0.06114 22 A5 0.07736 -0.13050 0.00003 0.07438 23 A6 -0.06892 0.01362 -0.00001 0.09313 24 A7 0.05762 0.02853 0.00004 0.10486 25 A8 -0.03535 -0.00396 -0.00001 0.12586 26 A9 -0.02163 -0.01888 -0.00002 0.12719 27 A10 0.05054 0.03992 0.00006 0.15159 28 A11 -0.02430 -0.02020 0.00006 0.16120 29 A12 -0.02278 -0.01724 -0.00025 0.27378 30 A13 -0.01693 -0.00756 -0.00002 0.31513 31 A14 -0.07315 0.01418 0.00019 0.32133 32 A15 -0.04683 0.04028 0.00001 0.32817 33 A16 0.04852 0.01641 0.00004 0.33247 34 A17 0.08667 -0.14757 -0.00009 0.34427 35 A18 0.07561 0.00362 0.00003 0.35001 36 A19 0.03404 -0.02183 0.00000 0.35187 37 A20 0.02748 -0.05974 -0.00008 0.35480 38 A21 0.03822 -0.06487 -0.00001 0.36305 39 A22 -0.02863 0.03493 0.00001 0.36348 40 A23 -0.00264 0.01753 -0.00007 0.54780 41 A24 -0.01235 0.01007 -0.00004 0.57075 42 A25 0.07373 -0.01086 -0.00015 0.61870 43 A26 0.01896 -0.09186 0.000001000.00000 44 A27 0.00388 -0.07345 0.000001000.00000 45 A28 -0.03587 0.05225 0.000001000.00000 46 A29 0.00393 0.02008 0.000001000.00000 47 A30 -0.01124 0.00118 0.000001000.00000 48 A31 -0.06447 0.15481 0.000001000.00000 49 A32 -0.00176 0.06546 0.000001000.00000 50 D1 0.11141 -0.01996 0.000001000.00000 51 D2 0.11112 0.00500 0.000001000.00000 52 D3 0.10079 -0.00635 0.000001000.00000 53 D4 0.10050 0.01861 0.000001000.00000 54 D5 0.21679 -0.18488 0.000001000.00000 55 D6 0.21650 -0.15992 0.000001000.00000 56 D7 -0.11506 -0.01757 0.000001000.00000 57 D8 -0.12892 -0.00175 0.000001000.00000 58 D9 -0.13945 -0.00535 0.000001000.00000 59 D10 -0.06295 -0.00935 0.000001000.00000 60 D11 -0.07681 0.00647 0.000001000.00000 61 D12 -0.08734 0.00286 0.000001000.00000 62 D13 -0.11579 -0.02678 0.000001000.00000 63 D14 -0.12965 -0.01096 0.000001000.00000 64 D15 -0.14018 -0.01457 0.000001000.00000 65 D16 -0.02602 0.02333 0.000001000.00000 66 D17 -0.01294 0.03258 0.000001000.00000 67 D18 -0.02383 -0.00334 0.000001000.00000 68 D19 -0.01074 0.00590 0.000001000.00000 69 D20 -0.11421 0.01284 0.000001000.00000 70 D21 -0.10284 0.03522 0.000001000.00000 71 D22 -0.19603 0.18301 0.000001000.00000 72 D23 -0.12729 0.00384 0.000001000.00000 73 D24 -0.11592 0.02622 0.000001000.00000 74 D25 -0.20910 0.17400 0.000001000.00000 75 D26 0.08583 0.02160 0.000001000.00000 76 D27 0.09726 0.01399 0.000001000.00000 77 D28 0.10769 0.00760 0.000001000.00000 78 D29 0.15434 0.00169 0.000001000.00000 79 D30 0.16577 -0.00592 0.000001000.00000 80 D31 0.17620 -0.01231 0.000001000.00000 81 D32 0.05484 0.03327 0.000001000.00000 82 D33 0.06627 0.02566 0.000001000.00000 83 D34 0.07670 0.01927 0.000001000.00000 84 D35 0.01807 -0.11406 0.000001000.00000 85 D36 -0.10487 0.02802 0.000001000.00000 86 D37 0.01417 0.00199 0.000001000.00000 87 D38 -0.04149 0.09902 0.000001000.00000 88 D39 0.07085 -0.08772 0.000001000.00000 89 D40 0.05741 -0.07042 0.000001000.00000 90 D41 0.00175 0.02661 0.000001000.00000 91 D42 0.11409 -0.16012 0.000001000.00000 92 D43 -0.05555 0.08960 0.000001000.00000 93 D44 -0.11122 0.18663 0.000001000.00000 94 D45 0.00112 -0.00010 0.000001000.00000 95 D46 -0.06002 0.03128 0.000001000.00000 96 D47 0.04495 -0.12267 0.000001000.00000 97 D48 0.09865 -0.05574 0.000001000.00000 RFO step: Lambda0=4.349576148D-08 Lambda=-8.40608574D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01111197 RMS(Int)= 0.00008488 Iteration 2 RMS(Cart)= 0.00009058 RMS(Int)= 0.00003039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 -0.00001 0.00000 -0.00010 -0.00009 2.61341 R2 4.29506 -0.00006 0.00000 0.00306 0.00307 4.29813 R3 2.05471 0.00000 0.00000 -0.00006 -0.00006 2.05466 R4 2.04843 0.00003 0.00000 0.00028 0.00028 2.04871 R5 2.65977 -0.00026 0.00000 -0.00260 -0.00259 2.65718 R6 2.05805 0.00000 0.00000 0.00014 0.00014 2.05820 R7 2.61384 -0.00008 0.00000 -0.00021 -0.00021 2.61363 R8 2.05805 0.00001 0.00000 0.00004 0.00004 2.05810 R9 4.29242 -0.00001 0.00000 -0.00238 -0.00244 4.28998 R10 2.05479 -0.00001 0.00000 -0.00015 -0.00015 2.05464 R11 2.04912 -0.00020 0.00000 -0.00202 -0.00201 2.04710 R12 2.61929 -0.00007 0.00000 -0.00019 -0.00021 2.61909 R13 2.05252 0.00010 0.00000 0.00073 0.00074 2.05325 R14 2.04873 0.00003 0.00000 0.00015 0.00015 2.04888 R15 2.05277 -0.00001 0.00000 -0.00009 -0.00009 2.05269 R16 2.04871 0.00006 0.00000 0.00023 0.00023 2.04894 R17 4.49244 0.00002 0.00000 0.00848 0.00851 4.50096 A1 1.78435 -0.00003 0.00000 0.00187 0.00185 1.78620 A2 2.09523 0.00001 0.00000 -0.00059 -0.00058 2.09465 A3 2.10602 -0.00002 0.00000 -0.00002 -0.00003 2.10600 A4 1.82401 -0.00001 0.00000 -0.00047 -0.00045 1.82356 A5 1.47681 0.00005 0.00000 -0.00182 -0.00183 1.47498 A6 1.99803 0.00001 0.00000 0.00075 0.00075 1.99878 A7 2.12966 0.00002 0.00000 0.00152 0.00150 2.13116 A8 2.07131 -0.00001 0.00000 -0.00087 -0.00086 2.07045 A9 2.05807 -0.00002 0.00000 -0.00069 -0.00068 2.05739 A10 2.13001 0.00003 0.00000 -0.00057 -0.00060 2.12940 A11 2.05786 -0.00003 0.00000 0.00020 0.00021 2.05807 A12 2.07095 0.00000 0.00000 0.00046 0.00048 2.07142 A13 1.78705 -0.00004 0.00000 -0.00283 -0.00283 1.78422 A14 2.09410 0.00002 0.00000 0.00167 0.00168 2.09578 A15 2.10642 -0.00001 0.00000 -0.00156 -0.00155 2.10488 A16 1.82335 0.00000 0.00000 0.00104 0.00104 1.82439 A17 1.47705 0.00003 0.00000 0.00148 0.00144 1.47848 A18 1.99777 0.00000 0.00000 -0.00003 -0.00003 1.99774 A19 1.90496 0.00000 0.00000 -0.00112 -0.00123 1.90374 A20 1.58633 -0.00003 0.00000 -0.00474 -0.00474 1.58160 A21 1.59292 0.00000 0.00000 0.00601 0.00607 1.59899 A22 2.09311 0.00002 0.00000 0.00232 0.00234 2.09545 A23 2.09572 -0.00002 0.00000 -0.00254 -0.00254 2.09318 A24 2.00982 0.00001 0.00000 0.00021 0.00021 2.01002 A25 1.90405 -0.00002 0.00000 0.00109 0.00097 1.90501 A26 1.58245 0.00001 0.00000 0.00392 0.00396 1.58640 A27 1.59531 0.00001 0.00000 -0.00630 -0.00624 1.58907 A28 2.09471 -0.00001 0.00000 -0.00059 -0.00058 2.09412 A29 2.09526 0.00000 0.00000 0.00007 0.00007 2.09533 A30 2.00970 0.00002 0.00000 0.00112 0.00112 2.01082 A31 1.49089 0.00002 0.00000 -0.00914 -0.00917 1.48173 A32 1.38438 -0.00004 0.00000 -0.00396 -0.00404 1.38034 D1 -1.01051 -0.00004 0.00000 0.00271 0.00275 -1.00775 D2 1.89178 -0.00003 0.00000 0.00243 0.00246 1.89424 D3 -3.01650 0.00000 0.00000 0.00223 0.00225 -3.01425 D4 -0.11422 0.00000 0.00000 0.00195 0.00196 -0.11226 D5 0.57724 0.00000 0.00000 0.00167 0.00168 0.57892 D6 -2.80367 0.00001 0.00000 0.00139 0.00139 -2.80227 D7 0.86995 -0.00001 0.00000 -0.02194 -0.02196 0.84800 D8 3.00344 -0.00002 0.00000 -0.02070 -0.02070 2.98274 D9 -1.26955 -0.00001 0.00000 -0.01960 -0.01962 -1.28917 D10 3.06607 -0.00002 0.00000 -0.02194 -0.02193 3.04414 D11 -1.08363 -0.00003 0.00000 -0.02069 -0.02068 -1.10431 D12 0.92656 -0.00002 0.00000 -0.01959 -0.01960 0.90696 D13 -1.22879 0.00000 0.00000 -0.02160 -0.02160 -1.25039 D14 0.90470 -0.00001 0.00000 -0.02035 -0.02035 0.88435 D15 2.91489 0.00001 0.00000 -0.01926 -0.01926 2.89562 D16 -0.00047 0.00000 0.00000 0.00291 0.00293 0.00246 D17 2.90240 0.00001 0.00000 0.00342 0.00340 2.90581 D18 -2.90449 -0.00001 0.00000 0.00322 0.00325 -2.90124 D19 -0.00161 0.00001 0.00000 0.00372 0.00372 0.00211 D20 1.00907 0.00002 0.00000 0.00327 0.00323 1.01229 D21 3.01564 0.00000 0.00000 0.00335 0.00331 3.01895 D22 -0.58066 0.00002 0.00000 0.00357 0.00356 -0.57709 D23 -1.89209 0.00001 0.00000 0.00280 0.00279 -1.88930 D24 0.11448 -0.00002 0.00000 0.00288 0.00287 0.11735 D25 2.80137 0.00000 0.00000 0.00310 0.00312 2.80449 D26 -0.85585 -0.00001 0.00000 -0.02159 -0.02158 -0.87743 D27 -2.98945 -0.00002 0.00000 -0.02184 -0.02185 -3.01130 D28 1.28337 -0.00002 0.00000 -0.02206 -0.02206 1.26131 D29 -3.05167 -0.00001 0.00000 -0.02260 -0.02261 -3.07428 D30 1.09791 -0.00002 0.00000 -0.02285 -0.02287 1.07504 D31 -0.91246 -0.00002 0.00000 -0.02308 -0.02308 -0.93554 D32 1.24340 -0.00002 0.00000 -0.02294 -0.02294 1.22047 D33 -0.89020 -0.00003 0.00000 -0.02319 -0.02320 -0.91340 D34 -2.90057 -0.00003 0.00000 -0.02341 -0.02341 -2.92398 D35 2.13104 -0.00001 0.00000 0.00442 0.00432 2.13535 D36 -1.44173 0.00001 0.00000 0.00507 0.00501 -1.43672 D37 -0.00779 0.00000 0.00000 0.02372 0.02372 0.01593 D38 -1.79450 0.00001 0.00000 0.01838 0.01840 -1.77610 D39 1.79531 0.00000 0.00000 0.01658 0.01657 1.81188 D40 1.78362 -0.00002 0.00000 0.01816 0.01811 1.80173 D41 -0.00309 -0.00001 0.00000 0.01281 0.01279 0.00970 D42 -2.69647 -0.00002 0.00000 0.01101 0.01096 -2.68551 D43 -1.80874 0.00001 0.00000 0.01818 0.01818 -1.79056 D44 2.68774 0.00002 0.00000 0.01283 0.01286 2.70060 D45 -0.00564 0.00001 0.00000 0.01104 0.01103 0.00539 D46 -1.60126 -0.00002 0.00000 0.01018 0.01020 -1.59106 D47 1.96992 -0.00004 0.00000 0.01088 0.01085 1.98076 D48 -0.85517 -0.00003 0.00000 -0.02073 -0.02071 -0.87588 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.037969 0.001800 NO RMS Displacement 0.011116 0.001200 NO Predicted change in Energy=-4.181477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893679 -1.265297 -0.008521 2 6 0 1.835784 -2.020116 1.148830 3 6 0 1.852428 -3.425949 1.125817 4 6 0 1.930656 -4.138852 -0.056784 5 6 0 3.861089 -3.358890 -0.961613 6 6 0 3.837510 -1.973152 -0.953870 7 1 0 1.998229 -0.184727 0.051557 8 1 0 1.438892 -1.623070 -0.925311 9 1 0 2.003057 -1.524365 2.104080 10 1 0 2.029700 -3.949252 2.064359 11 1 0 2.056394 -5.218606 -0.034882 12 1 0 1.470774 -3.759050 -0.961083 13 1 0 3.662781 -3.901472 -1.881850 14 1 0 4.456114 -3.893909 -0.230016 15 1 0 3.611714 -1.428947 -1.866429 16 1 0 4.417331 -1.424295 -0.220273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382956 0.000000 3 C 2.440665 1.406120 0.000000 4 C 2.874198 2.439580 1.383075 0.000000 5 C 3.026916 3.216854 2.897685 2.270160 0.000000 6 C 2.274472 2.903526 3.221221 3.021773 1.385960 7 H 1.087277 2.144539 3.417720 3.956186 3.817338 8 H 1.084129 2.148774 2.761977 2.706535 2.980173 9 H 2.131235 1.089152 2.143761 3.392657 4.026939 10 H 3.393958 2.144146 1.089097 2.131903 3.585948 11 H 3.956744 3.417627 2.145330 1.087270 2.752144 12 H 2.702781 2.758416 2.147503 1.083281 2.423579 13 H 3.686258 4.007797 3.542536 2.527344 1.086535 14 H 3.677598 3.504061 2.972616 2.543215 1.084220 15 H 2.535793 3.548971 4.004577 3.666654 2.146057 16 H 2.537506 2.982253 3.520980 3.684983 2.145145 6 7 8 9 10 6 C 0.000000 7 H 2.755413 0.000000 8 H 2.424199 1.826460 0.000000 9 H 3.594118 2.451021 3.083056 0.000000 10 H 4.035202 4.268959 3.833837 2.425359 0.000000 11 H 3.814431 5.034956 3.755270 4.269124 2.453321 12 H 2.964949 3.752256 2.136517 3.830452 3.082511 13 H 2.147113 4.508102 3.324419 4.928788 4.271042 14 H 2.143815 4.458532 3.839762 4.132823 3.339866 15 H 1.086235 2.798229 2.375824 4.285069 4.930091 16 H 1.084252 2.731753 3.067196 3.352811 4.158814 11 12 13 14 15 11 H 0.000000 12 H 1.825131 0.000000 13 H 2.779678 2.381804 0.000000 14 H 2.748010 3.076508 1.832482 0.000000 15 H 4.487215 3.291300 2.473100 3.076832 0.000000 16 H 4.472716 3.831720 3.076782 2.469937 1.832722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452300 -1.438146 0.486058 2 6 0 -1.324818 -0.698694 -0.291432 3 6 0 -1.321049 0.707416 -0.287688 4 6 0 -0.441642 1.436025 0.492484 5 6 0 1.576073 0.690400 -0.233118 6 6 0 1.577856 -0.695508 -0.221173 7 1 0 -0.402249 -2.518075 0.370211 8 1 0 -0.131460 -1.074264 1.455587 9 1 0 -1.873671 -1.204419 -1.084687 10 1 0 -1.868612 1.220922 -1.076750 11 1 0 -0.386913 2.516829 0.387483 12 1 0 -0.120503 1.062225 1.457181 13 1 0 2.077420 1.242140 0.557319 14 1 0 1.469911 1.223165 -1.171427 15 1 0 2.073109 -1.230814 0.583860 16 1 0 1.478247 -1.246661 -1.149564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3423376 3.4575098 2.2553498 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 223.9997176917 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: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000175 0.000057 -0.000198 Ang= -0.03 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) = -234.543890215 A.U. after 11 cycles NFock= 11 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 -0.000041229 -0.000106506 -0.000197952 2 6 0.000069373 0.000878480 0.000231435 3 6 0.000017274 -0.000784161 0.000031490 4 6 0.000180023 -0.000166049 0.000274108 5 6 -0.000018471 -0.000077093 -0.000088959 6 6 0.000006625 0.000027823 0.000119125 7 1 -0.000034106 0.000003597 -0.000047120 8 1 -0.000004367 0.000055263 0.000072301 9 1 -0.000027404 0.000018357 -0.000005992 10 1 -0.000009702 -0.000020592 -0.000015405 11 1 0.000085685 -0.000019146 0.000076446 12 1 -0.000241876 0.000128687 -0.000455732 13 1 -0.000010791 0.000158290 0.000144903 14 1 -0.000031507 -0.000139992 -0.000033083 15 1 0.000089443 0.000062480 -0.000023313 16 1 -0.000028970 -0.000019437 -0.000082251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878480 RMS 0.000207215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000824367 RMS 0.000108241 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 17 18 20 21 22 23 24 25 26 27 28 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03264 0.00133 0.00645 0.00747 0.01188 Eigenvalues --- 0.01405 0.01674 0.01845 0.02149 0.02330 Eigenvalues --- 0.02634 0.02880 0.03127 0.03859 0.04364 Eigenvalues --- 0.04807 0.05273 0.05428 0.05541 0.06004 Eigenvalues --- 0.06100 0.07420 0.09314 0.10449 0.12584 Eigenvalues --- 0.12718 0.15086 0.16117 0.27481 0.31496 Eigenvalues --- 0.32223 0.32823 0.33257 0.34395 0.34998 Eigenvalues --- 0.35187 0.35477 0.36305 0.36349 0.54796 Eigenvalues --- 0.57067 0.618871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D44 D5 D22 1 0.57729 0.52711 0.18904 -0.18555 0.18323 D25 D42 D6 A31 A17 1 0.17356 -0.16400 -0.15741 0.14966 -0.14313 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02802 -0.07380 0.00000 -0.03264 2 R2 -0.50284 0.57729 -0.00010 0.00133 3 R3 0.00299 0.00126 0.00005 0.00645 4 R4 0.00336 -0.00068 -0.00004 0.00747 5 R5 -0.03320 0.06469 0.00001 0.01188 6 R6 0.00014 0.00057 -0.00003 0.01405 7 R7 0.01953 -0.06959 0.00004 0.01674 8 R8 0.00014 -0.00034 0.00000 0.01845 9 R9 -0.29399 0.52711 -0.00003 0.02149 10 R10 0.00299 -0.00029 -0.00007 0.02330 11 R11 -0.00821 0.00189 -0.00003 0.02634 12 R12 0.05583 -0.09276 -0.00005 0.02880 13 R13 -0.01333 -0.01185 0.00000 0.03127 14 R14 0.00141 -0.00449 0.00004 0.03859 15 R15 0.00111 0.00052 0.00004 0.04364 16 R16 0.00141 -0.00407 0.00002 0.04807 17 R17 -0.10626 0.08050 -0.00001 0.05273 18 A1 0.02780 -0.03247 0.00006 0.05428 19 A2 0.04453 0.02173 -0.00007 0.05541 20 A3 -0.01417 0.03256 0.00011 0.06004 21 A4 -0.02597 -0.00115 -0.00001 0.06100 22 A5 0.07767 -0.12515 -0.00002 0.07420 23 A6 -0.06907 0.01295 0.00004 0.09314 24 A7 0.05802 0.02689 0.00017 0.10449 25 A8 -0.03551 -0.00320 0.00004 0.12584 26 A9 -0.02186 -0.01740 0.00006 0.12718 27 A10 0.04995 0.03901 -0.00007 0.15086 28 A11 -0.02393 -0.02055 -0.00019 0.16117 29 A12 -0.02255 -0.01584 0.00052 0.27481 30 A13 -0.01673 -0.01193 0.00006 0.31496 31 A14 -0.07294 0.01537 -0.00048 0.32223 32 A15 -0.04734 0.03812 0.00004 0.32823 33 A16 0.04839 0.01589 -0.00012 0.33257 34 A17 0.08684 -0.14313 0.00047 0.34395 35 A18 0.07574 0.00482 -0.00013 0.34998 36 A19 0.03385 -0.02447 0.00002 0.35187 37 A20 0.02731 -0.05948 0.00036 0.35477 38 A21 0.03832 -0.06759 0.00004 0.36305 39 A22 -0.02815 0.03394 -0.00005 0.36349 40 A23 -0.00286 0.01806 0.00017 0.54796 41 A24 -0.01253 0.01298 -0.00007 0.57067 42 A25 0.07360 -0.00867 0.00028 0.61887 43 A26 0.01956 -0.09240 0.000001000.00000 44 A27 0.00352 -0.07526 0.000001000.00000 45 A28 -0.03644 0.05118 0.000001000.00000 46 A29 0.00472 0.02208 0.000001000.00000 47 A30 -0.01129 -0.00013 0.000001000.00000 48 A31 -0.06350 0.14966 0.000001000.00000 49 A32 -0.00077 0.06574 0.000001000.00000 50 D1 0.11113 -0.02534 0.000001000.00000 51 D2 0.11082 0.00280 0.000001000.00000 52 D3 0.10064 -0.01099 0.000001000.00000 53 D4 0.10033 0.01715 0.000001000.00000 54 D5 0.21649 -0.18555 0.000001000.00000 55 D6 0.21618 -0.15741 0.000001000.00000 56 D7 -0.11269 -0.01339 0.000001000.00000 57 D8 -0.12648 0.00121 0.000001000.00000 58 D9 -0.13714 -0.00342 0.000001000.00000 59 D10 -0.06101 -0.00484 0.000001000.00000 60 D11 -0.07480 0.00975 0.000001000.00000 61 D12 -0.08546 0.00513 0.000001000.00000 62 D13 -0.11396 -0.02151 0.000001000.00000 63 D14 -0.12775 -0.00691 0.000001000.00000 64 D15 -0.13841 -0.01154 0.000001000.00000 65 D16 -0.02628 0.02197 0.000001000.00000 66 D17 -0.01305 0.03210 0.000001000.00000 67 D18 -0.02407 -0.00777 0.000001000.00000 68 D19 -0.01084 0.00236 0.000001000.00000 69 D20 -0.11391 0.01536 0.000001000.00000 70 D21 -0.10230 0.03441 0.000001000.00000 71 D22 -0.19597 0.18323 0.000001000.00000 72 D23 -0.12716 0.00569 0.000001000.00000 73 D24 -0.11555 0.02474 0.000001000.00000 74 D25 -0.20922 0.17356 0.000001000.00000 75 D26 0.08822 0.01846 0.000001000.00000 76 D27 0.09952 0.01209 0.000001000.00000 77 D28 0.11011 0.00295 0.000001000.00000 78 D29 0.15651 -0.00043 0.000001000.00000 79 D30 0.16782 -0.00681 0.000001000.00000 80 D31 0.17841 -0.01594 0.000001000.00000 81 D32 0.05654 0.02907 0.000001000.00000 82 D33 0.06785 0.02270 0.000001000.00000 83 D34 0.07844 0.01357 0.000001000.00000 84 D35 0.01868 -0.11767 0.000001000.00000 85 D36 -0.10459 0.02529 0.000001000.00000 86 D37 0.01377 -0.00008 0.000001000.00000 87 D38 -0.04230 0.09660 0.000001000.00000 88 D39 0.07003 -0.08954 0.000001000.00000 89 D40 0.05703 -0.07454 0.000001000.00000 90 D41 0.00096 0.02214 0.000001000.00000 91 D42 0.11329 -0.16400 0.000001000.00000 92 D43 -0.05576 0.09236 0.000001000.00000 93 D44 -0.11183 0.18904 0.000001000.00000 94 D45 0.00050 0.00290 0.000001000.00000 95 D46 -0.05981 0.03423 0.000001000.00000 96 D47 0.04521 -0.12602 0.000001000.00000 97 D48 0.10045 -0.05856 0.000001000.00000 RFO step: Lambda0=1.446812080D-10 Lambda=-1.23999586D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00750718 RMS(Int)= 0.00003842 Iteration 2 RMS(Cart)= 0.00004090 RMS(Int)= 0.00001351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61341 0.00011 0.00000 0.00013 0.00013 2.61354 R2 4.29813 0.00006 0.00000 -0.00419 -0.00419 4.29394 R3 2.05466 0.00000 0.00000 0.00005 0.00005 2.05470 R4 2.04871 -0.00008 0.00000 -0.00019 -0.00019 2.04852 R5 2.65718 0.00082 0.00000 0.00204 0.00205 2.65923 R6 2.05820 0.00000 0.00000 -0.00011 -0.00011 2.05809 R7 2.61363 0.00006 0.00000 -0.00002 -0.00002 2.61361 R8 2.05810 0.00000 0.00000 -0.00002 -0.00002 2.05808 R9 4.28998 -0.00003 0.00000 0.00413 0.00411 4.29409 R10 2.05464 0.00003 0.00000 0.00008 0.00008 2.05473 R11 2.04710 0.00049 0.00000 0.00141 0.00142 2.04852 R12 2.61909 0.00010 0.00000 0.00008 0.00008 2.61916 R13 2.05325 -0.00015 0.00000 -0.00046 -0.00046 2.05280 R14 2.04888 0.00003 0.00000 -0.00011 -0.00011 2.04877 R15 2.05269 0.00003 0.00000 0.00007 0.00007 2.05276 R16 2.04894 -0.00008 0.00000 -0.00014 -0.00014 2.04880 R17 4.50096 -0.00002 0.00000 -0.00457 -0.00455 4.49641 A1 1.78620 -0.00001 0.00000 -0.00096 -0.00096 1.78524 A2 2.09465 -0.00003 0.00000 0.00032 0.00032 2.09497 A3 2.10600 0.00005 0.00000 -0.00015 -0.00015 2.10585 A4 1.82356 0.00002 0.00000 -0.00003 -0.00002 1.82354 A5 1.47498 0.00002 0.00000 0.00199 0.00199 1.47696 A6 1.99878 -0.00003 0.00000 -0.00057 -0.00057 1.99821 A7 2.13116 -0.00011 0.00000 -0.00128 -0.00129 2.12988 A8 2.07045 0.00004 0.00000 0.00073 0.00074 2.07119 A9 2.05739 0.00007 0.00000 0.00051 0.00051 2.05790 A10 2.12940 -0.00005 0.00000 0.00038 0.00037 2.12978 A11 2.05807 0.00004 0.00000 -0.00012 -0.00012 2.05795 A12 2.07142 0.00000 0.00000 -0.00023 -0.00022 2.07120 A13 1.78422 -0.00001 0.00000 0.00113 0.00113 1.78535 A14 2.09578 -0.00003 0.00000 -0.00096 -0.00096 2.09482 A15 2.10488 0.00002 0.00000 0.00110 0.00110 2.10598 A16 1.82439 -0.00001 0.00000 -0.00085 -0.00085 1.82354 A17 1.47848 -0.00001 0.00000 -0.00113 -0.00115 1.47733 A18 1.99774 0.00002 0.00000 0.00029 0.00029 1.99803 A19 1.90374 0.00008 0.00000 0.00059 0.00054 1.90428 A20 1.58160 0.00001 0.00000 0.00268 0.00268 1.58428 A21 1.59899 -0.00009 0.00000 -0.00499 -0.00496 1.59403 A22 2.09545 -0.00007 0.00000 -0.00131 -0.00130 2.09415 A23 2.09318 0.00009 0.00000 0.00198 0.00197 2.09516 A24 2.01002 -0.00002 0.00000 0.00003 0.00003 2.01005 A25 1.90501 0.00003 0.00000 -0.00038 -0.00044 1.90458 A26 1.58640 0.00002 0.00000 -0.00231 -0.00229 1.58411 A27 1.58907 -0.00002 0.00000 0.00447 0.00449 1.59356 A28 2.09412 -0.00004 0.00000 0.00017 0.00017 2.09430 A29 2.09533 0.00005 0.00000 -0.00008 -0.00008 2.09525 A30 2.01082 -0.00003 0.00000 -0.00089 -0.00089 2.00994 A31 1.48173 -0.00011 0.00000 0.00631 0.00629 1.48802 A32 1.38034 0.00010 0.00000 0.00317 0.00313 1.38347 D1 -1.00775 0.00001 0.00000 -0.00254 -0.00252 -1.01028 D2 1.89424 0.00001 0.00000 -0.00263 -0.00262 1.89162 D3 -3.01425 0.00001 0.00000 -0.00195 -0.00195 -3.01620 D4 -0.11226 0.00000 0.00000 -0.00204 -0.00204 -0.11430 D5 0.57892 0.00004 0.00000 -0.00078 -0.00078 0.57814 D6 -2.80227 0.00003 0.00000 -0.00087 -0.00087 -2.80314 D7 0.84800 0.00009 0.00000 0.01527 0.01527 0.86327 D8 2.98274 0.00007 0.00000 0.01439 0.01439 2.99713 D9 -1.28917 0.00004 0.00000 0.01356 0.01355 -1.27562 D10 3.04414 0.00006 0.00000 0.01516 0.01516 3.05929 D11 -1.10431 0.00004 0.00000 0.01428 0.01428 -1.09003 D12 0.90696 0.00001 0.00000 0.01344 0.01344 0.92041 D13 -1.25039 0.00004 0.00000 0.01504 0.01504 -1.23535 D14 0.88435 0.00002 0.00000 0.01416 0.01417 0.89851 D15 2.89562 -0.00001 0.00000 0.01333 0.01333 2.90895 D16 0.00246 0.00000 0.00000 -0.00242 -0.00241 0.00004 D17 2.90581 -0.00002 0.00000 -0.00227 -0.00228 2.90353 D18 -2.90124 0.00001 0.00000 -0.00236 -0.00235 -2.90359 D19 0.00211 -0.00001 0.00000 -0.00222 -0.00222 -0.00011 D20 1.01229 -0.00002 0.00000 -0.00199 -0.00201 1.01028 D21 3.01895 -0.00006 0.00000 -0.00272 -0.00274 3.01621 D22 -0.57709 -0.00001 0.00000 -0.00158 -0.00158 -0.57867 D23 -1.88930 0.00000 0.00000 -0.00215 -0.00216 -1.89146 D24 0.11735 -0.00004 0.00000 -0.00288 -0.00289 0.11446 D25 2.80449 0.00001 0.00000 -0.00174 -0.00173 2.80277 D26 -0.87743 -0.00005 0.00000 0.01423 0.01423 -0.86320 D27 -3.01130 0.00001 0.00000 0.01440 0.01439 -2.99691 D28 1.26131 0.00003 0.00000 0.01439 0.01440 1.27571 D29 -3.07428 -0.00001 0.00000 0.01517 0.01516 -3.05912 D30 1.07504 0.00005 0.00000 0.01533 0.01532 1.09036 D31 -0.93554 0.00007 0.00000 0.01533 0.01533 -0.92021 D32 1.22047 -0.00003 0.00000 0.01516 0.01516 1.23562 D33 -0.91340 0.00003 0.00000 0.01532 0.01532 -0.89809 D34 -2.92398 0.00005 0.00000 0.01532 0.01532 -2.90866 D35 2.13535 -0.00005 0.00000 -0.00385 -0.00389 2.13146 D36 -1.43672 -0.00001 0.00000 -0.00309 -0.00311 -1.43984 D37 0.01593 -0.00002 0.00000 -0.01598 -0.01598 -0.00005 D38 -1.77610 -0.00005 0.00000 -0.01292 -0.01291 -1.78900 D39 1.81188 0.00001 0.00000 -0.01067 -0.01067 1.80121 D40 1.80173 0.00002 0.00000 -0.01286 -0.01289 1.78884 D41 0.00970 -0.00001 0.00000 -0.00980 -0.00981 -0.00011 D42 -2.68551 0.00004 0.00000 -0.00755 -0.00758 -2.69309 D43 -1.79056 0.00000 0.00000 -0.01109 -0.01109 -1.80165 D44 2.70060 -0.00003 0.00000 -0.00803 -0.00801 2.69259 D45 0.00539 0.00002 0.00000 -0.00578 -0.00578 -0.00039 D46 -1.59106 -0.00001 0.00000 -0.00630 -0.00629 -1.59736 D47 1.98076 -0.00001 0.00000 -0.00850 -0.00851 1.97225 D48 -0.87588 0.00004 0.00000 0.01338 0.01340 -0.86248 Item Value Threshold Converged? Maximum Force 0.000824 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.024578 0.001800 NO RMS Displacement 0.007506 0.001200 NO Predicted change in Energy=-6.234227D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.892952 -1.267005 -0.012502 2 6 0 1.834727 -2.017778 1.147547 3 6 0 1.853479 -3.424716 1.127786 4 6 0 1.931310 -4.140701 -0.052965 5 6 0 3.858692 -3.357929 -0.967280 6 6 0 3.840089 -1.972193 -0.947656 7 1 0 1.994100 -0.185866 0.043489 8 1 0 1.440372 -1.629131 -0.928557 9 1 0 2.000144 -1.519106 2.101532 10 1 0 2.032581 -3.945441 2.067405 11 1 0 2.061248 -5.219917 -0.027264 12 1 0 1.468565 -3.765442 -0.958597 13 1 0 3.653836 -3.890614 -1.891571 14 1 0 4.453370 -3.903099 -0.243022 15 1 0 3.620781 -1.419120 -1.856504 16 1 0 4.419888 -1.431891 -0.207828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383026 0.000000 3 C 2.440806 1.407202 0.000000 4 C 2.874237 2.440771 1.383064 0.000000 5 C 3.024517 3.219462 2.900800 2.272334 0.000000 6 C 2.272256 2.900591 3.219302 3.024291 1.386000 7 H 1.087302 2.144818 3.418425 3.956509 3.815801 8 H 1.084030 2.148666 2.761038 2.704749 2.972963 9 H 2.131709 1.089093 2.145004 3.394018 4.031511 10 H 3.394043 2.145034 1.089089 2.131748 3.590148 11 H 3.956521 3.418361 2.144774 1.087314 2.753440 12 H 2.705068 2.761204 2.148778 1.084030 2.424634 13 H 3.676268 4.006609 3.546106 2.531820 1.086293 14 H 3.682102 3.513604 2.977818 2.540347 1.084160 15 H 2.531576 3.545801 4.006465 3.676149 2.146230 16 H 2.539832 2.977140 3.513072 3.681665 2.145072 6 7 8 9 10 6 C 0.000000 7 H 2.753363 0.000000 8 H 2.424189 1.826061 0.000000 9 H 3.590019 2.452164 3.083324 0.000000 10 H 4.031300 4.269908 3.832986 2.426792 0.000000 11 H 3.815640 5.034996 3.753873 4.269837 2.452091 12 H 2.973212 3.754161 2.136708 3.833144 3.083374 13 H 2.146160 4.497148 3.307737 4.929871 4.278430 14 H 2.144999 4.466309 3.836540 4.147129 3.346652 15 H 1.086273 2.788723 2.378944 4.278144 4.929679 16 H 1.084177 2.738646 3.071785 3.346029 4.146547 11 12 13 14 15 11 H 0.000000 12 H 1.825966 0.000000 13 H 2.789091 2.379395 0.000000 14 H 2.739126 3.072468 1.832246 0.000000 15 H 4.497146 3.308096 2.471964 3.076797 0.000000 16 H 4.465975 3.836590 3.076873 2.471686 1.832176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447167 -1.437066 0.489447 2 6 0 -1.323185 -0.703380 -0.289692 3 6 0 -1.322977 0.703823 -0.289710 4 6 0 -0.446629 1.437171 0.489444 5 6 0 1.577131 0.692760 -0.227321 6 6 0 1.576718 -0.693240 -0.227323 7 1 0 -0.394523 -2.517450 0.378873 8 1 0 -0.126070 -1.068211 1.456899 9 1 0 -1.871422 -1.213079 -1.080747 10 1 0 -1.870958 1.213713 -1.080812 11 1 0 -0.393705 2.517546 0.378809 12 1 0 -0.125927 1.068497 1.457096 13 1 0 2.075843 1.235530 0.570627 14 1 0 1.474681 1.235585 -1.160191 15 1 0 2.075145 -1.236433 0.570487 16 1 0 1.473586 -1.236100 -1.160118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3410005 3.4571838 2.2550140 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 223.9749951589 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: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000221 -0.000015 -0.001042 Ang= 0.12 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) = -234.543896501 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 -0.000010266 -0.000016421 -0.000029137 2 6 0.000005485 -0.000005442 0.000020819 3 6 0.000019263 0.000010368 -0.000035138 4 6 -0.000011833 -0.000026460 0.000008254 5 6 -0.000019737 0.000056758 -0.000017078 6 6 0.000013464 -0.000022259 0.000007654 7 1 0.000004012 0.000000567 0.000002880 8 1 -0.000022627 0.000015889 0.000010990 9 1 -0.000002377 0.000003724 -0.000001671 10 1 -0.000002024 -0.000001800 -0.000001171 11 1 0.000008875 0.000002285 0.000002336 12 1 -0.000005370 0.000007759 0.000007321 13 1 0.000011997 0.000001572 0.000006991 14 1 -0.000005534 -0.000026052 0.000021452 15 1 0.000004980 -0.000005324 -0.000008611 16 1 0.000011692 0.000004835 0.000004109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056758 RMS 0.000015692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028830 RMS 0.000008373 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 17 18 20 21 22 23 24 25 26 27 28 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03297 0.00141 0.00714 0.00826 0.01269 Eigenvalues --- 0.01448 0.01665 0.01850 0.02122 0.02327 Eigenvalues --- 0.02618 0.02837 0.03120 0.03850 0.04265 Eigenvalues --- 0.04815 0.05195 0.05441 0.05521 0.05882 Eigenvalues --- 0.06101 0.07379 0.09305 0.10252 0.12589 Eigenvalues --- 0.12712 0.14662 0.16043 0.27598 0.31494 Eigenvalues --- 0.32266 0.32818 0.33253 0.34391 0.34977 Eigenvalues --- 0.35187 0.35474 0.36305 0.36351 0.54782 Eigenvalues --- 0.57064 0.619081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D44 D5 D22 1 0.58630 0.52228 0.18881 -0.18599 0.18117 D25 D42 D6 A31 A17 1 0.16840 -0.16295 -0.15789 0.14967 -0.14242 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02774 -0.07336 0.00000 -0.03297 2 R2 -0.50200 0.58630 0.00000 0.00141 3 R3 0.00298 0.00104 0.00000 0.00714 4 R4 0.00337 -0.00036 0.00001 0.00826 5 R5 -0.03330 0.06148 0.00000 0.01269 6 R6 0.00015 0.00057 0.00000 0.01448 7 R7 0.01990 -0.06950 0.00000 0.01665 8 R8 0.00015 -0.00023 0.00000 0.01850 9 R9 -0.29504 0.52228 0.00000 0.02122 10 R10 0.00298 -0.00028 -0.00001 0.02327 11 R11 -0.00801 0.00010 0.00001 0.02618 12 R12 0.05584 -0.09320 0.00000 0.02837 13 R13 -0.01283 -0.01045 0.00000 0.03120 14 R14 0.00143 -0.00454 0.00000 0.03850 15 R15 0.00111 0.00019 0.00001 0.04265 16 R16 0.00142 -0.00525 0.00001 0.04815 17 R17 -0.10582 0.07341 0.00001 0.05195 18 A1 0.02832 -0.02893 0.00001 0.05441 19 A2 0.04468 0.02286 0.00000 0.05521 20 A3 -0.01450 0.03113 -0.00001 0.05882 21 A4 -0.02620 -0.00088 0.00001 0.06101 22 A5 0.07739 -0.13118 0.00000 0.07379 23 A6 -0.06898 0.01403 0.00001 0.09305 24 A7 0.05780 0.02650 0.00005 0.10252 25 A8 -0.03543 -0.00303 -0.00001 0.12589 26 A9 -0.02173 -0.01719 0.00001 0.12712 27 A10 0.05042 0.03846 -0.00003 0.14662 28 A11 -0.02420 -0.01988 -0.00001 0.16043 29 A12 -0.02277 -0.01534 0.00000 0.27598 30 A13 -0.01683 -0.00817 -0.00001 0.31494 31 A14 -0.07307 0.01501 0.00001 0.32266 32 A15 -0.04694 0.03854 0.00001 0.32818 33 A16 0.04844 0.01411 0.00000 0.33253 34 A17 0.08674 -0.14242 0.00002 0.34391 35 A18 0.07568 0.00340 -0.00001 0.34977 36 A19 0.03402 -0.02273 0.00000 0.35187 37 A20 0.02742 -0.06165 0.00001 0.35474 38 A21 0.03830 -0.06563 0.00000 0.36305 39 A22 -0.02844 0.03582 0.00000 0.36351 40 A23 -0.00266 0.01556 0.00000 0.54782 41 A24 -0.01235 0.01262 -0.00002 0.57064 42 A25 0.07368 -0.01183 -0.00003 0.61908 43 A26 0.01912 -0.09215 0.000001000.00000 44 A27 0.00374 -0.07213 0.000001000.00000 45 A28 -0.03607 0.05133 0.000001000.00000 46 A29 0.00414 0.02113 0.000001000.00000 47 A30 -0.01127 0.00110 0.000001000.00000 48 A31 -0.06418 0.14967 0.000001000.00000 49 A32 -0.00145 0.06687 0.000001000.00000 50 D1 0.11136 -0.02043 0.000001000.00000 51 D2 0.11110 0.00767 0.000001000.00000 52 D3 0.10076 -0.00958 0.000001000.00000 53 D4 0.10050 0.01852 0.000001000.00000 54 D5 0.21663 -0.18599 0.000001000.00000 55 D6 0.21637 -0.15789 0.000001000.00000 56 D7 -0.11432 -0.01454 0.000001000.00000 57 D8 -0.12813 -0.00023 0.000001000.00000 58 D9 -0.13870 -0.00386 0.000001000.00000 59 D10 -0.06233 -0.00290 0.000001000.00000 60 D11 -0.07615 0.01141 0.000001000.00000 61 D12 -0.08672 0.00778 0.000001000.00000 62 D13 -0.11525 -0.02001 0.000001000.00000 63 D14 -0.12906 -0.00570 0.000001000.00000 64 D15 -0.13964 -0.00932 0.000001000.00000 65 D16 -0.02603 0.01909 0.000001000.00000 66 D17 -0.01294 0.03228 0.000001000.00000 67 D18 -0.02386 -0.01060 0.000001000.00000 68 D19 -0.01077 0.00259 0.000001000.00000 69 D20 -0.11406 0.01637 0.000001000.00000 70 D21 -0.10254 0.03578 0.000001000.00000 71 D22 -0.19605 0.18117 0.000001000.00000 72 D23 -0.12716 0.00360 0.000001000.00000 73 D24 -0.11564 0.02302 0.000001000.00000 74 D25 -0.20915 0.16840 0.000001000.00000 75 D26 0.08663 0.01996 0.000001000.00000 76 D27 0.09801 0.01224 0.000001000.00000 77 D28 0.10850 0.00328 0.000001000.00000 78 D29 0.15506 0.00048 0.000001000.00000 79 D30 0.16644 -0.00724 0.000001000.00000 80 D31 0.17693 -0.01620 0.000001000.00000 81 D32 0.05540 0.03112 0.000001000.00000 82 D33 0.06678 0.02340 0.000001000.00000 83 D34 0.07727 0.01444 0.000001000.00000 84 D35 0.01837 -0.11193 0.000001000.00000 85 D36 -0.10474 0.02811 0.000001000.00000 86 D37 0.01403 0.00026 0.000001000.00000 87 D38 -0.04171 0.09870 0.000001000.00000 88 D39 0.07053 -0.08791 0.000001000.00000 89 D40 0.05734 -0.07478 0.000001000.00000 90 D41 0.00160 0.02366 0.000001000.00000 91 D42 0.11384 -0.16295 0.000001000.00000 92 D43 -0.05572 0.09036 0.000001000.00000 93 D44 -0.11146 0.18881 0.000001000.00000 94 D45 0.00078 0.00219 0.000001000.00000 95 D46 -0.06001 0.03302 0.000001000.00000 96 D47 0.04513 -0.12479 0.000001000.00000 97 D48 0.09925 -0.05726 0.000001000.00000 RFO step: Lambda0=2.160600865D-11 Lambda=-5.58118035D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013613 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61354 0.00001 0.00000 0.00003 0.00003 2.61357 R2 4.29394 0.00002 0.00000 -0.00014 -0.00014 4.29380 R3 2.05470 0.00000 0.00000 0.00000 0.00000 2.05471 R4 2.04852 -0.00001 0.00000 0.00000 0.00000 2.04852 R5 2.65923 0.00000 0.00000 -0.00003 -0.00003 2.65920 R6 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R7 2.61361 -0.00002 0.00000 -0.00003 -0.00003 2.61359 R8 2.05808 0.00000 0.00000 0.00001 0.00001 2.05808 R9 4.29409 -0.00001 0.00000 0.00014 0.00014 4.29423 R10 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05472 R11 2.04852 0.00000 0.00000 0.00002 0.00002 2.04854 R12 2.61916 -0.00002 0.00000 -0.00004 -0.00004 2.61912 R13 2.05280 0.00000 0.00000 -0.00003 -0.00003 2.05277 R14 2.04877 0.00002 0.00000 0.00004 0.00004 2.04881 R15 2.05276 0.00000 0.00000 0.00001 0.00001 2.05277 R16 2.04880 0.00001 0.00000 0.00002 0.00002 2.04881 R17 4.49641 0.00000 0.00000 0.00023 0.00023 4.49663 A1 1.78524 -0.00002 0.00000 -0.00009 -0.00009 1.78515 A2 2.09497 0.00000 0.00000 -0.00005 -0.00005 2.09492 A3 2.10585 0.00000 0.00000 -0.00001 -0.00001 2.10584 A4 1.82354 0.00000 0.00000 -0.00006 -0.00006 1.82348 A5 1.47696 0.00003 0.00000 0.00034 0.00034 1.47730 A6 1.99821 0.00000 0.00000 -0.00001 -0.00001 1.99820 A7 2.12988 0.00000 0.00000 -0.00002 -0.00002 2.12986 A8 2.07119 0.00000 0.00000 -0.00002 -0.00002 2.07117 A9 2.05790 0.00001 0.00000 0.00002 0.00002 2.05792 A10 2.12978 0.00001 0.00000 0.00007 0.00007 2.12984 A11 2.05795 0.00000 0.00000 -0.00002 -0.00002 2.05793 A12 2.07120 -0.00001 0.00000 -0.00005 -0.00005 2.07115 A13 1.78535 -0.00002 0.00000 -0.00020 -0.00020 1.78515 A14 2.09482 0.00001 0.00000 0.00005 0.00005 2.09487 A15 2.10598 -0.00001 0.00000 -0.00004 -0.00004 2.10594 A16 1.82354 0.00000 0.00000 -0.00002 -0.00002 1.82352 A17 1.47733 0.00001 0.00000 0.00001 0.00001 1.47735 A18 1.99803 0.00000 0.00000 0.00008 0.00008 1.99811 A19 1.90428 0.00001 0.00000 0.00008 0.00008 1.90436 A20 1.58428 0.00000 0.00000 -0.00001 -0.00001 1.58427 A21 1.59403 -0.00002 0.00000 -0.00033 -0.00033 1.59370 A22 2.09415 0.00000 0.00000 0.00009 0.00009 2.09424 A23 2.09516 0.00001 0.00000 0.00009 0.00009 2.09525 A24 2.01005 0.00000 0.00000 -0.00009 -0.00009 2.00997 A25 1.90458 -0.00001 0.00000 -0.00005 -0.00005 1.90452 A26 1.58411 0.00001 0.00000 0.00015 0.00015 1.58427 A27 1.59356 0.00000 0.00000 0.00006 0.00006 1.59362 A28 2.09430 -0.00001 0.00000 -0.00006 -0.00006 2.09424 A29 2.09525 0.00000 0.00000 -0.00003 -0.00003 2.09522 A30 2.00994 0.00000 0.00000 0.00002 0.00002 2.00996 A31 1.48802 -0.00001 0.00000 -0.00006 -0.00006 1.48796 A32 1.38347 0.00000 0.00000 -0.00002 -0.00002 1.38345 D1 -1.01028 -0.00001 0.00000 -0.00016 -0.00016 -1.01044 D2 1.89162 -0.00001 0.00000 -0.00022 -0.00022 1.89140 D3 -3.01620 0.00000 0.00000 0.00001 0.00001 -3.01619 D4 -0.11430 0.00000 0.00000 -0.00005 -0.00005 -0.11435 D5 0.57814 0.00001 0.00000 0.00018 0.00018 0.57832 D6 -2.80314 0.00001 0.00000 0.00012 0.00012 -2.80302 D7 0.86327 0.00001 0.00000 0.00012 0.00012 0.86339 D8 2.99713 0.00000 0.00000 0.00011 0.00011 2.99724 D9 -1.27562 0.00000 0.00000 0.00014 0.00014 -1.27548 D10 3.05929 0.00000 0.00000 -0.00001 -0.00001 3.05929 D11 -1.09003 -0.00001 0.00000 -0.00002 -0.00002 -1.09005 D12 0.92041 0.00000 0.00000 0.00001 0.00001 0.92042 D13 -1.23535 0.00000 0.00000 0.00006 0.00006 -1.23529 D14 0.89851 0.00000 0.00000 0.00005 0.00005 0.89857 D15 2.90895 0.00000 0.00000 0.00008 0.00008 2.90903 D16 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D17 2.90353 0.00000 0.00000 -0.00002 -0.00002 2.90351 D18 -2.90359 0.00000 0.00000 0.00006 0.00006 -2.90353 D19 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D20 1.01028 0.00001 0.00000 0.00002 0.00002 1.01030 D21 3.01621 -0.00001 0.00000 -0.00013 -0.00013 3.01608 D22 -0.57867 0.00001 0.00000 0.00013 0.00013 -0.57854 D23 -1.89146 0.00000 0.00000 0.00003 0.00003 -1.89144 D24 0.11446 -0.00001 0.00000 -0.00012 -0.00012 0.11434 D25 2.80277 0.00001 0.00000 0.00014 0.00014 2.80291 D26 -0.86320 0.00000 0.00000 0.00001 0.00001 -0.86319 D27 -2.99691 0.00000 0.00000 -0.00010 -0.00010 -2.99701 D28 1.27571 0.00000 0.00000 -0.00001 -0.00001 1.27570 D29 -3.05912 0.00000 0.00000 0.00006 0.00006 -3.05906 D30 1.09036 0.00000 0.00000 -0.00005 -0.00005 1.09031 D31 -0.92021 0.00001 0.00000 0.00004 0.00004 -0.92017 D32 1.23562 -0.00001 0.00000 -0.00003 -0.00003 1.23559 D33 -0.89809 -0.00001 0.00000 -0.00014 -0.00014 -0.89823 D34 -2.90866 0.00000 0.00000 -0.00005 -0.00005 -2.90870 D35 2.13146 -0.00001 0.00000 -0.00020 -0.00020 2.13126 D36 -1.43984 0.00000 0.00000 0.00004 0.00004 -1.43980 D37 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D38 -1.78900 -0.00001 0.00000 -0.00017 -0.00017 -1.78918 D39 1.80121 0.00000 0.00000 -0.00002 -0.00002 1.80119 D40 1.78884 0.00000 0.00000 0.00004 0.00004 1.78888 D41 -0.00011 0.00000 0.00000 -0.00009 -0.00009 -0.00020 D42 -2.69309 0.00000 0.00000 0.00006 0.00006 -2.69302 D43 -1.80165 0.00000 0.00000 0.00026 0.00026 -1.80139 D44 2.69259 0.00000 0.00000 0.00013 0.00013 2.69272 D45 -0.00039 0.00001 0.00000 0.00029 0.00029 -0.00010 D46 -1.59736 -0.00001 0.00000 -0.00008 -0.00008 -1.59744 D47 1.97225 -0.00002 0.00000 -0.00034 -0.00034 1.97191 D48 -0.86248 0.00000 0.00000 -0.00012 -0.00012 -0.86260 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-2.789508D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 1.3398 1.5011 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2723 6.8527 1.5525 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0873 1.0858 1.1 -DE/DX = 0.0 ! ! R4 R(1,8) 1.084 1.0872 1.1 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4072 1.4714 1.3325 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0891 1.0897 1.0899 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3831 1.3398 1.5011 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0891 1.0897 1.0899 -DE/DX = 0.0 ! ! R9 R(4,5) 2.2723 4.1908 1.5526 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0873 1.0858 1.1 -DE/DX = 0.0 ! ! R11 R(4,12) 1.084 1.0872 1.1 -DE/DX = 0.0 ! ! R12 R(5,6) 1.386 1.3259 1.5617 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0863 1.0983 1.0951 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0842 1.0983 1.0951 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0863 1.0983 1.0951 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0842 1.0983 1.0951 -DE/DX = 0.0 ! ! R17 R(12,13) 2.3794 3.4746 2.2592 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.2868 77.0164 116.2846 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0327 121.1749 108.2032 -DE/DX = 0.0 ! ! A3 A(2,1,8) 120.6562 122.5129 108.2007 -DE/DX = 0.0 ! ! A4 A(6,1,7) 104.4813 146.6025 109.5307 -DE/DX = 0.0 ! ! A5 A(6,1,8) 84.6238 54.0227 109.5219 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.4888 116.3123 104.4343 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0329 127.2785 124.9899 -DE/DX = 0.0 ! ! A8 A(1,2,9) 118.6703 117.8715 115.7782 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.909 114.85 119.2319 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.0272 127.2785 124.9898 -DE/DX = 0.0 ! ! A11 A(2,3,10) 117.912 114.85 119.2318 -DE/DX = 0.0 ! ! A12 A(4,3,10) 118.6711 117.8715 115.7784 -DE/DX = 0.0 ! ! A13 A(3,4,5) 102.2931 138.2658 116.2846 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.0245 121.1749 108.1994 -DE/DX = 0.0 ! ! A15 A(3,4,12) 120.6636 122.5129 108.2048 -DE/DX = 0.0 ! ! A16 A(5,4,11) 104.4812 74.5605 109.524 -DE/DX = 0.0 ! ! A17 A(5,4,12) 84.645 58.7053 109.5282 -DE/DX = 0.0 ! ! A18 A(11,4,12) 114.4785 116.3123 104.4342 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.1069 106.2055 118.7255 -DE/DX = 0.0 ! ! A20 A(4,5,13) 90.7727 75.6262 108.0313 -DE/DX = 0.0 ! ! A21 A(4,5,14) 91.3311 86.9364 108.0338 -DE/DX = 0.0 ! ! A22 A(6,5,13) 119.9862 122.7159 108.0842 -DE/DX = 0.0 ! ! A23 A(6,5,14) 120.0435 122.718 108.092 -DE/DX = 0.0 ! ! A24 A(13,5,14) 115.1676 114.5661 105.0588 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.1242 45.4311 118.7255 -DE/DX = 0.0 ! ! A26 A(1,6,15) 90.763 123.9548 108.0333 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.3044 101.5407 108.032 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.9943 122.718 108.0898 -DE/DX = 0.0 ! ! A29 A(5,6,16) 120.0491 122.7159 108.0862 -DE/DX = 0.0 ! ! A30 A(15,6,16) 115.161 114.5661 105.0586 -DE/DX = 0.0 ! ! A31 A(4,12,13) 85.2573 115.2966 70.5884 -DE/DX = 0.0 ! ! A32 A(5,13,12) 79.2671 95.5027 71.8509 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.8845 30.4709 0.0507 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 108.3819 -149.5291 -179.9507 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -172.8154 -179.9999 -123.6546 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -6.549 0.0 56.344 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 33.1253 0.0 123.7424 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -160.6083 180.0 -56.259 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 49.4615 -158.4146 -0.0952 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 171.7227 -53.8561 123.3271 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -73.0877 76.6137 -123.5113 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 175.2846 73.6048 122.9211 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) -62.4541 178.1633 -113.6566 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 52.7354 -51.3669 -0.495 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -70.7802 -10.3134 -123.101 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 51.4811 94.2452 0.3213 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 166.6706 -135.285 113.4829 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0025 0.0004 0.0105 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 166.3599 -179.9996 179.9999 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) -166.3637 -179.9996 -179.9881 -DE/DX = 0.0 ! ! D19 D(9,2,3,10) -0.0063 0.0005 0.0013 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 57.8849 -77.8294 -0.0233 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 172.8161 -179.9999 123.6702 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -33.1554 0.0 -123.7267 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) -108.373 102.1705 179.987 -DE/DX = 0.0 ! ! D24 D(10,3,4,11) 6.5583 0.0 -56.3195 -DE/DX = 0.0 ! ! D25 D(10,3,4,12) 160.5868 180.0 56.2836 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -49.4577 -80.4744 -0.0261 -DE/DX = 0.0 ! ! D27 D(3,4,5,13) -171.7101 159.0916 -123.4389 -DE/DX = 0.0 ! ! D28 D(3,4,5,14) 73.0927 42.7637 123.3996 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -175.2744 39.3362 -123.0319 -DE/DX = 0.0 ! ! D30 D(11,4,5,13) 62.4731 -81.0979 113.5554 -DE/DX = 0.0 ! ! D31 D(11,4,5,14) -52.7241 162.5743 0.3938 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) 70.7959 174.2503 122.9905 -DE/DX = 0.0 ! ! D33 D(12,4,5,13) -51.4566 53.8163 -0.4223 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -166.6538 -62.5116 -113.5839 -DE/DX = 0.0 ! ! D35 D(3,4,12,13) 122.1238 -146.266 127.887 -DE/DX = 0.0 ! ! D36 D(11,4,12,13) -82.4966 33.734 -117.0162 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -0.003 24.324 0.0845 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -102.5023 -83.0754 -123.3098 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 103.2015 96.926 123.4739 -DE/DX = 0.0 ! ! D40 D(13,5,6,1) 102.4929 107.3991 123.4711 -DE/DX = 0.0 ! ! D41 D(13,5,6,15) -0.0064 -0.0002 0.0768 -DE/DX = 0.0 ! ! D42 D(13,5,6,16) -154.3025 -179.9988 -113.1395 -DE/DX = 0.0 ! ! D43 D(14,5,6,1) -103.2268 -72.6004 -123.3123 -DE/DX = 0.0 ! ! D44 D(14,5,6,15) 154.2739 -179.9998 113.2934 -DE/DX = 0.0 ! ! D45 D(14,5,6,16) -0.0222 0.0016 0.0771 -DE/DX = 0.0 ! ! D46 D(6,5,13,12) -91.5219 -112.7632 -129.4389 -DE/DX = 0.0 ! ! D47 D(14,5,13,12) 113.0016 67.2364 115.3373 -DE/DX = 0.0 ! ! D48 D(4,12,13,5) -49.4164 63.5596 -0.2902 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.892952 -1.267005 -0.012502 2 6 0 1.834727 -2.017778 1.147547 3 6 0 1.853479 -3.424716 1.127786 4 6 0 1.931310 -4.140701 -0.052965 5 6 0 3.858692 -3.357929 -0.967280 6 6 0 3.840089 -1.972193 -0.947656 7 1 0 1.994100 -0.185866 0.043489 8 1 0 1.440372 -1.629131 -0.928557 9 1 0 2.000144 -1.519106 2.101532 10 1 0 2.032581 -3.945441 2.067405 11 1 0 2.061248 -5.219917 -0.027264 12 1 0 1.468565 -3.765442 -0.958597 13 1 0 3.653836 -3.890614 -1.891571 14 1 0 4.453370 -3.903099 -0.243022 15 1 0 3.620781 -1.419120 -1.856504 16 1 0 4.419888 -1.431891 -0.207828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383026 0.000000 3 C 2.440806 1.407202 0.000000 4 C 2.874237 2.440771 1.383064 0.000000 5 C 3.024517 3.219462 2.900800 2.272334 0.000000 6 C 2.272256 2.900591 3.219302 3.024291 1.386000 7 H 1.087302 2.144818 3.418425 3.956509 3.815801 8 H 1.084030 2.148666 2.761038 2.704749 2.972963 9 H 2.131709 1.089093 2.145004 3.394018 4.031511 10 H 3.394043 2.145034 1.089089 2.131748 3.590148 11 H 3.956521 3.418361 2.144774 1.087314 2.753440 12 H 2.705068 2.761204 2.148778 1.084030 2.424634 13 H 3.676268 4.006609 3.546106 2.531820 1.086293 14 H 3.682102 3.513604 2.977818 2.540347 1.084160 15 H 2.531576 3.545801 4.006465 3.676149 2.146230 16 H 2.539832 2.977140 3.513072 3.681665 2.145072 6 7 8 9 10 6 C 0.000000 7 H 2.753363 0.000000 8 H 2.424189 1.826061 0.000000 9 H 3.590019 2.452164 3.083324 0.000000 10 H 4.031300 4.269908 3.832986 2.426792 0.000000 11 H 3.815640 5.034996 3.753873 4.269837 2.452091 12 H 2.973212 3.754161 2.136708 3.833144 3.083374 13 H 2.146160 4.497148 3.307737 4.929871 4.278430 14 H 2.144999 4.466309 3.836540 4.147129 3.346652 15 H 1.086273 2.788723 2.378944 4.278144 4.929679 16 H 1.084177 2.738646 3.071785 3.346029 4.146547 11 12 13 14 15 11 H 0.000000 12 H 1.825966 0.000000 13 H 2.789091 2.379395 0.000000 14 H 2.739126 3.072468 1.832246 0.000000 15 H 4.497146 3.308096 2.471964 3.076797 0.000000 16 H 4.465975 3.836590 3.076873 2.471686 1.832176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447167 -1.437066 0.489447 2 6 0 -1.323185 -0.703380 -0.289692 3 6 0 -1.322977 0.703823 -0.289710 4 6 0 -0.446629 1.437171 0.489444 5 6 0 1.577131 0.692760 -0.227321 6 6 0 1.576718 -0.693240 -0.227323 7 1 0 -0.394523 -2.517450 0.378873 8 1 0 -0.126070 -1.068211 1.456899 9 1 0 -1.871422 -1.213079 -1.080747 10 1 0 -1.870958 1.213713 -1.080812 11 1 0 -0.393705 2.517546 0.378809 12 1 0 -0.125927 1.068497 1.457096 13 1 0 2.075843 1.235530 0.570627 14 1 0 1.474681 1.235585 -1.160191 15 1 0 2.075145 -1.236433 0.570487 16 1 0 1.473586 -1.236100 -1.160118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3410005 3.4571838 2.2550140 ********************************************************************** 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 -- -10.18529 -10.18528 -10.18099 -10.18040 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57584 -0.51483 -0.48498 -0.45844 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39987 -0.36128 -0.35002 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22108 -0.21897 Alpha virt. eigenvalues -- -0.00860 0.01957 0.09611 0.10980 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15218 0.17256 0.20356 Alpha virt. eigenvalues -- 0.20553 0.23970 0.25002 0.29349 0.32425 Alpha virt. eigenvalues -- 0.36492 0.43183 0.46599 0.50500 0.52398 Alpha virt. eigenvalues -- 0.55563 0.57719 0.58424 0.61579 0.62705 Alpha virt. eigenvalues -- 0.64312 0.65787 0.67235 0.67543 0.73022 Alpha virt. eigenvalues -- 0.74530 0.82098 0.85459 0.86438 0.86462 Alpha virt. eigenvalues -- 0.86719 0.88481 0.89383 0.93855 0.95405 Alpha virt. eigenvalues -- 0.96126 0.98968 1.00754 1.05952 1.07026 Alpha virt. eigenvalues -- 1.11172 1.16092 1.23204 1.28857 1.38655 Alpha virt. eigenvalues -- 1.39796 1.49548 1.52968 1.60922 1.61222 Alpha virt. eigenvalues -- 1.73970 1.76508 1.82977 1.92182 1.93230 Alpha virt. eigenvalues -- 1.96082 1.97571 1.99290 2.03557 2.05343 Alpha virt. eigenvalues -- 2.09030 2.13046 2.19531 2.19764 2.25203 Alpha virt. eigenvalues -- 2.27791 2.27836 2.43190 2.52858 2.57661 Alpha virt. eigenvalues -- 2.60463 2.60926 2.67133 2.70069 2.87022 Alpha virt. eigenvalues -- 3.05002 4.12006 4.22892 4.27926 4.28728 Alpha virt. eigenvalues -- 4.43247 4.53697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097625 0.564580 -0.043042 -0.030618 -0.014189 0.090563 2 C 0.564580 4.789010 0.546357 -0.043046 -0.022185 -0.013575 3 C -0.043042 0.546357 4.789090 0.564555 -0.013576 -0.022200 4 C -0.030618 -0.043046 0.564555 5.097572 0.090594 -0.014189 5 C -0.014189 -0.022185 -0.013576 0.090594 5.022939 0.570318 6 C 0.090563 -0.013575 -0.022200 -0.014189 0.570318 5.023016 7 H 0.362277 -0.026898 0.005468 0.000390 0.000938 -0.004595 8 H 0.370664 -0.029614 -0.013398 0.005840 -0.006341 -0.013443 9 H -0.059614 0.369499 -0.045303 0.006654 -0.000100 0.000601 10 H 0.006653 -0.045297 0.369502 -0.059606 0.000601 -0.000101 11 H 0.000390 0.005469 -0.026900 0.362269 -0.004592 0.000938 12 H 0.005833 -0.013393 -0.029607 0.370665 -0.013438 -0.006341 13 H 0.000867 0.000522 0.000310 -0.008633 0.376830 -0.038182 14 H 0.000600 0.000448 -0.002508 -0.006987 0.382181 -0.034306 15 H -0.008642 0.000309 0.000523 0.000868 -0.038177 0.376835 16 H -0.006995 -0.002511 0.000449 0.000600 -0.034300 0.382173 7 8 9 10 11 12 1 C 0.362277 0.370664 -0.059614 0.006653 0.000390 0.005833 2 C -0.026898 -0.029614 0.369499 -0.045297 0.005469 -0.013393 3 C 0.005468 -0.013398 -0.045303 0.369502 -0.026900 -0.029607 4 C 0.000390 0.005840 0.006654 -0.059606 0.362269 0.370665 5 C 0.000938 -0.006341 -0.000100 0.000601 -0.004592 -0.013438 6 C -0.004595 -0.013443 0.000601 -0.000101 0.000938 -0.006341 7 H 0.573342 -0.043171 -0.007310 -0.000159 -0.000007 -0.000091 8 H -0.043171 0.564563 0.005452 -0.000012 -0.000092 0.005139 9 H -0.007310 0.005452 0.617456 -0.008004 -0.000159 -0.000012 10 H -0.000159 -0.000012 -0.008004 0.617430 -0.007311 0.005450 11 H -0.000007 -0.000092 -0.000159 -0.007311 0.573375 -0.043182 12 H -0.000091 0.005139 -0.000012 0.005450 -0.043182 0.564570 13 H -0.000025 0.000433 0.000006 -0.000044 0.000387 -0.002767 14 H -0.000023 -0.000001 -0.000006 0.000398 -0.000780 0.000916 15 H 0.000388 -0.002772 -0.000044 0.000006 -0.000025 0.000433 16 H -0.000780 0.000917 0.000399 -0.000006 -0.000024 -0.000001 13 14 15 16 1 C 0.000867 0.000600 -0.008642 -0.006995 2 C 0.000522 0.000448 0.000309 -0.002511 3 C 0.000310 -0.002508 0.000523 0.000449 4 C -0.008633 -0.006987 0.000868 0.000600 5 C 0.376830 0.382181 -0.038177 -0.034300 6 C -0.038182 -0.034306 0.376835 0.382173 7 H -0.000025 -0.000023 0.000388 -0.000780 8 H 0.000433 -0.000001 -0.002772 0.000917 9 H 0.000006 -0.000006 -0.000044 0.000399 10 H -0.000044 0.000398 0.000006 -0.000006 11 H 0.000387 -0.000780 -0.000025 -0.000024 12 H -0.002767 0.000916 0.000433 -0.000001 13 H 0.570624 -0.042355 -0.008117 0.004827 14 H -0.042355 0.553289 0.004827 -0.007939 15 H -0.008117 0.004827 0.570619 -0.042362 16 H 0.004827 -0.007939 -0.042362 0.553301 Mulliken charges: 1 1 C -0.336952 2 C -0.079676 3 C -0.079720 4 C -0.336930 5 C -0.297501 6 C -0.297512 7 H 0.140257 8 H 0.155834 9 H 0.120487 10 H 0.120499 11 H 0.140244 12 H 0.155827 13 H 0.145317 14 H 0.152246 15 H 0.145331 16 H 0.152250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040862 2 C 0.040811 3 C 0.040779 4 C -0.040860 5 C 0.000062 6 C 0.000070 Electronic spatial extent (au): = 615.2330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3943 Y= -0.0003 Z= 0.0064 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6362 YY= -35.6285 ZZ= -36.7003 XY= 0.0010 XZ= 2.5902 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9812 YY= 2.0265 ZZ= 0.9547 XY= 0.0010 XZ= 2.5902 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6497 YYY= -0.0039 ZZZ= 0.1688 XYY= 1.1159 XXY= 0.0019 XXZ= -1.8839 XZZ= 1.1916 YZZ= 0.0014 YYZ= -1.1628 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.3174 YYYY= -313.5808 ZZZZ= -102.5695 XXXY= 0.0092 XXXZ= 16.8147 YYYX= 0.0023 YYYZ= -0.0028 ZZZX= 2.7277 ZZZY= 0.0008 XXYY= -122.3011 XXZZ= -82.8290 YYZZ= -71.9565 XXYZ= -0.0040 YYXZ= 4.1449 ZZXY= 0.0006 N-N= 2.239749951589D+02 E-N=-9.900742357874D+02 KE= 2.321594536620D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RB3LYP|6-31G(d)|C6H10|LKB10|24-Oct- 2013|0||# opt=(calcfc,qst3) freq b3lyp/6-31g(d) geom=connectivity||Tit le Card Required||0,1|C,1.8929516232,-1.2670047831,-0.0125015773|C,1.8 347265822,-2.0177777578,1.1475466874|C,1.8534786765,-3.4247164702,1.12 77862604|C,1.9313101313,-4.1407013321,-0.0529650442|C,3.8586915415,-3. 3579292037,-0.9672801641|C,3.8400885842,-1.9721929378,-0.94765647|H,1. 9940997827,-0.1858662761,0.043488591|H,1.4403722892,-1.6291311413,-0.9 285566315|H,2.0001436081,-1.5191058893,2.1015321146|H,2.0325812432,-3. 9454406062,2.067404635|H,2.0612478392,-5.2199172347,-0.027263964|H,1.4 685648284,-3.7654424165,-0.9585967433|H,3.6538364319,-3.8906139595,-1. 8915712257|H,4.4533700362,-3.9030989174,-0.2430217896|H,3.6207807899,- 1.4191201521,-1.8565041703|H,4.4198876025,-1.4318905123,-0.2078280485| |Version=EM64W-G09RevD.01|State=1-A|HF=-234.5438965|RMSD=5.923e-009|RM SF=1.569e-005|Dipole=0.1078539,0.0031057,-0.1114817|Quadrupole=-2.6768 808,1.5052852,1.1715957,-0.0764188,1.4639854,0.0243157|PG=C01 [X(C6H10 )]||@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 8 minutes 15.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 14:34:40 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: "H:\Y3C Physical\DAlder\dalder_ts_qst3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8929516232,-1.2670047831,-0.0125015773 C,0,1.8347265822,-2.0177777578,1.1475466874 C,0,1.8534786765,-3.4247164702,1.1277862604 C,0,1.9313101313,-4.1407013321,-0.0529650442 C,0,3.8586915415,-3.3579292037,-0.9672801641 C,0,3.8400885842,-1.9721929378,-0.94765647 H,0,1.9940997827,-0.1858662761,0.043488591 H,0,1.4403722892,-1.6291311413,-0.9285566315 H,0,2.0001436081,-1.5191058893,2.1015321146 H,0,2.0325812432,-3.9454406062,2.067404635 H,0,2.0612478392,-5.2199172347,-0.027263964 H,0,1.4685648284,-3.7654424165,-0.9585967433 H,0,3.6538364319,-3.8906139595,-1.8915712257 H,0,4.4533700362,-3.9030989174,-0.2430217896 H,0,3.6207807899,-1.4191201521,-1.8565041703 H,0,4.4198876025,-1.4318905123,-0.2078280485 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2723 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.084 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4072 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0891 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.2723 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.084 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.386 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0842 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(12,13) 2.3794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 102.2868 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0327 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 120.6562 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 104.4813 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 84.6238 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.4888 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.0329 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 118.6703 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.909 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.0272 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 117.912 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 118.6711 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 102.2931 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 120.0245 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 120.6636 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 104.4812 calculate D2E/DX2 analytically ! ! A17 A(5,4,12) 84.645 calculate D2E/DX2 analytically ! ! A18 A(11,4,12) 114.4785 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.1069 calculate D2E/DX2 analytically ! ! A20 A(4,5,13) 90.7727 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 91.3311 calculate D2E/DX2 analytically ! ! A22 A(6,5,13) 119.9862 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 120.0435 calculate D2E/DX2 analytically ! ! A24 A(13,5,14) 115.1676 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.1242 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 90.763 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 91.3044 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 119.9943 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 120.0491 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 115.161 calculate D2E/DX2 analytically ! ! A31 A(4,12,13) 85.2573 calculate D2E/DX2 analytically ! ! A32 A(5,13,12) 79.2671 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -57.8845 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 108.3819 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -172.8154 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -6.549 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 33.1253 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) -160.6083 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 49.4615 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) 171.7227 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -73.0877 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 175.2846 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) -62.4541 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 52.7354 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -70.7802 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 51.4811 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) 166.6706 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0025 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) 166.3599 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,4) -166.3637 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,10) -0.0063 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 57.8849 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 172.8161 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) -33.1554 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,5) -108.373 calculate D2E/DX2 analytically ! ! D24 D(10,3,4,11) 6.5583 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,12) 160.5868 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -49.4577 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,13) -171.7101 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,14) 73.0927 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) -175.2744 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,13) 62.4731 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,14) -52.7241 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,6) 70.7959 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,13) -51.4566 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) -166.6538 calculate D2E/DX2 analytically ! ! D35 D(3,4,12,13) 122.1238 calculate D2E/DX2 analytically ! ! D36 D(11,4,12,13) -82.4966 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -0.003 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) -102.5023 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) 103.2015 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,1) 102.4929 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,15) -0.0064 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,16) -154.3025 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,1) -103.2268 calculate D2E/DX2 analytically ! ! D44 D(14,5,6,15) 154.2739 calculate D2E/DX2 analytically ! ! D45 D(14,5,6,16) -0.0222 calculate D2E/DX2 analytically ! ! D46 D(6,5,13,12) -91.5219 calculate D2E/DX2 analytically ! ! D47 D(14,5,13,12) 113.0016 calculate D2E/DX2 analytically ! ! D48 D(4,12,13,5) -49.4164 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 1.892952 -1.267005 -0.012502 2 6 0 1.834727 -2.017778 1.147547 3 6 0 1.853479 -3.424716 1.127786 4 6 0 1.931310 -4.140701 -0.052965 5 6 0 3.858692 -3.357929 -0.967280 6 6 0 3.840089 -1.972193 -0.947656 7 1 0 1.994100 -0.185866 0.043489 8 1 0 1.440372 -1.629131 -0.928557 9 1 0 2.000144 -1.519106 2.101532 10 1 0 2.032581 -3.945441 2.067405 11 1 0 2.061248 -5.219917 -0.027264 12 1 0 1.468565 -3.765442 -0.958597 13 1 0 3.653836 -3.890614 -1.891571 14 1 0 4.453370 -3.903099 -0.243022 15 1 0 3.620781 -1.419120 -1.856504 16 1 0 4.419888 -1.431891 -0.207828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383026 0.000000 3 C 2.440806 1.407202 0.000000 4 C 2.874237 2.440771 1.383064 0.000000 5 C 3.024517 3.219462 2.900800 2.272334 0.000000 6 C 2.272256 2.900591 3.219302 3.024291 1.386000 7 H 1.087302 2.144818 3.418425 3.956509 3.815801 8 H 1.084030 2.148666 2.761038 2.704749 2.972963 9 H 2.131709 1.089093 2.145004 3.394018 4.031511 10 H 3.394043 2.145034 1.089089 2.131748 3.590148 11 H 3.956521 3.418361 2.144774 1.087314 2.753440 12 H 2.705068 2.761204 2.148778 1.084030 2.424634 13 H 3.676268 4.006609 3.546106 2.531820 1.086293 14 H 3.682102 3.513604 2.977818 2.540347 1.084160 15 H 2.531576 3.545801 4.006465 3.676149 2.146230 16 H 2.539832 2.977140 3.513072 3.681665 2.145072 6 7 8 9 10 6 C 0.000000 7 H 2.753363 0.000000 8 H 2.424189 1.826061 0.000000 9 H 3.590019 2.452164 3.083324 0.000000 10 H 4.031300 4.269908 3.832986 2.426792 0.000000 11 H 3.815640 5.034996 3.753873 4.269837 2.452091 12 H 2.973212 3.754161 2.136708 3.833144 3.083374 13 H 2.146160 4.497148 3.307737 4.929871 4.278430 14 H 2.144999 4.466309 3.836540 4.147129 3.346652 15 H 1.086273 2.788723 2.378944 4.278144 4.929679 16 H 1.084177 2.738646 3.071785 3.346029 4.146547 11 12 13 14 15 11 H 0.000000 12 H 1.825966 0.000000 13 H 2.789091 2.379395 0.000000 14 H 2.739126 3.072468 1.832246 0.000000 15 H 4.497146 3.308096 2.471964 3.076797 0.000000 16 H 4.465975 3.836590 3.076873 2.471686 1.832176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447167 -1.437066 0.489447 2 6 0 -1.323185 -0.703380 -0.289692 3 6 0 -1.322977 0.703823 -0.289710 4 6 0 -0.446629 1.437171 0.489444 5 6 0 1.577131 0.692760 -0.227321 6 6 0 1.576718 -0.693240 -0.227323 7 1 0 -0.394523 -2.517450 0.378873 8 1 0 -0.126070 -1.068211 1.456899 9 1 0 -1.871422 -1.213079 -1.080747 10 1 0 -1.870958 1.213713 -1.080812 11 1 0 -0.393705 2.517546 0.378809 12 1 0 -0.125927 1.068497 1.457096 13 1 0 2.075843 1.235530 0.570627 14 1 0 1.474681 1.235585 -1.160191 15 1 0 2.075145 -1.236433 0.570487 16 1 0 1.473586 -1.236100 -1.160118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3410005 3.4571838 2.2550140 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 223.9749951589 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: "H:\Y3C Physical\DAlder\dalder_ts_qst3.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) = -234.543896501 A.U. after 1 cycles NFock= 1 Conv=0.36D-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 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.39D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.77D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 265 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 -- -10.18529 -10.18528 -10.18099 -10.18040 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57584 -0.51483 -0.48498 -0.45844 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39987 -0.36128 -0.35002 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22108 -0.21897 Alpha virt. eigenvalues -- -0.00860 0.01957 0.09611 0.10980 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15218 0.17256 0.20356 Alpha virt. eigenvalues -- 0.20553 0.23970 0.25002 0.29349 0.32425 Alpha virt. eigenvalues -- 0.36492 0.43183 0.46599 0.50500 0.52398 Alpha virt. eigenvalues -- 0.55563 0.57719 0.58424 0.61579 0.62705 Alpha virt. eigenvalues -- 0.64312 0.65787 0.67235 0.67543 0.73022 Alpha virt. eigenvalues -- 0.74530 0.82098 0.85459 0.86438 0.86462 Alpha virt. eigenvalues -- 0.86719 0.88481 0.89383 0.93855 0.95405 Alpha virt. eigenvalues -- 0.96126 0.98968 1.00754 1.05952 1.07026 Alpha virt. eigenvalues -- 1.11172 1.16092 1.23204 1.28857 1.38655 Alpha virt. eigenvalues -- 1.39796 1.49548 1.52968 1.60922 1.61222 Alpha virt. eigenvalues -- 1.73970 1.76508 1.82977 1.92182 1.93230 Alpha virt. eigenvalues -- 1.96082 1.97571 1.99290 2.03557 2.05343 Alpha virt. eigenvalues -- 2.09030 2.13046 2.19531 2.19764 2.25203 Alpha virt. eigenvalues -- 2.27791 2.27836 2.43190 2.52858 2.57661 Alpha virt. eigenvalues -- 2.60463 2.60926 2.67133 2.70069 2.87022 Alpha virt. eigenvalues -- 3.05002 4.12006 4.22892 4.27926 4.28728 Alpha virt. eigenvalues -- 4.43247 4.53697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097624 0.564580 -0.043042 -0.030618 -0.014189 0.090563 2 C 0.564580 4.789009 0.546357 -0.043046 -0.022185 -0.013575 3 C -0.043042 0.546357 4.789090 0.564555 -0.013576 -0.022200 4 C -0.030618 -0.043046 0.564555 5.097572 0.090594 -0.014189 5 C -0.014189 -0.022185 -0.013576 0.090594 5.022939 0.570318 6 C 0.090563 -0.013575 -0.022200 -0.014189 0.570318 5.023015 7 H 0.362277 -0.026898 0.005468 0.000390 0.000938 -0.004595 8 H 0.370664 -0.029614 -0.013398 0.005840 -0.006341 -0.013443 9 H -0.059614 0.369499 -0.045303 0.006654 -0.000100 0.000601 10 H 0.006653 -0.045297 0.369502 -0.059606 0.000601 -0.000101 11 H 0.000390 0.005469 -0.026900 0.362269 -0.004592 0.000938 12 H 0.005833 -0.013393 -0.029607 0.370665 -0.013438 -0.006341 13 H 0.000867 0.000522 0.000310 -0.008633 0.376830 -0.038182 14 H 0.000600 0.000448 -0.002508 -0.006987 0.382181 -0.034306 15 H -0.008642 0.000309 0.000523 0.000868 -0.038177 0.376835 16 H -0.006995 -0.002511 0.000449 0.000600 -0.034300 0.382173 7 8 9 10 11 12 1 C 0.362277 0.370664 -0.059614 0.006653 0.000390 0.005833 2 C -0.026898 -0.029614 0.369499 -0.045297 0.005469 -0.013393 3 C 0.005468 -0.013398 -0.045303 0.369502 -0.026900 -0.029607 4 C 0.000390 0.005840 0.006654 -0.059606 0.362269 0.370665 5 C 0.000938 -0.006341 -0.000100 0.000601 -0.004592 -0.013438 6 C -0.004595 -0.013443 0.000601 -0.000101 0.000938 -0.006341 7 H 0.573343 -0.043171 -0.007310 -0.000159 -0.000007 -0.000091 8 H -0.043171 0.564563 0.005452 -0.000012 -0.000092 0.005139 9 H -0.007310 0.005452 0.617456 -0.008004 -0.000159 -0.000012 10 H -0.000159 -0.000012 -0.008004 0.617430 -0.007311 0.005450 11 H -0.000007 -0.000092 -0.000159 -0.007311 0.573375 -0.043182 12 H -0.000091 0.005139 -0.000012 0.005450 -0.043182 0.564570 13 H -0.000025 0.000433 0.000006 -0.000044 0.000387 -0.002767 14 H -0.000023 -0.000001 -0.000006 0.000398 -0.000780 0.000916 15 H 0.000388 -0.002772 -0.000044 0.000006 -0.000025 0.000433 16 H -0.000780 0.000917 0.000399 -0.000006 -0.000024 -0.000001 13 14 15 16 1 C 0.000867 0.000600 -0.008642 -0.006995 2 C 0.000522 0.000448 0.000309 -0.002511 3 C 0.000310 -0.002508 0.000523 0.000449 4 C -0.008633 -0.006987 0.000868 0.000600 5 C 0.376830 0.382181 -0.038177 -0.034300 6 C -0.038182 -0.034306 0.376835 0.382173 7 H -0.000025 -0.000023 0.000388 -0.000780 8 H 0.000433 -0.000001 -0.002772 0.000917 9 H 0.000006 -0.000006 -0.000044 0.000399 10 H -0.000044 0.000398 0.000006 -0.000006 11 H 0.000387 -0.000780 -0.000025 -0.000024 12 H -0.002767 0.000916 0.000433 -0.000001 13 H 0.570624 -0.042355 -0.008117 0.004827 14 H -0.042355 0.553289 0.004827 -0.007939 15 H -0.008117 0.004827 0.570619 -0.042362 16 H 0.004827 -0.007939 -0.042362 0.553301 Mulliken charges: 1 1 C -0.336952 2 C -0.079676 3 C -0.079720 4 C -0.336931 5 C -0.297501 6 C -0.297511 7 H 0.140257 8 H 0.155834 9 H 0.120487 10 H 0.120499 11 H 0.140244 12 H 0.155827 13 H 0.145317 14 H 0.152246 15 H 0.145331 16 H 0.152250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040861 2 C 0.040811 3 C 0.040779 4 C -0.040860 5 C 0.000062 6 C 0.000070 APT charges: 1 1 C 0.066907 2 C -0.060508 3 C -0.060658 4 C 0.067063 5 C -0.008323 6 C -0.008364 7 H 0.002090 8 H -0.004450 9 H 0.005079 10 H 0.005102 11 H 0.002046 12 H -0.004477 13 H 0.004332 14 H -0.005087 15 H 0.004339 16 H -0.005091 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064547 2 C -0.055428 3 C -0.055556 4 C 0.064632 5 C -0.009078 6 C -0.009116 Electronic spatial extent (au): = 615.2330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3943 Y= -0.0003 Z= 0.0064 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6362 YY= -35.6285 ZZ= -36.7003 XY= 0.0010 XZ= 2.5902 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9812 YY= 2.0265 ZZ= 0.9547 XY= 0.0010 XZ= 2.5902 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6497 YYY= -0.0039 ZZZ= 0.1688 XYY= 1.1159 XXY= 0.0019 XXZ= -1.8839 XZZ= 1.1916 YZZ= 0.0014 YYZ= -1.1628 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.3174 YYYY= -313.5808 ZZZZ= -102.5695 XXXY= 0.0092 XXXZ= 16.8147 YYYX= 0.0023 YYYZ= -0.0028 ZZZX= 2.7277 ZZZY= 0.0008 XXYY= -122.3012 XXZZ= -82.8290 YYZZ= -71.9565 XXYZ= -0.0040 YYXZ= 4.1449 ZZXY= 0.0006 N-N= 2.239749951589D+02 E-N=-9.900742311136D+02 KE= 2.321594521847D+02 Exact polarizability: 76.091 0.003 80.745 6.787 -0.001 50.522 Approx polarizability: 130.617 0.007 137.834 12.372 -0.003 74.212 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 --- -524.9987 -6.4125 -0.0001 0.0006 0.0008 10.3323 Low frequencies --- 19.8339 135.8230 203.7800 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9394533 3.0769273 0.8398826 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 -- -524.9984 135.7673 203.7671 Red. masses -- 8.2365 2.1664 3.9491 Frc consts -- 1.3376 0.0235 0.0966 IR Inten -- 5.7942 0.7222 0.9944 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.12 -0.11 0.09 0.06 0.05 0.22 0.12 -0.11 2 6 0.01 0.07 -0.02 0.02 -0.02 0.04 0.10 0.05 -0.06 3 6 0.01 -0.07 -0.02 -0.02 -0.02 -0.04 -0.10 0.05 0.06 4 6 0.36 -0.12 -0.11 -0.09 0.06 -0.05 -0.22 0.12 0.11 5 6 -0.38 0.10 0.12 0.09 -0.05 0.16 0.06 -0.16 -0.12 6 6 -0.38 -0.10 0.12 -0.09 -0.05 -0.16 -0.06 -0.16 0.12 7 1 0.24 0.10 -0.06 0.10 0.06 0.13 0.31 0.13 -0.15 8 1 -0.18 -0.03 0.14 0.10 0.13 0.02 0.00 0.07 -0.01 9 1 -0.09 -0.01 0.09 0.03 -0.09 0.08 0.20 0.04 -0.13 10 1 -0.09 0.01 0.09 -0.03 -0.09 -0.08 -0.20 0.04 0.13 11 1 0.24 -0.10 -0.06 -0.10 0.06 -0.13 -0.31 0.13 0.15 12 1 -0.18 0.03 0.14 -0.10 0.13 -0.02 0.00 0.07 0.01 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 0.09 0.05 -0.06 -0.06 -0.29 -0.35 -0.04 -0.02 0.21 16 1 0.13 0.04 -0.02 -0.21 0.20 -0.29 0.08 -0.29 0.18 4 5 6 A A A Frequencies -- 284.4859 377.1556 404.6886 Red. masses -- 2.7216 2.5724 2.8937 Frc consts -- 0.1298 0.2156 0.2792 IR Inten -- 0.3297 0.1094 2.3292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.16 0.02 0.22 0.03 -0.04 -0.04 0.02 2 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 0.02 -0.06 -0.05 3 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 -0.02 -0.06 0.05 4 6 -0.05 -0.04 0.16 0.02 -0.22 0.03 0.04 -0.04 -0.02 5 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 0.25 0.10 -0.07 6 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 -0.25 0.10 0.07 7 1 -0.03 0.03 0.28 0.06 0.20 0.33 0.12 -0.02 -0.07 8 1 -0.14 0.14 0.15 0.00 0.47 -0.06 -0.29 -0.09 0.13 9 1 0.37 -0.03 -0.22 -0.15 -0.12 0.06 0.14 -0.02 -0.16 10 1 0.37 0.03 -0.22 -0.15 0.12 0.06 -0.14 -0.02 0.16 11 1 -0.03 -0.03 0.28 0.06 -0.20 0.33 -0.12 -0.02 0.07 12 1 -0.14 -0.14 0.15 0.00 -0.47 -0.06 0.29 -0.09 -0.13 13 1 0.01 0.00 -0.14 0.04 0.01 0.01 0.31 0.04 -0.06 14 1 -0.27 0.01 -0.05 0.11 0.01 -0.01 0.35 0.08 -0.09 15 1 0.01 0.00 -0.14 0.04 -0.01 0.01 -0.31 0.04 0.06 16 1 -0.27 -0.01 -0.05 0.11 -0.01 -0.01 -0.35 0.08 0.09 7 8 9 A A A Frequencies -- 490.5885 591.2525 623.9976 Red. masses -- 2.5100 2.0016 1.0936 Frc consts -- 0.3559 0.4123 0.2509 IR Inten -- 0.6223 0.0138 1.6018 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.09 0.03 -0.07 0.06 0.00 0.00 0.02 2 6 -0.14 0.00 0.14 0.10 0.11 0.11 0.02 0.00 0.01 3 6 0.14 0.00 -0.14 -0.10 0.11 -0.11 0.02 0.00 0.01 4 6 -0.08 -0.02 0.09 -0.03 -0.07 -0.06 0.00 0.00 0.02 5 6 0.09 0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 6 6 -0.09 0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 7 1 -0.06 -0.03 -0.09 -0.13 -0.04 -0.33 -0.02 -0.01 0.06 8 1 0.31 -0.09 -0.14 0.08 -0.47 0.21 0.02 0.02 0.00 9 1 -0.40 -0.04 0.34 0.21 0.02 0.10 0.04 0.01 0.00 10 1 0.40 -0.04 -0.34 -0.21 0.02 -0.10 0.04 -0.01 0.00 11 1 0.06 -0.03 0.09 0.12 -0.04 0.33 -0.02 0.01 0.06 12 1 -0.31 -0.09 0.14 -0.08 -0.48 -0.21 0.02 -0.02 0.00 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 -0.08 0.06 0.07 0.02 -0.01 -0.02 -0.44 0.06 0.24 16 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 -0.06 -0.07 10 11 12 A A A Frequencies -- 696.8678 782.5261 815.2462 Red. masses -- 1.2073 1.5039 1.1180 Frc consts -- 0.3454 0.5426 0.4378 IR Inten -- 24.2316 0.5066 0.1709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.01 -0.04 -0.02 0.00 0.01 -0.02 2 6 -0.07 0.00 0.04 0.12 0.03 -0.06 0.02 -0.03 0.01 3 6 -0.07 0.00 0.04 -0.12 0.03 0.06 0.02 0.03 0.01 4 6 0.00 -0.04 0.01 -0.01 -0.04 0.02 0.00 -0.01 -0.02 5 6 0.02 0.00 -0.02 0.04 0.01 -0.01 -0.02 -0.04 0.02 6 6 0.02 0.00 -0.02 -0.04 0.01 0.01 -0.02 0.04 0.02 7 1 0.32 0.09 -0.28 -0.42 -0.10 0.31 0.27 0.04 -0.06 8 1 -0.19 -0.11 0.14 0.30 0.13 -0.19 0.31 0.15 -0.19 9 1 0.37 0.05 -0.29 -0.12 -0.02 0.14 0.03 -0.02 0.01 10 1 0.37 -0.05 -0.30 0.12 -0.02 -0.14 0.03 0.02 0.01 11 1 0.32 -0.09 -0.28 0.42 -0.10 -0.31 0.27 -0.04 -0.06 12 1 -0.19 0.11 0.14 -0.30 0.13 0.19 0.31 -0.15 -0.19 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 -0.01 0.00 -0.10 0.01 0.05 -0.34 -0.14 0.09 16 1 0.02 0.00 -0.01 -0.02 -0.01 0.03 -0.33 0.05 0.06 13 14 15 A A A Frequencies -- 855.2294 910.2990 951.5971 Red. masses -- 1.0297 1.1533 1.3760 Frc consts -- 0.4437 0.5631 0.7342 IR Inten -- 0.2448 13.8039 17.0311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 -0.09 -0.03 2 6 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.06 -0.06 0.03 3 6 0.00 0.01 0.00 0.02 0.00 -0.01 -0.06 0.06 0.03 4 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 0.09 -0.03 5 6 -0.01 -0.01 -0.03 0.07 -0.01 -0.02 -0.02 0.01 0.01 6 6 -0.01 0.01 -0.03 -0.07 -0.01 0.02 -0.02 -0.01 0.01 7 1 0.08 0.01 -0.03 -0.27 -0.04 0.16 0.08 -0.13 0.42 8 1 0.07 0.03 -0.04 -0.26 -0.05 0.12 0.04 0.28 -0.18 9 1 0.00 -0.01 0.00 0.03 0.03 -0.05 0.23 0.10 -0.27 10 1 0.00 0.01 0.00 -0.03 0.03 0.05 0.23 -0.10 -0.27 11 1 0.08 -0.01 -0.03 0.27 -0.04 -0.16 0.08 0.13 0.42 12 1 0.07 -0.03 -0.04 0.26 -0.05 -0.12 0.04 -0.28 -0.18 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 0.12 0.43 0.18 0.34 0.11 -0.14 0.14 0.04 -0.05 16 1 -0.08 -0.43 0.25 0.36 0.12 -0.11 0.09 0.04 -0.03 16 17 18 A A A Frequencies -- 971.5510 984.6033 992.3981 Red. masses -- 1.2875 1.3183 1.1322 Frc consts -- 0.7160 0.7530 0.6570 IR Inten -- 0.1527 2.8620 1.9933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.05 -0.06 0.00 0.04 -0.03 -0.01 0.02 2 6 0.00 -0.05 -0.06 0.04 0.01 -0.05 0.00 0.00 0.01 3 6 0.00 0.05 -0.06 -0.04 0.01 0.05 0.00 0.00 -0.01 4 6 -0.01 0.07 0.05 0.06 0.00 -0.04 0.04 -0.01 -0.02 5 6 0.00 0.00 -0.01 0.05 -0.02 -0.04 0.05 0.00 0.04 6 6 0.00 0.00 -0.01 -0.05 -0.02 0.04 -0.05 0.00 -0.04 7 1 0.55 -0.03 -0.01 0.32 0.04 -0.19 0.14 0.01 -0.05 8 1 -0.20 0.07 0.07 0.22 0.02 -0.07 0.18 0.05 -0.08 9 1 -0.30 -0.07 0.16 -0.25 -0.04 0.19 0.12 0.00 -0.06 10 1 -0.30 0.07 0.16 0.25 -0.04 -0.19 -0.12 -0.01 0.06 11 1 0.55 0.03 -0.01 -0.32 0.04 0.19 -0.14 0.01 0.05 12 1 -0.20 -0.07 0.07 -0.22 0.02 0.07 -0.19 0.05 0.08 13 1 0.05 -0.01 -0.03 -0.39 0.07 0.17 0.30 0.05 -0.16 14 1 0.10 -0.04 -0.05 -0.06 0.07 0.03 -0.53 0.00 0.11 15 1 0.05 0.01 -0.03 0.39 0.07 -0.17 -0.30 0.05 0.16 16 1 0.10 0.04 -0.05 0.06 0.07 -0.03 0.53 0.00 -0.11 19 20 21 A A A Frequencies -- 1010.9704 1016.8646 1110.3385 Red. masses -- 1.1859 1.1254 1.6492 Frc consts -- 0.7141 0.6856 1.1979 IR Inten -- 27.9042 5.3345 1.4916 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.03 -0.02 -0.02 0.00 -0.07 0.03 -0.05 2 6 -0.01 -0.01 0.01 -0.04 0.01 0.04 0.08 0.10 0.07 3 6 -0.01 0.01 0.01 0.04 0.01 -0.04 0.08 -0.10 0.07 4 6 0.06 0.02 -0.03 0.02 -0.02 0.00 -0.07 -0.03 -0.05 5 6 0.05 0.00 -0.02 0.02 0.00 -0.03 -0.01 -0.01 0.00 6 6 0.05 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.01 0.00 7 1 -0.09 -0.06 0.19 -0.01 -0.03 0.08 0.15 0.05 -0.01 8 1 -0.45 0.02 0.14 0.34 0.11 -0.18 -0.18 0.25 -0.10 9 1 -0.08 0.07 0.01 0.39 0.08 -0.31 -0.16 0.55 -0.04 10 1 -0.08 -0.07 0.01 -0.39 0.08 0.31 -0.16 -0.55 -0.04 11 1 -0.09 0.06 0.19 0.01 -0.03 -0.08 0.15 -0.05 -0.01 12 1 -0.45 -0.02 0.13 -0.34 0.11 0.18 -0.18 -0.25 -0.10 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 -0.28 -0.09 0.11 0.22 0.03 -0.10 0.08 0.04 -0.03 16 1 -0.30 -0.13 0.09 -0.13 0.02 0.03 0.05 0.04 -0.02 22 23 24 A A A Frequencies -- 1114.6085 1255.4521 1260.4642 Red. masses -- 1.5294 1.4109 1.7934 Frc consts -- 1.1195 1.3102 1.6787 IR Inten -- 0.4963 0.0409 0.1192 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.00 0.02 0.00 0.02 0.00 -0.02 0.05 2 6 0.02 0.08 0.05 -0.01 0.00 -0.02 -0.04 0.04 -0.04 3 6 -0.02 0.08 -0.05 0.01 0.00 0.02 -0.04 -0.04 -0.04 4 6 -0.03 -0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 0.05 5 6 0.00 0.00 0.00 0.04 0.00 0.13 0.02 0.16 0.00 6 6 0.00 0.00 0.00 -0.04 0.00 -0.13 0.02 -0.16 0.00 7 1 0.38 -0.13 0.31 -0.01 0.00 0.01 0.07 -0.02 0.02 8 1 -0.22 0.21 -0.03 0.04 -0.07 0.04 0.27 -0.08 -0.01 9 1 -0.12 0.32 -0.02 -0.06 0.09 -0.05 -0.09 0.26 -0.15 10 1 0.12 0.32 0.02 0.06 0.09 0.05 -0.09 -0.26 -0.15 11 1 -0.38 -0.13 -0.31 0.01 0.00 -0.01 0.07 0.02 0.02 12 1 0.22 0.21 0.03 -0.04 -0.07 -0.04 0.27 0.08 -0.01 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 -0.01 0.00 0.14 0.45 0.08 -0.07 -0.36 -0.06 16 1 -0.01 0.00 0.00 -0.09 -0.44 0.15 0.00 -0.37 0.10 25 26 27 A A A Frequencies -- 1281.3680 1326.9110 1454.9720 Red. masses -- 1.4707 1.5034 1.2177 Frc consts -- 1.4227 1.5596 1.5188 IR Inten -- 0.2771 1.5188 0.8174 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.09 0.06 0.00 0.06 -0.01 0.00 -0.02 2 6 -0.05 -0.02 -0.08 -0.05 0.01 -0.06 -0.05 0.06 -0.06 3 6 0.05 -0.02 0.08 -0.05 -0.01 -0.06 0.05 0.06 0.06 4 6 -0.06 0.00 -0.09 0.06 0.00 0.06 0.01 0.00 0.02 5 6 -0.01 0.00 -0.03 0.01 -0.09 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.03 0.01 0.09 0.00 0.00 0.00 0.00 7 1 -0.05 -0.01 0.04 -0.03 -0.02 0.08 0.20 -0.05 0.40 8 1 0.25 -0.27 0.14 0.19 -0.23 0.12 0.10 -0.36 0.10 9 1 -0.23 0.42 -0.24 -0.21 0.41 -0.22 0.11 -0.34 0.09 10 1 0.23 0.42 0.24 -0.21 -0.41 -0.22 -0.11 -0.34 -0.09 11 1 0.05 -0.01 -0.04 -0.03 0.02 0.08 -0.20 -0.05 -0.40 12 1 -0.25 -0.27 -0.14 0.19 0.23 0.12 -0.10 -0.36 -0.10 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 -0.08 -0.12 0.00 -0.05 0.20 0.09 -0.01 0.00 0.00 16 1 0.02 0.09 -0.03 -0.08 0.21 -0.05 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4200 1514.3234 1567.9308 Red. masses -- 1.1082 1.6331 1.4335 Frc consts -- 1.4543 2.2065 2.0764 IR Inten -- 1.1767 6.8583 2.5627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.03 -0.05 0.04 2 6 0.00 0.00 0.00 -0.02 0.16 -0.01 -0.02 0.05 -0.02 3 6 0.00 0.00 0.00 -0.02 -0.16 -0.01 -0.02 -0.05 -0.02 4 6 0.00 0.00 0.00 -0.03 0.01 -0.04 0.03 0.05 0.04 5 6 0.01 0.07 0.00 0.02 0.01 0.00 0.02 0.10 -0.01 6 6 -0.01 0.07 0.00 0.02 -0.01 0.00 0.02 -0.10 -0.01 7 1 0.00 0.00 0.00 0.27 -0.05 0.41 -0.10 -0.02 -0.25 8 1 -0.01 0.00 0.00 0.08 -0.30 0.05 -0.03 0.32 -0.09 9 1 0.00 -0.01 0.00 0.15 -0.22 0.13 0.04 -0.06 0.01 10 1 0.00 -0.01 0.00 0.15 0.22 0.13 0.04 0.06 0.01 11 1 0.00 0.00 0.00 0.27 0.05 0.41 -0.10 0.02 -0.26 12 1 0.01 0.00 0.00 0.08 0.30 0.05 -0.03 -0.32 -0.09 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 0.02 -0.38 -0.31 -0.03 0.11 0.10 -0.03 0.27 0.27 16 1 0.19 -0.40 0.24 -0.09 0.11 -0.06 -0.18 0.27 -0.20 31 32 33 A A A Frequencies -- 1613.4472 1617.2952 3152.8413 Red. masses -- 2.4783 2.3653 1.0815 Frc consts -- 3.8011 3.6451 6.3343 IR Inten -- 1.3604 0.6252 4.0022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.06 0.10 -0.10 0.10 0.00 0.01 0.00 2 6 0.06 -0.16 0.04 -0.11 0.10 -0.11 -0.03 -0.03 -0.04 3 6 0.06 0.16 0.04 0.11 0.10 0.11 0.03 -0.03 0.04 4 6 -0.06 -0.09 -0.06 -0.10 -0.10 -0.10 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 0.06 0.21 -0.16 -0.08 -0.33 0.01 -0.20 -0.02 8 1 0.06 -0.36 0.07 -0.06 0.39 -0.03 0.02 0.03 0.06 9 1 -0.10 0.14 -0.05 0.09 -0.37 0.04 0.34 0.31 0.49 10 1 -0.10 -0.15 -0.05 -0.09 -0.37 -0.04 -0.34 0.31 -0.49 11 1 0.08 -0.07 0.22 0.16 -0.08 0.33 -0.01 -0.20 0.02 12 1 0.06 0.36 0.07 0.05 0.38 0.03 -0.02 0.03 -0.06 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 0.04 0.21 0.23 -0.01 0.00 0.01 -0.02 0.02 -0.03 16 1 -0.11 0.22 -0.21 -0.01 0.00 0.00 0.00 0.01 0.02 34 35 36 A A A Frequencies -- 3162.2968 3163.1684 3170.4488 Red. masses -- 1.0535 1.0646 1.0617 Frc consts -- 6.2070 6.2758 6.2876 IR Inten -- 2.9380 23.2070 26.9633 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.03 0.02 0.02 -0.03 0.03 2 6 -0.01 0.00 -0.01 0.02 0.02 0.02 -0.01 0.00 -0.01 3 6 0.01 0.00 0.01 0.02 -0.02 0.02 0.01 0.00 0.01 4 6 -0.01 -0.01 -0.01 0.01 0.03 0.02 -0.02 -0.03 -0.03 5 6 0.02 0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 6 6 -0.02 0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 7 1 -0.01 0.14 0.02 -0.02 0.48 0.06 -0.02 0.51 0.06 8 1 -0.04 -0.05 -0.13 -0.10 -0.13 -0.29 -0.12 -0.15 -0.35 9 1 0.06 0.05 0.08 -0.19 -0.18 -0.27 0.08 0.07 0.12 10 1 -0.05 0.04 -0.07 -0.19 0.18 -0.28 -0.09 0.08 -0.12 11 1 0.01 0.16 -0.02 -0.02 -0.48 0.06 0.02 0.50 -0.06 12 1 0.05 -0.06 0.13 -0.10 0.12 -0.29 0.12 -0.15 0.35 13 1 -0.24 -0.27 -0.41 0.03 0.04 0.05 0.08 0.09 0.14 14 1 0.05 -0.19 0.34 -0.01 0.02 -0.04 -0.02 0.07 -0.13 15 1 0.24 -0.26 0.40 0.04 -0.04 0.07 -0.08 0.09 -0.13 16 1 -0.05 -0.18 -0.33 -0.01 -0.03 -0.05 0.02 0.07 0.12 37 38 39 A A A Frequencies -- 3174.5284 3177.5196 3239.2433 Red. masses -- 1.0667 1.0830 1.1144 Frc consts -- 6.3333 6.4424 6.8891 IR Inten -- 10.7470 7.4886 1.1280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 -0.02 -0.02 2 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 0.00 0.00 0.00 3 6 -0.01 0.01 -0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.02 0.02 5 6 -0.02 -0.05 0.00 0.00 0.01 0.00 -0.02 0.01 -0.06 6 6 -0.02 0.05 0.00 0.00 -0.01 0.00 0.02 0.01 0.06 7 1 0.00 -0.01 0.00 -0.01 0.28 0.03 -0.01 0.16 0.02 8 1 -0.01 -0.02 -0.04 -0.09 -0.11 -0.26 0.06 0.07 0.17 9 1 0.10 0.09 0.14 0.28 0.26 0.40 0.01 0.01 0.02 10 1 0.10 -0.09 0.14 0.28 -0.26 0.40 -0.01 0.01 -0.02 11 1 0.00 0.01 0.00 -0.01 -0.28 0.03 0.01 0.16 -0.02 12 1 -0.02 0.02 -0.04 -0.09 0.11 -0.26 -0.06 0.07 -0.18 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 -0.35 0.01 -0.05 0.10 0.06 -0.27 0.46 15 1 0.24 -0.26 0.40 -0.06 0.07 -0.11 -0.17 0.19 -0.27 16 1 -0.05 -0.20 -0.36 0.01 0.06 0.10 -0.06 -0.27 -0.46 40 41 42 A A A Frequencies -- 3244.6875 3247.1906 3263.6051 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9125 6.9209 7.0082 IR Inten -- 8.2207 15.8946 22.2119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.04 -0.01 -0.05 -0.04 0.00 0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.05 -0.04 0.01 -0.05 0.04 0.00 -0.01 0.01 5 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 -0.01 0.07 6 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 0.01 0.07 7 1 -0.03 0.42 0.04 -0.02 0.39 0.04 0.00 -0.04 0.00 8 1 0.17 0.18 0.48 0.17 0.19 0.47 -0.02 -0.02 -0.06 9 1 0.04 0.04 0.06 0.03 0.03 0.05 0.00 0.00 -0.01 10 1 0.04 -0.04 0.06 -0.03 0.03 -0.05 0.00 0.00 -0.01 11 1 -0.03 -0.43 0.04 0.02 0.38 -0.03 0.00 0.04 0.00 12 1 0.17 -0.19 0.49 -0.16 0.18 -0.46 -0.02 0.02 -0.06 13 1 -0.01 -0.02 -0.02 -0.07 -0.08 -0.12 -0.19 -0.22 -0.31 14 1 -0.01 0.04 -0.06 -0.02 0.10 -0.17 -0.06 0.28 -0.48 15 1 -0.02 0.02 -0.03 0.07 -0.08 0.12 -0.19 0.22 -0.31 16 1 -0.01 -0.04 -0.07 0.02 0.10 0.17 -0.06 -0.28 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.74315 522.02640 800.32372 X 0.99977 0.00004 0.02153 Y -0.00004 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20833 0.16592 0.10822 Rotational constants (GHZ): 4.34100 3.45718 2.25501 1 imaginary frequencies ignored. Zero-point vibrational energy 369077.4 (Joules/Mol) 88.21161 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.34 293.18 409.31 542.64 582.26 (Kelvin) 705.85 850.68 897.79 1002.64 1125.88 1172.96 1230.48 1309.72 1369.13 1397.84 1416.62 1427.84 1454.56 1463.04 1597.53 1603.67 1806.31 1813.52 1843.60 1909.13 2093.38 2147.26 2178.77 2255.90 2321.39 2326.92 4536.23 4549.83 4551.09 4561.56 4567.43 4571.74 4660.54 4668.38 4671.98 4695.59 Zero-point correction= 0.140574 (Hartree/Particle) Thermal correction to Energy= 0.146992 Thermal correction to Enthalpy= 0.147936 Thermal correction to Gibbs Free Energy= 0.111007 Sum of electronic and zero-point Energies= -234.403322 Sum of electronic and thermal Energies= -234.396905 Sum of electronic and thermal Enthalpies= -234.395961 Sum of electronic and thermal Free Energies= -234.432889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.239 24.803 77.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.461 18.841 11.939 Vibration 1 0.614 1.918 2.863 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.871647D-51 -51.059659 -117.569210 Total V=0 0.397943D+14 13.599821 31.314744 Vib (Bot) 0.199897D-63 -63.699195 -146.672816 Vib (Bot) 1 0.149936D+01 0.175907 0.405040 Vib (Bot) 2 0.977124D+00 -0.010050 -0.023141 Vib (Bot) 3 0.674213D+00 -0.171203 -0.394210 Vib (Bot) 4 0.480344D+00 -0.318448 -0.733253 Vib (Bot) 5 0.438912D+00 -0.357623 -0.823457 Vib (Bot) 6 0.337800D+00 -0.471340 -1.085301 Vib (Bot) 7 0.254818D+00 -0.593771 -1.367207 Vib (V=0) 0.912610D+01 0.960285 2.211138 Vib (V=0) 1 0.208053D+01 0.318175 0.732625 Vib (V=0) 2 0.159762D+01 0.203474 0.468516 Vib (V=0) 3 0.133938D+01 0.126905 0.292209 Vib (V=0) 4 0.119335D+01 0.076767 0.176762 Vib (V=0) 5 0.116531D+01 0.066443 0.152991 Vib (V=0) 6 0.110341D+01 0.042739 0.098409 Vib (V=0) 7 0.106119D+01 0.025792 0.059389 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149189D+06 5.173738 11.912972 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010274 -0.000016468 -0.000029082 2 6 0.000005499 -0.000005406 0.000020732 3 6 0.000019245 0.000010409 -0.000035130 4 6 -0.000011831 -0.000026444 0.000008260 5 6 -0.000019732 0.000056864 -0.000017089 6 6 0.000013475 -0.000022281 0.000007671 7 1 0.000004008 0.000000550 0.000002878 8 1 -0.000022619 0.000015897 0.000011006 9 1 -0.000002380 0.000003715 -0.000001668 10 1 -0.000002021 -0.000001813 -0.000001161 11 1 0.000008876 0.000002258 0.000002336 12 1 -0.000005374 0.000007754 0.000007316 13 1 0.000011999 0.000001557 0.000006984 14 1 -0.000005527 -0.000026069 0.000021458 15 1 0.000004982 -0.000005337 -0.000008596 16 1 0.000011675 0.000004816 0.000004086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056864 RMS 0.000015696 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028828 RMS 0.000008373 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 --- -0.03101 0.00153 0.00643 0.00750 0.01219 Eigenvalues --- 0.01489 0.01719 0.01913 0.02128 0.02148 Eigenvalues --- 0.02446 0.02570 0.02893 0.03089 0.03911 Eigenvalues --- 0.04666 0.04808 0.04976 0.05359 0.05634 Eigenvalues --- 0.05799 0.05934 0.06796 0.07315 0.11692 Eigenvalues --- 0.12461 0.12634 0.16332 0.32117 0.34866 Eigenvalues --- 0.35339 0.35398 0.35968 0.36011 0.36071 Eigenvalues --- 0.36258 0.36666 0.36686 0.37168 0.45666 Eigenvalues --- 0.45796 0.50194 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D5 D44 1 -0.59418 -0.52228 0.18978 0.17983 -0.17423 D22 D6 D25 D47 A5 1 -0.16474 0.15095 -0.14290 0.13162 0.12585 Angle between quadratic step and forces= 48.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026933 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61354 0.00001 0.00000 0.00004 0.00004 2.61359 R2 4.29394 0.00002 0.00000 0.00010 0.00010 4.29404 R3 2.05470 0.00000 0.00000 0.00001 0.00001 2.05471 R4 2.04852 -0.00001 0.00000 0.00000 0.00000 2.04852 R5 2.65923 0.00000 0.00000 -0.00003 -0.00003 2.65920 R6 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R7 2.61361 -0.00002 0.00000 -0.00003 -0.00003 2.61358 R8 2.05808 0.00000 0.00000 0.00001 0.00001 2.05809 R9 4.29409 -0.00001 0.00000 -0.00002 -0.00002 4.29407 R10 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05471 R11 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R12 2.61916 -0.00002 0.00000 -0.00005 -0.00005 2.61911 R13 2.05280 0.00000 0.00000 -0.00002 -0.00002 2.05278 R14 2.04877 0.00002 0.00000 0.00006 0.00006 2.04882 R15 2.05276 0.00000 0.00000 0.00002 0.00002 2.05278 R16 2.04880 0.00001 0.00000 0.00003 0.00003 2.04882 R17 4.49641 0.00000 0.00000 0.00092 0.00092 4.49732 A1 1.78524 -0.00002 0.00000 -0.00024 -0.00024 1.78501 A2 2.09497 0.00000 0.00000 -0.00012 -0.00012 2.09485 A3 2.10585 0.00000 0.00000 0.00007 0.00007 2.10592 A4 1.82354 0.00000 0.00000 -0.00010 -0.00010 1.82344 A5 1.47696 0.00003 0.00000 0.00062 0.00062 1.47758 A6 1.99821 0.00000 0.00000 -0.00005 -0.00005 1.99816 A7 2.12988 0.00000 0.00000 -0.00001 -0.00001 2.12987 A8 2.07119 0.00000 0.00000 -0.00004 -0.00004 2.07115 A9 2.05790 0.00001 0.00000 0.00003 0.00003 2.05793 A10 2.12978 0.00001 0.00000 0.00009 0.00009 2.12987 A11 2.05795 0.00000 0.00000 -0.00003 -0.00003 2.05793 A12 2.07120 -0.00001 0.00000 -0.00005 -0.00005 2.07115 A13 1.78535 -0.00002 0.00000 -0.00035 -0.00035 1.78500 A14 2.09482 0.00001 0.00000 0.00003 0.00003 2.09485 A15 2.10598 -0.00001 0.00000 -0.00005 -0.00005 2.10592 A16 1.82354 0.00000 0.00000 -0.00010 -0.00010 1.82344 A17 1.47733 0.00001 0.00000 0.00024 0.00024 1.47757 A18 1.99803 0.00000 0.00000 0.00013 0.00013 1.99816 A19 1.90428 0.00001 0.00000 0.00017 0.00017 1.90445 A20 1.58428 0.00000 0.00000 0.00016 0.00016 1.58444 A21 1.59403 -0.00002 0.00000 -0.00049 -0.00049 1.59354 A22 2.09415 0.00000 0.00000 0.00000 0.00000 2.09416 A23 2.09516 0.00001 0.00000 0.00015 0.00015 2.09531 A24 2.01005 0.00000 0.00000 -0.00010 -0.00010 2.00995 A25 1.90458 -0.00001 0.00000 -0.00012 -0.00012 1.90445 A26 1.58411 0.00001 0.00000 0.00032 0.00032 1.58443 A27 1.59356 0.00000 0.00000 -0.00002 -0.00002 1.59355 A28 2.09430 -0.00001 0.00000 -0.00014 -0.00014 2.09416 A29 2.09525 0.00000 0.00000 0.00006 0.00006 2.09531 A30 2.00994 0.00000 0.00000 0.00001 0.00001 2.00995 A31 1.48802 -0.00001 0.00000 -0.00029 -0.00029 1.48772 A32 1.38347 0.00000 0.00000 -0.00020 -0.00020 1.38328 D1 -1.01028 -0.00001 0.00000 -0.00020 -0.00020 -1.01048 D2 1.89162 -0.00001 0.00000 -0.00030 -0.00030 1.89132 D3 -3.01620 0.00000 0.00000 0.00016 0.00016 -3.01604 D4 -0.11430 0.00000 0.00000 0.00006 0.00006 -0.11425 D5 0.57814 0.00001 0.00000 0.00040 0.00040 0.57855 D6 -2.80314 0.00001 0.00000 0.00030 0.00030 -2.80284 D7 0.86327 0.00001 0.00000 0.00011 0.00011 0.86337 D8 2.99713 0.00000 0.00000 0.00006 0.00006 2.99719 D9 -1.27562 0.00000 0.00000 0.00009 0.00009 -1.27554 D10 3.05929 0.00000 0.00000 -0.00018 -0.00018 3.05911 D11 -1.09003 -0.00001 0.00000 -0.00023 -0.00023 -1.09026 D12 0.92041 0.00000 0.00000 -0.00020 -0.00020 0.92020 D13 -1.23535 0.00000 0.00000 -0.00008 -0.00008 -1.23543 D14 0.89851 0.00000 0.00000 -0.00013 -0.00013 0.89839 D15 2.90895 0.00000 0.00000 -0.00010 -0.00010 2.90885 D16 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D17 2.90353 0.00000 0.00000 0.00000 0.00000 2.90353 D18 -2.90359 0.00000 0.00000 0.00006 0.00006 -2.90354 D19 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D20 1.01028 0.00001 0.00000 0.00019 0.00019 1.01047 D21 3.01621 -0.00001 0.00000 -0.00017 -0.00017 3.01604 D22 -0.57867 0.00001 0.00000 0.00013 0.00013 -0.57854 D23 -1.89146 0.00000 0.00000 0.00014 0.00014 -1.89132 D24 0.11446 -0.00001 0.00000 -0.00023 -0.00023 0.11424 D25 2.80277 0.00001 0.00000 0.00008 0.00008 2.80285 D26 -0.86320 0.00000 0.00000 -0.00014 -0.00014 -0.86334 D27 -2.99691 0.00000 0.00000 -0.00025 -0.00025 -2.99716 D28 1.27571 0.00000 0.00000 -0.00014 -0.00014 1.27557 D29 -3.05912 0.00000 0.00000 0.00004 0.00004 -3.05908 D30 1.09036 0.00000 0.00000 -0.00007 -0.00007 1.09029 D31 -0.92021 0.00001 0.00000 0.00004 0.00004 -0.92017 D32 1.23562 -0.00001 0.00000 -0.00016 -0.00016 1.23546 D33 -0.89809 -0.00001 0.00000 -0.00026 -0.00026 -0.89835 D34 -2.90866 0.00000 0.00000 -0.00016 -0.00016 -2.90881 D35 2.13146 -0.00001 0.00000 -0.00026 -0.00026 2.13121 D36 -1.43984 0.00000 0.00000 0.00001 0.00001 -1.43983 D37 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D38 -1.78900 -0.00001 0.00000 -0.00021 -0.00021 -1.78922 D39 1.80121 0.00000 0.00000 -0.00004 -0.00004 1.80116 D40 1.78884 0.00000 0.00000 0.00035 0.00035 1.78919 D41 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00001 D42 -2.69309 0.00000 0.00000 0.00027 0.00027 -2.69282 D43 -1.80165 0.00000 0.00000 0.00046 0.00046 -1.80119 D44 2.69259 0.00000 0.00000 0.00021 0.00021 2.69280 D45 -0.00039 0.00001 0.00000 0.00038 0.00038 0.00000 D46 -1.59736 -0.00001 0.00000 -0.00028 -0.00028 -1.59763 D47 1.97225 -0.00002 0.00000 -0.00045 -0.00045 1.97180 D48 -0.86248 0.00000 0.00000 -0.00010 -0.00010 -0.86258 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001182 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-5.586790D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2723 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,8) 1.084 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4072 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0891 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0891 -DE/DX = 0.0 ! ! R9 R(4,5) 2.2723 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0873 -DE/DX = 0.0 ! ! R11 R(4,12) 1.084 -DE/DX = 0.0 ! ! R12 R(5,6) 1.386 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0842 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0863 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0842 -DE/DX = 0.0 ! ! R17 R(12,13) 2.3794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.2868 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0327 -DE/DX = 0.0 ! ! A3 A(2,1,8) 120.6562 -DE/DX = 0.0 ! ! A4 A(6,1,7) 104.4813 -DE/DX = 0.0 ! ! A5 A(6,1,8) 84.6238 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.4888 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0329 -DE/DX = 0.0 ! ! A8 A(1,2,9) 118.6703 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.909 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.0272 -DE/DX = 0.0 ! ! A11 A(2,3,10) 117.912 -DE/DX = 0.0 ! ! A12 A(4,3,10) 118.6711 -DE/DX = 0.0 ! ! A13 A(3,4,5) 102.2931 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.0245 -DE/DX = 0.0 ! ! A15 A(3,4,12) 120.6636 -DE/DX = 0.0 ! ! A16 A(5,4,11) 104.4812 -DE/DX = 0.0 ! ! A17 A(5,4,12) 84.645 -DE/DX = 0.0 ! ! A18 A(11,4,12) 114.4785 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.1069 -DE/DX = 0.0 ! ! A20 A(4,5,13) 90.7727 -DE/DX = 0.0 ! ! A21 A(4,5,14) 91.3311 -DE/DX = 0.0 ! ! A22 A(6,5,13) 119.9862 -DE/DX = 0.0 ! ! A23 A(6,5,14) 120.0435 -DE/DX = 0.0 ! ! A24 A(13,5,14) 115.1676 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.1242 -DE/DX = 0.0 ! ! A26 A(1,6,15) 90.763 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.3044 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.9943 -DE/DX = 0.0 ! ! A29 A(5,6,16) 120.0491 -DE/DX = 0.0 ! ! A30 A(15,6,16) 115.161 -DE/DX = 0.0 ! ! A31 A(4,12,13) 85.2573 -DE/DX = 0.0 ! ! A32 A(5,13,12) 79.2671 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.8845 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 108.3819 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -172.8154 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -6.549 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 33.1253 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -160.6083 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 49.4615 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 171.7227 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -73.0877 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 175.2846 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) -62.4541 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 52.7354 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -70.7802 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 51.4811 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 166.6706 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0025 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 166.3599 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) -166.3637 -DE/DX = 0.0 ! ! D19 D(9,2,3,10) -0.0063 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 57.8849 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 172.8161 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -33.1554 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) -108.373 -DE/DX = 0.0 ! ! D24 D(10,3,4,11) 6.5583 -DE/DX = 0.0 ! ! D25 D(10,3,4,12) 160.5868 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -49.4577 -DE/DX = 0.0 ! ! D27 D(3,4,5,13) -171.7101 -DE/DX = 0.0 ! ! D28 D(3,4,5,14) 73.0927 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -175.2744 -DE/DX = 0.0 ! ! D30 D(11,4,5,13) 62.4731 -DE/DX = 0.0 ! ! D31 D(11,4,5,14) -52.7241 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) 70.7959 -DE/DX = 0.0 ! ! D33 D(12,4,5,13) -51.4566 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -166.6538 -DE/DX = 0.0 ! ! D35 D(3,4,12,13) 122.1238 -DE/DX = 0.0 ! ! D36 D(11,4,12,13) -82.4966 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -0.003 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -102.5023 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 103.2015 -DE/DX = 0.0 ! ! D40 D(13,5,6,1) 102.4929 -DE/DX = 0.0 ! ! D41 D(13,5,6,15) -0.0064 -DE/DX = 0.0 ! ! D42 D(13,5,6,16) -154.3025 -DE/DX = 0.0 ! ! D43 D(14,5,6,1) -103.2268 -DE/DX = 0.0 ! ! D44 D(14,5,6,15) 154.2739 -DE/DX = 0.0 ! ! D45 D(14,5,6,16) -0.0222 -DE/DX = 0.0 ! ! D46 D(6,5,13,12) -91.5219 -DE/DX = 0.0 ! ! D47 D(14,5,13,12) 113.0016 -DE/DX = 0.0 ! ! D48 D(4,12,13,5) -49.4164 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d)|C6H10|LKB10|24-Oct -2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.8929516232,-1.2670047831,-0.0125 015773|C,1.8347265822,-2.0177777578,1.1475466874|C,1.8534786765,-3.424 7164702,1.1277862604|C,1.9313101313,-4.1407013321,-0.0529650442|C,3.85 86915415,-3.3579292037,-0.9672801641|C,3.8400885842,-1.9721929378,-0.9 4765647|H,1.9940997827,-0.1858662761,0.043488591|H,1.4403722892,-1.629 1311413,-0.9285566315|H,2.0001436081,-1.5191058893,2.1015321146|H,2.03 25812432,-3.9454406062,2.067404635|H,2.0612478392,-5.2199172347,-0.027 263964|H,1.4685648284,-3.7654424165,-0.9585967433|H,3.6538364319,-3.89 06139595,-1.8915712257|H,4.4533700362,-3.9030989174,-0.2430217896|H,3. 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File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 14:35:59 2013.