Entering Link 1 = C:\G03W\l1.exe PID= 596. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %mem=250MB %chk=D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_1\Gaussian Input\ReacProd_ TSOpt(toboat).chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-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 -1.04727 2.16163 -1.66072 C -0.21045 1.16608 -1.45781 C -0.50079 -0.04225 -0.60166 C 0.54393 0.16988 0.52727 C 1.18691 1.4498 0.05218 C 1.12325 2.60234 0.68477 H -0.7856 3.00687 -2.26834 H 0.76785 1.1918 -1.90733 H 1.71453 1.38402 -0.88435 H 0.60679 2.70684 1.62139 H 1.58711 3.48863 0.29563 H -2.03171 2.1711 -1.22981 H -0.30655 -1.00149 -1.0713 H -1.49516 -0.08177 -0.1699 H 0.08142 0.268 1.5036 H 1.24386 -0.6585 0.57541 ---------------------- ReacProd_TSOpt(toboat) ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.57637 0.29418 0.44253 C 1.21935 1.5741 -0.03256 C 1.1557 2.72664 0.60002 C -1.01482 2.28592 -1.74546 C -0.178 1.29037 -1.54256 C -0.46835 0.08205 -0.68641 H 1.32097 -0.49318 0.5064 H 1.74697 1.50832 -0.96909 H 0.8003 1.3161 -1.99208 H -1.48536 0.06758 -0.3093 H -0.29695 -0.85365 -1.20942 H 0.15942 0.43499 1.43402 H 1.61956 3.61293 0.21089 H 0.63924 2.83113 1.53664 H -1.99926 2.2954 -1.31456 H -0.75315 3.13116 -2.35309 Iteration 1 RMS(Cart)= 0.08260245 RMS(Int)= 0.22026807 Iteration 2 RMS(Cart)= 0.05219359 RMS(Int)= 0.15838448 Iteration 3 RMS(Cart)= 0.05600103 RMS(Int)= 0.10844522 Iteration 4 RMS(Cart)= 0.05789648 RMS(Int)= 0.06652172 Iteration 5 RMS(Cart)= 0.05003764 RMS(Int)= 0.03231341 Iteration 6 RMS(Cart)= 0.03705163 RMS(Int)= 0.01719377 Iteration 7 RMS(Cart)= 0.00065488 RMS(Int)= 0.01718975 Iteration 8 RMS(Cart)= 0.00000259 RMS(Int)= 0.01718975 Iteration 9 RMS(Cart)= 0.00000008 RMS(Int)= 0.01718975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4127 1.3163 1.5091 estimate D2E/DX2 ! ! R2 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R3 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R4 R(2,3) 1.4127 1.5091 1.3163 estimate D2E/DX2 ! ! R5 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.389 1.5527 3.2259 estimate D2E/DX2 ! ! R7 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R8 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R9 R(4,5) 1.4128 1.5091 1.3163 estimate D2E/DX2 ! ! R10 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R11 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.4125 1.3163 1.5091 estimate D2E/DX2 ! ! R13 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R15 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R16 R(1,6) 2.3896 3.2259 1.5527 estimate D2E/DX2 ! ! A1 A(2,1,7) 119.4877 121.8619 109.9646 estimate D2E/DX2 ! ! A2 A(2,1,12) 118.411 121.8191 109.9634 estimate D2E/DX2 ! ! A3 A(7,1,12) 114.2183 116.3187 107.699 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.7592 124.8019 124.8019 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.6166 119.677 115.5127 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.6163 115.5127 119.677 estimate D2E/DX2 ! ! A7 A(2,3,4) 82.2443 100.0 64.1187 estimate D2E/DX2 ! ! A8 A(2,3,13) 121.295 115.3198 121.8619 estimate D2E/DX2 ! ! A9 A(2,3,14) 120.3319 115.5529 121.8191 estimate D2E/DX2 ! ! A10 A(4,3,13) 102.5916 108.3532 98.0467 estimate D2E/DX2 ! ! A11 A(4,3,14) 108.9043 109.4109 108.8814 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.0838 107.699 116.3187 estimate D2E/DX2 ! ! A13 A(3,4,5) 82.1458 100.0 64.1187 estimate D2E/DX2 ! ! A14 A(3,4,15) 110.1285 112.3255 108.8814 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.8092 111.2115 98.0467 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.4449 112.8481 121.8191 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.4467 112.734 121.8619 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.5745 107.699 116.3187 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.7577 124.8019 124.8019 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.6173 115.5127 119.677 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.617 119.677 115.5127 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.4097 121.8191 112.8481 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.4513 121.8619 112.734 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.5883 116.3187 107.699 estimate D2E/DX2 ! ! A25 A(2,1,6) 82.128 64.1187 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 104.9048 98.0467 113.9035 estimate D2E/DX2 ! ! A27 A(6,1,12) 111.2631 108.8814 115.0661 estimate D2E/DX2 ! ! A28 A(1,6,5) 82.2351 64.1187 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 110.1161 108.8814 112.3255 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7644 98.0467 111.2115 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -152.1018 179.0672 -125.22 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 28.9495 0.1732 55.8447 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -4.7824 -1.158 -6.7897 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 176.269 179.948 174.2751 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -105.2206 -114.6602 -95.8645 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 154.7193 129.4187 -179.0672 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 2.1859 2.621 1.158 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 73.728 64.2751 83.0295 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -26.3321 -51.6461 -0.1732 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -178.8655 -178.4437 -179.948 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -0.019 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 118.5335 119.9099 116.9626 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.5474 -119.2989 -121.5987 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 120.4277 121.0668 121.5987 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -121.0198 -119.0234 -121.4388 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.8993 1.7679 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -119.4968 -121.771 -116.9626 estimate D2E/DX2 ! ! D18 D(14,3,4,15) -0.9444 -1.8612 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 120.9748 118.93 121.4388 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 105.1864 114.6602 95.8645 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -73.7599 -64.2751 -83.0295 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -3.5395 -4.8689 -1.158 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 177.5142 176.1959 179.948 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -153.3697 -127.1611 179.0672 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 27.6839 53.9036 0.1732 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 3.5479 1.158 4.8689 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 153.346 -179.0672 127.1611 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -177.5057 -179.948 -176.1959 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -27.7076 -0.1732 -53.9036 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 105.1823 95.8645 114.6602 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -73.7663 -83.0295 -64.2751 estimate D2E/DX2 ! ! D32 D(2,1,6,5) -0.0168 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -118.5618 -116.9626 -119.9099 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.5353 121.5987 119.2989 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -118.5338 -121.5987 -117.2184 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.9212 121.4388 122.8717 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 1.0183 0.0 2.0805 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 117.4737 116.9626 117.7233 estimate D2E/DX2 ! ! D39 D(12,1,6,10) -1.0712 0.0 -2.1865 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.9741 -121.4388 -122.9778 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -105.2112 -95.8645 -114.6602 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 73.7352 83.0295 64.2751 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -0.820535 2.340350 -1.321287 2 6 0 -0.190907 1.078319 -1.403180 3 6 0 -0.744004 -0.130259 -0.924609 4 6 0 0.867482 0.195454 0.808713 5 6 0 1.162006 1.351299 0.051601 6 6 0 0.791937 2.665968 0.412010 7 1 0 -0.593245 3.096329 -2.057543 8 1 0 0.788858 1.037173 -1.848341 9 1 0 1.693238 1.218688 -0.875765 10 1 0 0.294272 2.837078 1.354796 11 1 0 1.370349 3.510518 0.069354 12 1 0 -1.827141 2.388076 -0.933651 13 1 0 -0.453345 -1.083209 -1.340108 14 1 0 -1.730935 -0.142605 -0.486877 15 1 0 0.371794 0.297728 1.762457 16 1 0 1.498300 -0.677923 0.741479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412750 0.000000 3 C 2.503422 1.412659 0.000000 4 C 3.462208 2.606168 2.389013 0.000000 5 C 2.606437 2.005313 2.604011 1.412778 0.000000 6 C 2.389647 2.604137 3.458981 2.503302 1.412515 7 H 1.079462 2.159266 3.423030 4.331769 3.251849 8 H 2.136868 1.076940 2.136783 2.788299 1.961554 9 H 2.788489 1.961600 2.786071 2.136902 1.076940 10 H 2.941250 3.306821 3.883142 2.757709 2.158429 11 H 2.846603 3.243682 4.325934 3.433537 2.169320 12 H 1.079719 2.147832 2.741401 3.886440 3.313703 13 H 3.443246 2.178315 1.079462 2.827896 3.236208 14 H 2.773110 2.168399 1.079719 2.923117 3.300124 15 H 3.886313 3.308657 2.940833 1.079719 2.159044 16 H 4.329200 3.246131 2.846702 1.079462 2.169508 6 7 8 9 10 6 C 0.000000 7 H 2.864024 0.000000 8 H 2.786067 2.488794 0.000000 9 H 2.136662 3.185928 1.340431 0.000000 10 H 1.079719 3.535386 3.707338 3.090581 0.000000 11 H 1.079462 2.924200 3.183257 2.499998 1.806605 12 H 2.957633 1.813079 3.083025 3.709971 3.152615 13 H 4.321687 4.242974 2.509460 3.181535 4.815609 14 H 3.880846 3.775185 3.097550 3.705309 4.046201 15 H 2.758402 4.832790 3.709256 3.091051 2.573032 16 H 3.433526 5.143351 3.186224 2.500123 3.765777 11 12 13 14 15 11 H 0.000000 12 H 3.534096 0.000000 13 H 5.139530 3.755309 0.000000 14 H 4.824175 2.571617 1.801382 0.000000 15 H 3.766394 4.058800 3.494817 3.110445 0.000000 16 H 4.243956 4.823377 2.882044 3.496196 1.806463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.234850 -1.214429 -0.200741 2 6 0 -1.002323 0.029034 0.428221 3 6 0 -1.153481 1.287664 -0.195163 4 6 0 1.234349 1.212487 -0.195358 5 6 0 1.002010 -0.033673 0.428378 6 6 0 1.153617 -1.289509 -0.200185 7 1 0 -1.539424 -2.062089 0.394191 8 1 0 -0.670185 0.015970 1.452582 9 1 0 0.669620 -0.024980 1.452703 10 1 0 1.523979 -1.334006 -1.213420 11 1 0 1.382804 -2.168817 0.382506 12 1 0 -1.626417 -1.215910 -1.206955 13 1 0 -1.360870 2.177103 0.380273 14 1 0 -1.501509 1.352658 -1.215185 15 1 0 1.606803 1.237689 -1.208491 16 1 0 1.519271 2.072936 0.390887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3170833 3.9185890 2.3845876 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5800132055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.442489113 A.U. after 14 cycles Convg = 0.2641D-08 -V/T = 2.0015 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17344 -11.17238 -11.17157 -11.17107 -11.17066 Alpha occ. eigenvalues -- -11.17028 -1.10983 -1.01754 -0.92859 -0.87977 Alpha occ. eigenvalues -- -0.81927 -0.71511 -0.66630 -0.61352 -0.60474 Alpha occ. eigenvalues -- -0.56927 -0.53902 -0.53808 -0.51157 -0.49304 Alpha occ. eigenvalues -- -0.45414 -0.27066 -0.24885 Alpha virt. eigenvalues -- 0.10695 0.11368 0.24320 0.29520 0.31156 Alpha virt. eigenvalues -- 0.31966 0.34941 0.35067 0.36361 0.36566 Alpha virt. eigenvalues -- 0.37150 0.39874 0.48494 0.50247 0.54390 Alpha virt. eigenvalues -- 0.57969 0.62452 0.82483 0.85921 0.95265 Alpha virt. eigenvalues -- 0.96751 0.98243 1.02397 1.02932 1.03748 Alpha virt. eigenvalues -- 1.04899 1.07020 1.10992 1.16304 1.23464 Alpha virt. eigenvalues -- 1.24617 1.25594 1.26115 1.31574 1.32223 Alpha virt. eigenvalues -- 1.36004 1.36222 1.36921 1.37611 1.38147 Alpha virt. eigenvalues -- 1.45294 1.45444 1.60294 1.62357 1.77635 Alpha virt. eigenvalues -- 1.78368 1.79341 2.06684 2.13655 2.38545 Alpha virt. eigenvalues -- 3.02267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269132 0.463970 -0.075077 -0.004667 -0.060953 0.035746 2 C 0.463970 5.847533 0.475325 -0.061449 -0.502143 -0.061389 3 C -0.075077 0.475325 5.269127 0.028174 -0.061926 -0.004998 4 C -0.004667 -0.061449 0.028174 5.270432 0.472288 -0.075082 5 C -0.060953 -0.502143 -0.061926 0.472288 5.846916 0.467370 6 C 0.035746 -0.061389 -0.004998 -0.075082 0.467370 5.266843 7 H 0.392028 -0.050237 0.002130 -0.000017 0.000575 -0.001938 8 H -0.044141 0.419901 -0.044417 0.001488 -0.038716 0.001712 9 H 0.001659 -0.038714 0.001543 -0.044211 0.419950 -0.044294 10 H -0.001040 0.001202 0.000149 0.000179 -0.052700 0.395429 11 H -0.001850 0.000546 -0.000020 0.002048 -0.048760 0.391589 12 H 0.395910 -0.054456 0.000179 0.000144 0.001255 -0.000819 13 H 0.001977 -0.047448 0.391035 -0.001756 0.000558 -0.000021 14 H 0.000225 -0.051044 0.394784 -0.001231 0.001164 0.000150 15 H 0.000143 0.001209 -0.001004 0.395222 -0.052558 0.000239 16 H -0.000019 0.000584 -0.001856 0.391417 -0.048711 0.002045 7 8 9 10 11 12 1 C 0.392028 -0.044141 0.001659 -0.001040 -0.001850 0.395910 2 C -0.050237 0.419901 -0.038714 0.001202 0.000546 -0.054456 3 C 0.002130 -0.044417 0.001543 0.000149 -0.000020 0.000179 4 C -0.000017 0.001488 -0.044211 0.000179 0.002048 0.000144 5 C 0.000575 -0.038716 0.419950 -0.052700 -0.048760 0.001255 6 C -0.001938 0.001712 -0.044294 0.395429 0.391589 -0.000819 7 H 0.469117 -0.001488 0.000114 0.000003 -0.000122 -0.025176 8 H -0.001488 0.482276 -0.020335 -0.000070 0.000116 0.002140 9 H 0.000114 -0.020335 0.482044 0.002061 -0.001335 -0.000070 10 H 0.000003 -0.000070 0.002061 0.470308 -0.025658 -0.000142 11 H -0.000122 0.000116 -0.001335 -0.025658 0.468015 0.000003 12 H -0.025176 0.002140 -0.000070 -0.000142 0.000003 0.471070 13 H -0.000051 -0.001168 0.000111 0.000001 -0.000001 0.000013 14 H 0.000009 0.001989 -0.000067 -0.000016 0.000001 0.001573 15 H 0.000001 -0.000067 0.002054 0.001568 0.000010 -0.000015 16 H 0.000000 0.000108 -0.001306 0.000011 -0.000051 0.000001 13 14 15 16 1 C 0.001977 0.000225 0.000143 -0.000019 2 C -0.047448 -0.051044 0.001209 0.000584 3 C 0.391035 0.394784 -0.001004 -0.001856 4 C -0.001756 -0.001231 0.395222 0.391417 5 C 0.000558 0.001164 -0.052558 -0.048711 6 C -0.000021 0.000150 0.000239 0.002045 7 H -0.000051 0.000009 0.000001 0.000000 8 H -0.001168 0.001989 -0.000067 0.000108 9 H 0.000111 -0.000067 0.002054 -0.001306 10 H 0.000001 -0.000016 0.001568 0.000011 11 H -0.000001 0.000001 0.000010 -0.000051 12 H 0.000013 0.001573 -0.000015 0.000001 13 H 0.467073 -0.026103 0.000007 -0.000137 14 H -0.026103 0.469448 -0.000151 0.000007 15 H 0.000007 -0.000151 0.470143 -0.025736 16 H -0.000137 0.000007 -0.025736 0.468094 Mulliken atomic charges: 1 1 C -0.373043 2 C -0.343390 3 C -0.373150 4 C -0.372979 5 C -0.343608 6 C -0.372581 7 H 0.215054 8 H 0.240670 9 H 0.240795 10 H 0.208715 11 H 0.215468 12 H 0.208391 13 H 0.215911 14 H 0.209262 15 H 0.208934 16 H 0.215551 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.050401 2 C -0.102720 3 C 0.052023 4 C 0.051506 5 C -0.102813 6 C 0.051603 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 592.0357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0075 Y= 0.0658 Z= 0.3235 Tot= 0.3302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1599 YY= -36.8690 ZZ= -36.6172 XY= 0.2435 XZ= -0.0089 YZ= -0.1262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2779 YY= 2.0130 ZZ= 2.2648 XY= 0.2435 XZ= -0.0089 YZ= -0.1262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= 0.6655 ZZZ= -0.1923 XYY= 0.0749 XXY= -0.2641 XXZ= -5.9637 XZZ= 0.0059 YZZ= 0.0897 YYZ= 2.9474 XYZ= 0.4240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.9026 YYYY= -329.5830 ZZZZ= -91.1117 XXXY= 3.7152 XXXZ= -0.0412 YYYX= -1.1350 YYYZ= -0.4644 ZZZX= -0.0192 ZZZY= -0.3044 XXYY= -104.7639 XXZZ= -74.7531 YYZZ= -71.5682 XXYZ= -0.1747 YYXZ= -0.0240 ZZXY= 0.0218 N-N= 2.285800132055D+02 E-N=-9.951122722316D+02 KE= 2.310847291172D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007296656 -0.045343447 -0.010471863 2 6 -0.131496710 -0.024354429 -0.097676304 3 6 0.005532973 0.037583628 -0.021389187 4 6 0.017109233 0.042361392 -0.011012468 5 6 0.088247524 0.022889717 0.138301009 6 6 0.016587827 -0.040083501 0.001125811 7 1 0.011143159 0.001697375 0.011933793 8 1 -0.041745372 -0.006912823 -0.033374573 9 1 0.030165837 0.007872397 0.043939132 10 1 -0.003661473 -0.004265988 -0.005786847 11 1 -0.009342629 -0.004503129 -0.012051286 12 1 0.006285883 0.000079986 0.005360851 13 1 0.012167300 0.005375130 0.008488712 14 1 0.005488658 0.005814387 0.002460427 15 1 -0.004027875 0.002088755 -0.006815140 16 1 -0.009750990 -0.000299450 -0.013032066 ------------------------------------------------------------------- Cartesian Forces: Max 0.138301009 RMS 0.038239552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093971814 RMS 0.031557090 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.05614 0.01824 0.01921 0.01922 0.03316 Eigenvalues --- 0.03361 0.03881 0.04296 0.05154 0.05203 Eigenvalues --- 0.05229 0.05354 0.00752 0.06106 0.07409 Eigenvalues --- 0.07693 0.07755 0.08072 0.08214 0.08700 Eigenvalues --- 0.08733 0.10221 0.10329 0.12362 0.15989 Eigenvalues --- 0.15997 0.17490 0.21968 0.36026 0.36028 Eigenvalues --- 0.36028 0.36028 0.36057 0.36059 0.36059 Eigenvalues --- 0.36059 0.36367 0.36367 0.38837 0.41356 Eigenvalues --- 0.42716 0.435831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06610 0.00417 0.00346 -0.06609 0.00000 R6 R7 R8 R9 R10 1 0.57327 -0.00417 -0.00346 -0.06610 -0.00346 R11 R12 R13 R14 R15 1 -0.00417 0.06609 0.00000 0.00346 0.00417 R16 A1 A2 A3 A4 1 -0.57327 -0.03695 -0.03660 -0.02564 -0.00006 A5 A6 A7 A8 A9 1 -0.01307 0.01313 -0.11193 0.02023 0.01920 A10 A11 A12 A13 A14 1 -0.03323 0.00076 0.02658 -0.11167 -0.00820 A15 A16 A17 A18 A19 1 -0.04203 0.02754 0.02821 0.02616 -0.00001 A20 A21 A22 A23 A24 1 0.01310 -0.01309 -0.02763 -0.02831 -0.02614 A25 A26 A27 A28 A29 1 0.11162 0.05029 0.01669 0.11188 0.00820 A30 D1 D2 D3 D4 1 0.04193 0.17602 0.17587 -0.01934 -0.01949 D5 D6 D7 D8 D9 1 0.05639 0.16231 -0.00579 0.05630 0.16221 D10 D11 D12 D13 D14 1 -0.00589 -0.00004 -0.00925 -0.00709 0.00154 D15 D16 D17 D18 D19 1 -0.00767 -0.00551 0.01504 0.00583 0.00799 D20 D21 D22 D23 D24 1 -0.05641 -0.05631 0.01309 0.01319 -0.16963 D25 D26 D27 D28 D29 1 -0.16953 0.01307 -0.16970 0.01322 -0.16955 D30 D31 D32 D33 D34 1 0.05649 0.05633 0.00004 -0.00922 -0.00700 D35 D36 D37 D38 D39 1 0.01350 0.00423 0.00646 0.00244 -0.00682 D40 D41 D42 1 -0.00460 -0.05647 -0.05632 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06610 0.06610 0.00103 0.05614 2 R2 0.00417 0.00417 0.00000 0.01824 3 R3 0.00346 0.00346 0.02092 0.01921 4 R4 -0.06609 -0.06609 -0.01392 0.01922 5 R5 0.00000 0.00000 0.00179 0.03316 6 R6 0.57327 0.57327 -0.06452 0.03361 7 R7 -0.00417 -0.00417 0.00030 0.03881 8 R8 -0.00346 -0.00346 0.06569 0.04296 9 R9 -0.06610 -0.06610 -0.00649 0.05154 10 R10 -0.00346 -0.00346 -0.00678 0.05203 11 R11 -0.00417 -0.00417 0.00509 0.05229 12 R12 0.06609 0.06609 -0.00191 0.05354 13 R13 0.00000 0.00000 -0.00004 0.00752 14 R14 0.00346 0.00346 -0.00090 0.06106 15 R15 0.00417 0.00417 -0.00112 0.07409 16 R16 -0.57327 -0.57327 0.00276 0.07693 17 A1 -0.03695 -0.03695 -0.00015 0.07755 18 A2 -0.03660 -0.03660 -0.00027 0.08072 19 A3 -0.02564 -0.02564 -0.00537 0.08214 20 A4 -0.00006 -0.00006 -0.00092 0.08700 21 A5 -0.01307 -0.01307 -0.00128 0.08733 22 A6 0.01313 0.01313 -0.00091 0.10221 23 A7 -0.11193 -0.11193 -0.07544 0.10329 24 A8 0.02023 0.02023 -0.00008 0.12362 25 A9 0.01920 0.01920 -0.00018 0.15989 26 A10 -0.03323 -0.03323 -0.00008 0.15997 27 A11 0.00076 0.00076 0.00012 0.17490 28 A12 0.02658 0.02658 0.04943 0.21968 29 A13 -0.11167 -0.11167 0.00003 0.36026 30 A14 -0.00820 -0.00820 -0.00287 0.36028 31 A15 -0.04203 -0.04203 -0.00002 0.36028 32 A16 0.02754 0.02754 -0.00279 0.36028 33 A17 0.02821 0.02821 0.00003 0.36057 34 A18 0.02616 0.02616 -0.00312 0.36059 35 A19 -0.00001 -0.00001 -0.00064 0.36059 36 A20 0.01310 0.01310 -0.00342 0.36059 37 A21 -0.01309 -0.01309 -0.01196 0.36367 38 A22 -0.02763 -0.02763 -0.01196 0.36367 39 A23 -0.02831 -0.02831 -0.00001 0.38837 40 A24 -0.02614 -0.02614 0.00044 0.41356 41 A25 0.11162 0.11162 -0.00245 0.42716 42 A26 0.05029 0.05029 -0.06459 0.43583 43 A27 0.01669 0.01669 0.000001000.00000 44 A28 0.11188 0.11188 0.000001000.00000 45 A29 0.00820 0.00820 0.000001000.00000 46 A30 0.04193 0.04193 0.000001000.00000 47 D1 0.17602 0.17602 0.000001000.00000 48 D2 0.17587 0.17587 0.000001000.00000 49 D3 -0.01934 -0.01934 0.000001000.00000 50 D4 -0.01949 -0.01949 0.000001000.00000 51 D5 0.05639 0.05639 0.000001000.00000 52 D6 0.16231 0.16231 0.000001000.00000 53 D7 -0.00579 -0.00579 0.000001000.00000 54 D8 0.05630 0.05630 0.000001000.00000 55 D9 0.16221 0.16221 0.000001000.00000 56 D10 -0.00589 -0.00589 0.000001000.00000 57 D11 -0.00004 -0.00004 0.000001000.00000 58 D12 -0.00925 -0.00925 0.000001000.00000 59 D13 -0.00709 -0.00709 0.000001000.00000 60 D14 0.00154 0.00154 0.000001000.00000 61 D15 -0.00767 -0.00767 0.000001000.00000 62 D16 -0.00551 -0.00551 0.000001000.00000 63 D17 0.01504 0.01504 0.000001000.00000 64 D18 0.00583 0.00583 0.000001000.00000 65 D19 0.00799 0.00799 0.000001000.00000 66 D20 -0.05641 -0.05641 0.000001000.00000 67 D21 -0.05631 -0.05631 0.000001000.00000 68 D22 0.01309 0.01309 0.000001000.00000 69 D23 0.01319 0.01319 0.000001000.00000 70 D24 -0.16963 -0.16963 0.000001000.00000 71 D25 -0.16953 -0.16953 0.000001000.00000 72 D26 0.01307 0.01307 0.000001000.00000 73 D27 -0.16970 -0.16970 0.000001000.00000 74 D28 0.01322 0.01322 0.000001000.00000 75 D29 -0.16955 -0.16955 0.000001000.00000 76 D30 0.05649 0.05649 0.000001000.00000 77 D31 0.05633 0.05633 0.000001000.00000 78 D32 0.00004 0.00004 0.000001000.00000 79 D33 -0.00922 -0.00922 0.000001000.00000 80 D34 -0.00700 -0.00700 0.000001000.00000 81 D35 0.01350 0.01350 0.000001000.00000 82 D36 0.00423 0.00423 0.000001000.00000 83 D37 0.00646 0.00646 0.000001000.00000 84 D38 0.00244 0.00244 0.000001000.00000 85 D39 -0.00682 -0.00682 0.000001000.00000 86 D40 -0.00460 -0.00460 0.000001000.00000 87 D41 -0.05647 -0.05647 0.000001000.00000 88 D42 -0.05632 -0.05632 0.000001000.00000 RFO step: Lambda0=5.615508085D-02 Lambda=-1.07181953D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.02949981 RMS(Int)= 0.00047166 Iteration 2 RMS(Cart)= 0.00067891 RMS(Int)= 0.00019864 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00019864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66971 -0.06174 0.00000 -0.02014 -0.02014 2.64957 R2 2.03989 -0.00460 0.00000 -0.00128 -0.00128 2.03861 R3 2.04037 -0.00393 0.00000 -0.00106 -0.00106 2.03931 R4 2.66954 -0.06738 0.00000 0.01948 0.01948 2.68902 R5 2.03512 -0.02392 0.00000 -0.00014 -0.00014 2.03498 R6 4.51458 0.09397 0.00000 -0.17024 -0.17023 4.34435 R7 2.03989 -0.00474 0.00000 0.00122 0.00122 2.04111 R8 2.04037 -0.00409 0.00000 0.00101 0.00101 2.04139 R9 2.66976 -0.06584 0.00000 0.01949 0.01949 2.68926 R10 2.04037 -0.00397 0.00000 0.00101 0.00101 2.04139 R11 2.03989 -0.00464 0.00000 0.00122 0.00122 2.04111 R12 2.66927 -0.06346 0.00000 -0.02015 -0.02014 2.64912 R13 2.03512 -0.02393 0.00000 -0.00014 -0.00014 2.03498 R14 2.04037 -0.00404 0.00000 -0.00106 -0.00106 2.03931 R15 2.03989 -0.00470 0.00000 -0.00128 -0.00128 2.03861 R16 4.51578 0.09183 0.00000 0.17365 0.17364 4.68942 A1 2.08545 -0.00478 0.00000 0.01104 0.01032 2.09577 A2 2.06666 -0.00758 0.00000 0.01090 0.01040 2.07706 A3 1.99349 0.01043 0.00000 0.00777 0.00733 2.00082 A4 2.17746 0.04548 0.00000 0.00033 0.00034 2.17780 A5 2.05280 -0.02268 0.00000 0.00376 0.00376 2.05656 A6 2.05279 -0.02320 0.00000 -0.00410 -0.00410 2.04869 A7 1.43543 0.03892 0.00000 0.03414 0.03410 1.46954 A8 2.11700 -0.00518 0.00000 -0.00613 -0.00670 2.11030 A9 2.10019 -0.00791 0.00000 -0.00586 -0.00617 2.09402 A10 1.79056 0.01098 0.00000 0.01009 0.01022 1.80078 A11 1.90074 -0.04774 0.00000 -0.00081 -0.00076 1.89998 A12 1.97368 0.01084 0.00000 -0.00787 -0.00809 1.96559 A13 1.43371 0.03904 0.00000 0.03406 0.03405 1.46776 A14 1.92210 -0.04779 0.00000 0.00187 0.00197 1.92408 A15 1.81181 0.01083 0.00000 0.01272 0.01289 1.82470 A16 2.08471 -0.00778 0.00000 -0.00835 -0.00876 2.07595 A17 2.10219 -0.00495 0.00000 -0.00852 -0.00917 2.09302 A18 1.98225 0.01073 0.00000 -0.00776 -0.00807 1.97418 A19 2.17743 0.04551 0.00000 0.00032 0.00033 2.17776 A20 2.05281 -0.02306 0.00000 -0.00409 -0.00410 2.04871 A21 2.05280 -0.02285 0.00000 0.00377 0.00376 2.05657 A22 2.08409 -0.00780 0.00000 0.00820 0.00779 2.09188 A23 2.10227 -0.00515 0.00000 0.00843 0.00780 2.11007 A24 1.98249 0.01070 0.00000 0.00793 0.00762 1.99011 A25 1.43340 0.03960 0.00000 -0.03291 -0.03293 1.40048 A26 1.83093 0.01087 0.00000 -0.01497 -0.01475 1.81618 A27 1.94191 -0.04778 0.00000 -0.00560 -0.00545 1.93645 A28 1.43527 0.03958 0.00000 -0.03299 -0.03303 1.40224 A29 1.92189 -0.04790 0.00000 -0.00305 -0.00295 1.91894 A30 1.81103 0.01087 0.00000 -0.01246 -0.01228 1.79875 D1 -2.65468 -0.02962 0.00000 -0.05339 -0.05358 -2.70826 D2 0.50526 -0.00294 0.00000 -0.05290 -0.05308 0.45219 D3 -0.08347 -0.02995 0.00000 0.00514 0.00529 -0.07818 D4 3.07647 -0.00327 0.00000 0.00563 0.00579 3.08226 D5 -1.83645 0.06453 0.00000 -0.01587 -0.01589 -1.85233 D6 2.70036 0.02843 0.00000 -0.04813 -0.04802 2.65234 D7 0.03815 0.03107 0.00000 0.00242 0.00236 0.04051 D8 1.28680 0.03786 0.00000 -0.01629 -0.01631 1.27048 D9 -0.45958 0.00175 0.00000 -0.04854 -0.04845 -0.50803 D10 -3.12179 0.00440 0.00000 0.00201 0.00193 -3.11986 D11 -0.00033 0.00015 0.00000 0.00001 0.00002 -0.00031 D12 2.06880 0.00319 0.00000 0.00285 0.00281 2.07161 D13 -2.08649 -0.00252 0.00000 0.00207 0.00187 -2.08463 D14 2.10186 0.00152 0.00000 -0.00043 -0.00022 2.10164 D15 -2.11219 0.00456 0.00000 0.00241 0.00257 -2.10962 D16 0.01570 -0.00115 0.00000 0.00163 0.00163 0.01732 D17 -2.08561 -0.00203 0.00000 -0.00456 -0.00452 -2.09014 D18 -0.01648 0.00101 0.00000 -0.00173 -0.00173 -0.01821 D19 2.11141 -0.00470 0.00000 -0.00250 -0.00267 2.10874 D20 1.83585 -0.06423 0.00000 0.01588 0.01590 1.85175 D21 -1.28735 -0.03754 0.00000 0.01630 0.01633 -1.27103 D22 -0.06178 -0.03039 0.00000 -0.00460 -0.00449 -0.06626 D23 3.09821 -0.00370 0.00000 -0.00418 -0.00406 3.09414 D24 -2.67681 -0.02924 0.00000 0.05030 0.05015 -2.62665 D25 0.48318 -0.00255 0.00000 0.05072 0.05058 0.53375 D26 0.06192 0.03057 0.00000 -0.00324 -0.00334 0.05858 D27 2.67639 0.02888 0.00000 0.05148 0.05161 2.72801 D28 -3.09806 0.00388 0.00000 -0.00374 -0.00384 -3.10190 D29 -0.48359 0.00219 0.00000 0.05099 0.05111 -0.43248 D30 1.83578 -0.06389 0.00000 -0.01798 -0.01797 1.81781 D31 -1.28747 -0.03722 0.00000 -0.01749 -0.01747 -1.30493 D32 -0.00029 0.00013 0.00000 -0.00001 -0.00001 -0.00030 D33 -2.06929 -0.00301 0.00000 0.00269 0.00272 -2.06657 D34 2.08629 0.00271 0.00000 0.00215 0.00233 2.08862 D35 -2.06881 -0.00381 0.00000 -0.00413 -0.00430 -2.07310 D36 2.14538 -0.00695 0.00000 -0.00142 -0.00156 2.14382 D37 0.01777 -0.00122 0.00000 -0.00196 -0.00195 0.01582 D38 2.05030 0.00428 0.00000 -0.00064 -0.00067 2.04963 D39 -0.01870 0.00114 0.00000 0.00207 0.00206 -0.01664 D40 -2.14630 0.00687 0.00000 0.00153 0.00167 -2.14463 D41 -1.83628 0.06424 0.00000 0.01798 0.01797 -1.81831 D42 1.28692 0.03755 0.00000 0.01749 0.01747 1.30439 Item Value Threshold Converged? Maximum Force 0.093972 0.000450 NO RMS Force 0.031557 0.000300 NO Maximum Displacement 0.071553 0.001800 NO RMS Displacement 0.029511 0.001200 NO Predicted change in Energy= 1.652034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846609 2.327707 -1.358937 2 6 0 -0.192277 1.088593 -1.406931 3 6 0 -0.718107 -0.127604 -0.888078 4 6 0 0.832140 0.185815 0.780330 5 6 0 1.162529 1.362104 0.050685 6 6 0 0.827344 2.666000 0.441466 7 1 0 -0.610933 3.091990 -2.082889 8 1 0 0.786978 1.054109 -1.853598 9 1 0 1.694452 1.236368 -0.877156 10 1 0 0.326865 2.832783 1.382893 11 1 0 1.395566 3.512989 0.090024 12 1 0 -1.850627 2.374427 -0.966063 13 1 0 -0.434849 -1.079968 -1.311636 14 1 0 -1.704953 -0.145168 -0.449013 15 1 0 0.338024 0.284828 1.735839 16 1 0 1.472580 -0.681987 0.722112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402091 0.000000 3 C 2.503353 1.422969 0.000000 4 C 3.461555 2.578478 2.298931 0.000000 5 C 2.637434 2.008719 2.576295 1.423093 0.000000 6 C 2.481534 2.635225 3.458371 2.503231 1.401856 7 H 1.078786 2.155410 3.435819 4.327394 3.269528 8 H 2.129636 1.076866 2.143352 2.773725 1.965246 9 H 2.807156 1.965259 2.771458 2.143479 1.076866 10 H 3.024859 3.330890 3.874683 2.761308 2.153139 11 H 2.920913 3.261874 4.321831 3.444424 2.163830 12 H 1.079159 2.144261 2.747516 3.877776 3.337316 13 H 3.432788 2.184166 1.080108 2.753869 3.220443 14 H 2.771250 2.174387 1.080255 2.838604 3.277807 15 H 3.892859 3.286984 2.858401 1.080256 2.163349 16 H 4.332166 3.231026 2.774736 1.080109 2.173766 6 7 8 9 10 6 C 0.000000 7 H 2.936405 0.000000 8 H 2.804842 2.481872 0.000000 9 H 2.129433 3.195610 1.345424 0.000000 10 H 1.079158 3.599764 3.721594 3.086528 0.000000 11 H 1.078786 2.987446 3.192826 2.491541 1.810059 12 H 3.039355 1.816325 3.080246 3.724334 3.235607 13 H 4.324208 4.246302 2.518109 3.176178 4.811478 14 H 3.886920 3.787562 3.101748 3.694306 4.043804 15 H 2.754055 4.833567 3.698299 3.094038 2.572308 16 H 3.421127 5.143148 3.180938 2.507384 3.755383 11 12 13 14 15 11 H 0.000000 12 H 3.598529 0.000000 13 H 5.139098 3.749226 0.000000 14 H 4.825546 2.576222 1.797535 0.000000 15 H 3.774669 4.056710 3.427406 3.021959 0.000000 16 H 4.243029 4.820302 2.816524 3.428764 1.802663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.279362 -1.206663 -0.205388 2 6 0 -1.004732 0.013600 0.428169 3 6 0 -1.109979 1.290906 -0.190098 4 6 0 1.187896 1.221252 -0.190304 5 6 0 1.003074 -0.046946 0.428330 6 6 0 1.201031 -1.281902 -0.204835 7 1 0 -1.567765 -2.066392 0.378965 8 1 0 -0.673873 -0.015035 1.452548 9 1 0 0.670968 -0.054641 1.452677 10 1 0 1.568643 -1.312851 -1.218978 11 1 0 1.417872 -2.169796 0.368229 12 1 0 -1.664915 -1.197865 -1.213284 13 1 0 -1.329514 2.173197 0.392998 14 1 0 -1.457050 1.369956 -1.210021 15 1 0 1.562877 1.259399 -1.202670 16 1 0 1.485188 2.072546 0.404298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3205434 3.9115539 2.3829753 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5744988868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.449555415 A.U. after 15 cycles Convg = 0.2780D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321733 -0.066926485 -0.031458923 2 6 -0.128464078 0.012522681 -0.101053253 3 6 0.017488320 0.020078970 0.012244222 4 6 -0.010862194 0.017211531 -0.020955597 5 6 0.085078217 0.058381030 0.128235453 6 6 0.040908811 -0.055734638 0.014074649 7 1 0.012401326 0.003557257 0.014009892 8 1 -0.041230128 -0.007305055 -0.033002988 9 1 0.029969727 0.007332331 0.043485538 10 1 -0.004556317 -0.003726499 -0.005698441 11 1 -0.011852125 -0.003153393 -0.013851589 12 1 0.005979636 0.000463949 0.005952337 13 1 0.009596472 0.006579663 0.004455470 14 1 0.005352413 0.006225458 0.000997818 15 1 -0.002937278 0.002550344 -0.006784642 16 1 -0.006551072 0.001942855 -0.010649946 ------------------------------------------------------------------- Cartesian Forces: Max 0.128464078 RMS 0.039023397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.108822188 RMS 0.031068127 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- -0.13261 0.00751 0.01822 0.01921 0.01922 Eigenvalues --- 0.03310 0.03321 0.03891 0.04156 0.04981 Eigenvalues --- 0.05061 0.05401 0.05499 0.05917 0.07359 Eigenvalues --- 0.07629 0.07787 0.08113 0.08139 0.08650 Eigenvalues --- 0.08683 0.10239 0.10323 0.12362 0.15961 Eigenvalues --- 0.15997 0.17507 0.21924 0.33851 0.36028 Eigenvalues --- 0.36028 0.36028 0.36028 0.36057 0.36059 Eigenvalues --- 0.36059 0.36060 0.36367 0.36368 0.38833 Eigenvalues --- 0.41365 0.435621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06613 0.00416 0.00345 -0.06605 -0.00001 R6 R7 R8 R9 R10 1 0.57327 -0.00417 -0.00346 -0.06604 -0.00346 R11 R12 R13 R14 R15 1 -0.00417 0.06609 -0.00001 0.00345 0.00416 R16 A1 A2 A3 A4 1 -0.57300 -0.03217 -0.03328 -0.02274 0.00014 A5 A6 A7 A8 A9 1 -0.01316 0.01303 -0.11164 0.02394 0.02135 A10 A11 A12 A13 A14 1 -0.03408 0.00030 0.02803 -0.11153 -0.00900 A15 A16 A17 A18 A19 1 -0.04317 0.03033 0.03254 0.02828 0.00018 A20 A21 A22 A23 A24 1 0.01301 -0.01318 -0.02490 -0.02409 -0.02407 A25 A26 A27 A28 A29 1 0.11181 0.04880 0.01575 0.11222 0.00757 A30 D1 D2 D3 D4 1 0.04072 0.17727 0.17709 -0.02039 -0.02057 D5 D6 D7 D8 D9 1 0.05661 0.16172 -0.00533 0.05653 0.16164 D10 D11 D12 D13 D14 1 -0.00541 -0.00007 -0.00897 -0.00577 0.00021 D15 D16 D17 D18 D19 1 -0.00870 -0.00550 0.01473 0.00582 0.00902 D20 D21 D22 D23 D24 1 -0.05668 -0.05659 0.01232 0.01240 -0.16874 D25 D26 D27 D28 D29 1 -0.16866 0.01377 -0.17059 0.01394 -0.17042 D30 D31 D32 D33 D34 1 0.05638 0.05620 0.00002 -0.00948 -0.00828 D35 D36 D37 D38 D39 1 0.01471 0.00521 0.00642 0.00272 -0.00678 D40 D41 D42 1 -0.00557 -0.05641 -0.05624 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06613 0.06613 -0.03850 -0.13261 2 R2 0.00416 0.00416 -0.00004 0.00751 3 R3 0.00345 0.00345 0.00003 0.01822 4 R4 -0.06605 -0.06605 -0.01965 0.01921 5 R5 -0.00001 -0.00001 0.01558 0.01922 6 R6 0.57327 0.57327 0.00862 0.03310 7 R7 -0.00417 -0.00417 0.06700 0.03321 8 R8 -0.00346 -0.00346 0.00032 0.03891 9 R9 -0.06604 -0.06604 0.05667 0.04156 10 R10 -0.00346 -0.00346 0.00156 0.04981 11 R11 -0.00417 -0.00417 0.00169 0.05061 12 R12 0.06609 0.06609 0.00357 0.05401 13 R13 -0.00001 -0.00001 -0.00456 0.05499 14 R14 0.00345 0.00345 0.00882 0.05917 15 R15 0.00416 0.00416 0.00122 0.07359 16 R16 -0.57300 -0.57300 -0.00778 0.07629 17 A1 -0.03217 -0.03217 0.00865 0.07787 18 A2 -0.03328 -0.03328 -0.00089 0.08113 19 A3 -0.02274 -0.02274 -0.00076 0.08139 20 A4 0.00014 0.00014 -0.00534 0.08650 21 A5 -0.01316 -0.01316 -0.00071 0.08683 22 A6 0.01303 0.01303 -0.00456 0.10239 23 A7 -0.11164 -0.11164 -0.07229 0.10323 24 A8 0.02394 0.02394 -0.00009 0.12362 25 A9 0.02135 0.02135 0.00256 0.15961 26 A10 -0.03408 -0.03408 0.00008 0.15997 27 A11 0.00030 0.00030 0.00016 0.17507 28 A12 0.02803 0.02803 0.04734 0.21924 29 A13 -0.11153 -0.11153 0.01929 0.33851 30 A14 -0.00900 -0.00900 -0.00140 0.36028 31 A15 -0.04317 -0.04317 -0.00131 0.36028 32 A16 0.03033 0.03033 -0.00169 0.36028 33 A17 0.03254 0.03254 -0.00312 0.36028 34 A18 0.02828 0.02828 0.00021 0.36057 35 A19 0.00018 0.00018 -0.00019 0.36059 36 A20 0.01301 0.01301 -0.00169 0.36059 37 A21 -0.01318 -0.01318 -0.00448 0.36060 38 A22 -0.02490 -0.02490 -0.00159 0.36367 39 A23 -0.02409 -0.02409 -0.01704 0.36368 40 A24 -0.02407 -0.02407 0.00001 0.38833 41 A25 0.11181 0.11181 0.00042 0.41365 42 A26 0.04880 0.04880 -0.06308 0.43562 43 A27 0.01575 0.01575 0.000001000.00000 44 A28 0.11222 0.11222 0.000001000.00000 45 A29 0.00757 0.00757 0.000001000.00000 46 A30 0.04072 0.04072 0.000001000.00000 47 D1 0.17727 0.17727 0.000001000.00000 48 D2 0.17709 0.17709 0.000001000.00000 49 D3 -0.02039 -0.02039 0.000001000.00000 50 D4 -0.02057 -0.02057 0.000001000.00000 51 D5 0.05661 0.05661 0.000001000.00000 52 D6 0.16172 0.16172 0.000001000.00000 53 D7 -0.00533 -0.00533 0.000001000.00000 54 D8 0.05653 0.05653 0.000001000.00000 55 D9 0.16164 0.16164 0.000001000.00000 56 D10 -0.00541 -0.00541 0.000001000.00000 57 D11 -0.00007 -0.00007 0.000001000.00000 58 D12 -0.00897 -0.00897 0.000001000.00000 59 D13 -0.00577 -0.00577 0.000001000.00000 60 D14 0.00021 0.00021 0.000001000.00000 61 D15 -0.00870 -0.00870 0.000001000.00000 62 D16 -0.00550 -0.00550 0.000001000.00000 63 D17 0.01473 0.01473 0.000001000.00000 64 D18 0.00582 0.00582 0.000001000.00000 65 D19 0.00902 0.00902 0.000001000.00000 66 D20 -0.05668 -0.05668 0.000001000.00000 67 D21 -0.05659 -0.05659 0.000001000.00000 68 D22 0.01232 0.01232 0.000001000.00000 69 D23 0.01240 0.01240 0.000001000.00000 70 D24 -0.16874 -0.16874 0.000001000.00000 71 D25 -0.16866 -0.16866 0.000001000.00000 72 D26 0.01377 0.01377 0.000001000.00000 73 D27 -0.17059 -0.17059 0.000001000.00000 74 D28 0.01394 0.01394 0.000001000.00000 75 D29 -0.17042 -0.17042 0.000001000.00000 76 D30 0.05638 0.05638 0.000001000.00000 77 D31 0.05620 0.05620 0.000001000.00000 78 D32 0.00002 0.00002 0.000001000.00000 79 D33 -0.00948 -0.00948 0.000001000.00000 80 D34 -0.00828 -0.00828 0.000001000.00000 81 D35 0.01471 0.01471 0.000001000.00000 82 D36 0.00521 0.00521 0.000001000.00000 83 D37 0.00642 0.00642 0.000001000.00000 84 D38 0.00272 0.00272 0.000001000.00000 85 D39 -0.00678 -0.00678 0.000001000.00000 86 D40 -0.00557 -0.00557 0.000001000.00000 87 D41 -0.05641 -0.05641 0.000001000.00000 88 D42 -0.05624 -0.05624 0.000001000.00000 RFO step: Lambda0=1.036907786D-02 Lambda=-1.03540127D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.05038834 RMS(Int)= 0.00108267 Iteration 2 RMS(Cart)= 0.00139171 RMS(Int)= 0.00024538 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00024537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64957 -0.08256 0.00000 -0.01847 -0.01846 2.63111 R2 2.03861 -0.00417 0.00000 -0.00119 -0.00119 2.03742 R3 2.03931 -0.00338 0.00000 -0.00097 -0.00097 2.03834 R4 2.68902 -0.04093 0.00000 -0.02354 -0.02355 2.66547 R5 2.03498 -0.02357 0.00000 -0.00919 -0.00919 2.02579 R6 4.34435 0.06773 0.00000 0.16603 0.16607 4.51042 R7 2.04111 -0.00503 0.00000 -0.00243 -0.00243 2.03868 R8 2.04139 -0.00459 0.00000 -0.00215 -0.00215 2.03923 R9 2.68926 -0.03942 0.00000 -0.02299 -0.02299 2.66627 R10 2.04139 -0.00442 0.00000 -0.00209 -0.00209 2.03929 R11 2.04111 -0.00487 0.00000 -0.00237 -0.00237 2.03874 R12 2.64912 -0.08418 0.00000 -0.01902 -0.01902 2.63011 R13 2.03498 -0.02352 0.00000 -0.00918 -0.00918 2.02581 R14 2.03931 -0.00343 0.00000 -0.00100 -0.00100 2.03832 R15 2.03861 -0.00421 0.00000 -0.00120 -0.00120 2.03740 R16 4.68942 0.10882 0.00000 0.05527 0.05523 4.74465 A1 2.09577 -0.00282 0.00000 -0.00628 -0.00705 2.08872 A2 2.07706 -0.00600 0.00000 -0.00853 -0.00795 2.06910 A3 2.00082 0.00938 0.00000 0.00225 0.00211 2.00293 A4 2.17780 0.04439 0.00000 0.02040 0.02039 2.19819 A5 2.05656 -0.02352 0.00000 -0.01256 -0.01272 2.04383 A6 2.04869 -0.02126 0.00000 -0.00828 -0.00845 2.04023 A7 1.46954 0.04349 0.00000 0.02643 0.02608 1.49561 A8 2.11030 -0.00717 0.00000 -0.00245 -0.00256 2.10774 A9 2.09402 -0.00917 0.00000 -0.00494 -0.00461 2.08941 A10 1.80078 0.01002 0.00000 0.00369 0.00382 1.80460 A11 1.89998 -0.04638 0.00000 -0.03765 -0.03757 1.86241 A12 1.96559 0.01128 0.00000 0.01017 0.01002 1.97562 A13 1.46776 0.04367 0.00000 0.02674 0.02639 1.49415 A14 1.92408 -0.04654 0.00000 -0.03925 -0.03921 1.88486 A15 1.82470 0.00987 0.00000 0.00202 0.00210 1.82680 A16 2.07595 -0.00908 0.00000 -0.00340 -0.00303 2.07292 A17 2.09302 -0.00704 0.00000 -0.00096 -0.00104 2.09198 A18 1.97418 0.01114 0.00000 0.00966 0.00944 1.98362 A19 2.17776 0.04444 0.00000 0.02044 0.02042 2.19818 A20 2.04871 -0.02112 0.00000 -0.00819 -0.00836 2.04035 A21 2.05657 -0.02371 0.00000 -0.01270 -0.01285 2.04371 A22 2.09188 -0.00626 0.00000 -0.00796 -0.00739 2.08448 A23 2.11007 -0.00327 0.00000 -0.00584 -0.00660 2.10347 A24 1.99011 0.00965 0.00000 0.00266 0.00253 1.99264 A25 1.40048 0.03297 0.00000 0.04821 0.04784 1.44831 A26 1.81618 0.01184 0.00000 0.01405 0.01440 1.83058 A27 1.93645 -0.04678 0.00000 -0.03701 -0.03698 1.89948 A28 1.40224 0.03296 0.00000 0.04806 0.04768 1.44993 A29 1.91894 -0.04692 0.00000 -0.03790 -0.03786 1.88108 A30 1.79875 0.01193 0.00000 0.01337 0.01373 1.81248 D1 -2.70826 -0.03215 0.00000 -0.01937 -0.01958 -2.72784 D2 0.45219 -0.00654 0.00000 0.00971 0.00956 0.46175 D3 -0.07818 -0.02826 0.00000 -0.04595 -0.04595 -0.12413 D4 3.08226 -0.00265 0.00000 -0.01687 -0.01680 3.06546 D5 -1.85233 0.06062 0.00000 0.07424 0.07432 -1.77801 D6 2.65234 0.02342 0.00000 0.05439 0.05454 2.70688 D7 0.04051 0.03112 0.00000 0.04541 0.04543 0.08594 D8 1.27048 0.03509 0.00000 0.04524 0.04519 1.31568 D9 -0.50803 -0.00212 0.00000 0.02539 0.02541 -0.48262 D10 -3.11986 0.00559 0.00000 0.01641 0.01630 -3.10356 D11 -0.00031 0.00014 0.00000 0.00004 0.00004 -0.00027 D12 2.07161 0.00240 0.00000 0.00283 0.00251 2.07413 D13 -2.08463 -0.00332 0.00000 -0.00543 -0.00554 -2.09016 D14 2.10164 0.00218 0.00000 0.00320 0.00334 2.10497 D15 -2.10962 0.00445 0.00000 0.00599 0.00581 -2.10381 D16 0.01732 -0.00128 0.00000 -0.00227 -0.00224 0.01508 D17 -2.09014 -0.00111 0.00000 -0.00065 -0.00036 -2.09050 D18 -0.01821 0.00116 0.00000 0.00214 0.00211 -0.01610 D19 2.10874 -0.00457 0.00000 -0.00612 -0.00594 2.10280 D20 1.85175 -0.06044 0.00000 -0.07410 -0.07420 1.77755 D21 -1.27103 -0.03481 0.00000 -0.04502 -0.04499 -1.31601 D22 -0.06626 -0.03032 0.00000 -0.04353 -0.04355 -0.10981 D23 3.09414 -0.00469 0.00000 -0.01445 -0.01434 3.07981 D24 -2.62665 -0.02451 0.00000 -0.05664 -0.05679 -2.68344 D25 0.53375 0.00112 0.00000 -0.02756 -0.02757 0.50618 D26 0.05858 0.02881 0.00000 0.04586 0.04586 0.10444 D27 2.72801 0.03164 0.00000 0.01940 0.01961 2.74762 D28 -3.10190 0.00311 0.00000 0.01670 0.01664 -3.08526 D29 -0.43248 0.00593 0.00000 -0.00976 -0.00961 -0.44208 D30 1.81781 -0.06440 0.00000 -0.06289 -0.06301 1.75480 D31 -1.30493 -0.03879 0.00000 -0.03382 -0.03387 -1.33880 D32 -0.00030 0.00014 0.00000 0.00005 0.00005 -0.00025 D33 -2.06657 -0.00363 0.00000 -0.00678 -0.00614 -2.07271 D34 2.08862 0.00163 0.00000 0.00136 0.00200 2.09062 D35 -2.07310 -0.00255 0.00000 -0.00186 -0.00249 -2.07560 D36 2.14382 -0.00633 0.00000 -0.00869 -0.00868 2.13513 D37 0.01582 -0.00107 0.00000 -0.00054 -0.00054 0.01528 D38 2.04963 0.00476 0.00000 0.00723 0.00658 2.05621 D39 -0.01664 0.00098 0.00000 0.00039 0.00039 -0.01624 D40 -2.14463 0.00624 0.00000 0.00854 0.00853 -2.13610 D41 -1.81831 0.06487 0.00000 0.06323 0.06335 -1.75496 D42 1.30439 0.03916 0.00000 0.03407 0.03413 1.33852 Item Value Threshold Converged? Maximum Force 0.108822 0.000450 NO RMS Force 0.031068 0.000300 NO Maximum Displacement 0.197979 0.001800 NO RMS Displacement 0.050625 0.001200 NO Predicted change in Energy=-7.010330D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855231 2.323608 -1.369945 2 6 0 -0.248140 1.074221 -1.465008 3 6 0 -0.743599 -0.130451 -0.923880 4 6 0 0.866045 0.195430 0.808091 5 6 0 1.217539 1.370910 0.111375 6 6 0 0.838757 2.666315 0.451283 7 1 0 -0.631906 3.082682 -2.102309 8 1 0 0.702537 1.029433 -1.958364 9 1 0 1.794291 1.249914 -0.784128 10 1 0 0.302836 2.837606 1.371550 11 1 0 1.414908 3.512083 0.111975 12 1 0 -1.843552 2.385338 -0.942291 13 1 0 -0.464572 -1.082100 -1.348579 14 1 0 -1.712251 -0.144807 -0.448484 15 1 0 0.335630 0.285110 1.743601 16 1 0 1.504833 -0.672308 0.754162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392324 0.000000 3 C 2.496766 1.410508 0.000000 4 C 3.497967 2.679675 2.386813 0.000000 5 C 2.719985 2.172837 2.678040 1.410927 0.000000 6 C 2.510760 2.718139 3.495258 2.496664 1.391793 7 H 1.078159 2.141809 3.424236 4.364689 3.354252 8 H 2.108973 1.072004 2.122922 2.894058 2.160012 9 H 2.918213 2.160090 2.892374 2.123379 1.072011 10 H 3.020117 3.385139 3.895303 2.759672 2.139140 11 H 2.960083 3.346009 4.358922 3.433077 2.150251 12 H 1.078646 2.130165 2.745802 3.898905 3.392574 13 H 3.428107 2.170281 1.078824 2.837930 3.313339 14 H 2.770676 2.159391 1.079117 2.888313 3.345820 15 H 3.907402 3.355391 2.907384 1.079148 2.149625 16 H 4.365460 3.323851 2.857426 1.078854 2.161123 6 7 8 9 10 6 C 0.000000 7 H 2.976079 0.000000 8 H 2.916220 2.453016 0.000000 9 H 2.108430 3.314072 1.618447 0.000000 10 H 1.078631 3.605760 3.810194 3.064662 0.000000 11 H 1.078148 3.045798 3.310185 2.462588 1.810567 12 H 3.035750 1.816595 3.058341 3.814198 3.188321 13 H 4.357612 4.235743 2.488484 3.295354 4.832402 14 H 3.901235 3.784041 3.080548 3.788633 4.033347 15 H 2.755605 4.853201 3.793835 3.073752 2.579677 16 H 3.417864 5.179288 3.301121 2.478922 3.761045 11 12 13 14 15 11 H 0.000000 12 H 3.605356 0.000000 13 H 5.174184 3.753636 0.000000 14 H 4.844181 2.581225 1.801497 0.000000 15 H 3.773645 4.046457 3.474357 3.030492 0.000000 16 H 4.234338 4.841367 2.909983 3.474802 1.806287 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.270915 -1.229153 0.201739 2 6 0 1.086672 -0.000079 -0.425954 3 6 0 1.177997 1.265853 0.189358 4 6 0 -1.208656 1.238105 0.189702 5 6 0 -1.086018 -0.025406 -0.426101 6 6 0 -1.239675 -1.258340 0.201077 7 1 0 1.558031 -2.088916 -0.382040 8 1 0 0.809690 -0.017149 -1.461416 9 1 0 -0.808653 -0.035500 -1.461560 10 1 0 -1.568893 -1.293437 1.227638 11 1 0 -1.487369 -2.137181 -0.372238 12 1 0 1.618970 -1.239605 1.222633 13 1 0 1.417652 2.144495 -0.388927 14 1 0 1.487567 1.338272 1.220578 15 1 0 -1.542470 1.286073 1.214801 16 1 0 -1.491929 2.097073 -0.398394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3325995 3.6767257 2.2983990 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0813125955 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.504272666 A.U. after 15 cycles Convg = 0.3274D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337236 -0.048234027 -0.016629814 2 6 -0.087363829 0.001457099 -0.062120000 3 6 0.013065477 0.023281333 0.005898448 4 6 -0.005892610 0.022128440 -0.016878222 5 6 0.052677492 0.032059566 0.088160286 6 6 0.022693901 -0.040507971 0.008831572 7 1 0.011403634 0.003339232 0.012639904 8 1 -0.017212022 -0.004025794 -0.017093560 9 1 0.015939243 0.002903310 0.018496926 10 1 -0.004253443 -0.002225087 -0.005285845 11 1 -0.010476673 -0.002933325 -0.012618181 12 1 0.005393744 0.001823018 0.005446002 13 1 0.010035589 0.005218966 0.006057130 14 1 0.004527084 0.004373965 0.001707483 15 1 -0.003243574 0.000970897 -0.005671593 16 1 -0.007631249 0.000370379 -0.010940537 ------------------------------------------------------------------- Cartesian Forces: Max 0.088160286 RMS 0.025735861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055718548 RMS 0.018087551 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- -0.14159 0.00707 0.01833 0.01925 0.02068 Eigenvalues --- 0.03283 0.03346 0.04173 0.05152 0.05306 Eigenvalues --- 0.05560 0.05627 0.05940 0.07166 0.07328 Eigenvalues --- 0.07764 0.07903 0.07951 0.08254 0.08392 Eigenvalues --- 0.08502 0.10263 0.12232 0.15928 0.15982 Eigenvalues --- 0.16816 0.17653 0.33542 0.34427 0.36027 Eigenvalues --- 0.36028 0.36028 0.36028 0.36057 0.36058 Eigenvalues --- 0.36059 0.36059 0.36367 0.39075 0.40973 Eigenvalues --- 0.41466 0.556331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06488 0.00408 0.00339 -0.06694 -0.00049 R6 R7 R8 R9 R10 1 0.57985 -0.00427 -0.00355 -0.06695 -0.00355 R11 R12 R13 R14 R15 1 -0.00427 0.06478 -0.00049 0.00338 0.00408 R16 A1 A2 A3 A4 1 -0.56811 -0.03722 -0.03363 -0.02306 0.00124 A5 A6 A7 A8 A9 1 -0.01368 0.01239 -0.10948 0.02520 0.01922 A10 A11 A12 A13 A14 1 -0.03478 -0.00131 0.02798 -0.10929 -0.01061 A15 A16 A17 A18 A19 1 -0.04394 0.02806 0.03373 0.02767 0.00124 A20 A21 A22 A23 A24 1 0.01239 -0.01369 -0.02494 -0.02883 -0.02433 A25 A26 A27 A28 A29 1 0.11325 0.05159 0.01391 0.11360 0.00549 A30 D1 D2 D3 D4 1 0.04326 0.17431 0.17547 -0.02241 -0.02125 D5 D6 D7 D8 D9 1 0.05938 0.16338 -0.00311 0.05758 0.16158 D10 D11 D12 D13 D14 1 -0.00491 -0.00006 -0.00731 -0.00415 -0.00139 D15 D16 D17 D18 D19 1 -0.00865 -0.00548 0.01306 0.00580 0.00897 D20 D21 D22 D23 D24 1 -0.05948 -0.05766 0.01028 0.01211 -0.17057 D25 D26 D27 D28 D29 1 -0.16875 0.01595 -0.16781 0.01476 -0.16900 D30 D31 D32 D33 D34 1 0.05218 0.05334 0.00003 -0.00795 -0.00525 D35 D36 D37 D38 D39 1 0.01154 0.00356 0.00626 0.00135 -0.00663 D40 D41 D42 1 -0.00393 -0.05210 -0.05329 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06488 0.06488 -0.01892 -0.14159 2 R2 0.00408 0.00408 0.00000 0.00707 3 R3 0.00339 0.00339 -0.00001 0.01833 4 R4 -0.06694 -0.06694 0.00001 0.01925 5 R5 -0.00049 -0.00049 0.00330 0.02068 6 R6 0.57985 0.57985 0.00028 0.03283 7 R7 -0.00427 -0.00427 -0.01631 0.03346 8 R8 -0.00355 -0.00355 0.00018 0.04173 9 R9 -0.06695 -0.06695 0.01185 0.05152 10 R10 -0.00355 -0.00355 -0.00321 0.05306 11 R11 -0.00427 -0.00427 0.00258 0.05560 12 R12 0.06478 0.06478 -0.00397 0.05627 13 R13 -0.00049 -0.00049 -0.00257 0.05940 14 R14 0.00338 0.00338 0.00363 0.07166 15 R15 0.00408 0.00408 0.00064 0.07328 16 R16 -0.56811 -0.56811 0.00147 0.07764 17 A1 -0.03722 -0.03722 0.00615 0.07903 18 A2 -0.03363 -0.03363 0.00130 0.07951 19 A3 -0.02306 -0.02306 0.00567 0.08254 20 A4 0.00124 0.00124 -0.00026 0.08392 21 A5 -0.01368 -0.01368 0.00584 0.08502 22 A6 0.01239 0.01239 0.00008 0.10263 23 A7 -0.10948 -0.10948 0.00005 0.12232 24 A8 0.02520 0.02520 0.00412 0.15928 25 A9 0.01922 0.01922 0.00022 0.15982 26 A10 -0.03478 -0.03478 -0.02425 0.16816 27 A11 -0.00131 -0.00131 0.00028 0.17653 28 A12 0.02798 0.02798 0.00661 0.33542 29 A13 -0.10929 -0.10929 0.01275 0.34427 30 A14 -0.01061 -0.01061 -0.00198 0.36027 31 A15 -0.04394 -0.04394 -0.00173 0.36028 32 A16 0.02806 0.02806 -0.00017 0.36028 33 A17 0.03373 0.03373 -0.00147 0.36028 34 A18 0.02767 0.02767 -0.00085 0.36057 35 A19 0.00124 0.00124 -0.00381 0.36058 36 A20 0.01239 0.01239 0.00000 0.36059 37 A21 -0.01369 -0.01369 -0.00018 0.36059 38 A22 -0.02494 -0.02494 0.00000 0.36367 39 A23 -0.02883 -0.02883 -0.00002 0.39075 40 A24 -0.02433 -0.02433 -0.01001 0.40973 41 A25 0.11325 0.11325 -0.00093 0.41466 42 A26 0.05159 0.05159 -0.07479 0.55633 43 A27 0.01391 0.01391 0.000001000.00000 44 A28 0.11360 0.11360 0.000001000.00000 45 A29 0.00549 0.00549 0.000001000.00000 46 A30 0.04326 0.04326 0.000001000.00000 47 D1 0.17431 0.17431 0.000001000.00000 48 D2 0.17547 0.17547 0.000001000.00000 49 D3 -0.02241 -0.02241 0.000001000.00000 50 D4 -0.02125 -0.02125 0.000001000.00000 51 D5 0.05938 0.05938 0.000001000.00000 52 D6 0.16338 0.16338 0.000001000.00000 53 D7 -0.00311 -0.00311 0.000001000.00000 54 D8 0.05758 0.05758 0.000001000.00000 55 D9 0.16158 0.16158 0.000001000.00000 56 D10 -0.00491 -0.00491 0.000001000.00000 57 D11 -0.00006 -0.00006 0.000001000.00000 58 D12 -0.00731 -0.00731 0.000001000.00000 59 D13 -0.00415 -0.00415 0.000001000.00000 60 D14 -0.00139 -0.00139 0.000001000.00000 61 D15 -0.00865 -0.00865 0.000001000.00000 62 D16 -0.00548 -0.00548 0.000001000.00000 63 D17 0.01306 0.01306 0.000001000.00000 64 D18 0.00580 0.00580 0.000001000.00000 65 D19 0.00897 0.00897 0.000001000.00000 66 D20 -0.05948 -0.05948 0.000001000.00000 67 D21 -0.05766 -0.05766 0.000001000.00000 68 D22 0.01028 0.01028 0.000001000.00000 69 D23 0.01211 0.01211 0.000001000.00000 70 D24 -0.17057 -0.17057 0.000001000.00000 71 D25 -0.16875 -0.16875 0.000001000.00000 72 D26 0.01595 0.01595 0.000001000.00000 73 D27 -0.16781 -0.16781 0.000001000.00000 74 D28 0.01476 0.01476 0.000001000.00000 75 D29 -0.16900 -0.16900 0.000001000.00000 76 D30 0.05218 0.05218 0.000001000.00000 77 D31 0.05334 0.05334 0.000001000.00000 78 D32 0.00003 0.00003 0.000001000.00000 79 D33 -0.00795 -0.00795 0.000001000.00000 80 D34 -0.00525 -0.00525 0.000001000.00000 81 D35 0.01154 0.01154 0.000001000.00000 82 D36 0.00356 0.00356 0.000001000.00000 83 D37 0.00626 0.00626 0.000001000.00000 84 D38 0.00135 0.00135 0.000001000.00000 85 D39 -0.00663 -0.00663 0.000001000.00000 86 D40 -0.00393 -0.00393 0.000001000.00000 87 D41 -0.05210 -0.05210 0.000001000.00000 88 D42 -0.05329 -0.05329 0.000001000.00000 RFO step: Lambda0=2.485224689D-03 Lambda=-2.23197824D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.03572027 RMS(Int)= 0.00114135 Iteration 2 RMS(Cart)= 0.00121033 RMS(Int)= 0.00046557 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00046557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63111 -0.05251 0.00000 -0.02267 -0.02268 2.60843 R2 2.03742 -0.00387 0.00000 -0.00336 -0.00336 2.03406 R3 2.03834 -0.00268 0.00000 -0.00167 -0.00167 2.03667 R4 2.66547 -0.03539 0.00000 -0.02730 -0.02728 2.63820 R5 2.02579 -0.00723 0.00000 0.00851 0.00851 2.03430 R6 4.51042 0.03287 0.00000 0.04609 0.04592 4.55634 R7 2.03868 -0.00439 0.00000 -0.00480 -0.00480 2.03389 R8 2.03923 -0.00337 0.00000 -0.00308 -0.00308 2.03615 R9 2.66627 -0.03405 0.00000 -0.02612 -0.02612 2.64014 R10 2.03929 -0.00324 0.00000 -0.00295 -0.00295 2.03634 R11 2.03874 -0.00427 0.00000 -0.00467 -0.00467 2.03407 R12 2.63011 -0.05393 0.00000 -0.02373 -0.02375 2.60636 R13 2.02581 -0.00720 0.00000 0.00853 0.00853 2.03434 R14 2.03832 -0.00275 0.00000 -0.00175 -0.00175 2.03657 R15 2.03740 -0.00393 0.00000 -0.00342 -0.00342 2.03398 R16 4.74465 0.05572 0.00000 -0.05417 -0.05399 4.69065 A1 2.08872 -0.00125 0.00000 0.00341 0.00351 2.09223 A2 2.06910 -0.00191 0.00000 0.00340 0.00368 2.07278 A3 2.00293 0.00632 0.00000 0.00370 0.00298 2.00591 A4 2.19819 0.01521 0.00000 -0.02827 -0.02914 2.16905 A5 2.04383 -0.00777 0.00000 0.01326 0.01261 2.05644 A6 2.04023 -0.00815 0.00000 0.01223 0.01163 2.05186 A7 1.49561 0.02327 0.00000 0.02126 0.02244 1.51805 A8 2.10774 -0.00413 0.00000 0.00074 0.00070 2.10844 A9 2.08941 -0.00430 0.00000 -0.00034 -0.00043 2.08898 A10 1.80460 0.00333 0.00000 -0.03486 -0.03539 1.76921 A11 1.86241 -0.02688 0.00000 -0.02700 -0.02751 1.83490 A12 1.97562 0.00772 0.00000 0.01862 0.01794 1.99356 A13 1.49415 0.02328 0.00000 0.02143 0.02265 1.51681 A14 1.88486 -0.02732 0.00000 -0.03234 -0.03293 1.85193 A15 1.82680 0.00288 0.00000 -0.04006 -0.04068 1.78612 A16 2.07292 -0.00381 0.00000 0.00528 0.00513 2.07805 A17 2.09198 -0.00360 0.00000 0.00620 0.00611 2.09809 A18 1.98362 0.00743 0.00000 0.01614 0.01496 1.99858 A19 2.19818 0.01522 0.00000 -0.02829 -0.02917 2.16901 A20 2.04035 -0.00797 0.00000 0.01273 0.01213 2.05249 A21 2.04371 -0.00796 0.00000 0.01277 0.01213 2.05584 A22 2.08448 -0.00248 0.00000 0.00053 0.00079 2.08528 A23 2.10347 -0.00193 0.00000 0.00046 0.00053 2.10400 A24 1.99264 0.00671 0.00000 0.00597 0.00543 1.99807 A25 1.44831 0.01781 0.00000 0.04061 0.04185 1.49016 A26 1.83058 0.00384 0.00000 -0.02307 -0.02413 1.80645 A27 1.89948 -0.02809 0.00000 -0.03526 -0.03566 1.86382 A28 1.44993 0.01790 0.00000 0.04063 0.04185 1.49177 A29 1.88108 -0.02789 0.00000 -0.03365 -0.03396 1.84711 A30 1.81248 0.00419 0.00000 -0.02127 -0.02221 1.79027 D1 -2.72784 -0.02455 0.00000 -0.06887 -0.06842 -2.79625 D2 0.46175 -0.00600 0.00000 0.00229 0.00249 0.46423 D3 -0.12413 -0.01626 0.00000 -0.04651 -0.04643 -0.17056 D4 3.06546 0.00230 0.00000 0.02465 0.02447 3.08993 D5 -1.77801 0.03661 0.00000 0.07375 0.07360 -1.70441 D6 2.70688 0.01917 0.00000 0.10171 0.10145 2.80832 D7 0.08594 0.01850 0.00000 0.05472 0.05468 0.14062 D8 1.31568 0.01809 0.00000 0.00275 0.00290 1.31857 D9 -0.48262 0.00065 0.00000 0.03071 0.03074 -0.45188 D10 -3.10356 -0.00002 0.00000 -0.01629 -0.01602 -3.11958 D11 -0.00027 0.00009 0.00000 -0.00002 -0.00001 -0.00028 D12 2.07413 0.00122 0.00000 0.00964 0.00935 2.08348 D13 -2.09016 -0.00235 0.00000 -0.00951 -0.00916 -2.09933 D14 2.10497 0.00142 0.00000 0.00381 0.00360 2.10857 D15 -2.10381 0.00255 0.00000 0.01347 0.01296 -2.09085 D16 0.01508 -0.00102 0.00000 -0.00568 -0.00555 0.00953 D17 -2.09050 -0.00018 0.00000 -0.00382 -0.00364 -2.09414 D18 -0.01610 0.00096 0.00000 0.00584 0.00572 -0.01038 D19 2.10280 -0.00262 0.00000 -0.01330 -0.01280 2.09000 D20 1.77755 -0.03650 0.00000 -0.07365 -0.07349 1.70407 D21 -1.31601 -0.01793 0.00000 -0.00256 -0.00268 -1.31869 D22 -0.10981 -0.01770 0.00000 -0.04898 -0.04889 -0.15871 D23 3.07981 0.00087 0.00000 0.02211 0.02191 3.10172 D24 -2.68344 -0.02008 0.00000 -0.10722 -0.10702 -2.79047 D25 0.50618 -0.00150 0.00000 -0.03613 -0.03622 0.46996 D26 0.10444 0.01689 0.00000 0.04920 0.04912 0.15356 D27 2.74762 0.02396 0.00000 0.06664 0.06619 2.81381 D28 -3.08526 -0.00171 0.00000 -0.02201 -0.02182 -3.10708 D29 -0.44208 0.00536 0.00000 -0.00457 -0.00474 -0.44682 D30 1.75480 -0.03887 0.00000 -0.06494 -0.06429 1.69051 D31 -1.33880 -0.02031 0.00000 0.00623 0.00661 -1.33219 D32 -0.00025 0.00010 0.00000 0.00004 0.00005 -0.00020 D33 -2.07271 -0.00161 0.00000 -0.01141 -0.01110 -2.08381 D34 2.09062 0.00195 0.00000 0.00921 0.00908 2.09969 D35 -2.07560 -0.00283 0.00000 -0.01292 -0.01272 -2.08831 D36 2.13513 -0.00454 0.00000 -0.02437 -0.02387 2.11126 D37 0.01528 -0.00098 0.00000 -0.00375 -0.00369 0.01158 D38 2.05621 0.00264 0.00000 0.01522 0.01486 2.07108 D39 -0.01624 0.00093 0.00000 0.00377 0.00371 -0.01253 D40 -2.13610 0.00449 0.00000 0.02439 0.02389 -2.11221 D41 -1.75496 0.03915 0.00000 0.06539 0.06475 -1.69021 D42 1.33852 0.02055 0.00000 -0.00582 -0.00619 1.33234 Item Value Threshold Converged? Maximum Force 0.055719 0.000450 NO RMS Force 0.018088 0.000300 NO Maximum Displacement 0.116502 0.001800 NO RMS Displacement 0.036247 0.001200 NO Predicted change in Energy=-2.518693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844758 2.303974 -1.356889 2 6 0 -0.261560 1.062471 -1.511280 3 6 0 -0.749636 -0.112466 -0.936538 4 6 0 0.876412 0.218754 0.812671 5 6 0 1.264570 1.373795 0.129217 6 6 0 0.830398 2.644784 0.442820 7 1 0 -0.624388 3.090754 -2.057609 8 1 0 0.686391 1.012228 -2.018953 9 1 0 1.855941 1.251018 -0.761916 10 1 0 0.263754 2.803945 1.345612 11 1 0 1.372185 3.508594 0.098147 12 1 0 -1.816054 2.366719 -0.894057 13 1 0 -0.457464 -1.075456 -1.318216 14 1 0 -1.704672 -0.105851 -0.437700 15 1 0 0.315639 0.315498 1.727746 16 1 0 1.471366 -0.675776 0.745994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380321 0.000000 3 C 2.454572 1.396074 0.000000 4 C 3.466636 2.721688 2.411114 0.000000 5 C 2.742810 2.262128 2.720630 1.397103 0.000000 6 C 2.482187 2.741276 3.464327 2.454491 1.379226 7 H 1.076380 2.131679 3.396043 4.328890 3.361297 8 H 2.109824 1.076507 2.121021 2.946829 2.253809 9 H 2.959136 2.254086 2.945948 2.122349 1.076527 10 H 2.963492 3.386815 3.839352 2.709721 2.127576 11 H 2.912572 3.353043 4.322589 3.402850 2.137735 12 H 1.077760 2.120962 2.699149 3.843962 3.394588 13 H 3.401770 2.155547 1.076287 2.827522 3.325551 14 H 2.718754 2.144790 1.077487 2.886311 3.365583 15 H 3.849095 3.373783 2.901098 1.077585 2.139102 16 H 4.320354 3.334639 2.842725 1.076382 2.150331 6 7 8 9 10 6 C 0.000000 7 H 2.927019 0.000000 8 H 2.957416 2.457623 0.000000 9 H 2.108486 3.348953 1.733497 0.000000 10 H 1.077706 3.528877 3.835254 3.064036 0.000000 11 H 1.076338 2.967857 3.344290 2.463814 1.811442 12 H 2.977964 1.816080 3.059782 3.840026 3.087537 13 H 4.312774 4.234604 2.481504 3.327731 4.760871 14 H 3.842901 3.742914 3.076954 3.824157 3.939774 15 H 2.709535 4.786920 3.828922 3.073458 2.518151 16 H 3.395419 5.141899 3.333238 2.476736 3.731799 11 12 13 14 15 11 H 0.000000 12 H 3.528911 0.000000 13 H 5.134902 3.724815 0.000000 14 H 4.776861 2.516798 1.808582 0.000000 15 H 3.737345 3.952906 3.436615 2.991379 0.000000 16 H 4.235386 4.770081 2.853260 3.437029 1.811675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.252191 -1.213574 -0.203888 2 6 0 -1.131062 -0.000089 0.442695 3 6 0 -1.194452 1.240303 -0.194826 4 6 0 1.216577 1.220082 -0.195552 5 6 0 1.130980 -0.019712 0.442792 6 6 0 1.229909 -1.234362 -0.203043 7 1 0 -1.511088 -2.095817 0.355765 8 1 0 -0.866742 -0.010904 1.486191 9 1 0 0.866688 -0.026170 1.486352 10 1 0 1.524057 -1.261505 -1.239475 11 1 0 1.456558 -2.130405 0.348536 12 1 0 -1.563233 -1.222599 -1.235750 13 1 0 -1.398915 2.137294 0.363739 14 1 0 -1.475605 1.292672 -1.233666 15 1 0 1.515555 1.256615 -1.230185 16 1 0 1.454156 2.104929 0.369427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4149400 3.6189080 2.3112338 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4417317446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.530525929 A.U. after 14 cycles Convg = 0.6675D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001898289 -0.026099814 -0.010752298 2 6 -0.064984874 -0.006921044 -0.043770595 3 6 0.013131078 0.016693625 0.002409889 4 6 -0.001818685 0.015763653 -0.015768878 5 6 0.038329180 0.014860811 0.067206568 6 6 0.012983880 -0.020714522 0.002825330 7 1 0.009514075 0.003054210 0.010272979 8 1 -0.015582368 -0.002948445 -0.012331139 9 1 0.011212448 0.002552137 0.016482542 10 1 -0.003366087 -0.001763220 -0.004507787 11 1 -0.008463827 -0.002025422 -0.010424094 12 1 0.004706029 0.001509159 0.004482526 13 1 0.008002472 0.003228169 0.005500472 14 1 0.003537225 0.002845718 0.001562677 15 1 -0.002625577 0.000444213 -0.004446434 16 1 -0.006473255 -0.000479229 -0.008741758 ------------------------------------------------------------------- Cartesian Forces: Max 0.067206568 RMS 0.018431538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035700654 RMS 0.013158638 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- -0.13490 0.00679 0.00857 0.01841 0.01947 Eigenvalues --- 0.02367 0.03384 0.04283 0.05283 0.05549 Eigenvalues --- 0.05688 0.05739 0.05990 0.07363 0.07588 Eigenvalues --- 0.07835 0.07846 0.07917 0.08167 0.08223 Eigenvalues --- 0.08350 0.10181 0.12326 0.15845 0.15880 Eigenvalues --- 0.16042 0.17541 0.33704 0.34118 0.36024 Eigenvalues --- 0.36028 0.36028 0.36028 0.36057 0.36059 Eigenvalues --- 0.36059 0.36063 0.36367 0.39174 0.40361 Eigenvalues --- 0.41384 0.545291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06453 0.00401 0.00336 -0.06694 -0.00002 R6 R7 R8 R9 R10 1 0.57588 -0.00435 -0.00359 -0.06710 -0.00358 R11 R12 R13 R14 R15 1 -0.00435 0.06427 -0.00002 0.00336 0.00401 R16 A1 A2 A3 A4 1 -0.56968 -0.03701 -0.03201 -0.02041 -0.00027 A5 A6 A7 A8 A9 1 -0.01290 0.01290 -0.10926 0.02285 0.01728 A10 A11 A12 A13 A14 1 -0.03450 -0.00253 0.02662 -0.10893 -0.01165 A15 A16 A17 A18 A19 1 -0.04337 0.02551 0.03071 0.02469 -0.00033 A20 A21 A22 A23 A24 1 0.01294 -0.01289 -0.02356 -0.02893 -0.02268 A25 A26 A27 A28 A29 1 0.11291 0.04927 0.01515 0.11330 0.00680 A30 D1 D2 D3 D4 1 0.04112 0.17403 0.17596 -0.02222 -0.02029 D5 D6 D7 D8 D9 1 0.06203 0.16604 -0.00216 0.05849 0.16249 D10 D11 D12 D13 D14 1 -0.00570 -0.00005 -0.00733 -0.00458 -0.00086 D15 D16 D17 D18 D19 1 -0.00814 -0.00540 0.01300 0.00571 0.00846 D20 D21 D22 D23 D24 1 -0.06217 -0.05854 0.00984 0.01347 -0.17386 D25 D26 D27 D28 D29 1 -0.17023 0.01569 -0.16732 0.01367 -0.16934 D30 D31 D32 D33 D34 1 0.05451 0.05645 0.00003 -0.00772 -0.00400 D35 D36 D37 D38 D39 1 0.00997 0.00223 0.00594 0.00146 -0.00629 D40 D41 D42 1 -0.00257 -0.05435 -0.05637 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 0.06453 -0.00963 -0.13490 2 R2 0.00401 0.00401 0.00032 0.00679 3 R3 0.00336 0.00336 -0.02076 0.00857 4 R4 -0.06694 -0.06694 0.00004 0.01841 5 R5 -0.00002 -0.00002 -0.00001 0.01947 6 R6 0.57588 0.57588 -0.00703 0.02367 7 R7 -0.00435 -0.00435 0.00004 0.03384 8 R8 -0.00359 -0.00359 0.00007 0.04283 9 R9 -0.06710 -0.06710 0.00960 0.05283 10 R10 -0.00358 -0.00358 0.00002 0.05549 11 R11 -0.00435 -0.00435 -0.00022 0.05688 12 R12 0.06427 0.06427 -0.00207 0.05739 13 R13 -0.00002 -0.00002 -0.00011 0.05990 14 R14 0.00336 0.00336 0.00045 0.07363 15 R15 0.00401 0.00401 0.00084 0.07588 16 R16 -0.56968 -0.56968 0.00673 0.07835 17 A1 -0.03701 -0.03701 0.00111 0.07846 18 A2 -0.03201 -0.03201 -0.00125 0.07917 19 A3 -0.02041 -0.02041 0.00068 0.08167 20 A4 -0.00027 -0.00027 -0.00050 0.08223 21 A5 -0.01290 -0.01290 -0.00199 0.08350 22 A6 0.01290 0.01290 0.00003 0.10181 23 A7 -0.10926 -0.10926 0.00007 0.12326 24 A8 0.02285 0.02285 0.00563 0.15845 25 A9 0.01728 0.01728 0.00018 0.15880 26 A10 -0.03450 -0.03450 -0.01758 0.16042 27 A11 -0.00253 -0.00253 0.00011 0.17541 28 A12 0.02662 0.02662 0.00932 0.33704 29 A13 -0.10893 -0.10893 0.00612 0.34118 30 A14 -0.01165 -0.01165 -0.00211 0.36024 31 A15 -0.04337 -0.04337 -0.00009 0.36028 32 A16 0.02551 0.02551 -0.00008 0.36028 33 A17 0.03071 0.03071 0.00004 0.36028 34 A18 0.02469 0.02469 -0.00029 0.36057 35 A19 -0.00033 -0.00033 -0.00008 0.36059 36 A20 0.01294 0.01294 -0.00005 0.36059 37 A21 -0.01289 -0.01289 -0.00240 0.36063 38 A22 -0.02356 -0.02356 0.00000 0.36367 39 A23 -0.02893 -0.02893 0.00004 0.39174 40 A24 -0.02268 -0.02268 -0.00100 0.40361 41 A25 0.11291 0.11291 0.00000 0.41384 42 A26 0.04927 0.04927 -0.05176 0.54529 43 A27 0.01515 0.01515 0.000001000.00000 44 A28 0.11330 0.11330 0.000001000.00000 45 A29 0.00680 0.00680 0.000001000.00000 46 A30 0.04112 0.04112 0.000001000.00000 47 D1 0.17403 0.17403 0.000001000.00000 48 D2 0.17596 0.17596 0.000001000.00000 49 D3 -0.02222 -0.02222 0.000001000.00000 50 D4 -0.02029 -0.02029 0.000001000.00000 51 D5 0.06203 0.06203 0.000001000.00000 52 D6 0.16604 0.16604 0.000001000.00000 53 D7 -0.00216 -0.00216 0.000001000.00000 54 D8 0.05849 0.05849 0.000001000.00000 55 D9 0.16249 0.16249 0.000001000.00000 56 D10 -0.00570 -0.00570 0.000001000.00000 57 D11 -0.00005 -0.00005 0.000001000.00000 58 D12 -0.00733 -0.00733 0.000001000.00000 59 D13 -0.00458 -0.00458 0.000001000.00000 60 D14 -0.00086 -0.00086 0.000001000.00000 61 D15 -0.00814 -0.00814 0.000001000.00000 62 D16 -0.00540 -0.00540 0.000001000.00000 63 D17 0.01300 0.01300 0.000001000.00000 64 D18 0.00571 0.00571 0.000001000.00000 65 D19 0.00846 0.00846 0.000001000.00000 66 D20 -0.06217 -0.06217 0.000001000.00000 67 D21 -0.05854 -0.05854 0.000001000.00000 68 D22 0.00984 0.00984 0.000001000.00000 69 D23 0.01347 0.01347 0.000001000.00000 70 D24 -0.17386 -0.17386 0.000001000.00000 71 D25 -0.17023 -0.17023 0.000001000.00000 72 D26 0.01569 0.01569 0.000001000.00000 73 D27 -0.16732 -0.16732 0.000001000.00000 74 D28 0.01367 0.01367 0.000001000.00000 75 D29 -0.16934 -0.16934 0.000001000.00000 76 D30 0.05451 0.05451 0.000001000.00000 77 D31 0.05645 0.05645 0.000001000.00000 78 D32 0.00003 0.00003 0.000001000.00000 79 D33 -0.00772 -0.00772 0.000001000.00000 80 D34 -0.00400 -0.00400 0.000001000.00000 81 D35 0.00997 0.00997 0.000001000.00000 82 D36 0.00223 0.00223 0.000001000.00000 83 D37 0.00594 0.00594 0.000001000.00000 84 D38 0.00146 0.00146 0.000001000.00000 85 D39 -0.00629 -0.00629 0.000001000.00000 86 D40 -0.00257 -0.00257 0.000001000.00000 87 D41 -0.05435 -0.05435 0.000001000.00000 88 D42 -0.05637 -0.05637 0.000001000.00000 RFO step: Lambda0=6.835413639D-04 Lambda=-2.33051056D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.04073966 RMS(Int)= 0.00125924 Iteration 2 RMS(Cart)= 0.00143568 RMS(Int)= 0.00043004 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00043004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60843 -0.02831 0.00000 -0.00446 -0.00447 2.60396 R2 2.03406 -0.00251 0.00000 -0.00098 -0.00098 2.03308 R3 2.03667 -0.00223 0.00000 -0.00153 -0.00153 2.03514 R4 2.63820 -0.02542 0.00000 0.00296 0.00296 2.64116 R5 2.03430 -0.00777 0.00000 -0.00084 -0.00084 2.03347 R6 4.55634 0.02324 0.00000 -0.05510 -0.05517 4.50117 R7 2.03389 -0.00267 0.00000 -0.00172 -0.00172 2.03217 R8 2.03615 -0.00239 0.00000 -0.00218 -0.00218 2.03397 R9 2.64014 -0.02508 0.00000 0.00204 0.00204 2.64219 R10 2.03634 -0.00237 0.00000 -0.00227 -0.00227 2.03407 R11 2.03407 -0.00264 0.00000 -0.00177 -0.00177 2.03230 R12 2.60636 -0.02881 0.00000 -0.00366 -0.00366 2.60270 R13 2.03434 -0.00778 0.00000 -0.00085 -0.00085 2.03349 R14 2.03657 -0.00227 0.00000 -0.00149 -0.00149 2.03507 R15 2.03398 -0.00255 0.00000 -0.00096 -0.00096 2.03302 R16 4.69065 0.03570 0.00000 -0.08312 -0.08305 4.60760 A1 2.09223 -0.00065 0.00000 0.00807 0.00811 2.10034 A2 2.07278 -0.00140 0.00000 0.00247 0.00279 2.07557 A3 2.00591 0.00473 0.00000 0.00183 0.00101 2.00692 A4 2.16905 0.01079 0.00000 -0.02500 -0.02549 2.14356 A5 2.05644 -0.00582 0.00000 0.00870 0.00830 2.06474 A6 2.05186 -0.00639 0.00000 0.01087 0.01048 2.06234 A7 1.51805 0.01776 0.00000 0.03265 0.03375 1.55181 A8 2.10844 -0.00234 0.00000 0.00408 0.00421 2.11265 A9 2.08898 -0.00284 0.00000 -0.00418 -0.00407 2.08491 A10 1.76921 0.00261 0.00000 -0.02804 -0.02871 1.74049 A11 1.83490 -0.02162 0.00000 -0.02964 -0.02999 1.80490 A12 1.99356 0.00525 0.00000 0.01084 0.01024 2.00380 A13 1.51681 0.01793 0.00000 0.03338 0.03453 1.55134 A14 1.85193 -0.02213 0.00000 -0.03481 -0.03525 1.81668 A15 1.78612 0.00213 0.00000 -0.03257 -0.03335 1.75276 A16 2.07805 -0.00249 0.00000 -0.00068 -0.00055 2.07749 A17 2.09809 -0.00198 0.00000 0.00748 0.00764 2.10573 A18 1.99858 0.00509 0.00000 0.00977 0.00882 2.00740 A19 2.16901 0.01077 0.00000 -0.02518 -0.02569 2.14333 A20 2.05249 -0.00636 0.00000 0.01050 0.01011 2.06259 A21 2.05584 -0.00583 0.00000 0.00922 0.00882 2.06465 A22 2.08528 -0.00188 0.00000 0.00051 0.00081 2.08608 A23 2.10400 -0.00121 0.00000 0.00575 0.00577 2.10977 A24 1.99807 0.00503 0.00000 0.00267 0.00203 2.00010 A25 1.49016 0.01535 0.00000 0.03875 0.03993 1.53009 A26 1.80645 0.00183 0.00000 -0.02075 -0.02175 1.78470 A27 1.86382 -0.02293 0.00000 -0.04101 -0.04147 1.82235 A28 1.49177 0.01532 0.00000 0.03864 0.03981 1.53158 A29 1.84711 -0.02256 0.00000 -0.03883 -0.03923 1.80788 A30 1.79027 0.00225 0.00000 -0.01875 -0.01968 1.77059 D1 -2.79625 -0.01980 0.00000 -0.07262 -0.07216 -2.86842 D2 0.46423 -0.00489 0.00000 -0.01834 -0.01820 0.44603 D3 -0.17056 -0.01274 0.00000 -0.04575 -0.04568 -0.21624 D4 3.08993 0.00217 0.00000 0.00852 0.00829 3.09821 D5 -1.70441 0.02954 0.00000 0.07346 0.07319 -1.63123 D6 2.80832 0.01604 0.00000 0.08637 0.08603 2.89436 D7 0.14062 0.01451 0.00000 0.05761 0.05756 0.19818 D8 1.31857 0.01470 0.00000 0.01919 0.01916 1.33774 D9 -0.45188 0.00120 0.00000 0.03209 0.03201 -0.41986 D10 -3.11958 -0.00034 0.00000 0.00333 0.00354 -3.11604 D11 -0.00028 0.00005 0.00000 0.00005 0.00006 -0.00022 D12 2.08348 0.00061 0.00000 0.00589 0.00557 2.08905 D13 -2.09933 -0.00203 0.00000 -0.01290 -0.01253 -2.11186 D14 2.10857 0.00141 0.00000 0.00920 0.00894 2.11752 D15 -2.09085 0.00197 0.00000 0.01503 0.01445 -2.07640 D16 0.00953 -0.00067 0.00000 -0.00376 -0.00365 0.00588 D17 -2.09414 0.00006 0.00000 -0.00198 -0.00177 -2.09591 D18 -0.01038 0.00062 0.00000 0.00386 0.00374 -0.00664 D19 2.09000 -0.00202 0.00000 -0.01494 -0.01436 2.07564 D20 1.70407 -0.02950 0.00000 -0.07405 -0.07376 1.63031 D21 -1.31869 -0.01463 0.00000 -0.01958 -0.01955 -1.33824 D22 -0.15871 -0.01391 0.00000 -0.05280 -0.05273 -0.21144 D23 3.10172 0.00097 0.00000 0.00167 0.00147 3.10320 D24 -2.79047 -0.01671 0.00000 -0.09175 -0.09142 -2.88189 D25 0.46996 -0.00183 0.00000 -0.03728 -0.03721 0.43275 D26 0.15356 0.01331 0.00000 0.04862 0.04856 0.20213 D27 2.81381 0.01924 0.00000 0.07034 0.06989 2.88370 D28 -3.10708 -0.00162 0.00000 -0.00587 -0.00563 -3.11270 D29 -0.44682 0.00430 0.00000 0.01584 0.01570 -0.43113 D30 1.69051 -0.03064 0.00000 -0.07119 -0.07074 1.61977 D31 -1.33219 -0.01573 0.00000 -0.01691 -0.01678 -1.34897 D32 -0.00020 0.00007 0.00000 0.00026 0.00025 0.00005 D33 -2.08381 -0.00073 0.00000 -0.00846 -0.00808 -2.09189 D34 2.09969 0.00217 0.00000 0.01362 0.01348 2.11317 D35 -2.08831 -0.00288 0.00000 -0.01607 -0.01588 -2.10419 D36 2.11126 -0.00367 0.00000 -0.02479 -0.02421 2.08705 D37 0.01158 -0.00078 0.00000 -0.00271 -0.00265 0.00893 D38 2.07108 0.00154 0.00000 0.01147 0.01103 2.08211 D39 -0.01253 0.00074 0.00000 0.00275 0.00270 -0.00984 D40 -2.11221 0.00363 0.00000 0.02483 0.02426 -2.08796 D41 -1.69021 0.03078 0.00000 0.07147 0.07102 -1.61919 D42 1.33234 0.01585 0.00000 0.01697 0.01683 1.34916 Item Value Threshold Converged? Maximum Force 0.035701 0.000450 NO RMS Force 0.013159 0.000300 NO Maximum Displacement 0.132104 0.001800 NO RMS Displacement 0.041107 0.001200 NO Predicted change in Energy=-1.843633D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827925 2.296112 -1.341312 2 6 0 -0.266865 1.054960 -1.549918 3 6 0 -0.738483 -0.103884 -0.926977 4 6 0 0.868355 0.225203 0.800246 5 6 0 1.304094 1.376894 0.137932 6 6 0 0.817487 2.632681 0.426271 7 1 0 -0.612535 3.109521 -2.011724 8 1 0 0.662852 0.999424 -2.088860 9 1 0 1.925466 1.258097 -0.732542 10 1 0 0.215832 2.779279 1.307332 11 1 0 1.326040 3.514984 0.079399 12 1 0 -1.778226 2.360285 -0.838688 13 1 0 -0.439814 -1.078484 -1.269590 14 1 0 -1.677912 -0.077891 -0.402301 15 1 0 0.275956 0.328570 1.692982 16 1 0 1.423802 -0.692766 0.726799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377957 0.000000 3 C 2.437140 1.397640 0.000000 4 C 3.428163 2.738702 2.381917 0.000000 5 C 2.752931 2.328173 2.738404 1.398185 0.000000 6 C 2.438239 2.751426 3.426530 2.436882 1.377290 7 H 1.075862 2.134004 3.393893 4.291795 3.361024 8 H 2.112497 1.076064 2.128614 2.998096 2.347824 9 H 3.004869 2.348549 2.998237 2.129271 1.076077 10 H 2.887593 3.371965 3.770342 2.684441 2.125675 11 H 2.853706 3.353169 4.286170 3.398788 2.139004 12 H 1.076950 2.119891 2.676002 3.774794 3.379578 13 H 3.397598 2.158721 1.075376 2.774010 3.324337 14 H 2.690746 2.142763 1.076331 2.832219 3.361639 15 H 3.781100 3.367298 2.842585 1.076383 2.138746 16 H 4.275600 3.331117 2.785181 1.075445 2.155131 6 7 8 9 10 6 C 0.000000 7 H 2.866385 0.000000 8 H 3.002886 2.466794 0.000000 9 H 2.111859 3.391980 1.871017 0.000000 10 H 1.076915 3.436769 3.860289 3.065604 0.000000 11 H 1.075828 2.880151 3.386623 2.472266 1.811530 12 H 2.900353 1.815545 3.061655 3.865673 2.959261 13 H 4.269602 4.256757 2.490939 3.367876 4.685375 14 H 3.776341 3.726241 3.079653 3.857235 3.830474 15 H 2.684537 4.716774 3.860319 3.077024 2.481596 16 H 3.393602 5.109165 3.372015 2.487411 3.721734 11 12 13 14 15 11 H 0.000000 12 H 3.436959 0.000000 13 H 5.102741 3.715125 0.000000 14 H 4.707921 2.478951 1.812806 0.000000 15 H 3.722844 3.841469 3.356928 2.893617 0.000000 16 H 4.258386 4.693065 2.758154 3.357613 1.814990 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.228846 -1.205534 -0.206823 2 6 0 -1.163812 -0.001265 0.459714 3 6 0 -1.181142 1.231128 -0.199303 4 6 0 1.200706 1.213047 -0.199824 5 6 0 1.164292 -0.019263 0.459726 6 6 0 1.209325 -1.223811 -0.206580 7 1 0 -1.464060 -2.109836 0.326461 8 1 0 -0.934951 -0.011806 1.511107 9 1 0 0.936010 -0.026239 1.511287 10 1 0 1.462234 -1.242191 -1.253216 11 1 0 1.415938 -2.138823 0.320172 12 1 0 -1.496847 -1.209690 -1.249886 13 1 0 -1.355700 2.145524 0.339068 14 1 0 -1.430778 1.268377 -1.245622 15 1 0 1.462693 1.239385 -1.243505 16 1 0 1.402328 2.119481 0.342678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4291967 3.6352984 2.3357204 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7308388662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.548647574 A.U. after 12 cycles Convg = 0.5982D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003688697 -0.018776479 -0.009953529 2 6 -0.058740271 -0.009328791 -0.029238637 3 6 0.017243555 0.016541737 0.000749342 4 6 -0.000502270 0.014208446 -0.019622316 5 6 0.025097081 0.008566473 0.060871215 6 6 0.011396137 -0.014795992 -0.000474364 7 1 0.008295827 0.001846965 0.008359474 8 1 -0.011541221 -0.002467879 -0.008895268 9 1 0.008124366 0.001652729 0.012250130 10 1 -0.002787880 -0.001715371 -0.003854764 11 1 -0.006609837 -0.002316288 -0.008820112 12 1 0.004123136 0.001062633 0.003828493 13 1 0.005910984 0.002911147 0.003612026 14 1 0.002755293 0.002006173 0.001247541 15 1 -0.002000917 0.000266273 -0.003446405 16 1 -0.004452680 0.000338225 -0.006612827 ------------------------------------------------------------------- Cartesian Forces: Max 0.060871215 RMS 0.015604251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026253267 RMS 0.010773052 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.18245 0.00665 0.01455 0.01824 0.01973 Eigenvalues --- 0.02283 0.03509 0.04401 0.05659 0.05723 Eigenvalues --- 0.05871 0.05889 0.06371 0.07411 0.07599 Eigenvalues --- 0.07751 0.07825 0.08030 0.08093 0.08315 Eigenvalues --- 0.08686 0.09977 0.12611 0.15736 0.15770 Eigenvalues --- 0.16118 0.17554 0.33933 0.36024 0.36028 Eigenvalues --- 0.36028 0.36028 0.36055 0.36059 0.36059 Eigenvalues --- 0.36062 0.36367 0.37855 0.39178 0.40447 Eigenvalues --- 0.41297 0.544571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18204 0.00095 -0.00068 -0.20639 -0.00261 R6 R7 R8 R9 R10 1 0.59300 -0.00064 0.00106 -0.20693 0.00072 R11 R12 R13 R14 R15 1 -0.00112 0.18117 -0.00300 -0.00102 0.00052 R16 A1 A2 A3 A4 1 -0.53338 -0.02435 -0.03445 -0.00321 0.00965 A5 A6 A7 A8 A9 1 0.00041 -0.01031 -0.10963 0.02248 0.02849 A10 A11 A12 A13 A14 1 0.00062 -0.01493 0.00342 -0.11004 -0.01576 A15 A16 A17 A18 A19 1 -0.00082 0.02992 0.02421 0.00457 0.00953 A20 A21 A22 A23 A24 1 -0.01039 0.00074 -0.03107 -0.02100 -0.00341 A25 A26 A27 A28 A29 1 0.10944 0.00488 0.01422 0.10916 0.01171 A30 D1 D2 D3 D4 1 0.00159 0.12819 0.13092 -0.01398 -0.01126 D5 D6 D7 D8 D9 1 0.05928 0.12320 -0.01777 0.05756 0.12148 D10 D11 D12 D13 D14 1 -0.01949 0.00004 -0.00138 -0.00227 0.00224 D15 D16 D17 D18 D19 1 0.00083 -0.00006 0.00130 -0.00011 -0.00100 D20 D21 D22 D23 D24 1 -0.05788 -0.05708 0.01905 0.01985 -0.12250 D25 D26 D27 D28 D29 1 -0.12170 0.01137 -0.12747 0.00953 -0.12932 D30 D31 D32 D33 D34 1 0.06007 0.06279 0.00010 0.00315 0.00196 D35 D36 D37 D38 D39 1 -0.00028 0.00277 0.00158 -0.00449 -0.00144 D40 D41 D42 1 -0.00263 -0.06161 -0.06346 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06480 0.18204 -0.00512 -0.18245 2 R2 0.00403 0.00095 0.00005 0.00665 3 R3 0.00335 -0.00068 -0.03599 0.01455 4 R4 -0.06643 -0.20639 -0.00006 0.01824 5 R5 -0.00003 -0.00261 -0.00017 0.01973 6 R6 0.57319 0.59300 0.00275 0.02283 7 R7 -0.00434 -0.00064 -0.00008 0.03509 8 R8 -0.00360 0.00106 0.00001 0.04401 9 R9 -0.06674 -0.20693 -0.01293 0.05659 10 R10 -0.00359 0.00072 0.00044 0.05723 11 R11 -0.00433 -0.00112 0.00658 0.05871 12 R12 0.06446 0.18117 -0.01302 0.05889 13 R13 -0.00003 -0.00300 0.00091 0.06371 14 R14 0.00335 -0.00102 0.00115 0.07411 15 R15 0.00403 0.00052 0.00360 0.07599 16 R16 -0.57155 -0.53338 -0.00039 0.07751 17 A1 -0.03674 -0.02435 0.01030 0.07825 18 A2 -0.02985 -0.03445 0.00060 0.08030 19 A3 -0.01759 -0.00321 -0.00020 0.08093 20 A4 -0.00078 0.00965 -0.00332 0.08315 21 A5 -0.01280 0.00041 0.00447 0.08686 22 A6 0.01313 -0.01031 0.00004 0.09977 23 A7 -0.10791 -0.10963 0.00014 0.12611 24 A8 0.02196 0.02248 0.00022 0.15736 25 A9 0.01566 0.02849 0.00821 0.15770 26 A10 -0.03410 0.00062 -0.02961 0.16118 27 A11 -0.00400 -0.01493 0.00034 0.17554 28 A12 0.02542 0.00342 0.01762 0.33933 29 A13 -0.10749 -0.11004 -0.00323 0.36024 30 A14 -0.01304 -0.01576 -0.00026 0.36028 31 A15 -0.04281 -0.00082 -0.00016 0.36028 32 A16 0.02336 0.02992 -0.00009 0.36028 33 A17 0.02928 0.02421 -0.00075 0.36055 34 A18 0.02222 0.00457 -0.00020 0.36059 35 A19 -0.00087 0.00953 0.00004 0.36059 36 A20 0.01317 -0.01039 -0.00389 0.36062 37 A21 -0.01277 0.00074 -0.00002 0.36367 38 A22 -0.02164 -0.03107 -0.00973 0.37855 39 A23 -0.02894 -0.02100 -0.00009 0.39178 40 A24 -0.02090 -0.00341 0.00099 0.40447 41 A25 0.11196 0.10944 0.00005 0.41297 42 A26 0.04795 0.00488 -0.08351 0.54457 43 A27 0.01602 0.01422 0.000001000.00000 44 A28 0.11238 0.10916 0.000001000.00000 45 A29 0.00768 0.01171 0.000001000.00000 46 A30 0.03991 0.00159 0.000001000.00000 47 D1 0.17435 0.12819 0.000001000.00000 48 D2 0.17617 0.13092 0.000001000.00000 49 D3 -0.02221 -0.01398 0.000001000.00000 50 D4 -0.02039 -0.01126 0.000001000.00000 51 D5 0.06388 0.05928 0.000001000.00000 52 D6 0.16746 0.12320 0.000001000.00000 53 D7 -0.00121 -0.01777 0.000001000.00000 54 D8 0.05964 0.05756 0.000001000.00000 55 D9 0.16322 0.12148 0.000001000.00000 56 D10 -0.00545 -0.01949 0.000001000.00000 57 D11 -0.00007 0.00004 0.000001000.00000 58 D12 -0.00727 -0.00138 0.000001000.00000 59 D13 -0.00438 -0.00227 0.000001000.00000 60 D14 -0.00092 0.00224 0.000001000.00000 61 D15 -0.00811 0.00083 0.000001000.00000 62 D16 -0.00523 -0.00006 0.000001000.00000 63 D17 0.01274 0.00130 0.000001000.00000 64 D18 0.00555 -0.00011 0.000001000.00000 65 D19 0.00843 -0.00100 0.000001000.00000 66 D20 -0.06407 -0.05788 0.000001000.00000 67 D21 -0.05969 -0.05708 0.000001000.00000 68 D22 0.00915 0.01905 0.000001000.00000 69 D23 0.01353 0.01985 0.000001000.00000 70 D24 -0.17565 -0.12250 0.000001000.00000 71 D25 -0.17126 -0.12170 0.000001000.00000 72 D26 0.01559 0.01137 0.000001000.00000 73 D27 -0.16746 -0.12747 0.000001000.00000 74 D28 0.01364 0.00953 0.000001000.00000 75 D29 -0.16941 -0.12932 0.000001000.00000 76 D30 0.05581 0.06007 0.000001000.00000 77 D31 0.05763 0.06279 0.000001000.00000 78 D32 0.00007 0.00010 0.000001000.00000 79 D33 -0.00708 0.00315 0.000001000.00000 80 D34 -0.00259 0.00196 0.000001000.00000 81 D35 0.00834 -0.00028 0.000001000.00000 82 D36 0.00120 0.00277 0.000001000.00000 83 D37 0.00569 0.00158 0.000001000.00000 84 D38 0.00111 -0.00449 0.000001000.00000 85 D39 -0.00604 -0.00144 0.000001000.00000 86 D40 -0.00155 -0.00263 0.000001000.00000 87 D41 -0.05558 -0.06161 0.000001000.00000 88 D42 -0.05753 -0.06346 0.000001000.00000 RFO step: Lambda0=1.434605359D-04 Lambda=-4.45223579D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.04351355 RMS(Int)= 0.00136466 Iteration 2 RMS(Cart)= 0.00163976 RMS(Int)= 0.00044822 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00044821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60396 -0.02135 0.00000 -0.00685 -0.00686 2.59710 R2 2.03308 -0.00215 0.00000 -0.00231 -0.00231 2.03078 R3 2.03514 -0.00179 0.00000 -0.00215 -0.00215 2.03299 R4 2.64116 -0.02454 0.00000 -0.01651 -0.01652 2.62464 R5 2.03347 -0.00539 0.00000 0.00142 0.00142 2.03489 R6 4.50117 0.01564 0.00000 -0.05407 -0.05406 4.44711 R7 2.03217 -0.00215 0.00000 -0.00263 -0.00263 2.02953 R8 2.03397 -0.00175 0.00000 -0.00224 -0.00224 2.03173 R9 2.64219 -0.02419 0.00000 -0.01702 -0.01702 2.62517 R10 2.03407 -0.00173 0.00000 -0.00232 -0.00232 2.03175 R11 2.03230 -0.00214 0.00000 -0.00271 -0.00271 2.02959 R12 2.60270 -0.02189 0.00000 -0.00673 -0.00672 2.59598 R13 2.03349 -0.00540 0.00000 0.00139 0.00139 2.03488 R14 2.03507 -0.00183 0.00000 -0.00217 -0.00217 2.03290 R15 2.03302 -0.00218 0.00000 -0.00230 -0.00230 2.03072 R16 4.60760 0.02625 0.00000 -0.07360 -0.07360 4.53400 A1 2.10034 -0.00066 0.00000 0.00472 0.00473 2.10507 A2 2.07557 -0.00085 0.00000 0.00002 0.00058 2.07616 A3 2.00692 0.00371 0.00000 0.00755 0.00656 2.01348 A4 2.14356 0.00846 0.00000 -0.02313 -0.02372 2.11984 A5 2.06474 -0.00450 0.00000 0.00888 0.00821 2.07295 A6 2.06234 -0.00575 0.00000 0.00465 0.00403 2.06637 A7 1.55181 0.01483 0.00000 0.04014 0.04129 1.59309 A8 2.11265 -0.00205 0.00000 -0.00057 -0.00060 2.11205 A9 2.08491 -0.00191 0.00000 -0.00458 -0.00424 2.08067 A10 1.74049 0.00248 0.00000 -0.01579 -0.01644 1.72405 A11 1.80490 -0.01791 0.00000 -0.04102 -0.04135 1.76355 A12 2.00380 0.00383 0.00000 0.01138 0.01089 2.01469 A13 1.55134 0.01495 0.00000 0.04089 0.04207 1.59341 A14 1.81668 -0.01831 0.00000 -0.04507 -0.04547 1.77121 A15 1.75276 0.00205 0.00000 -0.01937 -0.02011 1.73265 A16 2.07749 -0.00164 0.00000 -0.00215 -0.00177 2.07572 A17 2.10573 -0.00178 0.00000 0.00138 0.00140 2.10713 A18 2.00740 0.00368 0.00000 0.01078 0.01006 2.01746 A19 2.14333 0.00842 0.00000 -0.02345 -0.02405 2.11928 A20 2.06259 -0.00566 0.00000 0.00485 0.00423 2.06683 A21 2.06465 -0.00456 0.00000 0.00895 0.00828 2.07294 A22 2.08608 -0.00130 0.00000 -0.00250 -0.00197 2.08411 A23 2.10977 -0.00114 0.00000 0.00232 0.00229 2.11206 A24 2.00010 0.00403 0.00000 0.00874 0.00799 2.00809 A25 1.53009 0.01292 0.00000 0.04490 0.04591 1.57600 A26 1.78470 0.00108 0.00000 -0.01896 -0.01986 1.76484 A27 1.82235 -0.01921 0.00000 -0.05245 -0.05282 1.76953 A28 1.53158 0.01294 0.00000 0.04492 0.04594 1.57752 A29 1.80788 -0.01886 0.00000 -0.04982 -0.05012 1.75776 A30 1.77059 0.00152 0.00000 -0.01614 -0.01696 1.75363 D1 -2.86842 -0.01663 0.00000 -0.07387 -0.07351 -2.94192 D2 0.44603 -0.00376 0.00000 -0.00896 -0.00881 0.43722 D3 -0.21624 -0.01058 0.00000 -0.04383 -0.04378 -0.26001 D4 3.09821 0.00229 0.00000 0.02108 0.02092 3.11913 D5 -1.63123 0.02458 0.00000 0.08095 0.08059 -1.55063 D6 2.89436 0.01284 0.00000 0.07505 0.07464 2.96900 D7 0.19818 0.01222 0.00000 0.05620 0.05612 0.25430 D8 1.33774 0.01184 0.00000 0.01653 0.01654 1.35428 D9 -0.41986 0.00010 0.00000 0.01062 0.01059 -0.40928 D10 -3.11604 -0.00052 0.00000 -0.00823 -0.00793 -3.12397 D11 -0.00022 0.00004 0.00000 -0.00012 -0.00011 -0.00033 D12 2.08905 0.00028 0.00000 0.00357 0.00311 2.09215 D13 -2.11186 -0.00136 0.00000 -0.00812 -0.00797 -2.11983 D14 2.11752 0.00096 0.00000 0.00559 0.00554 2.12305 D15 -2.07640 0.00120 0.00000 0.00928 0.00875 -2.06765 D16 0.00588 -0.00044 0.00000 -0.00241 -0.00232 0.00356 D17 -2.09591 0.00017 0.00000 -0.00123 -0.00085 -2.09675 D18 -0.00664 0.00041 0.00000 0.00246 0.00237 -0.00427 D19 2.07564 -0.00122 0.00000 -0.00924 -0.00871 2.06694 D20 1.63031 -0.02452 0.00000 -0.08117 -0.08080 1.54951 D21 -1.33824 -0.01176 0.00000 -0.01662 -0.01662 -1.35486 D22 -0.21144 -0.01175 0.00000 -0.05232 -0.05224 -0.26368 D23 3.10320 0.00101 0.00000 0.01224 0.01194 3.11514 D24 -2.88189 -0.01333 0.00000 -0.07907 -0.07865 -2.96054 D25 0.43275 -0.00057 0.00000 -0.01451 -0.01447 0.41828 D26 0.20213 0.01112 0.00000 0.04732 0.04727 0.24940 D27 2.88370 0.01610 0.00000 0.07082 0.07046 2.95416 D28 -3.11270 -0.00176 0.00000 -0.01770 -0.01753 -3.13023 D29 -0.43113 0.00322 0.00000 0.00580 0.00566 -0.42547 D30 1.61977 -0.02546 0.00000 -0.07881 -0.07843 1.54134 D31 -1.34897 -0.01259 0.00000 -0.01390 -0.01374 -1.36271 D32 0.00005 0.00005 0.00000 0.00015 0.00014 0.00020 D33 -2.09189 -0.00016 0.00000 -0.00411 -0.00354 -2.09543 D34 2.11317 0.00175 0.00000 0.01086 0.01077 2.12395 D35 -2.10419 -0.00231 0.00000 -0.01340 -0.01324 -2.11743 D36 2.08705 -0.00252 0.00000 -0.01767 -0.01692 2.07013 D37 0.00893 -0.00061 0.00000 -0.00270 -0.00261 0.00632 D38 2.08211 0.00081 0.00000 0.00727 0.00660 2.08871 D39 -0.00984 0.00061 0.00000 0.00300 0.00292 -0.00691 D40 -2.08796 0.00251 0.00000 0.01797 0.01723 -2.07072 D41 -1.61919 0.02558 0.00000 0.07926 0.07887 -1.54032 D42 1.34916 0.01271 0.00000 0.01424 0.01408 1.36324 Item Value Threshold Converged? Maximum Force 0.026253 0.000450 NO RMS Force 0.010773 0.000300 NO Maximum Displacement 0.137774 0.001800 NO RMS Displacement 0.043827 0.001200 NO Predicted change in Energy=-1.722986D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813033 2.284870 -1.326899 2 6 0 -0.284740 1.043989 -1.591270 3 6 0 -0.725946 -0.089485 -0.920734 4 6 0 0.861715 0.237467 0.785283 5 6 0 1.345394 1.379572 0.159608 6 6 0 0.806104 2.617524 0.412163 7 1 0 -0.600122 3.118708 -1.970512 8 1 0 0.626244 0.979355 -2.161767 9 1 0 1.997870 1.261792 -0.688874 10 1 0 0.161326 2.749248 1.263154 11 1 0 1.287051 3.512715 0.062711 12 1 0 -1.734154 2.352001 -0.775172 13 1 0 -0.426726 -1.071192 -1.237212 14 1 0 -1.642499 -0.044307 -0.360531 15 1 0 0.229510 0.345324 1.648207 16 1 0 1.390131 -0.694597 0.710894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374326 0.000000 3 C 2.410419 1.388900 0.000000 4 C 3.384960 2.759137 2.353308 0.000000 5 C 2.772739 2.415683 2.759659 1.389179 0.000000 6 C 2.399292 2.771226 3.384035 2.409769 1.373734 7 H 1.074642 2.132546 3.377924 4.246519 3.368537 8 H 2.114921 1.076817 2.123911 3.048105 2.462952 9 H 3.058585 2.464156 3.049407 2.124436 1.076810 10 H 2.805957 3.354790 3.689855 2.651029 2.120341 11 H 2.801602 3.361664 4.242071 3.380869 2.136140 12 H 1.075812 2.116061 2.645473 3.693888 3.362001 13 H 3.379413 2.149304 1.073983 2.731877 3.331330 14 H 2.654609 2.131341 1.075146 2.768279 3.350445 15 H 3.701350 3.353624 2.775143 1.075154 2.128566 16 H 4.228919 3.335840 2.739736 1.074011 2.146647 6 7 8 9 10 6 C 0.000000 7 H 2.811725 0.000000 8 H 3.056315 2.473334 0.000000 9 H 2.114379 3.440973 2.032373 0.000000 10 H 1.075767 3.342589 3.883136 3.065262 0.000000 11 H 1.074613 2.801903 3.435531 2.477256 1.814167 12 H 2.816590 1.817335 3.062398 3.888960 2.811658 13 H 4.224563 4.257118 2.483605 3.409128 4.603629 14 H 3.698386 3.699088 3.072382 3.881493 3.700552 15 H 2.650124 4.634121 3.882692 3.070661 2.435522 16 H 3.376459 5.068762 3.411425 2.481161 3.697976 11 12 13 14 15 11 H 0.000000 12 H 3.343200 0.000000 13 H 5.063500 3.693386 0.000000 14 H 4.627505 2.433643 1.816911 0.000000 15 H 3.696560 3.708840 3.280672 2.773312 0.000000 16 H 4.258197 4.609914 2.690336 3.281413 1.818526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.206401 -1.196286 -0.206487 2 6 0 -1.207337 -0.000355 0.470656 3 6 0 -1.169951 1.213854 -0.202651 4 6 0 1.183322 1.201039 -0.203316 5 6 0 1.208311 -0.013523 0.470504 6 6 0 1.192858 -1.208709 -0.206575 7 1 0 -1.418364 -2.116126 0.307149 8 1 0 -1.015019 -0.004501 1.530152 9 1 0 1.017323 -0.015703 1.530239 10 1 0 1.392724 -1.219705 -1.263555 11 1 0 1.383466 -2.135813 0.302287 12 1 0 -1.418848 -1.197833 -1.261113 13 1 0 -1.328713 2.140036 0.317368 14 1 0 -1.376094 1.235432 -1.257628 15 1 0 1.397148 1.215804 -1.256889 16 1 0 1.361564 2.122294 0.319196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4816219 3.6317589 2.3586893 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3089707935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.565895422 A.U. after 12 cycles Convg = 0.5672D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006091251 -0.009140452 -0.007149066 2 6 -0.044390841 -0.006827758 -0.017029413 3 6 0.016809885 0.009161539 0.001824743 4 6 -0.000685811 0.006306338 -0.017854339 5 6 0.013941253 0.005664960 0.045666964 6 6 0.007483895 -0.006917739 -0.004756502 7 1 0.006436663 0.001483836 0.006203654 8 1 -0.009428027 -0.001519698 -0.006995910 9 1 0.006281610 0.001762647 0.009893058 10 1 -0.001857440 -0.000920157 -0.002709255 11 1 -0.004829750 -0.001613092 -0.006769613 12 1 0.002949408 0.001073739 0.002599422 13 1 0.004022160 0.001584120 0.002621478 14 1 0.001744902 0.000632337 0.001012133 15 1 -0.001408322 -0.000532109 -0.002108103 16 1 -0.003160839 -0.000198510 -0.004449253 ------------------------------------------------------------------- Cartesian Forces: Max 0.045666964 RMS 0.011342630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019421582 RMS 0.007668275 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.18203 0.00646 0.01467 0.01781 0.02005 Eigenvalues --- 0.02632 0.03669 0.04585 0.05689 0.05828 Eigenvalues --- 0.05860 0.06078 0.06621 0.07460 0.07565 Eigenvalues --- 0.07684 0.07810 0.07821 0.07991 0.08452 Eigenvalues --- 0.09083 0.09687 0.13065 0.15500 0.15562 Eigenvalues --- 0.16243 0.17650 0.33821 0.36026 0.36028 Eigenvalues --- 0.36028 0.36028 0.36055 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.37905 0.39231 0.40604 Eigenvalues --- 0.41236 0.537621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18215 0.00099 -0.00064 -0.20608 -0.00281 R6 R7 R8 R9 R10 1 0.59851 -0.00055 0.00115 -0.20662 0.00081 R11 R12 R13 R14 R15 1 -0.00102 0.18119 -0.00319 -0.00097 0.00056 R16 A1 A2 A3 A4 1 -0.52986 -0.02416 -0.03209 -0.00203 0.01196 A5 A6 A7 A8 A9 1 -0.00115 -0.01043 -0.10925 0.02231 0.02700 A10 A11 A12 A13 A14 1 0.00150 -0.01505 0.00242 -0.10965 -0.01556 A15 A16 A17 A18 A19 1 0.00041 0.02797 0.02354 0.00323 0.01182 A20 A21 A22 A23 A24 1 -0.01049 -0.00080 -0.02887 -0.02106 -0.00278 A25 A26 A27 A28 A29 1 0.10456 0.00692 0.01707 0.10436 0.01446 A30 D1 D2 D3 D4 1 0.00359 0.13172 0.13135 -0.01144 -0.01180 D5 D6 D7 D8 D9 1 0.05655 0.11905 -0.02002 0.05812 0.12062 D10 D11 D12 D13 D14 1 -0.01845 -0.00004 -0.00056 -0.00162 0.00156 D15 D16 D17 D18 D19 1 0.00103 -0.00003 0.00036 -0.00017 -0.00123 D20 D21 D22 D23 D24 1 -0.05530 -0.05768 0.02123 0.01885 -0.11846 D25 D26 D27 D28 D29 1 -0.12084 0.00851 -0.13050 0.00962 -0.12938 D30 D31 D32 D33 D34 1 0.06342 0.06306 0.00016 0.00481 0.00214 D35 D36 D37 D38 D39 1 -0.00029 0.00437 0.00169 -0.00620 -0.00154 D40 D41 D42 1 -0.00422 -0.06481 -0.06369 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06495 0.18215 -0.00425 -0.18203 2 R2 0.00402 0.00099 0.00004 0.00646 3 R3 0.00334 -0.00064 -0.02855 0.01467 4 R4 -0.06649 -0.20608 -0.00005 0.01781 5 R5 0.00000 -0.00281 -0.00002 0.02005 6 R6 0.57173 0.59851 -0.01656 0.02632 7 R7 -0.00434 -0.00055 -0.00007 0.03669 8 R8 -0.00360 0.00115 -0.00005 0.04585 9 R9 -0.06687 -0.20662 0.00595 0.05689 10 R10 -0.00360 0.00081 0.00094 0.05828 11 R11 -0.00434 -0.00102 -0.01451 0.05860 12 R12 0.06456 0.18119 0.00034 0.06078 13 R13 0.00000 -0.00319 0.00033 0.06621 14 R14 0.00334 -0.00097 -0.00358 0.07460 15 R15 0.00402 0.00056 -0.00436 0.07565 16 R16 -0.57254 -0.52986 0.00011 0.07684 17 A1 -0.03714 -0.02416 0.00001 0.07810 18 A2 -0.02727 -0.03209 0.00534 0.07821 19 A3 -0.01450 -0.00203 -0.00092 0.07991 20 A4 -0.00098 0.01196 -0.00139 0.08452 21 A5 -0.01282 -0.00115 0.00650 0.09083 22 A6 0.01311 -0.01043 0.00005 0.09687 23 A7 -0.10698 -0.10925 -0.00010 0.13065 24 A8 0.02253 0.02231 -0.00003 0.15500 25 A9 0.01393 0.02700 0.00211 0.15562 26 A10 -0.03383 0.00150 -0.02138 0.16243 27 A11 -0.00533 -0.01505 0.00036 0.17650 28 A12 0.02439 0.00242 0.01469 0.33821 29 A13 -0.10653 -0.10965 -0.00177 0.36026 30 A14 -0.01433 -0.01556 -0.00005 0.36028 31 A15 -0.04248 0.00041 -0.00011 0.36028 32 A16 0.02126 0.02797 -0.00006 0.36028 33 A17 0.02949 0.02354 0.00011 0.36055 34 A18 0.02022 0.00323 -0.00004 0.36059 35 A19 -0.00115 0.01182 0.00002 0.36059 36 A20 0.01318 -0.01049 -0.00235 0.36064 37 A21 -0.01276 -0.00080 -0.00001 0.36367 38 A22 -0.01939 -0.02887 -0.00677 0.37905 39 A23 -0.02969 -0.02106 -0.00015 0.39231 40 A24 -0.01893 -0.00278 -0.00493 0.40604 41 A25 0.11148 0.10456 0.00008 0.41236 42 A26 0.04716 0.00692 -0.05440 0.53762 43 A27 0.01668 0.01707 0.000001000.00000 44 A28 0.11197 0.10436 0.000001000.00000 45 A29 0.00842 0.01446 0.000001000.00000 46 A30 0.03922 0.00359 0.000001000.00000 47 D1 0.17472 0.13172 0.000001000.00000 48 D2 0.17635 0.13135 0.000001000.00000 49 D3 -0.02203 -0.01144 0.000001000.00000 50 D4 -0.02041 -0.01180 0.000001000.00000 51 D5 0.06551 0.05655 0.000001000.00000 52 D6 0.16811 0.11905 0.000001000.00000 53 D7 -0.00054 -0.02002 0.000001000.00000 54 D8 0.06049 0.05812 0.000001000.00000 55 D9 0.16308 0.12062 0.000001000.00000 56 D10 -0.00557 -0.01845 0.000001000.00000 57 D11 -0.00010 -0.00004 0.000001000.00000 58 D12 -0.00659 -0.00056 0.000001000.00000 59 D13 -0.00299 -0.00162 0.000001000.00000 60 D14 -0.00213 0.00156 0.000001000.00000 61 D15 -0.00862 0.00103 0.000001000.00000 62 D16 -0.00502 -0.00003 0.000001000.00000 63 D17 0.01185 0.00036 0.000001000.00000 64 D18 0.00536 -0.00017 0.000001000.00000 65 D19 0.00896 -0.00123 0.000001000.00000 66 D20 -0.06578 -0.05530 0.000001000.00000 67 D21 -0.06057 -0.05768 0.000001000.00000 68 D22 0.00860 0.02123 0.000001000.00000 69 D23 0.01380 0.01885 0.000001000.00000 70 D24 -0.17644 -0.11846 0.000001000.00000 71 D25 -0.17124 -0.12084 0.000001000.00000 72 D26 0.01533 0.00851 0.000001000.00000 73 D27 -0.16771 -0.13050 0.000001000.00000 74 D28 0.01354 0.00962 0.000001000.00000 75 D29 -0.16950 -0.12938 0.000001000.00000 76 D30 0.05697 0.06342 0.000001000.00000 77 D31 0.05859 0.06306 0.000001000.00000 78 D32 0.00007 0.00016 0.000001000.00000 79 D33 -0.00596 0.00481 0.000001000.00000 80 D34 -0.00075 0.00214 0.000001000.00000 81 D35 0.00628 -0.00029 0.000001000.00000 82 D36 0.00025 0.00437 0.000001000.00000 83 D37 0.00545 0.00169 0.000001000.00000 84 D38 0.00025 -0.00620 0.000001000.00000 85 D39 -0.00578 -0.00154 0.000001000.00000 86 D40 -0.00058 -0.00422 0.000001000.00000 87 D41 -0.05667 -0.06481 0.000001000.00000 88 D42 -0.05846 -0.06369 0.000001000.00000 RFO step: Lambda0=9.921658745D-05 Lambda=-3.34367818D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.04476878 RMS(Int)= 0.00111611 Iteration 2 RMS(Cart)= 0.00158624 RMS(Int)= 0.00030989 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00030989 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59710 -0.01130 0.00000 0.00432 0.00431 2.60141 R2 2.03078 -0.00129 0.00000 -0.00140 -0.00140 2.02938 R3 2.03299 -0.00113 0.00000 -0.00152 -0.00152 2.03147 R4 2.62464 -0.01377 0.00000 -0.00668 -0.00667 2.61797 R5 2.03489 -0.00418 0.00000 -0.00013 -0.00013 2.03476 R6 4.44711 0.00817 0.00000 -0.07556 -0.07549 4.37162 R7 2.02953 -0.00110 0.00000 -0.00103 -0.00103 2.02850 R8 2.03173 -0.00093 0.00000 -0.00101 -0.00101 2.03072 R9 2.62517 -0.01343 0.00000 -0.00681 -0.00681 2.61836 R10 2.03175 -0.00092 0.00000 -0.00106 -0.00106 2.03068 R11 2.02959 -0.00107 0.00000 -0.00103 -0.00103 2.02855 R12 2.59598 -0.01154 0.00000 0.00479 0.00479 2.60077 R13 2.03488 -0.00418 0.00000 -0.00015 -0.00015 2.03473 R14 2.03290 -0.00114 0.00000 -0.00150 -0.00150 2.03140 R15 2.03072 -0.00130 0.00000 -0.00137 -0.00137 2.02935 R16 4.53400 0.01522 0.00000 -0.10258 -0.10265 4.43135 A1 2.10507 -0.00041 0.00000 0.00451 0.00456 2.10963 A2 2.07616 -0.00024 0.00000 0.00053 0.00125 2.07740 A3 2.01348 0.00229 0.00000 0.00462 0.00364 2.01712 A4 2.11984 0.00853 0.00000 -0.00449 -0.00482 2.11502 A5 2.07295 -0.00502 0.00000 -0.00308 -0.00342 2.06952 A6 2.06637 -0.00530 0.00000 -0.00220 -0.00256 2.06381 A7 1.59309 0.01119 0.00000 0.04061 0.04079 1.63389 A8 2.11205 -0.00140 0.00000 0.00113 0.00103 2.11308 A9 2.08067 -0.00087 0.00000 -0.00117 -0.00066 2.08001 A10 1.72405 0.00212 0.00000 -0.00799 -0.00826 1.71579 A11 1.76355 -0.01369 0.00000 -0.04492 -0.04503 1.71852 A12 2.01469 0.00219 0.00000 0.00442 0.00395 2.01864 A13 1.59341 0.01122 0.00000 0.04102 0.04121 1.63462 A14 1.77121 -0.01398 0.00000 -0.04818 -0.04833 1.72289 A15 1.73265 0.00179 0.00000 -0.01097 -0.01130 1.72135 A16 2.07572 -0.00066 0.00000 0.00068 0.00122 2.07695 A17 2.10713 -0.00116 0.00000 0.00290 0.00286 2.10998 A18 2.01746 0.00202 0.00000 0.00365 0.00300 2.02046 A19 2.11928 0.00853 0.00000 -0.00454 -0.00487 2.11441 A20 2.06683 -0.00526 0.00000 -0.00222 -0.00257 2.06426 A21 2.07294 -0.00506 0.00000 -0.00305 -0.00338 2.06955 A22 2.08411 -0.00062 0.00000 -0.00198 -0.00130 2.08281 A23 2.11206 -0.00079 0.00000 0.00239 0.00238 2.11443 A24 2.00809 0.00257 0.00000 0.00593 0.00519 2.01327 A25 1.57600 0.00990 0.00000 0.04649 0.04651 1.62252 A26 1.76484 0.00065 0.00000 -0.01615 -0.01650 1.74834 A27 1.76953 -0.01469 0.00000 -0.05336 -0.05355 1.71598 A28 1.57752 0.00985 0.00000 0.04627 0.04629 1.62382 A29 1.75776 -0.01433 0.00000 -0.05040 -0.05052 1.70724 A30 1.75363 0.00108 0.00000 -0.01298 -0.01324 1.74040 D1 -2.94192 -0.01261 0.00000 -0.06595 -0.06587 -3.00780 D2 0.43722 -0.00315 0.00000 -0.01809 -0.01807 0.41915 D3 -0.26001 -0.00803 0.00000 -0.04113 -0.04111 -0.30112 D4 3.11913 0.00143 0.00000 0.00673 0.00669 3.12582 D5 -1.55063 0.01875 0.00000 0.07914 0.07910 -1.47154 D6 2.96900 0.00955 0.00000 0.06333 0.06325 3.03225 D7 0.25430 0.00927 0.00000 0.05057 0.05059 0.30489 D8 1.35428 0.00935 0.00000 0.03135 0.03133 1.38561 D9 -0.40928 0.00015 0.00000 0.01553 0.01549 -0.39379 D10 -3.12397 -0.00013 0.00000 0.00278 0.00282 -3.12115 D11 -0.00033 0.00004 0.00000 0.00007 0.00007 -0.00026 D12 2.09215 0.00013 0.00000 0.00403 0.00345 2.09560 D13 -2.11983 -0.00130 0.00000 -0.00992 -0.00991 -2.12974 D14 2.12305 0.00105 0.00000 0.00817 0.00824 2.13129 D15 -2.06765 0.00114 0.00000 0.01213 0.01162 -2.05603 D16 0.00356 -0.00029 0.00000 -0.00182 -0.00174 0.00182 D17 -2.09675 0.00017 0.00000 -0.00217 -0.00166 -2.09841 D18 -0.00427 0.00026 0.00000 0.00179 0.00172 -0.00255 D19 2.06694 -0.00117 0.00000 -0.01216 -0.01164 2.05530 D20 1.54951 -0.01871 0.00000 -0.07928 -0.07923 1.47027 D21 -1.35486 -0.00930 0.00000 -0.03145 -0.03144 -1.38630 D22 -0.26368 -0.00893 0.00000 -0.04738 -0.04740 -0.31108 D23 3.11514 0.00049 0.00000 0.00044 0.00039 3.11553 D24 -2.96054 -0.00992 0.00000 -0.06663 -0.06654 -3.02708 D25 0.41828 -0.00051 0.00000 -0.01881 -0.01875 0.39953 D26 0.24940 0.00848 0.00000 0.04454 0.04452 0.29392 D27 2.95416 0.01218 0.00000 0.06260 0.06254 3.01670 D28 -3.13023 -0.00099 0.00000 -0.00334 -0.00330 -3.13353 D29 -0.42547 0.00271 0.00000 0.01473 0.01472 -0.41075 D30 1.54134 -0.01934 0.00000 -0.07598 -0.07601 1.46533 D31 -1.36271 -0.00987 0.00000 -0.02813 -0.02821 -1.39092 D32 0.00020 0.00002 0.00000 0.00001 0.00000 0.00020 D33 -2.09543 0.00014 0.00000 -0.00235 -0.00167 -2.09710 D34 2.12395 0.00153 0.00000 0.01112 0.01109 2.13504 D35 -2.11743 -0.00194 0.00000 -0.01343 -0.01332 -2.13075 D36 2.07013 -0.00182 0.00000 -0.01579 -0.01500 2.05514 D37 0.00632 -0.00043 0.00000 -0.00233 -0.00223 0.00409 D38 2.08871 0.00032 0.00000 0.00503 0.00427 2.09298 D39 -0.00691 0.00045 0.00000 0.00267 0.00259 -0.00432 D40 -2.07072 0.00183 0.00000 0.01614 0.01535 -2.05537 D41 -1.54032 0.01942 0.00000 0.07625 0.07627 -1.46405 D42 1.36324 0.00995 0.00000 0.02837 0.02844 1.39169 Item Value Threshold Converged? Maximum Force 0.019422 0.000450 NO RMS Force 0.007668 0.000300 NO Maximum Displacement 0.129495 0.001800 NO RMS Displacement 0.044794 0.001200 NO Predicted change in Energy=-1.273139D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792854 2.285935 -1.309250 2 6 0 -0.307938 1.035238 -1.618547 3 6 0 -0.708865 -0.085141 -0.909141 4 6 0 0.851911 0.237662 0.767584 5 6 0 1.371675 1.382474 0.185284 6 6 0 0.789516 2.612592 0.390247 7 1 0 -0.576191 3.131256 -1.935155 8 1 0 0.575122 0.962032 -2.230292 9 1 0 2.063718 1.269916 -0.631878 10 1 0 0.102502 2.740602 1.207065 11 1 0 1.254081 3.513150 0.034710 12 1 0 -1.682443 2.367249 -0.711202 13 1 0 -0.408683 -1.069953 -1.212957 14 1 0 -1.598715 -0.034370 -0.308828 15 1 0 0.179031 0.335843 1.599652 16 1 0 1.366256 -0.701500 0.691754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376608 0.000000 3 C 2.406064 1.385370 0.000000 4 C 3.348719 2.770379 2.313359 0.000000 5 C 2.781198 2.489072 2.771336 1.385576 0.000000 6 C 2.344971 2.779875 3.348331 2.405529 1.376266 7 H 1.073903 2.136702 3.378686 4.209176 3.368781 8 H 2.114803 1.076748 2.119112 3.096545 2.578038 9 H 3.106627 2.579407 3.098431 2.119557 1.076730 10 H 2.709286 3.325780 3.622357 2.649428 2.121167 11 H 2.739019 3.363511 4.206152 3.380483 2.139225 12 H 1.075009 2.118205 2.645988 3.625590 3.331832 13 H 3.379178 2.146271 1.073437 2.687284 3.337536 14 H 2.652182 2.127329 1.074610 2.690396 3.327883 15 H 3.634437 3.329129 2.694370 1.074590 2.125623 16 H 4.194108 3.340161 2.692376 1.073464 2.144641 6 7 8 9 10 6 C 0.000000 7 H 2.746209 0.000000 8 H 3.104439 2.473492 0.000000 9 H 2.114500 3.483137 2.205819 0.000000 10 H 1.074973 3.238330 3.898988 3.064474 0.000000 11 H 1.073886 2.715899 3.478423 2.476278 1.815869 12 H 2.717345 1.818121 3.062494 3.904377 2.646728 13 H 4.191310 4.266121 2.476248 3.453318 4.542922 14 H 3.633010 3.702929 3.067639 3.901146 3.590618 15 H 2.649328 4.569416 3.900958 3.066638 2.437795 16 H 3.377386 5.036246 3.454213 2.474861 3.702794 11 12 13 14 15 11 H 0.000000 12 H 3.239235 0.000000 13 H 5.032523 3.699808 0.000000 14 H 4.565234 2.436532 1.818257 0.000000 15 H 3.701359 3.596073 3.198818 2.634338 0.000000 16 H 4.267032 4.547534 2.629465 3.199575 1.819302 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.177444 -1.197146 -0.203430 2 6 0 -1.243933 0.001297 0.470635 3 6 0 -1.151881 1.208782 -0.202237 4 6 0 1.161460 1.199403 -0.202883 5 6 0 1.245118 -0.008741 0.470326 6 6 0 1.167510 -1.206118 -0.203747 7 1 0 -1.370589 -2.124946 0.301693 8 1 0 -1.101464 0.000492 1.537915 9 1 0 1.104337 -0.008584 1.537813 10 1 0 1.313530 -1.221442 -1.268646 11 1 0 1.345272 -2.138677 0.298215 12 1 0 -1.333156 -1.206698 -1.267059 13 1 0 -1.303060 2.140635 0.308706 14 1 0 -1.310265 1.229725 -1.264904 15 1 0 1.324038 1.216328 -1.264969 16 1 0 1.326377 2.128299 0.309250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4853655 3.6662339 2.3755931 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7093578948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.578620886 A.U. after 12 cycles Convg = 0.4787D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008324577 -0.006835374 -0.003527942 2 6 -0.035048227 -0.004026624 -0.009589973 3 6 0.015070871 0.007226670 0.001794494 4 6 -0.000876039 0.004368502 -0.015896157 5 6 0.006900867 0.004990231 0.035593446 6 6 0.004223348 -0.006409148 -0.007374441 7 1 0.004732960 0.000613092 0.003990832 8 1 -0.007488400 -0.001076373 -0.005774050 9 1 0.005177899 0.001566775 0.007842019 10 1 -0.000822535 -0.000365822 -0.001407381 11 1 -0.002911363 -0.001467331 -0.004804120 12 1 0.001640659 0.000807787 0.001292487 13 1 0.002707332 0.001172256 0.001455671 14 1 0.000891470 0.000006062 0.000486136 15 1 -0.000687437 -0.000634075 -0.001055679 16 1 -0.001835982 0.000063375 -0.003025342 ------------------------------------------------------------------- Cartesian Forces: Max 0.035593446 RMS 0.008851532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014874705 RMS 0.005730917 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.18186 0.00635 0.01726 0.01762 0.02029 Eigenvalues --- 0.02796 0.03780 0.04792 0.05617 0.05850 Eigenvalues --- 0.06161 0.06219 0.06804 0.07322 0.07473 Eigenvalues --- 0.07714 0.07733 0.07832 0.07892 0.08662 Eigenvalues --- 0.09356 0.09361 0.13563 0.15310 0.15365 Eigenvalues --- 0.15949 0.17906 0.33753 0.36027 0.36028 Eigenvalues --- 0.36028 0.36028 0.36056 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.37944 0.39233 0.40593 Eigenvalues --- 0.41229 0.531431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18147 0.00098 -0.00060 -0.20604 -0.00281 R6 R7 R8 R9 R10 1 0.60330 -0.00055 0.00118 -0.20663 0.00085 R11 R12 R13 R14 R15 1 -0.00102 0.18043 -0.00318 -0.00093 0.00055 R16 A1 A2 A3 A4 1 -0.52973 -0.02418 -0.02992 -0.00082 0.01226 A5 A6 A7 A8 A9 1 -0.00131 -0.01022 -0.10792 0.02250 0.02531 A10 A11 A12 A13 A14 1 0.00071 -0.01445 0.00194 -0.10826 -0.01483 A15 A16 A17 A18 A19 1 -0.00022 0.02597 0.02337 0.00246 0.01207 A20 A21 A22 A23 A24 1 -0.01024 -0.00094 -0.02691 -0.02137 -0.00209 A25 A26 A27 A28 A29 1 0.10073 0.00919 0.01821 0.10064 0.01555 A30 D1 D2 D3 D4 1 0.00583 0.13241 0.13123 -0.01108 -0.01225 D5 D6 D7 D8 D9 1 0.05403 0.11677 -0.02112 0.05659 0.11934 D10 D11 D12 D13 D14 1 -0.01856 -0.00011 0.00090 -0.00035 0.00016 D15 D16 D17 D18 D19 1 0.00117 -0.00007 -0.00115 -0.00014 -0.00139 D20 D21 D22 D23 D24 1 -0.05289 -0.05617 0.02236 0.01908 -0.11638 D25 D26 D27 D28 D29 1 -0.11966 0.00792 -0.13081 0.00974 -0.12899 D30 D31 D32 D33 D34 1 0.06311 0.06193 0.00022 0.00636 0.00301 D35 D36 D37 D38 D39 1 -0.00105 0.00509 0.00174 -0.00771 -0.00157 D40 D41 D42 1 -0.00492 -0.06435 -0.06254 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06528 0.18147 -0.00294 -0.18186 2 R2 0.00405 0.00098 0.00002 0.00635 3 R3 0.00336 -0.00060 0.00021 0.01726 4 R4 -0.06626 -0.20604 -0.02188 0.01762 5 R5 0.00000 -0.00281 0.00002 0.02029 6 R6 0.57174 0.60330 -0.01747 0.02796 7 R7 -0.00431 -0.00055 -0.00002 0.03780 8 R8 -0.00357 0.00118 -0.00013 0.04792 9 R9 -0.06668 -0.20663 -0.00074 0.05617 10 R10 -0.00357 0.00085 0.00042 0.05850 11 R11 -0.00430 -0.00102 -0.01392 0.06161 12 R12 0.06486 0.18043 0.00044 0.06219 13 R13 0.00000 -0.00318 -0.00077 0.06804 14 R14 0.00335 -0.00093 -0.00579 0.07322 15 R15 0.00405 0.00055 -0.00198 0.07473 16 R16 -0.57442 -0.52973 -0.00015 0.07714 17 A1 -0.03801 -0.02418 0.00089 0.07733 18 A2 -0.02482 -0.02992 0.00164 0.07832 19 A3 -0.01166 -0.00082 -0.00093 0.07892 20 A4 -0.00065 0.01226 -0.00079 0.08662 21 A5 -0.01274 -0.00131 -0.00528 0.09356 22 A6 0.01267 -0.01022 0.00315 0.09361 23 A7 -0.10651 -0.10792 -0.00009 0.13563 24 A8 0.02378 0.02250 0.00005 0.15310 25 A9 0.01216 0.02531 0.00166 0.15365 26 A10 -0.03405 0.00071 -0.01507 0.15949 27 A11 -0.00506 -0.01445 0.00024 0.17906 28 A12 0.02315 0.00194 0.01023 0.33753 29 A13 -0.10604 -0.10826 -0.00089 0.36027 30 A14 -0.01398 -0.01483 -0.00012 0.36028 31 A15 -0.04261 -0.00022 -0.00012 0.36028 32 A16 0.01915 0.02597 -0.00012 0.36028 33 A17 0.03047 0.02337 0.00001 0.36056 34 A18 0.01814 0.00246 -0.00004 0.36059 35 A19 -0.00089 0.01207 0.00003 0.36059 36 A20 0.01277 -0.01024 -0.00157 0.36063 37 A21 -0.01264 -0.00094 -0.00001 0.36367 38 A22 -0.01728 -0.02691 -0.00410 0.37944 39 A23 -0.03089 -0.02137 -0.00010 0.39233 40 A24 -0.01715 -0.00209 -0.00258 0.40593 41 A25 0.11052 0.10073 0.00003 0.41229 42 A26 0.04758 0.00919 -0.03822 0.53143 43 A27 0.01678 0.01821 0.000001000.00000 44 A28 0.11107 0.10064 0.000001000.00000 45 A29 0.00860 0.01555 0.000001000.00000 46 A30 0.03973 0.00583 0.000001000.00000 47 D1 0.17517 0.13241 0.000001000.00000 48 D2 0.17601 0.13123 0.000001000.00000 49 D3 -0.02191 -0.01108 0.000001000.00000 50 D4 -0.02107 -0.01225 0.000001000.00000 51 D5 0.06469 0.05403 0.000001000.00000 52 D6 0.16742 0.11677 0.000001000.00000 53 D7 -0.00112 -0.02112 0.000001000.00000 54 D8 0.05983 0.05659 0.000001000.00000 55 D9 0.16257 0.11934 0.000001000.00000 56 D10 -0.00598 -0.01856 0.000001000.00000 57 D11 -0.00012 -0.00011 0.000001000.00000 58 D12 -0.00548 0.00090 0.000001000.00000 59 D13 -0.00091 -0.00035 0.000001000.00000 60 D14 -0.00401 0.00016 0.000001000.00000 61 D15 -0.00937 0.00117 0.000001000.00000 62 D16 -0.00480 -0.00007 0.000001000.00000 63 D17 0.01051 -0.00115 0.000001000.00000 64 D18 0.00515 -0.00014 0.000001000.00000 65 D19 0.00972 -0.00139 0.000001000.00000 66 D20 -0.06500 -0.05289 0.000001000.00000 67 D21 -0.05995 -0.05617 0.000001000.00000 68 D22 0.00922 0.02236 0.000001000.00000 69 D23 0.01427 0.01908 0.000001000.00000 70 D24 -0.17579 -0.11638 0.000001000.00000 71 D25 -0.17074 -0.11966 0.000001000.00000 72 D26 0.01511 0.00792 0.000001000.00000 73 D27 -0.16808 -0.13081 0.000001000.00000 74 D28 0.01409 0.00974 0.000001000.00000 75 D29 -0.16911 -0.12899 0.000001000.00000 76 D30 0.05709 0.06311 0.000001000.00000 77 D31 0.05793 0.06193 0.000001000.00000 78 D32 0.00008 0.00022 0.000001000.00000 79 D33 -0.00459 0.00636 0.000001000.00000 80 D34 0.00133 0.00301 0.000001000.00000 81 D35 0.00399 -0.00105 0.000001000.00000 82 D36 -0.00067 0.00509 0.000001000.00000 83 D37 0.00525 0.00174 0.000001000.00000 84 D38 -0.00091 -0.00771 0.000001000.00000 85 D39 -0.00558 -0.00157 0.000001000.00000 86 D40 0.00035 -0.00492 0.000001000.00000 87 D41 -0.05672 -0.06435 0.000001000.00000 88 D42 -0.05775 -0.06254 0.000001000.00000 RFO step: Lambda0=4.764454590D-05 Lambda=-2.44555375D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.04445523 RMS(Int)= 0.00110915 Iteration 2 RMS(Cart)= 0.00165119 RMS(Int)= 0.00024223 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00024222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60141 -0.00911 0.00000 -0.00021 -0.00022 2.60119 R2 2.02938 -0.00089 0.00000 -0.00136 -0.00136 2.02802 R3 2.03147 -0.00058 0.00000 -0.00068 -0.00068 2.03079 R4 2.61797 -0.01006 0.00000 -0.00806 -0.00805 2.60992 R5 2.03476 -0.00279 0.00000 0.00087 0.00087 2.03563 R6 4.37162 0.00485 0.00000 -0.08001 -0.07995 4.29166 R7 2.02850 -0.00073 0.00000 -0.00092 -0.00092 2.02759 R8 2.03072 -0.00047 0.00000 -0.00029 -0.00029 2.03043 R9 2.61836 -0.00987 0.00000 -0.00833 -0.00833 2.61003 R10 2.03068 -0.00044 0.00000 -0.00029 -0.00029 2.03039 R11 2.02855 -0.00072 0.00000 -0.00095 -0.00095 2.02761 R12 2.60077 -0.00927 0.00000 0.00015 0.00014 2.60091 R13 2.03473 -0.00279 0.00000 0.00087 0.00087 2.03559 R14 2.03140 -0.00059 0.00000 -0.00065 -0.00065 2.03075 R15 2.02935 -0.00090 0.00000 -0.00135 -0.00135 2.02801 R16 4.43135 0.00879 0.00000 -0.10960 -0.10965 4.32170 A1 2.10963 -0.00063 0.00000 -0.00045 -0.00055 2.10908 A2 2.07740 0.00009 0.00000 0.00061 0.00129 2.07870 A3 2.01712 0.00141 0.00000 0.00335 0.00276 2.01989 A4 2.11502 0.00572 0.00000 -0.00650 -0.00677 2.10826 A5 2.06952 -0.00368 0.00000 -0.00311 -0.00336 2.06616 A6 2.06381 -0.00365 0.00000 -0.00066 -0.00094 2.06287 A7 1.63389 0.00819 0.00000 0.04127 0.04132 1.67520 A8 2.11308 -0.00128 0.00000 -0.00207 -0.00236 2.11072 A9 2.08001 -0.00027 0.00000 0.00011 0.00064 2.08065 A10 1.71579 0.00217 0.00000 0.00084 0.00069 1.71649 A11 1.71852 -0.01024 0.00000 -0.04402 -0.04404 1.67448 A12 2.01864 0.00131 0.00000 0.00192 0.00169 2.02033 A13 1.63462 0.00821 0.00000 0.04158 0.04161 1.67623 A14 1.72289 -0.01043 0.00000 -0.04637 -0.04642 1.67647 A15 1.72135 0.00192 0.00000 -0.00147 -0.00165 1.71970 A16 2.07695 -0.00013 0.00000 0.00135 0.00191 2.07885 A17 2.10998 -0.00110 0.00000 -0.00084 -0.00108 2.10891 A18 2.02046 0.00119 0.00000 0.00131 0.00098 2.02144 A19 2.11441 0.00573 0.00000 -0.00646 -0.00672 2.10769 A20 2.06426 -0.00364 0.00000 -0.00075 -0.00102 2.06323 A21 2.06955 -0.00370 0.00000 -0.00304 -0.00329 2.06626 A22 2.08281 -0.00019 0.00000 -0.00141 -0.00077 2.08204 A23 2.11443 -0.00089 0.00000 -0.00214 -0.00231 2.11212 A24 2.01327 0.00164 0.00000 0.00453 0.00409 2.01737 A25 1.62252 0.00746 0.00000 0.04740 0.04733 1.66985 A26 1.74834 0.00091 0.00000 -0.00912 -0.00929 1.73905 A27 1.71598 -0.01086 0.00000 -0.04872 -0.04880 1.66718 A28 1.62382 0.00740 0.00000 0.04694 0.04688 1.67070 A29 1.70724 -0.01055 0.00000 -0.04571 -0.04574 1.66151 A30 1.74040 0.00126 0.00000 -0.00609 -0.00618 1.73421 D1 -3.00780 -0.00921 0.00000 -0.05799 -0.05795 -3.06575 D2 0.41915 -0.00217 0.00000 -0.01675 -0.01677 0.40238 D3 -0.30112 -0.00661 0.00000 -0.04800 -0.04801 -0.34913 D4 3.12582 0.00043 0.00000 -0.00677 -0.00682 3.11900 D5 -1.47154 0.01450 0.00000 0.08017 0.08013 -1.39141 D6 3.03225 0.00703 0.00000 0.05360 0.05358 3.08583 D7 0.30489 0.00735 0.00000 0.05324 0.05327 0.35816 D8 1.38561 0.00747 0.00000 0.03868 0.03863 1.42424 D9 -0.39379 0.00000 0.00000 0.01211 0.01209 -0.38170 D10 -3.12115 0.00033 0.00000 0.01175 0.01178 -3.10937 D11 -0.00026 0.00003 0.00000 0.00013 0.00012 -0.00015 D12 2.09560 -0.00004 0.00000 0.00287 0.00231 2.09791 D13 -2.12974 -0.00096 0.00000 -0.00787 -0.00810 -2.13784 D14 2.13129 0.00082 0.00000 0.00690 0.00718 2.13847 D15 -2.05603 0.00075 0.00000 0.00964 0.00937 -2.04666 D16 0.00182 -0.00017 0.00000 -0.00109 -0.00104 0.00078 D17 -2.09841 0.00023 0.00000 -0.00158 -0.00107 -2.09948 D18 -0.00255 0.00015 0.00000 0.00116 0.00112 -0.00143 D19 2.05530 -0.00076 0.00000 -0.00957 -0.00929 2.04601 D20 1.47027 -0.01445 0.00000 -0.07998 -0.07994 1.39034 D21 -1.38630 -0.00743 0.00000 -0.03870 -0.03866 -1.42496 D22 -0.31108 -0.00711 0.00000 -0.05066 -0.05070 -0.36177 D23 3.11553 -0.00009 0.00000 -0.00938 -0.00942 3.10612 D24 -3.02708 -0.00726 0.00000 -0.05583 -0.05580 -3.08288 D25 0.39953 -0.00024 0.00000 -0.01455 -0.01452 0.38501 D26 0.29392 0.00693 0.00000 0.05097 0.05097 0.34489 D27 3.01670 0.00887 0.00000 0.05471 0.05470 3.07140 D28 -3.13353 -0.00009 0.00000 0.00994 0.00998 -3.12355 D29 -0.41075 0.00184 0.00000 0.01368 0.01371 -0.39704 D30 1.46533 -0.01484 0.00000 -0.07688 -0.07689 1.38844 D31 -1.39092 -0.00780 0.00000 -0.03565 -0.03570 -1.42662 D32 0.00020 0.00001 0.00000 -0.00002 -0.00002 0.00018 D33 -2.09710 0.00028 0.00000 -0.00103 -0.00042 -2.09752 D34 2.13504 0.00105 0.00000 0.00783 0.00800 2.14304 D35 -2.13075 -0.00132 0.00000 -0.00955 -0.00965 -2.14040 D36 2.05514 -0.00104 0.00000 -0.01056 -0.01005 2.04509 D37 0.00409 -0.00028 0.00000 -0.00170 -0.00163 0.00246 D38 2.09298 0.00001 0.00000 0.00301 0.00232 2.09530 D39 -0.00432 0.00029 0.00000 0.00199 0.00192 -0.00240 D40 -2.05537 0.00106 0.00000 0.01085 0.01035 -2.04502 D41 -1.46405 0.01487 0.00000 0.07682 0.07682 -1.38722 D42 1.39169 0.00785 0.00000 0.03578 0.03583 1.42752 Item Value Threshold Converged? Maximum Force 0.014875 0.000450 NO RMS Force 0.005731 0.000300 NO Maximum Displacement 0.130943 0.001800 NO RMS Displacement 0.044436 0.001200 NO Predicted change in Energy=-9.729669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771195 2.285183 -1.289978 2 6 0 -0.334419 1.028143 -1.641844 3 6 0 -0.691445 -0.078690 -0.896914 4 6 0 0.840797 0.239407 0.748903 5 6 0 1.393102 1.386575 0.213558 6 6 0 0.771816 2.605038 0.367409 7 1 0 -0.552215 3.136187 -1.906063 8 1 0 0.514761 0.946600 -2.299584 9 1 0 2.128701 1.281625 -0.566323 10 1 0 0.047803 2.730763 1.151516 11 1 0 1.228392 3.507714 0.009053 12 1 0 -1.630216 2.380242 -0.651292 13 1 0 -0.394670 -1.064989 -1.197522 14 1 0 -1.553661 -0.024924 -0.258044 15 1 0 0.130180 0.326115 1.550100 16 1 0 1.350393 -0.702006 0.676072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376493 0.000000 3 C 2.397656 1.381111 0.000000 4 C 3.307681 2.778292 2.271049 0.000000 5 C 2.784295 2.560336 2.779476 1.381170 0.000000 6 C 2.286946 2.783424 3.307876 2.397187 1.376342 7 H 1.073182 2.135673 3.372418 4.169012 3.367224 8 H 2.113005 1.077209 2.115098 3.146379 2.698323 9 H 3.152808 2.699622 3.148487 2.115357 1.077189 10 H 2.613463 3.293610 3.554656 2.645334 2.120480 11 H 2.679629 3.363943 4.167594 3.373342 2.137330 12 H 1.074650 2.118597 2.643476 3.556631 3.297847 13 H 3.372532 2.140620 1.072952 2.648848 3.346258 14 H 2.648346 2.123771 1.074459 2.610985 3.301235 15 H 3.566016 3.301091 2.612817 1.074436 2.122709 16 H 4.158099 3.347348 2.651775 1.072963 2.139606 6 7 8 9 10 6 C 0.000000 7 H 2.683999 0.000000 8 H 3.151086 2.467304 0.000000 9 H 2.112916 3.524431 2.391910 0.000000 10 H 1.074628 3.142161 3.912975 3.062859 0.000000 11 H 1.073175 2.641261 3.521133 2.469228 1.817323 12 H 2.618787 1.818788 3.061555 3.917095 2.487716 13 H 4.156777 4.263418 2.467407 3.503200 4.485699 14 H 3.565913 3.702902 3.064330 3.919426 3.485019 15 H 2.646497 4.506354 3.918287 3.063712 2.438849 16 H 3.371433 5.001906 3.502958 2.466597 3.702254 11 12 13 14 15 11 H 0.000000 12 H 3.143070 0.000000 13 H 4.999976 3.700615 0.000000 14 H 4.504519 2.438304 1.818685 0.000000 15 H 3.701819 3.487772 3.124110 2.495583 0.000000 16 H 4.263981 4.488449 2.585992 3.124827 1.819307 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.145780 -1.196170 -0.200071 2 6 0 -1.279632 0.000722 0.466461 3 6 0 -1.133430 1.201455 -0.200122 4 6 0 1.137615 1.196916 -0.200580 5 6 0 1.280699 -0.004219 0.466076 6 6 0 1.141162 -1.200268 -0.200493 7 1 0 -1.327076 -2.127966 0.300535 8 1 0 -1.194568 0.001118 1.540306 9 1 0 1.197337 -0.003680 1.540035 10 1 0 1.238274 -1.220283 -1.270536 11 1 0 1.314176 -2.134680 0.298151 12 1 0 -1.249432 -1.213246 -1.269575 13 1 0 -1.287228 2.135263 0.305423 14 1 0 -1.244806 1.225054 -1.268532 15 1 0 1.250769 1.218534 -1.268822 16 1 0 1.298757 2.129268 0.305389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5096289 3.7033362 2.3955185 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3654219489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.588378318 A.U. after 12 cycles Convg = 0.4590D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008818140 -0.002634299 -0.000850989 2 6 -0.025263413 -0.002497880 -0.004747806 3 6 0.012608876 0.003606453 0.001941227 4 6 -0.000939535 0.000975198 -0.012842602 5 6 0.002755499 0.003602331 0.025438067 6 6 0.001328917 -0.003441360 -0.008599748 7 1 0.002930457 0.000474241 0.002253517 8 1 -0.006553809 -0.000867602 -0.004605343 9 1 0.004076246 0.001356088 0.006819101 10 1 0.000327190 0.000199080 -0.000297640 11 1 -0.001591452 -0.000758400 -0.002958802 12 1 0.000487606 0.000634357 -0.000122880 13 1 0.001577117 0.000506241 0.000779453 14 1 0.000239260 -0.000416817 -0.000239580 15 1 0.000173291 -0.000615051 -0.000231423 16 1 -0.000974389 -0.000122578 -0.001734552 ------------------------------------------------------------------- Cartesian Forces: Max 0.025438067 RMS 0.006478789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010854190 RMS 0.004018076 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.18183 0.00624 0.01660 0.01688 0.02050 Eigenvalues --- 0.02871 0.03897 0.05007 0.05489 0.05861 Eigenvalues --- 0.06309 0.06393 0.06852 0.07177 0.07248 Eigenvalues --- 0.07778 0.07852 0.07868 0.07928 0.08913 Eigenvalues --- 0.09046 0.09551 0.14123 0.15126 0.15168 Eigenvalues --- 0.15895 0.18176 0.33647 0.36027 0.36028 Eigenvalues --- 0.36028 0.36028 0.36056 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.37958 0.39245 0.40582 Eigenvalues --- 0.41226 0.529041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18126 0.00101 -0.00061 -0.20552 -0.00286 R6 R7 R8 R9 R10 1 0.60570 -0.00052 0.00117 -0.20614 0.00083 R11 R12 R13 R14 R15 1 -0.00099 0.18018 -0.00324 -0.00095 0.00058 R16 A1 A2 A3 A4 1 -0.53240 -0.02477 -0.02851 -0.00016 0.01254 A5 A6 A7 A8 A9 1 -0.00145 -0.01026 -0.10598 0.02354 0.02403 A10 A11 A12 A13 A14 1 -0.00050 -0.01452 0.00186 -0.10626 -0.01488 A15 A16 A17 A18 A19 1 -0.00142 0.02453 0.02419 0.00213 0.01229 A20 A21 A22 A23 A24 1 -0.01025 -0.00105 -0.02572 -0.02221 -0.00185 A25 A26 A27 A28 A29 1 0.09817 0.01126 0.01830 0.09818 0.01565 A30 D1 D2 D3 D4 1 0.00789 0.13126 0.13037 -0.01169 -0.01257 D5 D6 D7 D8 D9 1 0.05313 0.11578 -0.02102 0.05560 0.11826 D10 D11 D12 D13 D14 1 -0.01854 -0.00018 0.00256 0.00115 -0.00148 D15 D16 D17 D18 D19 1 0.00126 -0.00015 -0.00284 -0.00009 -0.00151 D20 D21 D22 D23 D24 1 -0.05208 -0.05518 0.02231 0.01921 -0.11564 D25 D26 D27 D28 D29 1 -0.11874 0.00842 -0.12941 0.00986 -0.12798 D30 D31 D32 D33 D34 1 0.06107 0.06018 0.00028 0.00778 0.00460 D35 D36 D37 D38 D39 1 -0.00258 0.00491 0.00173 -0.00904 -0.00155 D40 D41 D42 1 -0.00473 -0.06221 -0.06078 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06543 0.18126 -0.00147 -0.18183 2 R2 0.00408 0.00101 0.00001 0.00624 3 R3 0.00339 -0.00061 -0.00023 0.01660 4 R4 -0.06598 -0.20552 -0.01775 0.01688 5 R5 0.00000 -0.00286 0.00005 0.02050 6 R6 0.57245 0.60570 0.01306 0.02871 7 R7 -0.00426 -0.00052 0.00000 0.03897 8 R8 -0.00354 0.00117 -0.00016 0.05007 9 R9 -0.06639 -0.20614 -0.00029 0.05489 10 R10 -0.00354 0.00083 0.00029 0.05861 11 R11 -0.00426 -0.00099 0.00013 0.06309 12 R12 0.06503 0.18018 -0.00929 0.06393 13 R13 0.00000 -0.00324 -0.00228 0.06852 14 R14 0.00339 -0.00095 -0.00510 0.07177 15 R15 0.00408 0.00058 -0.00310 0.07248 16 R16 -0.57560 -0.53240 -0.00031 0.07778 17 A1 -0.04000 -0.02477 0.00019 0.07852 18 A2 -0.02328 -0.02851 0.00072 0.07868 19 A3 -0.00964 -0.00016 -0.00147 0.07928 20 A4 -0.00032 0.01254 0.00040 0.08913 21 A5 -0.01246 -0.00145 0.00004 0.09046 22 A6 0.01219 -0.01026 0.00435 0.09551 23 A7 -0.10666 -0.10598 -0.00006 0.14123 24 A8 0.02597 0.02354 0.00005 0.15126 25 A9 0.01084 0.02403 0.00103 0.15168 26 A10 -0.03423 -0.00050 -0.00949 0.15895 27 A11 -0.00430 -0.01452 0.00016 0.18176 28 A12 0.02227 0.00186 0.00811 0.33647 29 A13 -0.10620 -0.10626 -0.00064 0.36027 30 A14 -0.01316 -0.01488 -0.00006 0.36028 31 A15 -0.04273 -0.00142 -0.00006 0.36028 32 A16 0.01761 0.02453 -0.00006 0.36028 33 A17 0.03251 0.02419 0.00003 0.36056 34 A18 0.01668 0.00213 0.00000 0.36059 35 A19 -0.00063 0.01229 0.00001 0.36059 36 A20 0.01232 -0.01025 -0.00066 0.36065 37 A21 -0.01234 -0.00105 0.00000 0.36367 38 A22 -0.01599 -0.02572 -0.00251 0.37958 39 A23 -0.03309 -0.02221 -0.00007 0.39245 40 A24 -0.01599 -0.00185 -0.00482 0.40582 41 A25 0.10958 0.09817 0.00009 0.41226 42 A26 0.04850 0.01126 -0.02443 0.52904 43 A27 0.01725 0.01830 0.000001000.00000 44 A28 0.11016 0.09818 0.000001000.00000 45 A29 0.00910 0.01565 0.000001000.00000 46 A30 0.04067 0.00789 0.000001000.00000 47 D1 0.17565 0.13126 0.000001000.00000 48 D2 0.17546 0.13037 0.000001000.00000 49 D3 -0.02155 -0.01169 0.000001000.00000 50 D4 -0.02174 -0.01257 0.000001000.00000 51 D5 0.06330 0.05313 0.000001000.00000 52 D6 0.16601 0.11578 0.000001000.00000 53 D7 -0.00208 -0.02102 0.000001000.00000 54 D8 0.05901 0.05560 0.000001000.00000 55 D9 0.16172 0.11826 0.000001000.00000 56 D10 -0.00637 -0.01854 0.000001000.00000 57 D11 -0.00013 -0.00018 0.000001000.00000 58 D12 -0.00413 0.00256 0.000001000.00000 59 D13 0.00170 0.00115 0.000001000.00000 60 D14 -0.00643 -0.00148 0.000001000.00000 61 D15 -0.01043 0.00126 0.000001000.00000 62 D16 -0.00460 -0.00015 0.000001000.00000 63 D17 0.00896 -0.00284 0.000001000.00000 64 D18 0.00496 -0.00009 0.000001000.00000 65 D19 0.01079 -0.00151 0.000001000.00000 66 D20 -0.06366 -0.05208 0.000001000.00000 67 D21 -0.05917 -0.05518 0.000001000.00000 68 D22 0.01015 0.02231 0.000001000.00000 69 D23 0.01463 0.01921 0.000001000.00000 70 D24 -0.17431 -0.11564 0.000001000.00000 71 D25 -0.16982 -0.11874 0.000001000.00000 72 D26 0.01467 0.00842 0.000001000.00000 73 D27 -0.16854 -0.12941 0.000001000.00000 74 D28 0.01468 0.00986 0.000001000.00000 75 D29 -0.16854 -0.12798 0.000001000.00000 76 D30 0.05764 0.06107 0.000001000.00000 77 D31 0.05745 0.06018 0.000001000.00000 78 D32 0.00008 0.00028 0.000001000.00000 79 D33 -0.00319 0.00778 0.000001000.00000 80 D34 0.00361 0.00460 0.000001000.00000 81 D35 0.00157 -0.00258 0.000001000.00000 82 D36 -0.00170 0.00491 0.000001000.00000 83 D37 0.00510 0.00173 0.000001000.00000 84 D38 -0.00216 -0.00904 0.000001000.00000 85 D39 -0.00543 -0.00155 0.000001000.00000 86 D40 0.00136 -0.00473 0.000001000.00000 87 D41 -0.05723 -0.06221 0.000001000.00000 88 D42 -0.05723 -0.06078 0.000001000.00000 RFO step: Lambda0=1.190162776D-05 Lambda=-1.67292110D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.04205975 RMS(Int)= 0.00101727 Iteration 2 RMS(Cart)= 0.00155670 RMS(Int)= 0.00021159 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00021159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60119 -0.00439 0.00000 0.00453 0.00452 2.60572 R2 2.02802 -0.00032 0.00000 -0.00026 -0.00026 2.02776 R3 2.03079 -0.00041 0.00000 -0.00069 -0.00069 2.03011 R4 2.60992 -0.00508 0.00000 -0.00150 -0.00149 2.60843 R5 2.03563 -0.00229 0.00000 0.00004 0.00004 2.03567 R6 4.29166 0.00295 0.00000 -0.08676 -0.08671 4.20495 R7 2.02759 -0.00025 0.00000 0.00003 0.00003 2.02761 R8 2.03043 -0.00036 0.00000 -0.00043 -0.00043 2.03000 R9 2.61003 -0.00490 0.00000 -0.00158 -0.00158 2.60845 R10 2.03039 -0.00034 0.00000 -0.00041 -0.00041 2.02998 R11 2.02761 -0.00024 0.00000 0.00002 0.00002 2.02762 R12 2.60091 -0.00451 0.00000 0.00477 0.00476 2.60567 R13 2.03559 -0.00229 0.00000 0.00005 0.00005 2.03564 R14 2.03075 -0.00041 0.00000 -0.00067 -0.00067 2.03008 R15 2.02801 -0.00033 0.00000 -0.00025 -0.00025 2.02776 R16 4.32170 0.00475 0.00000 -0.11209 -0.11214 4.20956 A1 2.10908 -0.00052 0.00000 -0.00086 -0.00108 2.10800 A2 2.07870 0.00012 0.00000 -0.00069 -0.00017 2.07853 A3 2.01989 0.00064 0.00000 -0.00120 -0.00147 2.01841 A4 2.10826 0.00498 0.00000 -0.00068 -0.00093 2.10732 A5 2.06616 -0.00310 0.00000 -0.00492 -0.00500 2.06116 A6 2.06287 -0.00310 0.00000 -0.00313 -0.00324 2.05963 A7 1.67520 0.00556 0.00000 0.03975 0.03939 1.71459 A8 2.11072 -0.00093 0.00000 -0.00176 -0.00217 2.10855 A9 2.08065 -0.00007 0.00000 -0.00096 -0.00051 2.08014 A10 1.71649 0.00210 0.00000 0.00720 0.00721 1.72370 A11 1.67448 -0.00709 0.00000 -0.03795 -0.03783 1.63665 A12 2.02033 0.00063 0.00000 -0.00171 -0.00179 2.01854 A13 1.67623 0.00553 0.00000 0.03969 0.03931 1.71554 A14 1.67647 -0.00717 0.00000 -0.03952 -0.03942 1.63705 A15 1.71970 0.00195 0.00000 0.00545 0.00544 1.72514 A16 2.07885 0.00001 0.00000 -0.00003 0.00045 2.07930 A17 2.10891 -0.00081 0.00000 -0.00078 -0.00114 2.10777 A18 2.02144 0.00054 0.00000 -0.00231 -0.00242 2.01901 A19 2.10769 0.00500 0.00000 -0.00049 -0.00074 2.10695 A20 2.06323 -0.00309 0.00000 -0.00321 -0.00332 2.05991 A21 2.06626 -0.00312 0.00000 -0.00497 -0.00506 2.06120 A22 2.08204 -0.00007 0.00000 -0.00232 -0.00186 2.08018 A23 2.11212 -0.00069 0.00000 -0.00220 -0.00250 2.10961 A24 2.01737 0.00081 0.00000 -0.00012 -0.00032 2.01705 A25 1.66985 0.00520 0.00000 0.04472 0.04428 1.71413 A26 1.73905 0.00120 0.00000 -0.00199 -0.00196 1.73710 A27 1.66718 -0.00728 0.00000 -0.03826 -0.03820 1.62899 A28 1.67070 0.00517 0.00000 0.04426 0.04382 1.71452 A29 1.66151 -0.00706 0.00000 -0.03553 -0.03543 1.62607 A30 1.73421 0.00143 0.00000 0.00056 0.00065 1.73486 D1 -3.06575 -0.00621 0.00000 -0.04858 -0.04867 -3.11441 D2 0.40238 -0.00140 0.00000 -0.01787 -0.01790 0.38449 D3 -0.34913 -0.00544 0.00000 -0.05621 -0.05624 -0.40536 D4 3.11900 -0.00063 0.00000 -0.02550 -0.02546 3.09354 D5 -1.39141 0.01069 0.00000 0.07749 0.07757 -1.31384 D6 3.08583 0.00485 0.00000 0.04385 0.04395 3.12978 D7 0.35816 0.00570 0.00000 0.05645 0.05648 0.41464 D8 1.42424 0.00589 0.00000 0.04651 0.04650 1.47075 D9 -0.38170 0.00005 0.00000 0.01287 0.01288 -0.36882 D10 -3.10937 0.00089 0.00000 0.02547 0.02541 -3.08396 D11 -0.00015 0.00003 0.00000 0.00016 0.00014 0.00000 D12 2.09791 -0.00026 0.00000 0.00016 -0.00032 2.09759 D13 -2.13784 -0.00093 0.00000 -0.00998 -0.01035 -2.14819 D14 2.13847 0.00086 0.00000 0.00948 0.00987 2.14834 D15 -2.04666 0.00057 0.00000 0.00949 0.00941 -2.03725 D16 0.00078 -0.00009 0.00000 -0.00065 -0.00062 0.00016 D17 -2.09948 0.00037 0.00000 0.00082 0.00126 -2.09822 D18 -0.00143 0.00008 0.00000 0.00083 0.00080 -0.00063 D19 2.04601 -0.00058 0.00000 -0.00931 -0.00923 2.03678 D20 1.39034 -0.01065 0.00000 -0.07719 -0.07728 1.31306 D21 -1.42496 -0.00586 0.00000 -0.04644 -0.04644 -1.47140 D22 -0.36177 -0.00555 0.00000 -0.05444 -0.05447 -0.41624 D23 3.10612 -0.00075 0.00000 -0.02369 -0.02363 3.08249 D24 -3.08288 -0.00499 0.00000 -0.04548 -0.04557 -3.12845 D25 0.38501 -0.00020 0.00000 -0.01473 -0.01473 0.37028 D26 0.34489 0.00566 0.00000 0.05862 0.05863 0.40352 D27 3.07140 0.00598 0.00000 0.04577 0.04588 3.11729 D28 -3.12355 0.00086 0.00000 0.02814 0.02808 -3.09547 D29 -0.39704 0.00118 0.00000 0.01529 0.01534 -0.38170 D30 1.38844 -0.01085 0.00000 -0.07477 -0.07492 1.31352 D31 -1.42662 -0.00604 0.00000 -0.04406 -0.04415 -1.47077 D32 0.00018 0.00000 0.00000 -0.00008 -0.00008 0.00011 D33 -2.09752 0.00041 0.00000 0.00105 0.00152 -2.09600 D34 2.14304 0.00095 0.00000 0.00930 0.00960 2.15265 D35 -2.14040 -0.00111 0.00000 -0.01060 -0.01086 -2.15125 D36 2.04509 -0.00069 0.00000 -0.00948 -0.00926 2.03582 D37 0.00246 -0.00016 0.00000 -0.00123 -0.00118 0.00129 D38 2.09530 -0.00025 0.00000 0.00026 -0.00025 2.09505 D39 -0.00240 0.00017 0.00000 0.00138 0.00134 -0.00106 D40 -2.04502 0.00070 0.00000 0.00963 0.00943 -2.03560 D41 -1.38722 0.01085 0.00000 0.07450 0.07466 -1.31257 D42 1.42752 0.00606 0.00000 0.04402 0.04411 1.47163 Item Value Threshold Converged? Maximum Force 0.010854 0.000450 NO RMS Force 0.004018 0.000300 NO Maximum Displacement 0.137196 0.001800 NO RMS Displacement 0.041951 0.001200 NO Predicted change in Energy=-6.869787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748744 2.289016 -1.271339 2 6 0 -0.362322 1.023031 -1.657713 3 6 0 -0.672366 -0.076520 -0.883018 4 6 0 0.828842 0.235962 0.729458 5 6 0 1.406602 1.391100 0.242461 6 6 0 0.754021 2.601586 0.343042 7 1 0 -0.529724 3.141343 -1.885337 8 1 0 0.446472 0.932747 -2.363498 9 1 0 2.187127 1.295133 -0.493723 10 1 0 0.002377 2.730224 1.099707 11 1 0 1.210320 3.504493 -0.014694 12 1 0 -1.582441 2.399420 -0.602871 13 1 0 -0.381620 -1.063290 -1.187991 14 1 0 -1.509219 -0.024950 -0.211460 15 1 0 0.087658 0.308110 1.503655 16 1 0 1.341142 -0.704420 0.662370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378886 0.000000 3 C 2.398413 1.380323 0.000000 4 C 3.272155 2.781535 2.225163 0.000000 5 C 2.782689 2.622066 2.782574 1.380332 0.000000 6 C 2.227605 2.782279 3.272622 2.398144 1.378860 7 H 1.073044 2.137073 3.373371 4.138127 3.367526 8 H 2.112064 1.077232 2.112400 3.193445 2.814775 9 H 3.195595 2.815777 3.195259 2.112569 1.077216 10 H 2.526006 3.263569 3.502041 2.653577 2.121313 11 H 2.625733 3.366062 4.137892 3.373808 2.138009 12 H 1.074286 2.120337 2.652734 3.502847 3.265834 13 H 3.373378 2.138632 1.072966 2.613405 3.356779 14 H 2.656333 2.122566 1.074231 2.533758 3.273110 15 H 3.510577 3.272284 2.534124 1.074217 2.122049 16 H 4.131285 3.356883 2.614708 1.072973 2.138181 6 7 8 9 10 6 C 0.000000 7 H 2.627739 0.000000 8 H 3.194521 2.461604 0.000000 9 H 2.112058 3.567403 2.580167 0.000000 10 H 1.074271 3.059843 3.927077 3.061313 0.000000 11 H 1.073045 2.580492 3.565701 2.462700 1.816730 12 H 2.528770 1.817520 3.060624 3.929505 2.349437 13 H 4.130988 4.264641 2.460023 3.555647 4.446545 14 H 3.511184 3.713042 3.061564 3.935132 3.405152 15 H 2.655391 4.460229 3.933674 3.061291 2.457048 16 H 3.372886 4.978036 3.554803 2.459767 3.712187 11 12 13 14 15 11 H 0.000000 12 H 3.060499 0.000000 13 H 4.977504 3.711428 0.000000 14 H 4.459997 2.456854 1.817482 0.000000 15 H 3.712495 3.405916 3.057110 2.366973 0.000000 16 H 4.265030 4.447696 2.553534 3.057747 1.817746 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.113962 -1.198940 -0.195473 2 6 0 -1.310657 -0.000290 0.457118 3 6 0 -1.112611 1.199473 -0.196056 4 6 0 1.112552 1.198899 -0.196284 5 6 0 1.311408 -0.000808 0.456768 6 6 0 1.113644 -1.199244 -0.195838 7 1 0 -1.291633 -2.131798 0.304159 8 1 0 -1.289023 0.000490 1.534133 9 1 0 1.291144 -0.000220 1.533793 10 1 0 1.172816 -1.227839 -1.268097 11 1 0 1.288858 -2.133141 0.302722 12 1 0 -1.176621 -1.226375 -1.267579 13 1 0 -1.275740 2.132812 0.307455 14 1 0 -1.183406 1.230470 -1.267504 15 1 0 1.183567 1.229186 -1.267723 16 1 0 1.277794 2.131872 0.307230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5171748 3.7497314 2.4092153 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8812973229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.595201521 A.U. after 12 cycles Convg = 0.4079D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008393212 -0.001705535 0.000619796 2 6 -0.018006649 -0.001534295 -0.001454811 3 6 0.009655973 0.002830932 0.000770977 4 6 -0.000208007 0.000824566 -0.009859467 5 6 0.000028454 0.002407218 0.017971958 6 6 0.000072767 -0.003106525 -0.008181478 7 1 0.001524541 0.000071636 0.000882208 8 1 -0.005473209 -0.000671967 -0.003536328 9 1 0.003088627 0.001112149 0.005664061 10 1 0.001217608 0.000557823 0.000826660 11 1 -0.000511485 -0.000500440 -0.001486860 12 1 -0.000685965 0.000359493 -0.001236798 13 1 0.000803873 0.000319789 0.000168001 14 1 -0.000495150 -0.000609992 -0.000874613 15 1 0.000863640 -0.000410131 0.000616983 16 1 -0.000268230 0.000055279 -0.000890288 ------------------------------------------------------------------- Cartesian Forces: Max 0.018006649 RMS 0.004804807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007507481 RMS 0.002798266 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.18187 0.00617 0.01591 0.01748 0.02066 Eigenvalues --- 0.02877 0.03988 0.05175 0.05339 0.05914 Eigenvalues --- 0.06355 0.06603 0.06858 0.06986 0.07109 Eigenvalues --- 0.07877 0.07943 0.07993 0.08047 0.08791 Eigenvalues --- 0.09190 0.09729 0.14676 0.14992 0.15017 Eigenvalues --- 0.15838 0.18484 0.33558 0.36027 0.36028 Eigenvalues --- 0.36028 0.36028 0.36056 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.37959 0.39244 0.40540 Eigenvalues --- 0.41254 0.527631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18089 0.00101 -0.00062 -0.20504 -0.00286 R6 R7 R8 R9 R10 1 0.60566 -0.00051 0.00117 -0.20567 0.00083 R11 R12 R13 R14 R15 1 -0.00098 0.17980 -0.00324 -0.00095 0.00058 R16 A1 A2 A3 A4 1 -0.53857 -0.02613 -0.02802 -0.00013 0.01238 A5 A6 A7 A8 A9 1 -0.00132 -0.01042 -0.10318 0.02503 0.02338 A10 A11 A12 A13 A14 1 -0.00174 -0.01520 0.00209 -0.10339 -0.01561 A15 A16 A17 A18 A19 1 -0.00274 0.02379 0.02557 0.00216 0.01209 A20 A21 A22 A23 A24 1 -0.01040 -0.00090 -0.02544 -0.02376 -0.00211 A25 A26 A27 A28 A29 1 0.09697 0.01331 0.01732 0.09705 0.01474 A30 D1 D2 D3 D4 1 0.00995 0.12849 0.12870 -0.01383 -0.01362 D5 D6 D7 D8 D9 1 0.05353 0.11570 -0.01945 0.05513 0.11730 D10 D11 D12 D13 D14 1 -0.01786 -0.00023 0.00418 0.00273 -0.00319 D15 D16 D17 D18 D19 1 0.00122 -0.00023 -0.00444 -0.00003 -0.00149 D20 D21 D22 D23 D24 1 -0.05253 -0.05470 0.02087 0.01869 -0.11580 D25 D26 D27 D28 D29 1 -0.11798 0.01054 -0.12654 0.01083 -0.12625 D30 D31 D32 D33 D34 1 0.05661 0.05682 0.00034 0.00903 0.00661 D35 D36 D37 D38 D39 1 -0.00457 0.00412 0.00171 -0.01019 -0.00151 D40 D41 D42 1 -0.00392 -0.05772 -0.05743 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06543 0.18089 -0.00003 -0.18187 2 R2 0.00412 0.00101 0.00001 0.00617 3 R3 0.00342 -0.00062 -0.00003 0.01591 4 R4 -0.06560 -0.20504 -0.01298 0.01748 5 R5 0.00000 -0.00286 0.00005 0.02066 6 R6 0.57396 0.60566 0.00898 0.02877 7 R7 -0.00423 -0.00051 0.00001 0.03988 8 R8 -0.00351 0.00117 -0.00014 0.05175 9 R9 -0.06597 -0.20567 -0.00018 0.05339 10 R10 -0.00351 0.00083 0.00014 0.05914 11 R11 -0.00423 -0.00098 -0.00002 0.06355 12 R12 0.06506 0.17980 -0.00270 0.06603 13 R13 0.00000 -0.00324 -0.00208 0.06858 14 R14 0.00342 -0.00095 -0.00128 0.06986 15 R15 0.00412 0.00058 0.00615 0.07109 16 R16 -0.57664 -0.53857 -0.00017 0.07877 17 A1 -0.04287 -0.02613 -0.00022 0.07943 18 A2 -0.02289 -0.02802 -0.00059 0.07993 19 A3 -0.00861 -0.00013 -0.00212 0.08047 20 A4 -0.00002 0.01238 -0.00002 0.08791 21 A5 -0.01193 -0.00132 0.00018 0.09190 22 A6 0.01156 -0.01042 0.00284 0.09729 23 A7 -0.10699 -0.10318 -0.00005 0.14676 24 A8 0.02887 0.02503 0.00003 0.14992 25 A9 0.01012 0.02338 0.00064 0.15017 26 A10 -0.03462 -0.00174 -0.00632 0.15838 27 A11 -0.00318 -0.01520 0.00012 0.18484 28 A12 0.02185 0.00209 0.00550 0.33558 29 A13 -0.10652 -0.10339 -0.00031 0.36027 30 A14 -0.01203 -0.01561 -0.00004 0.36028 31 A15 -0.04312 -0.00274 -0.00003 0.36028 32 A16 0.01677 0.02379 -0.00004 0.36028 33 A17 0.03537 0.02557 0.00005 0.36056 34 A18 0.01591 0.00216 0.00000 0.36059 35 A19 -0.00039 0.01209 0.00000 0.36059 36 A20 0.01171 -0.01040 -0.00034 0.36065 37 A21 -0.01177 -0.00090 0.00000 0.36367 38 A22 -0.01575 -0.02544 -0.00159 0.37959 39 A23 -0.03604 -0.02376 -0.00004 0.39244 40 A24 -0.01558 -0.00211 -0.00336 0.40540 41 A25 0.10864 0.09697 0.00005 0.41254 42 A26 0.04972 0.01331 -0.01706 0.52763 43 A27 0.01765 0.01732 0.000001000.00000 44 A28 0.10924 0.09705 0.000001000.00000 45 A29 0.00947 0.01474 0.000001000.00000 46 A30 0.04185 0.00995 0.000001000.00000 47 D1 0.17575 0.12849 0.000001000.00000 48 D2 0.17466 0.12870 0.000001000.00000 49 D3 -0.02123 -0.01383 0.000001000.00000 50 D4 -0.02232 -0.01362 0.000001000.00000 51 D5 0.06111 0.05353 0.000001000.00000 52 D6 0.16424 0.11570 0.000001000.00000 53 D7 -0.00320 -0.01945 0.000001000.00000 54 D8 0.05753 0.05513 0.000001000.00000 55 D9 0.16066 0.11730 0.000001000.00000 56 D10 -0.00678 -0.01786 0.000001000.00000 57 D11 -0.00013 -0.00023 0.000001000.00000 58 D12 -0.00267 0.00418 0.000001000.00000 59 D13 0.00454 0.00273 0.000001000.00000 60 D14 -0.00911 -0.00319 0.000001000.00000 61 D15 -0.01164 0.00122 0.000001000.00000 62 D16 -0.00444 -0.00023 0.000001000.00000 63 D17 0.00736 -0.00444 0.000001000.00000 64 D18 0.00482 -0.00003 0.000001000.00000 65 D19 0.01203 -0.00149 0.000001000.00000 66 D20 -0.06148 -0.05253 0.000001000.00000 67 D21 -0.05773 -0.05470 0.000001000.00000 68 D22 0.01123 0.02087 0.000001000.00000 69 D23 0.01498 0.01869 0.000001000.00000 70 D24 -0.17242 -0.11580 0.000001000.00000 71 D25 -0.16866 -0.11798 0.000001000.00000 72 D26 0.01429 0.01054 0.000001000.00000 73 D27 -0.16866 -0.12654 0.000001000.00000 74 D28 0.01521 0.01083 0.000001000.00000 75 D29 -0.16774 -0.12625 0.000001000.00000 76 D30 0.05757 0.05661 0.000001000.00000 77 D31 0.05649 0.05682 0.000001000.00000 78 D32 0.00008 0.00034 0.000001000.00000 79 D33 -0.00187 0.00903 0.000001000.00000 80 D34 0.00601 0.00661 0.000001000.00000 81 D35 -0.00094 -0.00457 0.000001000.00000 82 D36 -0.00289 0.00412 0.000001000.00000 83 D37 0.00499 0.00171 0.000001000.00000 84 D38 -0.00339 -0.01019 0.000001000.00000 85 D39 -0.00535 -0.00151 0.000001000.00000 86 D40 0.00253 -0.00392 0.000001000.00000 87 D41 -0.05715 -0.05772 0.000001000.00000 88 D42 -0.05623 -0.05743 0.000001000.00000 RFO step: Lambda0=3.826249415D-09 Lambda=-9.90854317D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.03722231 RMS(Int)= 0.00094227 Iteration 2 RMS(Cart)= 0.00144222 RMS(Int)= 0.00019064 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00019064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60572 -0.00316 0.00000 0.00235 0.00235 2.60806 R2 2.02776 -0.00014 0.00000 -0.00002 -0.00002 2.02774 R3 2.03011 -0.00020 0.00000 -0.00037 -0.00037 2.02973 R4 2.60843 -0.00379 0.00000 -0.00133 -0.00132 2.60711 R5 2.03567 -0.00174 0.00000 0.00032 0.00032 2.03600 R6 4.20495 0.00302 0.00000 -0.08314 -0.08312 4.12183 R7 2.02761 -0.00012 0.00000 0.00011 0.00011 2.02772 R8 2.03000 -0.00019 0.00000 -0.00025 -0.00025 2.02976 R9 2.60845 -0.00369 0.00000 -0.00147 -0.00147 2.60698 R10 2.02998 -0.00018 0.00000 -0.00023 -0.00023 2.02975 R11 2.02762 -0.00012 0.00000 0.00010 0.00010 2.02772 R12 2.60567 -0.00325 0.00000 0.00253 0.00252 2.60819 R13 2.03564 -0.00173 0.00000 0.00034 0.00034 2.03598 R14 2.03008 -0.00020 0.00000 -0.00035 -0.00035 2.02973 R15 2.02776 -0.00014 0.00000 -0.00001 -0.00001 2.02775 R16 4.20956 0.00338 0.00000 -0.09902 -0.09905 4.11052 A1 2.10800 -0.00062 0.00000 -0.00432 -0.00473 2.10327 A2 2.07853 -0.00001 0.00000 -0.00268 -0.00252 2.07601 A3 2.01841 0.00027 0.00000 -0.00413 -0.00423 2.01418 A4 2.10732 0.00327 0.00000 -0.00426 -0.00449 2.10283 A5 2.06116 -0.00206 0.00000 -0.00240 -0.00243 2.05872 A6 2.05963 -0.00206 0.00000 -0.00094 -0.00098 2.05865 A7 1.71459 0.00356 0.00000 0.03857 0.03822 1.75281 A8 2.10855 -0.00081 0.00000 -0.00448 -0.00505 2.10350 A9 2.08014 -0.00004 0.00000 -0.00250 -0.00228 2.07786 A10 1.72370 0.00188 0.00000 0.01209 0.01215 1.73585 A11 1.63665 -0.00433 0.00000 -0.02614 -0.02599 1.61066 A12 2.01854 0.00031 0.00000 -0.00396 -0.00398 2.01456 A13 1.71554 0.00351 0.00000 0.03831 0.03794 1.75348 A14 1.63705 -0.00434 0.00000 -0.02700 -0.02686 1.61019 A15 1.72514 0.00182 0.00000 0.01090 0.01095 1.73609 A16 2.07930 -0.00001 0.00000 -0.00188 -0.00163 2.07767 A17 2.10777 -0.00075 0.00000 -0.00387 -0.00439 2.10337 A18 2.01901 0.00026 0.00000 -0.00433 -0.00435 2.01466 A19 2.10695 0.00328 0.00000 -0.00407 -0.00429 2.10267 A20 2.05991 -0.00207 0.00000 -0.00106 -0.00111 2.05880 A21 2.06120 -0.00207 0.00000 -0.00241 -0.00244 2.05876 A22 2.08018 -0.00012 0.00000 -0.00385 -0.00374 2.07644 A23 2.10961 -0.00071 0.00000 -0.00538 -0.00586 2.10375 A24 2.01705 0.00038 0.00000 -0.00328 -0.00338 2.01367 A25 1.71413 0.00344 0.00000 0.04153 0.04114 1.75527 A26 1.73710 0.00138 0.00000 0.00462 0.00472 1.74181 A27 1.62899 -0.00417 0.00000 -0.02158 -0.02145 1.60754 A28 1.71452 0.00344 0.00000 0.04116 0.04077 1.75529 A29 1.62607 -0.00404 0.00000 -0.01937 -0.01922 1.60685 A30 1.73486 0.00149 0.00000 0.00650 0.00663 1.74150 D1 -3.11441 -0.00376 0.00000 -0.04048 -0.04062 3.12815 D2 0.38449 -0.00062 0.00000 -0.01654 -0.01662 0.36786 D3 -0.40536 -0.00465 0.00000 -0.07065 -0.07063 -0.47599 D4 3.09354 -0.00151 0.00000 -0.04671 -0.04663 3.04690 D5 -1.31384 0.00746 0.00000 0.07374 0.07380 -1.24004 D6 3.12978 0.00311 0.00000 0.03517 0.03531 -3.11809 D7 0.41464 0.00449 0.00000 0.06529 0.06528 0.47991 D8 1.47075 0.00433 0.00000 0.04954 0.04952 1.52027 D9 -0.36882 -0.00003 0.00000 0.01096 0.01103 -0.35778 D10 -3.08396 0.00135 0.00000 0.04108 0.04100 -3.04296 D11 0.00000 0.00001 0.00000 0.00010 0.00008 0.00008 D12 2.09759 -0.00033 0.00000 -0.00123 -0.00158 2.09601 D13 -2.14819 -0.00069 0.00000 -0.00960 -0.01005 -2.15824 D14 2.14834 0.00066 0.00000 0.00944 0.00990 2.15824 D15 -2.03725 0.00032 0.00000 0.00812 0.00823 -2.02902 D16 0.00016 -0.00004 0.00000 -0.00025 -0.00024 -0.00008 D17 -2.09822 0.00037 0.00000 0.00185 0.00217 -2.09605 D18 -0.00063 0.00003 0.00000 0.00052 0.00051 -0.00012 D19 2.03678 -0.00032 0.00000 -0.00785 -0.00796 2.02882 D20 1.31306 -0.00743 0.00000 -0.07338 -0.07345 1.23961 D21 -1.47140 -0.00431 0.00000 -0.04939 -0.04938 -1.52078 D22 -0.41624 -0.00442 0.00000 -0.06389 -0.06389 -0.48013 D23 3.08249 -0.00129 0.00000 -0.03990 -0.03982 3.04267 D24 -3.12845 -0.00317 0.00000 -0.03624 -0.03638 3.11836 D25 0.37028 -0.00005 0.00000 -0.01225 -0.01231 0.35797 D26 0.40352 0.00475 0.00000 0.07235 0.07231 0.47583 D27 3.11729 0.00363 0.00000 0.03828 0.03845 -3.12745 D28 -3.09547 0.00163 0.00000 0.04861 0.04851 -3.04696 D29 -0.38170 0.00051 0.00000 0.01454 0.01464 -0.36706 D30 1.31352 -0.00751 0.00000 -0.07218 -0.07229 1.24123 D31 -1.47077 -0.00437 0.00000 -0.04825 -0.04829 -1.51906 D32 0.00011 -0.00001 0.00000 -0.00005 -0.00004 0.00006 D33 -2.09600 0.00041 0.00000 0.00166 0.00192 -2.09408 D34 2.15265 0.00067 0.00000 0.00820 0.00855 2.16120 D35 -2.15125 -0.00075 0.00000 -0.00908 -0.00940 -2.16065 D36 2.03582 -0.00034 0.00000 -0.00737 -0.00744 2.02839 D37 0.00129 -0.00008 0.00000 -0.00083 -0.00081 0.00048 D38 2.09505 -0.00034 0.00000 -0.00085 -0.00113 2.09392 D39 -0.00106 0.00008 0.00000 0.00086 0.00084 -0.00022 D40 -2.03560 0.00034 0.00000 0.00740 0.00747 -2.02813 D41 -1.31257 0.00749 0.00000 0.07174 0.07185 -1.24072 D42 1.47163 0.00437 0.00000 0.04800 0.04804 1.51967 Item Value Threshold Converged? Maximum Force 0.007507 0.000450 NO RMS Force 0.002798 0.000300 NO Maximum Displacement 0.145380 0.001800 NO RMS Displacement 0.037115 0.001200 NO Predicted change in Energy=-4.425601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728269 2.290694 -1.255102 2 6 0 -0.390857 1.018929 -1.671660 3 6 0 -0.653871 -0.072842 -0.870272 4 6 0 0.817540 0.233979 0.710346 5 6 0 1.417943 1.395996 0.271711 6 6 0 0.738920 2.596579 0.321364 7 1 0 -0.512760 3.141311 -1.872685 8 1 0 0.373279 0.920214 -2.424752 9 1 0 2.242168 1.309951 -0.416791 10 1 0 -0.027376 2.730635 1.061958 11 1 0 1.200235 3.498834 -0.031533 12 1 0 -1.547275 2.413518 -0.571137 13 1 0 -0.372392 -1.059604 -1.184045 14 1 0 -1.472479 -0.025495 -0.176490 15 1 0 0.056333 0.293426 1.465801 16 1 0 1.336984 -0.703141 0.652335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380128 0.000000 3 C 2.395815 1.379624 0.000000 4 C 3.237683 2.783940 2.181179 0.000000 5 C 2.781703 2.681535 2.784605 1.379554 0.000000 6 C 2.175191 2.781640 3.238158 2.395697 1.380194 7 H 1.073034 2.135363 3.369795 4.110271 3.372265 8 H 2.111802 1.077403 2.111304 3.239927 2.930632 9 H 3.238536 2.931247 3.241111 2.111330 1.077397 10 H 2.460400 3.245724 3.462007 2.659099 2.120071 11 H 2.583767 3.372168 4.110724 3.369884 2.135716 12 H 1.074087 2.119748 2.658879 3.461928 3.246269 13 H 3.369895 2.135043 1.073026 2.584186 3.369644 14 H 2.661200 2.120439 1.074102 2.469412 3.252086 15 H 3.465255 3.251152 2.468962 1.074096 2.120258 16 H 4.106901 3.369260 2.584398 1.073025 2.134902 6 7 8 9 10 6 C 0.000000 7 H 2.584045 0.000000 8 H 3.238062 2.454203 0.000000 9 H 2.111880 3.614296 2.770658 0.000000 10 H 1.074086 3.002730 3.949088 3.058737 0.000000 11 H 1.073039 2.540082 3.613950 2.454640 1.814630 12 H 2.461049 1.814919 3.058492 3.949881 2.253366 13 H 4.107182 4.259297 2.452561 3.611010 4.419217 14 H 3.466038 3.718440 3.058737 3.954714 3.349378 15 H 2.660859 4.424907 3.953444 3.058651 2.471858 16 H 3.369773 4.957529 3.610052 2.452535 3.717538 11 12 13 14 15 11 H 0.000000 12 H 3.002981 0.000000 13 H 4.957902 3.717336 0.000000 14 H 4.425529 2.471867 1.815142 0.000000 15 H 3.718220 3.348950 3.006024 2.266296 0.000000 16 H 4.259457 4.419208 2.534033 3.006533 1.815197 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.086406 1.198997 -0.190625 2 6 0 1.340589 0.001234 0.446169 3 6 0 1.091902 -1.196812 -0.191173 4 6 0 -1.089276 -1.198709 -0.191181 5 6 0 -1.340945 -0.001257 0.445952 6 6 0 -1.088785 1.196987 -0.190884 7 1 0 1.268097 2.130966 0.309200 8 1 0 1.384727 0.000940 1.522667 9 1 0 -1.385930 -0.001496 1.522410 10 1 0 -1.127412 1.234232 -1.263629 11 1 0 -1.271984 2.128913 0.308480 12 1 0 1.125954 1.236073 -1.263343 13 1 0 1.269012 -2.128331 0.311110 14 1 0 1.134751 -1.235778 -1.263712 15 1 0 -1.131544 -1.237623 -1.263739 16 1 0 -1.265020 -2.130537 0.311008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5393457 3.7829130 2.4192652 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3881271299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.599602778 A.U. after 14 cycles Convg = 0.1654D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006303845 0.000239951 0.000549443 2 6 -0.010677824 -0.001019268 0.000762306 3 6 0.006046518 0.000804257 -0.000627142 4 6 0.000998418 -0.000306783 -0.005951186 5 6 -0.001535923 0.001035764 0.010582488 6 6 -0.000088348 -0.001064328 -0.006305099 7 1 0.000484153 0.000087825 0.000044756 8 1 -0.004385136 -0.000483681 -0.002215484 9 1 0.001855816 0.000819031 0.004491542 10 1 0.001512767 0.000753785 0.001304100 11 1 0.000046194 -0.000051329 -0.000490116 12 1 -0.001258352 0.000238455 -0.001681879 13 1 0.000292515 -0.000028099 -0.000062465 14 1 -0.000881372 -0.000678795 -0.001190381 15 1 0.001215770 -0.000262476 0.001069959 16 1 0.000070960 -0.000084309 -0.000280844 ------------------------------------------------------------------- Cartesian Forces: Max 0.010677824 RMS 0.003061391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004478786 RMS 0.001780008 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.18192 0.00610 0.01520 0.01677 0.02078 Eigenvalues --- 0.02925 0.04085 0.05165 0.05266 0.06070 Eigenvalues --- 0.06402 0.06474 0.06757 0.06801 0.07220 Eigenvalues --- 0.07934 0.08047 0.08117 0.08213 0.08643 Eigenvalues --- 0.09494 0.09926 0.14877 0.14886 0.15227 Eigenvalues --- 0.15887 0.18762 0.33459 0.36027 0.36028 Eigenvalues --- 0.36028 0.36028 0.36056 0.36059 0.36059 Eigenvalues --- 0.36066 0.36367 0.37949 0.39265 0.40532 Eigenvalues --- 0.41292 0.526011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18061 0.00103 -0.00063 -0.20440 -0.00284 R6 R7 R8 R9 R10 1 0.60364 -0.00049 0.00116 -0.20503 0.00083 R11 R12 R13 R14 R15 1 -0.00096 0.17953 -0.00322 -0.00096 0.00060 R16 A1 A2 A3 A4 1 -0.54643 -0.02844 -0.02890 -0.00116 0.01209 A5 A6 A7 A8 A9 1 -0.00115 -0.01063 -0.10001 0.02699 0.02362 A10 A11 A12 A13 A14 1 -0.00255 -0.01616 0.00272 -0.10019 -0.01666 A15 A16 A17 A18 A19 1 -0.00370 0.02403 0.02750 0.00264 0.01180 A20 A21 A22 A23 A24 1 -0.01060 -0.00072 -0.02644 -0.02617 -0.00331 A25 A26 A27 A28 A29 1 0.09677 0.01553 0.01651 0.09688 0.01399 A30 D1 D2 D3 D4 1 0.01216 0.12492 0.12642 -0.01727 -0.01578 D5 D6 D7 D8 D9 1 0.05536 0.11592 -0.01621 0.05588 0.11644 D10 D11 D12 D13 D14 1 -0.01569 -0.00027 0.00521 0.00402 -0.00459 D15 D16 D17 D18 D19 1 0.00089 -0.00030 -0.00546 0.00002 -0.00117 D20 D21 D22 D23 D24 1 -0.05435 -0.05544 0.01777 0.01668 -0.11624 D25 D26 D27 D28 D29 1 -0.11732 0.01396 -0.12294 0.01294 -0.12396 D30 D31 D32 D33 D34 1 0.05107 0.05257 0.00039 0.00980 0.00873 D35 D36 D37 D38 D39 1 -0.00666 0.00276 0.00168 -0.01090 -0.00149 D40 D41 D42 1 -0.00256 -0.05220 -0.05321 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06525 0.18061 0.00107 -0.18192 2 R2 0.00414 0.00103 0.00000 0.00610 3 R3 0.00343 -0.00063 -0.00002 0.01520 4 R4 -0.06526 -0.20440 -0.00836 0.01677 5 R5 0.00000 -0.00284 -0.00003 0.02078 6 R6 0.57538 0.60364 0.00518 0.02925 7 R7 -0.00420 -0.00049 -0.00001 0.04085 8 R8 -0.00349 0.00116 -0.00013 0.05165 9 R9 -0.06558 -0.20503 -0.00009 0.05266 10 R10 -0.00349 0.00083 0.00004 0.06070 11 R11 -0.00420 -0.00096 -0.00001 0.06402 12 R12 0.06493 0.17953 0.00011 0.06474 13 R13 0.00000 -0.00322 -0.00006 0.06757 14 R14 0.00343 -0.00096 0.00008 0.06801 15 R15 0.00414 0.00060 0.00289 0.07220 16 R16 -0.57746 -0.54643 -0.00003 0.07934 17 A1 -0.04671 -0.02844 -0.00008 0.08047 18 A2 -0.02420 -0.02890 -0.00029 0.08117 19 A3 -0.00900 -0.00116 0.00151 0.08213 20 A4 0.00011 0.01209 0.00001 0.08643 21 A5 -0.01130 -0.00115 0.00005 0.09494 22 A6 0.01094 -0.01063 0.00185 0.09926 23 A7 -0.10731 -0.10001 0.00001 0.14877 24 A8 0.03249 0.02699 0.00034 0.14886 25 A9 0.01054 0.02362 -0.00005 0.15227 26 A10 -0.03511 -0.00255 -0.00277 0.15887 27 A11 -0.00242 -0.01616 0.00007 0.18762 28 A12 0.02221 0.00272 0.00480 0.33459 29 A13 -0.10684 -0.10019 -0.00017 0.36027 30 A14 -0.01133 -0.01666 -0.00006 0.36028 31 A15 -0.04370 -0.00370 -0.00002 0.36028 32 A16 0.01724 0.02403 -0.00006 0.36028 33 A17 0.03908 0.02750 0.00006 0.36056 34 A18 0.01616 0.00264 0.00001 0.36059 35 A19 -0.00029 0.01180 0.00000 0.36059 36 A20 0.01111 -0.01060 0.00013 0.36066 37 A21 -0.01113 -0.00072 0.00000 0.36367 38 A22 -0.01707 -0.02644 -0.00114 0.37949 39 A23 -0.03981 -0.02617 -0.00001 0.39265 40 A24 -0.01626 -0.00331 -0.00476 0.40532 41 A25 0.10817 0.09677 0.00008 0.41292 42 A26 0.05100 0.01553 -0.01057 0.52601 43 A27 0.01808 0.01651 0.000001000.00000 44 A28 0.10876 0.09688 0.000001000.00000 45 A29 0.00981 0.01399 0.000001000.00000 46 A30 0.04300 0.01216 0.000001000.00000 47 D1 0.17513 0.12492 0.000001000.00000 48 D2 0.17353 0.12642 0.000001000.00000 49 D3 -0.02093 -0.01727 0.000001000.00000 50 D4 -0.02253 -0.01578 0.000001000.00000 51 D5 0.05938 0.05536 0.000001000.00000 52 D6 0.16256 0.11592 0.000001000.00000 53 D7 -0.00387 -0.01621 0.000001000.00000 54 D8 0.05625 0.05588 0.000001000.00000 55 D9 0.15943 0.11644 0.000001000.00000 56 D10 -0.00699 -0.01569 0.000001000.00000 57 D11 -0.00013 -0.00027 0.000001000.00000 58 D12 -0.00139 0.00521 0.000001000.00000 59 D13 0.00728 0.00402 0.000001000.00000 60 D14 -0.01175 -0.00459 0.000001000.00000 61 D15 -0.01301 0.00089 0.000001000.00000 62 D16 -0.00434 -0.00030 0.000001000.00000 63 D17 0.00599 -0.00546 0.000001000.00000 64 D18 0.00474 0.00002 0.000001000.00000 65 D19 0.01340 -0.00117 0.000001000.00000 66 D20 -0.05976 -0.05435 0.000001000.00000 67 D21 -0.05649 -0.05544 0.000001000.00000 68 D22 0.01186 0.01777 0.000001000.00000 69 D23 0.01513 0.01668 0.000001000.00000 70 D24 -0.17061 -0.11624 0.000001000.00000 71 D25 -0.16734 -0.11732 0.000001000.00000 72 D26 0.01395 0.01396 0.000001000.00000 73 D27 -0.16810 -0.12294 0.000001000.00000 74 D28 0.01541 0.01294 0.000001000.00000 75 D29 -0.16664 -0.12396 0.000001000.00000 76 D30 0.05722 0.05107 0.000001000.00000 77 D31 0.05561 0.05257 0.000001000.00000 78 D32 0.00008 0.00039 0.000001000.00000 79 D33 -0.00092 0.00980 0.000001000.00000 80 D34 0.00826 0.00873 0.000001000.00000 81 D35 -0.00326 -0.00666 0.000001000.00000 82 D36 -0.00427 0.00276 0.000001000.00000 83 D37 0.00492 0.00168 0.000001000.00000 84 D38 -0.00430 -0.01090 0.000001000.00000 85 D39 -0.00531 -0.00149 0.000001000.00000 86 D40 0.00388 -0.00256 0.000001000.00000 87 D41 -0.05681 -0.05220 0.000001000.00000 88 D42 -0.05534 -0.05321 0.000001000.00000 RFO step: Lambda0=6.262175308D-06 Lambda=-4.61747227D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.03168967 RMS(Int)= 0.00079396 Iteration 2 RMS(Cart)= 0.00114821 RMS(Int)= 0.00021697 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00021697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60806 -0.00066 0.00000 0.00521 0.00521 2.61327 R2 2.02774 0.00014 0.00000 0.00092 0.00092 2.02866 R3 2.02973 -0.00008 0.00000 -0.00016 -0.00016 2.02958 R4 2.60711 -0.00159 0.00000 0.00340 0.00341 2.61052 R5 2.03600 -0.00152 0.00000 -0.00041 -0.00041 2.03559 R6 4.12183 0.00335 0.00000 -0.07877 -0.07876 4.04307 R7 2.02772 0.00012 0.00000 0.00092 0.00092 2.02864 R8 2.02976 -0.00013 0.00000 -0.00029 -0.00029 2.02947 R9 2.60698 -0.00150 0.00000 0.00342 0.00342 2.61039 R10 2.02975 -0.00012 0.00000 -0.00028 -0.00028 2.02947 R11 2.02772 0.00012 0.00000 0.00091 0.00091 2.02863 R12 2.60819 -0.00074 0.00000 0.00525 0.00525 2.61343 R13 2.03598 -0.00152 0.00000 -0.00039 -0.00039 2.03559 R14 2.02973 -0.00009 0.00000 -0.00013 -0.00013 2.02959 R15 2.02775 0.00014 0.00000 0.00093 0.00093 2.02868 R16 4.11052 0.00272 0.00000 -0.08220 -0.08222 4.02830 A1 2.10327 -0.00048 0.00000 -0.00571 -0.00614 2.09713 A2 2.07601 -0.00015 0.00000 -0.00439 -0.00459 2.07141 A3 2.01418 -0.00001 0.00000 -0.00789 -0.00808 2.00610 A4 2.10283 0.00339 0.00000 0.00281 0.00253 2.10536 A5 2.05872 -0.00187 0.00000 -0.00351 -0.00342 2.05530 A6 2.05865 -0.00193 0.00000 -0.00306 -0.00298 2.05567 A7 1.75281 0.00163 0.00000 0.03293 0.03238 1.78519 A8 2.10350 -0.00048 0.00000 -0.00518 -0.00574 2.09776 A9 2.07786 -0.00011 0.00000 -0.00465 -0.00472 2.07313 A10 1.73585 0.00151 0.00000 0.01438 0.01457 1.75042 A11 1.61066 -0.00196 0.00000 -0.01052 -0.01031 1.60035 A12 2.01456 0.00003 0.00000 -0.00714 -0.00728 2.00728 A13 1.75348 0.00156 0.00000 0.03250 0.03194 1.78542 A14 1.61019 -0.00193 0.00000 -0.01073 -0.01053 1.59967 A15 1.73609 0.00151 0.00000 0.01374 0.01394 1.75003 A16 2.07767 -0.00010 0.00000 -0.00425 -0.00430 2.07337 A17 2.10337 -0.00046 0.00000 -0.00486 -0.00539 2.09798 A18 2.01466 0.00001 0.00000 -0.00733 -0.00745 2.00721 A19 2.10267 0.00340 0.00000 0.00299 0.00272 2.10539 A20 2.05880 -0.00193 0.00000 -0.00315 -0.00308 2.05572 A21 2.05876 -0.00188 0.00000 -0.00358 -0.00350 2.05526 A22 2.07644 -0.00018 0.00000 -0.00514 -0.00537 2.07106 A23 2.10375 -0.00051 0.00000 -0.00644 -0.00691 2.09684 A24 2.01367 0.00003 0.00000 -0.00730 -0.00752 2.00615 A25 1.75527 0.00164 0.00000 0.03333 0.03276 1.78803 A26 1.74181 0.00135 0.00000 0.00870 0.00895 1.75076 A27 1.60754 -0.00167 0.00000 -0.00325 -0.00308 1.60446 A28 1.75529 0.00167 0.00000 0.03316 0.03260 1.78789 A29 1.60685 -0.00165 0.00000 -0.00193 -0.00174 1.60511 A30 1.74150 0.00135 0.00000 0.00972 0.00999 1.75149 D1 3.12815 -0.00187 0.00000 -0.03317 -0.03344 3.09472 D2 0.36786 -0.00023 0.00000 -0.02155 -0.02169 0.34618 D3 -0.47599 -0.00342 0.00000 -0.07884 -0.07878 -0.55477 D4 3.04690 -0.00177 0.00000 -0.06722 -0.06703 2.97987 D5 -1.24004 0.00448 0.00000 0.06450 0.06466 -1.17538 D6 -3.11809 0.00172 0.00000 0.02662 0.02687 -3.09122 D7 0.47991 0.00311 0.00000 0.07029 0.07024 0.55015 D8 1.52027 0.00285 0.00000 0.05278 0.05281 1.57308 D9 -0.35778 0.00009 0.00000 0.01490 0.01503 -0.34276 D10 -3.04296 0.00148 0.00000 0.05857 0.05839 -2.98457 D11 0.00008 0.00000 0.00000 0.00003 0.00002 0.00010 D12 2.09601 -0.00032 0.00000 -0.00191 -0.00209 2.09392 D13 -2.15824 -0.00051 0.00000 -0.00986 -0.01021 -2.16845 D14 2.15824 0.00051 0.00000 0.00990 0.01025 2.16849 D15 -2.02902 0.00019 0.00000 0.00796 0.00813 -2.02088 D16 -0.00008 0.00000 0.00000 0.00000 0.00001 -0.00007 D17 -2.09605 0.00033 0.00000 0.00227 0.00244 -2.09361 D18 -0.00012 0.00001 0.00000 0.00032 0.00032 0.00020 D19 2.02882 -0.00019 0.00000 -0.00763 -0.00780 2.02102 D20 1.23961 -0.00447 0.00000 -0.06421 -0.06437 1.17523 D21 -1.52078 -0.00284 0.00000 -0.05252 -0.05255 -1.57333 D22 -0.48013 -0.00310 0.00000 -0.06960 -0.06956 -0.54970 D23 3.04267 -0.00147 0.00000 -0.05792 -0.05774 2.98492 D24 3.11836 -0.00174 0.00000 -0.02727 -0.02752 3.09084 D25 0.35797 -0.00011 0.00000 -0.01558 -0.01570 0.34227 D26 0.47583 0.00344 0.00000 0.07970 0.07963 0.55546 D27 -3.12745 0.00184 0.00000 0.03189 0.03217 -3.09528 D28 -3.04696 0.00180 0.00000 0.06810 0.06790 -2.97906 D29 -0.36706 0.00020 0.00000 0.02030 0.02045 -0.34661 D30 1.24123 -0.00445 0.00000 -0.06430 -0.06447 1.17676 D31 -1.51906 -0.00281 0.00000 -0.05268 -0.05272 -1.57178 D32 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D33 -2.09408 0.00032 0.00000 0.00074 0.00081 -2.09327 D34 2.16120 0.00047 0.00000 0.00740 0.00763 2.16882 D35 -2.16065 -0.00050 0.00000 -0.00798 -0.00820 -2.16885 D36 2.02839 -0.00017 0.00000 -0.00720 -0.00735 2.02104 D37 0.00048 -0.00002 0.00000 -0.00054 -0.00053 -0.00005 D38 2.09392 -0.00030 0.00000 -0.00033 -0.00039 2.09353 D39 -0.00022 0.00002 0.00000 0.00046 0.00045 0.00023 D40 -2.02813 0.00017 0.00000 0.00712 0.00727 -2.02086 D41 -1.24072 0.00444 0.00000 0.06389 0.06407 -1.17665 D42 1.51967 0.00280 0.00000 0.05230 0.05234 1.57202 Item Value Threshold Converged? Maximum Force 0.004479 0.000450 NO RMS Force 0.001780 0.000300 NO Maximum Displacement 0.145115 0.001800 NO RMS Displacement 0.031624 0.001200 NO Predicted change in Energy=-2.316026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710855 2.295885 -1.242656 2 6 0 -0.417686 1.016543 -1.678209 3 6 0 -0.635771 -0.073427 -0.858000 4 6 0 0.807358 0.227703 0.692540 5 6 0 1.421997 1.400413 0.298675 6 6 0 0.726841 2.595967 0.302352 7 1 0 -0.498371 3.140980 -1.869641 8 1 0 0.299229 0.909790 -2.475058 9 1 0 2.286095 1.324479 -0.339999 10 1 0 -0.040810 2.743271 1.038913 11 1 0 1.199034 3.495134 -0.045504 12 1 0 -1.527747 2.433156 -0.559040 13 1 0 -0.362758 -1.058667 -1.185398 14 1 0 -1.446340 -0.037144 -0.154420 15 1 0 0.039105 0.272602 1.441629 16 1 0 1.338805 -0.703701 0.642863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382884 0.000000 3 C 2.401506 1.381426 0.000000 4 C 3.213616 2.782706 2.139503 0.000000 5 C 2.779681 2.727611 2.782895 1.381361 0.000000 6 C 2.131683 2.779775 3.213844 2.401542 1.382970 7 H 1.073520 2.134569 3.372641 4.093517 3.379198 8 H 2.111952 1.077187 2.110880 3.279804 3.032312 9 H 3.277214 3.032501 3.280208 2.110858 1.077190 10 H 2.419643 3.241354 3.447614 2.677208 2.119204 11 H 2.553243 3.379781 4.094055 3.372569 2.134485 12 H 1.074005 2.119332 2.677304 3.447200 3.240867 13 H 3.373050 2.133630 1.073510 2.559408 3.381553 14 H 2.677353 2.119038 1.073948 2.422115 3.240250 15 H 3.444052 3.239675 2.421463 1.073947 2.119125 16 H 4.093141 3.381106 2.559059 1.073507 2.133701 6 7 8 9 10 6 C 0.000000 7 H 2.552595 0.000000 8 H 3.277202 2.445589 0.000000 9 H 2.112007 3.659609 2.945858 0.000000 10 H 1.074015 2.971064 3.978099 3.054318 0.000000 11 H 1.073532 2.516761 3.660107 2.445439 1.810655 12 H 2.419023 1.810609 3.054441 3.977755 2.204678 13 H 4.093529 4.257184 2.444641 3.662036 4.416553 14 H 3.444508 3.733778 3.054351 3.977378 3.336205 15 H 2.677491 4.413726 3.976696 3.054441 2.504550 16 H 3.373167 4.946662 3.661353 2.444768 3.733873 11 12 13 14 15 11 H 0.000000 12 H 2.971001 0.000000 13 H 4.947288 3.733946 0.000000 14 H 4.414392 2.504541 1.811236 0.000000 15 H 3.733860 3.335520 2.972380 2.202240 0.000000 16 H 4.257182 4.416057 2.522669 2.972708 1.811191 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.064522 1.202006 0.184933 2 6 0 -1.363788 0.001159 -0.432136 3 6 0 -1.071117 -1.199491 0.185216 4 6 0 1.068384 -1.201748 0.185122 5 6 0 1.363822 -0.001770 -0.432072 6 6 0 1.067159 1.199794 0.185051 7 1 0 -1.255685 2.130024 -0.319731 8 1 0 -1.472781 0.001229 -1.503794 9 1 0 1.473075 -0.001830 -1.503707 10 1 0 1.104000 1.251171 1.257204 11 1 0 1.261074 2.127271 -0.319580 12 1 0 -1.100676 1.253707 1.257084 13 1 0 -1.263909 -2.127152 -0.319463 14 1 0 -1.102861 -1.250833 1.257466 15 1 0 1.099377 -1.253374 1.257379 16 1 0 1.258758 -2.129910 -0.319547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5424960 3.8143483 2.4200709 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6221004144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.601932118 A.U. after 14 cycles Convg = 0.1835D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003168856 -0.000264475 -0.000411519 2 6 -0.005305008 -0.000708200 0.001501514 3 6 0.002035229 0.000783989 -0.002499428 4 6 0.002380224 0.000783618 -0.002038375 5 6 -0.001809357 0.000086443 0.005240751 6 6 0.000855202 -0.000872479 -0.002936709 7 1 -0.000018676 -0.000178185 -0.000422125 8 1 -0.002577662 -0.000242638 -0.000909860 9 1 0.000697699 0.000434221 0.002611881 10 1 0.000849801 0.000588568 0.001001845 11 1 0.000402078 -0.000077278 0.000042139 12 1 -0.001055325 0.000167857 -0.001040467 13 1 0.000103552 0.000043017 -0.000285016 14 1 -0.000885843 -0.000510123 -0.000817774 15 1 0.000850365 -0.000130306 0.001042123 16 1 0.000308866 0.000095972 -0.000078979 ------------------------------------------------------------------- Cartesian Forces: Max 0.005305008 RMS 0.001626162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004012093 RMS 0.001077653 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.18194 0.00606 0.01460 0.01717 0.02081 Eigenvalues --- 0.02930 0.04154 0.04993 0.05308 0.06227 Eigenvalues --- 0.06301 0.06451 0.06634 0.06768 0.07249 Eigenvalues --- 0.07919 0.08134 0.08215 0.08362 0.08630 Eigenvalues --- 0.09775 0.10105 0.14832 0.14836 0.15687 Eigenvalues --- 0.15909 0.19035 0.33339 0.36028 0.36028 Eigenvalues --- 0.36028 0.36028 0.36056 0.36059 0.36059 Eigenvalues --- 0.36066 0.36367 0.37942 0.39275 0.40462 Eigenvalues --- 0.41360 0.523981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18042 0.00108 -0.00062 -0.20366 -0.00283 R6 R7 R8 R9 R10 1 0.60024 -0.00043 0.00116 -0.20426 0.00083 R11 R12 R13 R14 R15 1 -0.00090 0.17938 -0.00321 -0.00095 0.00065 R16 A1 A2 A3 A4 1 -0.55533 -0.03135 -0.03098 -0.00320 0.01184 A5 A6 A7 A8 A9 1 -0.00081 -0.01101 -0.09673 0.02895 0.02456 A10 A11 A12 A13 A14 1 -0.00294 -0.01649 0.00350 -0.09691 -0.01705 A15 A16 A17 A18 A19 1 -0.00425 0.02502 0.02951 0.00334 0.01159 A20 A21 A22 A23 A24 1 -0.01099 -0.00040 -0.02855 -0.02908 -0.00538 A25 A26 A27 A28 A29 1 0.09739 0.01812 0.01616 0.09749 0.01367 A30 D1 D2 D3 D4 1 0.01470 0.12067 0.12319 -0.02265 -0.02014 D5 D6 D7 D8 D9 1 0.05790 0.11616 -0.01113 0.05761 0.11587 D10 D11 D12 D13 D14 1 -0.01142 -0.00029 0.00564 0.00489 -0.00553 D15 D16 D17 D18 D19 1 0.00041 -0.00035 -0.00586 0.00007 -0.00068 D20 D21 D22 D23 D24 1 -0.05685 -0.05713 0.01283 0.01254 -0.11663 D25 D26 D27 D28 D29 1 -0.11692 0.01931 -0.11870 0.01728 -0.12073 D30 D31 D32 D33 D34 1 0.04423 0.04675 0.00042 0.01005 0.01069 D35 D36 D37 D38 D39 1 -0.00860 0.00102 0.00167 -0.01112 -0.00149 D40 D41 D42 1 -0.00085 -0.04542 -0.04745 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06489 0.18042 0.00170 -0.18194 2 R2 0.00415 0.00108 0.00000 0.00606 3 R3 0.00344 -0.00062 0.00000 0.01460 4 R4 -0.06493 -0.20366 -0.00390 0.01717 5 R5 0.00000 -0.00283 0.00002 0.02081 6 R6 0.57661 0.60024 0.00217 0.02930 7 R7 -0.00420 -0.00043 0.00000 0.04154 8 R8 -0.00349 0.00116 -0.00009 0.04993 9 R9 -0.06518 -0.20426 -0.00003 0.05308 10 R10 -0.00349 0.00083 0.00004 0.06227 11 R11 -0.00420 -0.00090 0.00071 0.06301 12 R12 0.06464 0.17938 0.00005 0.06451 13 R13 0.00000 -0.00321 0.00007 0.06634 14 R14 0.00344 -0.00095 -0.00004 0.06768 15 R15 0.00415 0.00065 0.00032 0.07249 16 R16 -0.57890 -0.55533 -0.00001 0.07919 17 A1 -0.05078 -0.03135 -0.00019 0.08134 18 A2 -0.02682 -0.03098 0.00003 0.08215 19 A3 -0.01059 -0.00320 0.00023 0.08362 20 A4 0.00009 0.01184 0.00001 0.08630 21 A5 -0.01060 -0.00081 -0.00006 0.09775 22 A6 0.01025 -0.01101 0.00122 0.10105 23 A7 -0.10730 -0.09673 0.00012 0.14832 24 A8 0.03629 0.02895 0.00000 0.14836 25 A9 0.01206 0.02456 -0.00010 0.15687 26 A10 -0.03597 -0.00294 -0.00175 0.15909 27 A11 -0.00187 -0.01649 0.00006 0.19035 28 A12 0.02325 0.00350 0.00308 0.33339 29 A13 -0.10684 -0.09691 0.00028 0.36028 30 A14 -0.01092 -0.01705 -0.00002 0.36028 31 A15 -0.04474 -0.00425 0.00008 0.36028 32 A16 0.01895 0.02502 -0.00001 0.36028 33 A17 0.04309 0.02951 0.00005 0.36056 34 A18 0.01732 0.00334 0.00000 0.36059 35 A19 -0.00030 0.01159 0.00000 0.36059 36 A20 0.01042 -0.01099 0.00011 0.36066 37 A21 -0.01043 -0.00040 0.00000 0.36367 38 A22 -0.01957 -0.02855 -0.00084 0.37942 39 A23 -0.04371 -0.02908 0.00000 0.39275 40 A24 -0.01782 -0.00538 -0.00267 0.40462 41 A25 0.10819 0.09739 0.00001 0.41360 42 A26 0.05251 0.01812 -0.00753 0.52398 43 A27 0.01790 0.01616 0.000001000.00000 44 A28 0.10879 0.09749 0.000001000.00000 45 A29 0.00949 0.01367 0.000001000.00000 46 A30 0.04435 0.01470 0.000001000.00000 47 D1 0.17352 0.12067 0.000001000.00000 48 D2 0.17200 0.12319 0.000001000.00000 49 D3 -0.02106 -0.02265 0.000001000.00000 50 D4 -0.02258 -0.02014 0.000001000.00000 51 D5 0.05788 0.05790 0.000001000.00000 52 D6 0.16116 0.11616 0.000001000.00000 53 D7 -0.00393 -0.01113 0.000001000.00000 54 D8 0.05485 0.05761 0.000001000.00000 55 D9 0.15812 0.11587 0.000001000.00000 56 D10 -0.00697 -0.01142 0.000001000.00000 57 D11 -0.00012 -0.00029 0.000001000.00000 58 D12 -0.00041 0.00564 0.000001000.00000 59 D13 0.00961 0.00489 0.000001000.00000 60 D14 -0.01405 -0.00553 0.000001000.00000 61 D15 -0.01434 0.00041 0.000001000.00000 62 D16 -0.00431 -0.00035 0.000001000.00000 63 D17 0.00501 -0.00586 0.000001000.00000 64 D18 0.00472 0.00007 0.000001000.00000 65 D19 0.01474 -0.00068 0.000001000.00000 66 D20 -0.05825 -0.05685 0.000001000.00000 67 D21 -0.05510 -0.05713 0.000001000.00000 68 D22 0.01190 0.01283 0.000001000.00000 69 D23 0.01504 0.01254 0.000001000.00000 70 D24 -0.16910 -0.11663 0.000001000.00000 71 D25 -0.16596 -0.11692 0.000001000.00000 72 D26 0.01408 0.01931 0.000001000.00000 73 D27 -0.16656 -0.11870 0.000001000.00000 74 D28 0.01549 0.01728 0.000001000.00000 75 D29 -0.16515 -0.12073 0.000001000.00000 76 D30 0.05555 0.04423 0.000001000.00000 77 D31 0.05403 0.04675 0.000001000.00000 78 D32 0.00008 0.00042 0.000001000.00000 79 D33 -0.00034 0.01005 0.000001000.00000 80 D34 0.01021 0.01069 0.000001000.00000 81 D35 -0.00524 -0.00860 0.000001000.00000 82 D36 -0.00566 0.00102 0.000001000.00000 83 D37 0.00490 0.00167 0.000001000.00000 84 D38 -0.00488 -0.01112 0.000001000.00000 85 D39 -0.00530 -0.00149 0.000001000.00000 86 D40 0.00526 -0.00085 0.000001000.00000 87 D41 -0.05518 -0.04542 0.000001000.00000 88 D42 -0.05377 -0.04745 0.000001000.00000 RFO step: Lambda0=1.592006380D-05 Lambda=-1.18285332D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02169633 RMS(Int)= 0.00039578 Iteration 2 RMS(Cart)= 0.00055532 RMS(Int)= 0.00013389 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61327 -0.00073 0.00000 0.00072 0.00072 2.61400 R2 2.02866 0.00010 0.00000 0.00081 0.00081 2.02947 R3 2.02958 0.00016 0.00000 0.00088 0.00088 2.03046 R4 2.61052 -0.00171 0.00000 0.00228 0.00228 2.61280 R5 2.03559 -0.00102 0.00000 -0.00007 -0.00007 2.03552 R6 4.04307 0.00401 0.00000 -0.04726 -0.04726 3.99581 R7 2.02864 0.00007 0.00000 0.00071 0.00071 2.02935 R8 2.02947 0.00012 0.00000 0.00062 0.00062 2.03008 R9 2.61039 -0.00168 0.00000 0.00226 0.00226 2.61266 R10 2.02947 0.00011 0.00000 0.00061 0.00061 2.03007 R11 2.02863 0.00007 0.00000 0.00071 0.00071 2.02934 R12 2.61343 -0.00077 0.00000 0.00076 0.00076 2.61420 R13 2.03559 -0.00102 0.00000 -0.00006 -0.00006 2.03553 R14 2.02959 0.00016 0.00000 0.00090 0.00090 2.03050 R15 2.02868 0.00010 0.00000 0.00081 0.00081 2.02949 R16 4.02830 0.00271 0.00000 -0.03601 -0.03600 3.99229 A1 2.09713 -0.00051 0.00000 -0.00861 -0.00882 2.08830 A2 2.07141 -0.00007 0.00000 -0.00205 -0.00229 2.06912 A3 2.00610 -0.00001 0.00000 -0.00666 -0.00684 1.99925 A4 2.10536 0.00215 0.00000 0.00088 0.00073 2.10610 A5 2.05530 -0.00115 0.00000 -0.00139 -0.00134 2.05396 A6 2.05567 -0.00115 0.00000 -0.00107 -0.00101 2.05465 A7 1.78519 0.00049 0.00000 0.02276 0.02250 1.80769 A8 2.09776 -0.00039 0.00000 -0.00819 -0.00854 2.08923 A9 2.07313 -0.00005 0.00000 -0.00381 -0.00406 2.06908 A10 1.75042 0.00101 0.00000 0.01164 0.01182 1.76224 A11 1.60035 -0.00059 0.00000 0.00399 0.00408 1.60443 A12 2.00728 -0.00001 0.00000 -0.00683 -0.00704 2.00024 A13 1.78542 0.00046 0.00000 0.02251 0.02225 1.80767 A14 1.59967 -0.00055 0.00000 0.00419 0.00427 1.60394 A15 1.75003 0.00105 0.00000 0.01154 0.01172 1.76175 A16 2.07337 -0.00006 0.00000 -0.00374 -0.00399 2.06938 A17 2.09798 -0.00041 0.00000 -0.00821 -0.00854 2.08944 A18 2.00721 0.00000 0.00000 -0.00677 -0.00698 2.00023 A19 2.10539 0.00215 0.00000 0.00094 0.00080 2.10619 A20 2.05572 -0.00115 0.00000 -0.00120 -0.00114 2.05458 A21 2.05526 -0.00115 0.00000 -0.00136 -0.00131 2.05395 A22 2.07106 -0.00006 0.00000 -0.00214 -0.00239 2.06868 A23 2.09684 -0.00049 0.00000 -0.00881 -0.00904 2.08781 A24 2.00615 -0.00001 0.00000 -0.00654 -0.00673 1.99942 A25 1.78803 0.00063 0.00000 0.02055 0.02029 1.80832 A26 1.75076 0.00104 0.00000 0.00771 0.00789 1.75865 A27 1.60446 -0.00048 0.00000 0.00672 0.00678 1.61124 A28 1.78789 0.00067 0.00000 0.02054 0.02028 1.80817 A29 1.60511 -0.00053 0.00000 0.00694 0.00700 1.61211 A30 1.75149 0.00099 0.00000 0.00780 0.00799 1.75948 D1 3.09472 -0.00062 0.00000 -0.02406 -0.02423 3.07049 D2 0.34618 0.00010 0.00000 -0.01937 -0.01948 0.32670 D3 -0.55477 -0.00190 0.00000 -0.06355 -0.06350 -0.61827 D4 2.97987 -0.00118 0.00000 -0.05886 -0.05875 2.92112 D5 -1.17538 0.00220 0.00000 0.04293 0.04300 -1.13238 D6 -3.09122 0.00078 0.00000 0.01628 0.01647 -3.07475 D7 0.55015 0.00178 0.00000 0.05990 0.05983 0.60999 D8 1.57308 0.00148 0.00000 0.03817 0.03818 1.61126 D9 -0.34276 0.00006 0.00000 0.01152 0.01165 -0.33111 D10 -2.98457 0.00106 0.00000 0.05514 0.05501 -2.92956 D11 0.00010 0.00000 0.00000 0.00001 0.00000 0.00011 D12 2.09392 -0.00014 0.00000 0.00083 0.00081 2.09473 D13 -2.16845 -0.00014 0.00000 -0.00381 -0.00394 -2.17239 D14 2.16849 0.00014 0.00000 0.00397 0.00410 2.17259 D15 -2.02088 0.00000 0.00000 0.00480 0.00490 -2.01598 D16 -0.00007 0.00001 0.00000 0.00015 0.00016 0.00009 D17 -2.09361 0.00013 0.00000 -0.00075 -0.00073 -2.09434 D18 0.00020 -0.00001 0.00000 0.00007 0.00007 0.00028 D19 2.02102 0.00000 0.00000 -0.00457 -0.00467 2.01634 D20 1.17523 -0.00221 0.00000 -0.04283 -0.04290 1.13233 D21 -1.57333 -0.00148 0.00000 -0.03798 -0.03798 -1.61132 D22 -0.54970 -0.00181 0.00000 -0.05991 -0.05985 -0.60955 D23 2.98492 -0.00108 0.00000 -0.05506 -0.05493 2.92999 D24 3.09084 -0.00077 0.00000 -0.01647 -0.01667 3.07417 D25 0.34227 -0.00004 0.00000 -0.01162 -0.01175 0.33053 D26 0.55546 0.00187 0.00000 0.06354 0.06349 0.61895 D27 -3.09528 0.00064 0.00000 0.02382 0.02399 -3.07129 D28 -2.97906 0.00114 0.00000 0.05872 0.05861 -2.92045 D29 -0.34661 -0.00008 0.00000 0.01900 0.01911 -0.32750 D30 1.17676 -0.00212 0.00000 -0.04412 -0.04417 1.13259 D31 -1.57178 -0.00140 0.00000 -0.03943 -0.03942 -1.61120 D32 0.00002 0.00000 0.00000 0.00001 0.00002 0.00004 D33 -2.09327 0.00009 0.00000 -0.00309 -0.00312 -2.09639 D34 2.16882 0.00010 0.00000 0.00109 0.00115 2.16997 D35 -2.16885 -0.00009 0.00000 -0.00124 -0.00130 -2.17015 D36 2.02104 0.00000 0.00000 -0.00435 -0.00443 2.01660 D37 -0.00005 0.00001 0.00000 -0.00016 -0.00016 -0.00022 D38 2.09353 -0.00010 0.00000 0.00314 0.00317 2.09670 D39 0.00023 -0.00001 0.00000 0.00004 0.00003 0.00027 D40 -2.02086 -0.00001 0.00000 0.00422 0.00431 -2.01655 D41 -1.17665 0.00211 0.00000 0.04389 0.04394 -1.13270 D42 1.57202 0.00139 0.00000 0.03908 0.03906 1.61108 Item Value Threshold Converged? Maximum Force 0.004012 0.000450 NO RMS Force 0.001078 0.000300 NO Maximum Displacement 0.109659 0.001800 NO RMS Displacement 0.021699 0.001200 NO Predicted change in Energy=-6.125979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702814 2.297638 -1.237419 2 6 0 -0.438629 1.015088 -1.683176 3 6 0 -0.624802 -0.073187 -0.850903 4 6 0 0.801377 0.224375 0.681596 5 6 0 1.425110 1.403985 0.319733 6 6 0 0.721952 2.595043 0.293857 7 1 0 -0.490519 3.135788 -1.874443 8 1 0 0.242950 0.903017 -2.509698 9 1 0 2.315919 1.335592 -0.281970 10 1 0 -0.040696 2.756861 1.033260 11 1 0 1.205459 3.489532 -0.051832 12 1 0 -1.524704 2.447374 -0.561720 13 1 0 -0.356674 -1.055668 -1.191597 14 1 0 -1.437631 -0.049548 -0.148896 15 1 0 0.036937 0.257813 1.435627 16 1 0 1.344889 -0.700719 0.636631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383268 0.000000 3 C 2.403392 1.382635 0.000000 4 C 3.200567 2.784777 2.114494 0.000000 5 C 2.784133 2.763405 2.784702 1.382558 0.000000 6 C 2.112631 2.784217 3.200574 2.403480 1.383373 7 H 1.073949 2.129941 3.370933 4.083952 3.388685 8 H 2.111430 1.077149 2.111296 3.310098 3.107113 9 H 3.309254 3.107030 3.310013 2.111185 1.077156 10 H 2.409412 3.251330 3.449699 2.691884 2.118485 11 H 2.543174 3.389275 4.084279 3.370824 2.129746 12 H 1.074473 2.118647 2.691965 3.449378 3.250695 13 H 3.371436 2.129882 1.073888 2.547243 3.392457 14 H 2.689632 2.117892 1.074274 2.403728 3.244635 15 H 3.442861 3.244466 2.403265 1.074268 2.118007 16 H 4.085987 3.392113 2.546809 1.073883 2.129938 6 7 8 9 10 6 C 0.000000 7 H 2.542443 0.000000 8 H 3.309429 2.434501 0.000000 9 H 2.111522 3.694966 3.073613 0.000000 10 H 1.074492 2.966592 4.008709 3.050159 0.000000 11 H 1.073961 2.514635 3.695618 2.434244 1.807522 12 H 2.408584 1.807401 3.050289 4.008080 2.200460 13 H 4.086282 4.248824 2.435854 3.699771 4.425518 14 H 3.442919 3.744449 3.050429 4.003182 3.350351 15 H 2.689894 4.417864 4.003039 3.050493 2.532423 16 H 3.371585 4.938927 3.699408 2.435835 3.745933 11 12 13 14 15 11 H 0.000000 12 H 2.966457 0.000000 13 H 4.939451 3.745977 0.000000 14 H 4.418194 2.532315 1.807754 0.000000 15 H 3.744595 3.349969 2.963524 2.186216 0.000000 16 H 4.248720 4.425053 2.522642 2.963696 1.807738 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.055688 1.202236 0.180986 2 6 0 -1.381743 0.000503 -0.421472 3 6 0 -1.057877 -1.201154 0.180863 4 6 0 1.056617 -1.202301 0.180732 5 6 0 1.381662 -0.000990 -0.421485 6 6 0 1.056943 1.201180 0.181065 7 1 0 -1.255772 2.124794 -0.331087 8 1 0 -1.536900 0.000946 -1.487387 9 1 0 1.536712 -0.000691 -1.487424 10 1 0 1.101317 1.266553 1.252648 11 1 0 1.258862 2.123291 -0.331118 12 1 0 -1.099142 1.267939 1.252568 13 1 0 -1.262743 -2.124023 -0.328624 14 1 0 -1.093967 -1.264371 1.252668 15 1 0 1.092248 -1.265853 1.252526 16 1 0 1.259899 -2.125429 -0.328910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5518954 3.8148137 2.4134540 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6127372986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602580792 A.U. after 11 cycles Convg = 0.9120D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034990 0.000446570 -0.002043121 2 6 -0.000984407 -0.000055892 0.001867825 3 6 -0.000657379 -0.000718181 -0.002816144 4 6 0.002725761 -0.000082466 0.000883623 5 6 -0.001905315 -0.000180297 0.000864915 6 6 0.002078178 0.000725655 0.000153529 7 1 -0.000189463 0.000003771 -0.000318246 8 1 -0.001095687 -0.000073045 0.000134899 9 1 -0.000220312 0.000115728 0.001079506 10 1 -0.000177267 0.000070714 -0.000164306 11 1 0.000228517 0.000120229 0.000161894 12 1 0.000080281 0.000090689 0.000126744 13 1 0.000062651 -0.000125977 -0.000124076 14 1 -0.000189017 -0.000162226 -0.000054426 15 1 0.000096580 -0.000085020 0.000249692 16 1 0.000181869 -0.000090251 -0.000002309 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816144 RMS 0.000892183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002645324 RMS 0.000623935 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.18179 0.00603 0.01419 0.01666 0.02081 Eigenvalues --- 0.03036 0.04211 0.04870 0.05339 0.06146 Eigenvalues --- 0.06238 0.06491 0.06685 0.06794 0.07213 Eigenvalues --- 0.07902 0.08192 0.08273 0.08442 0.08661 Eigenvalues --- 0.09969 0.10237 0.14810 0.14821 0.15971 Eigenvalues --- 0.16001 0.19205 0.33201 0.36028 0.36028 Eigenvalues --- 0.36028 0.36028 0.36056 0.36059 0.36059 Eigenvalues --- 0.36066 0.36367 0.37937 0.39307 0.40367 Eigenvalues --- 0.41418 0.521411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18031 0.00115 -0.00057 -0.20303 -0.00277 R6 R7 R8 R9 R10 1 0.59684 -0.00037 0.00120 -0.20361 0.00086 R11 R12 R13 R14 R15 1 -0.00084 0.17931 -0.00315 -0.00090 0.00072 R16 A1 A2 A3 A4 1 -0.56210 -0.03397 -0.03309 -0.00534 0.01148 A5 A6 A7 A8 A9 1 -0.00044 -0.01119 -0.09415 0.03018 0.02584 A10 A11 A12 A13 A14 1 -0.00295 -0.01585 0.00414 -0.09436 -0.01646 A15 A16 A17 A18 A19 1 -0.00440 0.02640 0.03081 0.00399 0.01128 A20 A21 A22 A23 A24 1 -0.01120 -0.00004 -0.03058 -0.03162 -0.00745 A25 A26 A27 A28 A29 1 0.09838 0.02033 0.01654 0.09847 0.01403 A30 D1 D2 D3 D4 1 0.01684 0.11682 0.11984 -0.02844 -0.02542 D5 D6 D7 D8 D9 1 0.06071 0.11637 -0.00528 0.06006 0.11572 D10 D11 D12 D13 D14 1 -0.00592 -0.00031 0.00557 0.00532 -0.00599 D15 D16 D17 D18 D19 1 -0.00010 -0.00036 -0.00577 0.00011 -0.00015 D20 D21 D22 D23 D24 1 -0.05961 -0.05956 0.00707 0.00712 -0.11693 D25 D26 D27 D28 D29 1 -0.11688 0.02506 -0.11487 0.02255 -0.11738 D30 D31 D32 D33 D34 1 0.03857 0.04159 0.00045 0.00964 0.01175 D35 D36 D37 D38 D39 1 -0.00963 -0.00044 0.00167 -0.01071 -0.00151 D40 D41 D42 1 0.00059 -0.03984 -0.04235 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 0.18031 0.00100 -0.18179 2 R2 0.00414 0.00115 0.00000 0.00603 3 R3 0.00343 -0.00057 0.00000 0.01419 4 R4 -0.06476 -0.20303 0.00063 0.01666 5 R5 0.00000 -0.00277 0.00000 0.02081 6 R6 0.57673 0.59684 0.00004 0.03036 7 R7 -0.00422 -0.00037 0.00000 0.04211 8 R8 -0.00350 0.00120 0.00031 0.04870 9 R9 -0.06496 -0.20361 0.00001 0.05339 10 R10 -0.00350 0.00086 0.00011 0.06146 11 R11 -0.00422 -0.00084 0.00000 0.06238 12 R12 0.06432 0.17931 -0.00002 0.06491 13 R13 0.00000 -0.00315 0.00001 0.06685 14 R14 0.00343 -0.00090 -0.00025 0.06794 15 R15 0.00414 0.00072 0.00013 0.07213 16 R16 -0.58070 -0.56210 0.00001 0.07902 17 A1 -0.05374 -0.03397 -0.00018 0.08192 18 A2 -0.02938 -0.03309 -0.00010 0.08273 19 A3 -0.01239 -0.00534 0.00038 0.08442 20 A4 -0.00007 0.01148 0.00001 0.08661 21 A5 -0.01012 -0.00044 -0.00019 0.09969 22 A6 0.00972 -0.01119 0.00008 0.10237 23 A7 -0.10686 -0.09415 0.00000 0.14810 24 A8 0.03921 0.03018 0.00000 0.14821 25 A9 0.01419 0.02584 0.00048 0.15971 26 A10 -0.03691 -0.00295 0.00025 0.16001 27 A11 -0.00187 -0.01585 0.00000 0.19205 28 A12 0.02462 0.00414 0.00268 0.33201 29 A13 -0.10643 -0.09436 0.00012 0.36028 30 A14 -0.01110 -0.01646 0.00005 0.36028 31 A15 -0.04590 -0.00440 0.00002 0.36028 32 A16 0.02136 0.02640 0.00007 0.36028 33 A17 0.04629 0.03081 0.00000 0.36056 34 A18 0.01893 0.00399 0.00001 0.36059 35 A19 -0.00045 0.01128 0.00000 0.36059 36 A20 0.00989 -0.01120 0.00027 0.36066 37 A21 -0.00996 -0.00004 0.00000 0.36367 38 A22 -0.02197 -0.03058 -0.00038 0.37937 39 A23 -0.04648 -0.03162 0.00002 0.39307 40 A24 -0.01937 -0.00745 -0.00313 0.40367 41 A25 0.10892 0.09838 0.00004 0.41418 42 A26 0.05380 0.02033 -0.00386 0.52141 43 A27 0.01711 0.01654 0.000001000.00000 44 A28 0.10950 0.09847 0.000001000.00000 45 A29 0.00860 0.01403 0.000001000.00000 46 A30 0.04551 0.01684 0.000001000.00000 47 D1 0.17126 0.11682 0.000001000.00000 48 D2 0.17041 0.11984 0.000001000.00000 49 D3 -0.02191 -0.02844 0.000001000.00000 50 D4 -0.02276 -0.02542 0.000001000.00000 51 D5 0.05797 0.06071 0.000001000.00000 52 D6 0.16063 0.11637 0.000001000.00000 53 D7 -0.00291 -0.00528 0.000001000.00000 54 D8 0.05444 0.06006 0.000001000.00000 55 D9 0.15710 0.11572 0.000001000.00000 56 D10 -0.00644 -0.00592 0.000001000.00000 57 D11 -0.00011 -0.00031 0.000001000.00000 58 D12 -0.00004 0.00557 0.000001000.00000 59 D13 0.01092 0.00532 0.000001000.00000 60 D14 -0.01538 -0.00599 0.000001000.00000 61 D15 -0.01530 -0.00010 0.000001000.00000 62 D16 -0.00434 -0.00036 0.000001000.00000 63 D17 0.00468 -0.00577 0.000001000.00000 64 D18 0.00475 0.00011 0.000001000.00000 65 D19 0.01571 -0.00015 0.000001000.00000 66 D20 -0.05833 -0.05961 0.000001000.00000 67 D21 -0.05470 -0.05956 0.000001000.00000 68 D22 0.01086 0.00707 0.000001000.00000 69 D23 0.01448 0.00712 0.000001000.00000 70 D24 -0.16851 -0.11693 0.000001000.00000 71 D25 -0.16489 -0.11688 0.000001000.00000 72 D26 0.01499 0.02506 0.000001000.00000 73 D27 -0.16440 -0.11487 0.000001000.00000 74 D28 0.01575 0.02255 0.000001000.00000 75 D29 -0.16364 -0.11738 0.000001000.00000 76 D30 0.05334 0.03857 0.000001000.00000 77 D31 0.05249 0.04159 0.000001000.00000 78 D32 0.00007 0.00045 0.000001000.00000 79 D33 -0.00016 0.00964 0.000001000.00000 80 D34 0.01150 0.01175 0.000001000.00000 81 D35 -0.00655 -0.00963 0.000001000.00000 82 D36 -0.00678 -0.00044 0.000001000.00000 83 D37 0.00488 0.00167 0.000001000.00000 84 D38 -0.00506 -0.01071 0.000001000.00000 85 D39 -0.00529 -0.00151 0.000001000.00000 86 D40 0.00637 0.00059 0.000001000.00000 87 D41 -0.05300 -0.03984 0.000001000.00000 88 D42 -0.05224 -0.04235 0.000001000.00000 RFO step: Lambda0=5.541569075D-06 Lambda=-1.06935316D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00569632 RMS(Int)= 0.00002059 Iteration 2 RMS(Cart)= 0.00002030 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61400 0.00021 0.00000 0.00049 0.00049 2.61449 R2 2.02947 0.00015 0.00000 0.00054 0.00054 2.03001 R3 2.03046 0.00003 0.00000 0.00020 0.00020 2.03066 R4 2.61280 -0.00027 0.00000 0.00213 0.00213 2.61493 R5 2.03552 -0.00079 0.00000 -0.00085 -0.00085 2.03467 R6 3.99581 0.00265 0.00000 -0.00596 -0.00596 3.98985 R7 2.02935 0.00017 0.00000 0.00059 0.00059 2.02994 R8 2.03008 0.00010 0.00000 0.00039 0.00039 2.03047 R9 2.61266 -0.00023 0.00000 0.00223 0.00223 2.61489 R10 2.03007 0.00010 0.00000 0.00039 0.00039 2.03046 R11 2.02934 0.00017 0.00000 0.00059 0.00059 2.02993 R12 2.61420 0.00015 0.00000 0.00037 0.00037 2.61457 R13 2.03553 -0.00079 0.00000 -0.00085 -0.00085 2.03468 R14 2.03050 0.00002 0.00000 0.00018 0.00018 2.03067 R15 2.02949 0.00015 0.00000 0.00053 0.00053 2.03002 R16 3.99229 0.00181 0.00000 0.00208 0.00208 3.99437 A1 2.08830 -0.00013 0.00000 -0.00031 -0.00031 2.08800 A2 2.06912 0.00012 0.00000 0.00130 0.00130 2.07042 A3 1.99925 -0.00001 0.00000 -0.00072 -0.00072 1.99853 A4 2.10610 0.00231 0.00000 0.00728 0.00726 2.11336 A5 2.05396 -0.00111 0.00000 -0.00244 -0.00244 2.05152 A6 2.05465 -0.00112 0.00000 -0.00295 -0.00295 2.05170 A7 1.80769 -0.00032 0.00000 0.00155 0.00153 1.80922 A8 2.08923 -0.00005 0.00000 -0.00133 -0.00133 2.08789 A9 2.06908 0.00008 0.00000 0.00014 0.00013 2.06921 A10 1.76224 0.00057 0.00000 0.00159 0.00160 1.76384 A11 1.60443 -0.00022 0.00000 0.00202 0.00202 1.60645 A12 2.00024 -0.00004 0.00000 -0.00148 -0.00149 1.99875 A13 1.80767 -0.00034 0.00000 0.00155 0.00153 1.80919 A14 1.60394 -0.00019 0.00000 0.00219 0.00219 1.60613 A15 1.76175 0.00061 0.00000 0.00175 0.00176 1.76351 A16 2.06938 0.00006 0.00000 0.00007 0.00006 2.06945 A17 2.08944 -0.00006 0.00000 -0.00141 -0.00141 2.08803 A18 2.00023 -0.00004 0.00000 -0.00150 -0.00150 1.99872 A19 2.10619 0.00231 0.00000 0.00725 0.00724 2.11343 A20 2.05458 -0.00111 0.00000 -0.00290 -0.00290 2.05167 A21 2.05395 -0.00112 0.00000 -0.00247 -0.00247 2.05148 A22 2.06868 0.00015 0.00000 0.00147 0.00147 2.07015 A23 2.08781 -0.00011 0.00000 -0.00011 -0.00011 2.08770 A24 1.99942 -0.00002 0.00000 -0.00077 -0.00077 1.99865 A25 1.80832 -0.00022 0.00000 0.00010 0.00008 1.80840 A26 1.75865 0.00068 0.00000 0.00189 0.00190 1.76055 A27 1.61124 -0.00042 0.00000 -0.00262 -0.00261 1.60863 A28 1.80817 -0.00019 0.00000 0.00016 0.00014 1.80831 A29 1.61211 -0.00048 0.00000 -0.00296 -0.00296 1.60916 A30 1.75948 0.00062 0.00000 0.00155 0.00155 1.76103 D1 3.07049 -0.00005 0.00000 -0.00375 -0.00375 3.06674 D2 0.32670 0.00001 0.00000 -0.00825 -0.00825 0.31845 D3 -0.61827 -0.00009 0.00000 -0.00342 -0.00342 -0.62169 D4 2.92112 -0.00003 0.00000 -0.00792 -0.00792 2.91321 D5 -1.13238 0.00074 0.00000 0.00532 0.00533 -1.12705 D6 -3.07475 0.00028 0.00000 0.00288 0.00289 -3.07186 D7 0.60999 0.00031 0.00000 0.00869 0.00869 0.61868 D8 1.61126 0.00069 0.00000 0.00993 0.00994 1.62120 D9 -0.33111 0.00022 0.00000 0.00750 0.00750 -0.32361 D10 -2.92956 0.00025 0.00000 0.01330 0.01330 -2.91626 D11 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D12 2.09473 -0.00005 0.00000 0.00097 0.00097 2.09570 D13 -2.17239 -0.00005 0.00000 0.00016 0.00016 -2.17223 D14 2.17259 0.00006 0.00000 -0.00020 -0.00020 2.17239 D15 -2.01598 0.00001 0.00000 0.00080 0.00080 -2.01518 D16 0.00009 0.00001 0.00000 -0.00001 -0.00001 0.00008 D17 -2.09434 0.00004 0.00000 -0.00105 -0.00105 -2.09539 D18 0.00028 -0.00001 0.00000 -0.00005 -0.00005 0.00023 D19 2.01634 -0.00001 0.00000 -0.00086 -0.00086 2.01549 D20 1.13233 -0.00074 0.00000 -0.00530 -0.00531 1.12702 D21 -1.61132 -0.00068 0.00000 -0.00987 -0.00988 -1.62119 D22 -0.60955 -0.00034 0.00000 -0.00885 -0.00885 -0.61840 D23 2.92999 -0.00028 0.00000 -0.01342 -0.01342 2.91657 D24 3.07417 -0.00025 0.00000 -0.00271 -0.00272 3.07146 D25 0.33053 -0.00020 0.00000 -0.00728 -0.00728 0.32324 D26 0.61895 0.00005 0.00000 0.00314 0.00314 0.62209 D27 -3.07129 0.00009 0.00000 0.00408 0.00409 -3.06720 D28 -2.92045 -0.00001 0.00000 0.00762 0.00761 -2.91284 D29 -0.32750 0.00003 0.00000 0.00855 0.00856 -0.31895 D30 1.13259 -0.00068 0.00000 -0.00603 -0.00603 1.12656 D31 -1.61120 -0.00062 0.00000 -0.01053 -0.01052 -1.62173 D32 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D33 -2.09639 0.00002 0.00000 -0.00068 -0.00068 -2.09707 D34 2.16997 0.00007 0.00000 0.00058 0.00058 2.17056 D35 -2.17015 -0.00005 0.00000 -0.00051 -0.00051 -2.17066 D36 2.01660 -0.00003 0.00000 -0.00118 -0.00118 2.01543 D37 -0.00022 0.00002 0.00000 0.00008 0.00008 -0.00013 D38 2.09670 -0.00004 0.00000 0.00058 0.00058 2.09728 D39 0.00027 -0.00002 0.00000 -0.00009 -0.00009 0.00018 D40 -2.01655 0.00003 0.00000 0.00117 0.00117 -2.01538 D41 -1.13270 0.00068 0.00000 0.00607 0.00607 -1.12664 D42 1.61108 0.00062 0.00000 0.01054 0.01054 1.62162 Item Value Threshold Converged? Maximum Force 0.002645 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.022122 0.001800 NO RMS Displacement 0.005692 0.001200 NO Predicted change in Energy=-5.082646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702762 2.300608 -1.238704 2 6 0 -0.442644 1.015590 -1.680540 3 6 0 -0.623401 -0.075988 -0.849526 4 6 0 0.800634 0.221054 0.680716 5 6 0 1.422133 1.404623 0.323457 6 6 0 0.722790 2.598056 0.293348 7 1 0 -0.489030 3.136011 -1.879325 8 1 0 0.231345 0.902010 -2.512479 9 1 0 2.317825 1.337344 -0.270264 10 1 0 -0.042054 2.764986 1.029474 11 1 0 1.210234 3.490408 -0.053209 12 1 0 -1.522822 2.456207 -0.561943 13 1 0 -0.353395 -1.056709 -1.194758 14 1 0 -1.437344 -0.058497 -0.148314 15 1 0 0.038140 0.249034 1.437232 16 1 0 1.348475 -0.701752 0.633884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383529 0.000000 3 C 2.409557 1.383762 0.000000 4 C 3.204515 2.784342 2.111339 0.000000 5 C 2.785375 2.764913 2.784297 1.383738 0.000000 6 C 2.113731 2.785439 3.204513 2.409617 1.383571 7 H 1.074233 2.130224 3.375719 4.088278 3.391533 8 H 2.109771 1.076701 2.110091 3.314256 3.116589 9 H 3.315072 3.116504 3.314191 2.110055 1.076706 10 H 2.407657 3.250390 3.455392 2.702470 2.119644 11 H 2.545698 3.391893 4.088462 3.375663 2.130089 12 H 1.074577 2.119769 2.702530 3.455222 3.250003 13 H 3.375731 2.130345 1.074199 2.545951 3.393468 14 H 2.700729 2.119153 1.074480 2.402912 3.246521 15 H 3.452322 3.246424 2.402611 1.074475 2.119273 16 H 4.090027 3.393218 2.545660 1.074195 2.130400 6 7 8 9 10 6 C 0.000000 7 H 2.545272 0.000000 8 H 3.315231 2.431170 0.000000 9 H 2.109784 3.701718 3.093613 0.000000 10 H 1.074585 2.966236 4.011341 3.049018 0.000000 11 H 1.074242 2.519482 3.702166 2.430958 1.807392 12 H 2.407159 1.807306 3.049135 4.010922 2.195592 13 H 4.090225 4.250403 2.432054 3.704266 4.432775 14 H 3.452321 3.755074 3.048996 4.008059 3.362451 15 H 2.700949 4.428555 4.007983 3.049086 2.550042 16 H 3.375823 4.941768 3.704002 2.432084 3.756106 11 12 13 14 15 11 H 0.000000 12 H 2.966138 0.000000 13 H 4.942099 3.756141 0.000000 14 H 4.428707 2.549928 1.807324 0.000000 15 H 3.755227 3.362278 2.964057 2.187598 0.000000 16 H 4.250343 4.432500 2.523150 2.964186 1.807302 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.056430 -1.205093 0.179661 2 6 0 1.382480 -0.000434 -0.417532 3 6 0 1.056099 1.204463 0.179540 4 6 0 -1.055240 1.205252 0.179458 5 6 0 -1.382432 0.000566 -0.417539 6 6 0 -1.057301 -1.204364 0.179708 7 1 0 1.258723 -2.125497 -0.336003 8 1 0 1.546882 -0.000612 -1.481608 9 1 0 -1.546731 0.000454 -1.481635 10 1 0 -1.098513 -1.275257 1.251160 11 1 0 -1.260759 -2.124483 -0.336025 12 1 0 1.097078 -1.276207 1.251111 13 1 0 1.262542 2.124904 -0.334340 14 1 0 1.094383 1.273719 1.251102 15 1 0 -1.093215 1.274779 1.251009 16 1 0 -1.260608 2.125860 -0.334545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5387471 3.8168788 2.4074164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4717320606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602651504 A.U. after 14 cycles Convg = 0.2238D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000784231 -0.000904472 -0.002172598 2 6 -0.001056486 0.000361531 0.001165057 3 6 -0.000796856 0.000137924 -0.002120114 4 6 0.001919750 0.000671020 0.000815923 5 6 -0.001304605 0.000321599 0.000896604 6 6 0.002315444 -0.000339590 0.001125999 7 1 -0.000147796 -0.000251856 -0.000233138 8 1 -0.000462699 -0.000025521 0.000063461 9 1 -0.000099685 0.000047306 0.000456696 10 1 -0.000192724 -0.000069802 -0.000263321 11 1 0.000221795 -0.000157188 0.000186281 12 1 0.000224123 -0.000007149 0.000191176 13 1 -0.000022644 0.000127164 -0.000198441 14 1 -0.000010975 -0.000054691 0.000022297 15 1 0.000007849 -0.000034474 0.000040421 16 1 0.000189741 0.000178198 0.000023697 ------------------------------------------------------------------- Cartesian Forces: Max 0.002315444 RMS 0.000778332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002305487 RMS 0.000477147 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Eigenvalues --- -0.18104 0.00603 0.01190 0.01416 0.02076 Eigenvalues --- 0.03139 0.04194 0.04819 0.05342 0.06173 Eigenvalues --- 0.06240 0.06487 0.06693 0.06766 0.07215 Eigenvalues --- 0.07897 0.08170 0.08272 0.08386 0.08670 Eigenvalues --- 0.09964 0.10267 0.14851 0.14861 0.16003 Eigenvalues --- 0.16821 0.19256 0.32051 0.36026 0.36028 Eigenvalues --- 0.36028 0.36029 0.36056 0.36059 0.36059 Eigenvalues --- 0.36078 0.36367 0.37945 0.39300 0.39821 Eigenvalues --- 0.41445 0.499441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18388 0.00163 -0.00030 -0.20014 -0.00248 R6 R7 R8 R9 R10 1 0.58446 0.00000 0.00115 -0.20068 0.00082 R11 R12 R13 R14 R15 1 -0.00047 0.18290 -0.00285 -0.00062 0.00122 R16 A1 A2 A3 A4 1 -0.57549 -0.03318 -0.03356 -0.00618 0.01116 A5 A6 A7 A8 A9 1 0.00029 -0.01087 -0.09430 0.03099 0.02560 A10 A11 A12 A13 A14 1 -0.00384 -0.01356 0.00353 -0.09451 -0.01418 A15 A16 A17 A18 A19 1 -0.00534 0.02620 0.03167 0.00337 0.01097 A20 A21 A22 A23 A24 1 -0.01086 0.00064 -0.03108 -0.03083 -0.00821 A25 A26 A27 A28 A29 1 0.09822 0.01928 0.01881 0.09824 0.01636 A30 D1 D2 D3 D4 1 0.01584 0.11560 0.11651 -0.03121 -0.03030 D5 D6 D7 D8 D9 1 0.05982 0.11621 -0.00368 0.06133 0.11772 D10 D11 D12 D13 D14 1 -0.00218 -0.00031 0.00564 0.00510 -0.00578 D15 D16 D17 D18 D19 1 0.00017 -0.00037 -0.00582 0.00013 -0.00041 D20 D21 D22 D23 D24 1 -0.05868 -0.06077 0.00551 0.00341 -0.11676 D25 D26 D27 D28 D29 1 -0.11886 0.02786 -0.11369 0.02746 -0.11409 D30 D31 D32 D33 D34 1 0.03836 0.03927 0.00044 0.00980 0.01232 D35 D36 D37 D38 D39 1 -0.01027 -0.00091 0.00162 -0.01084 -0.00147 D40 D41 D42 1 0.00105 -0.03964 -0.04003 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06442 0.18388 0.00002 -0.18104 2 R2 0.00413 0.00163 0.00000 0.00603 3 R3 0.00342 -0.00030 0.00119 0.01190 4 R4 -0.06473 -0.20014 0.00002 0.01416 5 R5 0.00000 -0.00248 0.00000 0.02076 6 R6 0.57662 0.58446 -0.00011 0.03139 7 R7 -0.00422 0.00000 0.00000 0.04194 8 R8 -0.00351 0.00115 -0.00024 0.04819 9 R9 -0.06492 -0.20068 0.00001 0.05342 10 R10 -0.00351 0.00082 -0.00022 0.06173 11 R11 -0.00422 -0.00047 0.00002 0.06240 12 R12 0.06421 0.18290 -0.00002 0.06487 13 R13 0.00000 -0.00285 0.00002 0.06693 14 R14 0.00342 -0.00062 -0.00015 0.06766 15 R15 0.00413 0.00122 0.00003 0.07215 16 R16 -0.58152 -0.57549 -0.00001 0.07897 17 A1 -0.05388 -0.03318 0.00017 0.08170 18 A2 -0.02917 -0.03356 -0.00007 0.08272 19 A3 -0.01231 -0.00618 0.00024 0.08386 20 A4 -0.00010 0.01116 0.00001 0.08670 21 A5 -0.01003 0.00029 -0.00016 0.09964 22 A6 0.00956 -0.01087 0.00027 0.10267 23 A7 -0.10659 -0.09430 0.00002 0.14851 24 A8 0.03949 0.03099 0.00000 0.14861 25 A9 0.01453 0.02560 -0.00003 0.16003 26 A10 -0.03735 -0.00384 -0.00106 0.16821 27 A11 -0.00171 -0.01356 0.00004 0.19256 28 A12 0.02480 0.00353 0.00170 0.32051 29 A13 -0.10616 -0.09451 0.00006 0.36026 30 A14 -0.01099 -0.01418 -0.00001 0.36028 31 A15 -0.04639 -0.00534 0.00001 0.36028 32 A16 0.02176 0.02620 -0.00004 0.36029 33 A17 0.04664 0.03167 0.00002 0.36056 34 A18 0.01917 0.00337 0.00000 0.36059 35 A19 -0.00048 0.01097 0.00000 0.36059 36 A20 0.00973 -0.01086 -0.00012 0.36078 37 A21 -0.00986 0.00064 0.00000 0.36367 38 A22 -0.02175 -0.03108 -0.00003 0.37945 39 A23 -0.04659 -0.03083 0.00002 0.39300 40 A24 -0.01925 -0.00821 -0.00093 0.39821 41 A25 0.10924 0.09822 -0.00001 0.41445 42 A26 0.05408 0.01928 -0.00366 0.49944 43 A27 0.01637 0.01881 0.000001000.00000 44 A28 0.10982 0.09824 0.000001000.00000 45 A29 0.00787 0.01636 0.000001000.00000 46 A30 0.04578 0.01584 0.000001000.00000 47 D1 0.17054 0.11560 0.000001000.00000 48 D2 0.17007 0.11651 0.000001000.00000 49 D3 -0.02266 -0.03121 0.000001000.00000 50 D4 -0.02313 -0.03030 0.000001000.00000 51 D5 0.05800 0.05982 0.000001000.00000 52 D6 0.16079 0.11621 0.000001000.00000 53 D7 -0.00254 -0.00368 0.000001000.00000 54 D8 0.05423 0.06133 0.000001000.00000 55 D9 0.15702 0.11772 0.000001000.00000 56 D10 -0.00631 -0.00218 0.000001000.00000 57 D11 -0.00011 -0.00031 0.000001000.00000 58 D12 0.00005 0.00564 0.000001000.00000 59 D13 0.01106 0.00510 0.000001000.00000 60 D14 -0.01553 -0.00578 0.000001000.00000 61 D15 -0.01537 0.00017 0.000001000.00000 62 D16 -0.00436 -0.00037 0.000001000.00000 63 D17 0.00461 -0.00582 0.000001000.00000 64 D18 0.00477 0.00013 0.000001000.00000 65 D19 0.01578 -0.00041 0.000001000.00000 66 D20 -0.05836 -0.05868 0.000001000.00000 67 D21 -0.05450 -0.06077 0.000001000.00000 68 D22 0.01050 0.00551 0.000001000.00000 69 D23 0.01436 0.00341 0.000001000.00000 70 D24 -0.16867 -0.11676 0.000001000.00000 71 D25 -0.16481 -0.11886 0.000001000.00000 72 D26 0.01577 0.02786 0.000001000.00000 73 D27 -0.16372 -0.11369 0.000001000.00000 74 D28 0.01615 0.02746 0.000001000.00000 75 D29 -0.16334 -0.11409 0.000001000.00000 76 D30 0.05210 0.03836 0.000001000.00000 77 D31 0.05164 0.03927 0.000001000.00000 78 D32 0.00007 0.00044 0.000001000.00000 79 D33 0.00011 0.00980 0.000001000.00000 80 D34 0.01191 0.01232 0.000001000.00000 81 D35 -0.00697 -0.01027 0.000001000.00000 82 D36 -0.00694 -0.00091 0.000001000.00000 83 D37 0.00486 0.00162 0.000001000.00000 84 D38 -0.00532 -0.01084 0.000001000.00000 85 D39 -0.00528 -0.00147 0.000001000.00000 86 D40 0.00652 0.00105 0.000001000.00000 87 D41 -0.05176 -0.03964 0.000001000.00000 88 D42 -0.05138 -0.04003 0.000001000.00000 RFO step: Lambda0=2.804468074D-09 Lambda=-1.66901919D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01227791 RMS(Int)= 0.00009481 Iteration 2 RMS(Cart)= 0.00009656 RMS(Int)= 0.00001357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61449 -0.00113 0.00000 -0.00421 -0.00421 2.61028 R2 2.03001 -0.00009 0.00000 -0.00048 -0.00048 2.02952 R3 2.03066 -0.00005 0.00000 -0.00023 -0.00023 2.03043 R4 2.61493 -0.00090 0.00000 -0.00265 -0.00265 2.61228 R5 2.03467 -0.00034 0.00000 0.00088 0.00088 2.03555 R6 3.98985 0.00222 0.00000 0.01009 0.01009 3.99995 R7 2.02994 -0.00006 0.00000 -0.00024 -0.00024 2.02970 R8 2.03047 0.00002 0.00000 0.00046 0.00046 2.03094 R9 2.61489 -0.00090 0.00000 -0.00270 -0.00270 2.61219 R10 2.03046 0.00002 0.00000 0.00046 0.00046 2.03092 R11 2.02993 -0.00006 0.00000 -0.00024 -0.00024 2.02969 R12 2.61457 -0.00114 0.00000 -0.00426 -0.00426 2.61031 R13 2.03468 -0.00034 0.00000 0.00086 0.00086 2.03554 R14 2.03067 -0.00005 0.00000 -0.00025 -0.00025 2.03042 R15 2.03002 -0.00009 0.00000 -0.00051 -0.00051 2.02951 R16 3.99437 0.00231 0.00000 0.01656 0.01656 4.01093 A1 2.08800 -0.00022 0.00000 -0.00367 -0.00368 2.08432 A2 2.07042 0.00010 0.00000 0.00323 0.00324 2.07367 A3 1.99853 0.00009 0.00000 0.00050 0.00051 1.99904 A4 2.11336 0.00076 0.00000 0.00125 0.00121 2.11457 A5 2.05152 -0.00039 0.00000 0.00240 0.00238 2.05391 A6 2.05170 -0.00037 0.00000 0.00087 0.00085 2.05255 A7 1.80922 0.00005 0.00000 0.00568 0.00566 1.81488 A8 2.08789 -0.00019 0.00000 -0.00696 -0.00697 2.08093 A9 2.06921 0.00008 0.00000 0.00315 0.00311 2.07232 A10 1.76384 0.00037 0.00000 0.00044 0.00047 1.76430 A11 1.60645 -0.00031 0.00000 0.00496 0.00494 1.61138 A12 1.99875 0.00005 0.00000 -0.00177 -0.00178 1.99696 A13 1.80919 0.00004 0.00000 0.00571 0.00569 1.81488 A14 1.60613 -0.00029 0.00000 0.00509 0.00507 1.61120 A15 1.76351 0.00039 0.00000 0.00058 0.00060 1.76411 A16 2.06945 0.00007 0.00000 0.00299 0.00295 2.07240 A17 2.08803 -0.00020 0.00000 -0.00697 -0.00698 2.08105 A18 1.99872 0.00006 0.00000 -0.00176 -0.00177 1.99695 A19 2.11343 0.00076 0.00000 0.00111 0.00107 2.11450 A20 2.05167 -0.00037 0.00000 0.00088 0.00086 2.05253 A21 2.05148 -0.00039 0.00000 0.00254 0.00252 2.05400 A22 2.07015 0.00012 0.00000 0.00353 0.00354 2.07369 A23 2.08770 -0.00020 0.00000 -0.00331 -0.00332 2.08438 A24 1.99865 0.00008 0.00000 0.00038 0.00038 1.99903 A25 1.80840 0.00004 0.00000 0.00452 0.00450 1.81290 A26 1.76055 0.00048 0.00000 0.00432 0.00434 1.76489 A27 1.60863 -0.00047 0.00000 -0.00919 -0.00918 1.59945 A28 1.80831 0.00006 0.00000 0.00461 0.00459 1.81290 A29 1.60916 -0.00050 0.00000 -0.00976 -0.00974 1.59941 A30 1.76103 0.00044 0.00000 0.00374 0.00375 1.76478 D1 3.06674 0.00000 0.00000 -0.00479 -0.00480 3.06194 D2 0.31845 0.00011 0.00000 -0.01776 -0.01777 0.30068 D3 -0.62169 -0.00003 0.00000 -0.00448 -0.00447 -0.62616 D4 2.91321 0.00008 0.00000 -0.01744 -0.01744 2.89577 D5 -1.12705 0.00052 0.00000 0.01109 0.01109 -1.11596 D6 -3.07186 0.00012 0.00000 0.00991 0.00992 -3.06193 D7 0.61868 0.00021 0.00000 0.02145 0.02146 0.64014 D8 1.62120 0.00041 0.00000 0.02439 0.02438 1.64558 D9 -0.32361 0.00000 0.00000 0.02320 0.02321 -0.30040 D10 -2.91626 0.00010 0.00000 0.03475 0.03475 -2.88151 D11 0.00008 0.00000 0.00000 -0.00016 -0.00016 -0.00008 D12 2.09570 -0.00001 0.00000 0.00554 0.00555 2.10125 D13 -2.17223 0.00004 0.00000 0.00499 0.00500 -2.16723 D14 2.17239 -0.00003 0.00000 -0.00537 -0.00538 2.16701 D15 -2.01518 -0.00004 0.00000 0.00032 0.00033 -2.01485 D16 0.00008 0.00000 0.00000 -0.00022 -0.00022 -0.00014 D17 -2.09539 0.00000 0.00000 -0.00598 -0.00599 -2.10138 D18 0.00023 -0.00001 0.00000 -0.00028 -0.00028 -0.00005 D19 2.01549 0.00003 0.00000 -0.00082 -0.00083 2.01466 D20 1.12702 -0.00053 0.00000 -0.01094 -0.01093 1.11608 D21 -1.62119 -0.00041 0.00000 -0.02429 -0.02428 -1.64548 D22 -0.61840 -0.00023 0.00000 -0.02142 -0.02142 -0.63982 D23 2.91657 -0.00012 0.00000 -0.03477 -0.03477 2.88180 D24 3.07146 -0.00010 0.00000 -0.00956 -0.00958 3.06188 D25 0.32324 0.00001 0.00000 -0.02291 -0.02293 0.30032 D26 0.62209 0.00000 0.00000 0.00394 0.00393 0.62602 D27 -3.06720 0.00003 0.00000 0.00526 0.00527 -3.06194 D28 -2.91284 -0.00011 0.00000 0.01693 0.01693 -2.89591 D29 -0.31895 -0.00009 0.00000 0.01826 0.01827 -0.30068 D30 1.12656 -0.00052 0.00000 -0.01160 -0.01160 1.11497 D31 -1.62173 -0.00041 0.00000 -0.02457 -0.02456 -1.64629 D32 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D33 -2.09707 0.00001 0.00000 -0.00159 -0.00158 -2.09865 D34 2.17056 -0.00001 0.00000 -0.00023 -0.00021 2.17035 D35 -2.17066 0.00002 0.00000 0.00041 0.00040 -2.17026 D36 2.01543 0.00004 0.00000 -0.00118 -0.00119 2.01424 D37 -0.00013 0.00001 0.00000 0.00019 0.00018 0.00005 D38 2.09728 -0.00003 0.00000 0.00144 0.00143 2.09871 D39 0.00018 -0.00001 0.00000 -0.00016 -0.00016 0.00002 D40 -2.01538 -0.00004 0.00000 0.00121 0.00122 -2.01416 D41 -1.12664 0.00052 0.00000 0.01157 0.01157 -1.11507 D42 1.62162 0.00041 0.00000 0.02457 0.02457 1.64619 Item Value Threshold Converged? Maximum Force 0.002305 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.059907 0.001800 NO RMS Displacement 0.012283 0.001200 NO Predicted change in Energy=-8.423325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704619 2.299303 -1.242607 2 6 0 -0.453024 1.014982 -1.684430 3 6 0 -0.625647 -0.074598 -0.851404 4 6 0 0.801964 0.223155 0.682743 5 6 0 1.425274 1.406625 0.333934 6 6 0 0.726931 2.597800 0.295748 7 1 0 -0.491294 3.130622 -1.888231 8 1 0 0.201079 0.896535 -2.532017 9 1 0 2.335372 1.341478 -0.238562 10 1 0 -0.044984 2.769083 1.023251 11 1 0 1.219574 3.487410 -0.049663 12 1 0 -1.518033 2.461958 -0.559703 13 1 0 -0.350921 -1.051828 -1.202363 14 1 0 -1.442469 -0.066751 -0.152995 15 1 0 0.043832 0.243299 1.444219 16 1 0 1.355089 -0.696088 0.631130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381299 0.000000 3 C 2.407214 1.382359 0.000000 4 C 3.207360 2.793832 2.116681 0.000000 5 C 2.796212 2.784813 2.793801 1.382311 0.000000 6 C 2.122492 2.796196 3.207356 2.407142 1.381318 7 H 1.073978 2.125778 3.371424 4.090941 3.403443 8 H 2.109650 1.077165 2.109748 3.339040 3.157930 9 H 3.341718 3.157893 3.338934 2.109689 1.077160 10 H 2.406226 3.251908 3.455144 2.704629 2.119696 11 H 2.556801 3.403373 4.090908 3.371376 2.125824 12 H 1.074457 2.119668 2.704728 3.455185 3.251980 13 H 3.369986 2.124740 1.074070 2.551148 3.399863 14 H 2.707377 2.120010 1.074725 2.412465 3.260658 15 H 3.465020 3.260492 2.412290 1.074716 2.120010 16 H 4.089701 3.399832 2.550975 1.074067 2.124772 6 7 8 9 10 6 C 0.000000 7 H 2.556900 0.000000 8 H 3.341718 2.425899 0.000000 9 H 2.109719 3.729945 3.164350 0.000000 10 H 1.074454 2.967597 4.025781 3.048987 0.000000 11 H 1.073970 2.536671 3.729886 2.426049 1.807275 12 H 2.406266 1.807289 3.048921 4.025834 2.184020 13 H 4.089730 4.240638 2.422562 3.724647 4.432417 14 H 3.465184 3.760183 3.047773 4.032681 3.373200 15 H 2.707265 4.441646 4.032604 3.047770 2.562165 16 H 3.369980 4.939638 3.724740 2.422601 3.757842 11 12 13 14 15 11 H 0.000000 12 H 2.967522 0.000000 13 H 4.939621 3.757906 0.000000 14 H 4.441758 2.562321 1.806385 0.000000 15 H 3.760094 3.373066 2.972807 2.203705 0.000000 16 H 4.240696 4.432400 2.529569 2.972751 1.806366 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.061275 1.203631 0.178090 2 6 0 -1.392406 0.000133 -0.413461 3 6 0 -1.058275 -1.203581 0.178438 4 6 0 1.058406 -1.203465 0.178464 5 6 0 1.392407 0.000196 -0.413505 6 6 0 1.061216 1.203676 0.178094 7 1 0 -1.268442 2.121037 -0.340444 8 1 0 -1.582211 -0.000779 -1.473771 9 1 0 1.582139 -0.000784 -1.473823 10 1 0 1.091956 1.279877 1.249401 11 1 0 1.268230 2.121130 -0.340399 12 1 0 -1.092065 1.279855 1.249398 13 1 0 -1.264766 -2.119599 -0.343003 14 1 0 -1.101894 -1.282447 1.249378 15 1 0 1.101812 -1.282269 1.249408 16 1 0 1.264803 -2.119563 -0.342864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5513631 3.7835947 2.3942451 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2291238704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602670566 A.U. after 14 cycles Convg = 0.1384D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001533380 0.000494190 -0.002677939 2 6 0.000488945 0.001272211 0.000391122 3 6 -0.000490993 -0.002362267 -0.000425797 4 6 0.000776403 -0.002142530 0.000969498 5 6 -0.000580511 0.001088979 -0.000751948 6 6 0.002391754 0.001300744 0.001515760 7 1 -0.000179780 0.000282735 -0.000039178 8 1 0.000187225 0.000290295 0.000981806 9 1 -0.000994998 0.000053760 -0.000290735 10 1 -0.000239775 -0.000295237 -0.000354670 11 1 -0.000023104 0.000315853 0.000121661 12 1 0.000386168 -0.000161193 0.000316656 13 1 -0.000310198 -0.000365533 0.000048122 14 1 0.000712597 0.000395770 0.000608096 15 1 -0.000596591 0.000128248 -0.000793131 16 1 0.000006237 -0.000296024 0.000380676 ------------------------------------------------------------------- Cartesian Forces: Max 0.002677939 RMS 0.000925870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001952042 RMS 0.000536013 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 Eigenvalues --- -0.18331 0.00599 0.01405 0.01613 0.02064 Eigenvalues --- 0.03246 0.04194 0.04640 0.05344 0.06233 Eigenvalues --- 0.06267 0.06485 0.06717 0.06767 0.07223 Eigenvalues --- 0.07889 0.08184 0.08300 0.08395 0.08694 Eigenvalues --- 0.09992 0.10285 0.14920 0.14926 0.16068 Eigenvalues --- 0.16813 0.19290 0.31287 0.36026 0.36028 Eigenvalues --- 0.36028 0.36031 0.36056 0.36059 0.36059 Eigenvalues --- 0.36081 0.36367 0.37972 0.39349 0.39574 Eigenvalues --- 0.41472 0.487291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.18461 -0.00143 -0.00002 0.20069 0.00178 R6 R7 R8 R9 R10 1 -0.58065 0.00043 -0.00101 0.20126 -0.00068 R11 R12 R13 R14 R15 1 0.00091 -0.18373 0.00213 0.00028 -0.00103 R16 A1 A2 A3 A4 1 0.58102 0.03088 0.03495 0.00542 -0.00466 A5 A6 A7 A8 A9 1 -0.00152 0.00907 0.09852 -0.03549 -0.02433 A10 A11 A12 A13 A14 1 0.00622 0.01548 -0.00609 0.09873 0.01631 A15 A16 A17 A18 A19 1 0.00787 -0.02511 -0.03623 -0.00593 -0.00455 A20 A21 A22 A23 A24 1 0.00908 -0.00182 0.03265 0.02872 0.00733 A25 A26 A27 A28 A29 1 -0.09398 -0.01492 -0.02450 -0.09394 -0.02247 A30 D1 D2 D3 D4 1 -0.01187 -0.12008 -0.13054 0.02320 0.01274 D5 D6 D7 D8 D9 1 -0.04705 -0.10639 0.02234 -0.03881 -0.09815 D10 D11 D12 D13 D14 1 0.03059 0.00021 -0.00197 -0.00313 0.00359 D15 D16 D17 D18 D19 1 0.00142 0.00025 0.00185 -0.00032 -0.00149 D20 D21 D22 D23 D24 1 0.04603 0.03836 -0.02420 -0.03187 0.10722 D25 D26 D27 D28 D29 1 0.09955 -0.02029 0.11856 -0.01034 0.12851 D30 D31 D32 D33 D34 1 -0.05039 -0.06086 -0.00043 -0.01111 -0.01197 D35 D36 D37 D38 D39 1 0.01007 -0.00061 -0.00147 0.01203 0.00135 D40 D41 D42 1 0.00049 0.05165 0.06160 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06433 -0.18461 0.00166 -0.18331 2 R2 0.00413 -0.00143 0.00000 0.00599 3 R3 0.00342 -0.00002 -0.00001 0.01405 4 R4 -0.06470 0.20069 0.00029 0.01613 5 R5 0.00000 0.00178 0.00000 0.02064 6 R6 0.57682 -0.58065 0.00085 0.03246 7 R7 -0.00423 0.00043 0.00000 0.04194 8 R8 -0.00351 -0.00101 0.00004 0.04640 9 R9 -0.06487 0.20126 0.00000 0.05344 10 R10 -0.00351 -0.00068 0.00029 0.06233 11 R11 -0.00423 0.00091 -0.00086 0.06267 12 R12 0.06412 -0.18373 -0.00005 0.06485 13 R13 0.00000 0.00213 -0.00009 0.06717 14 R14 0.00342 0.00028 0.00020 0.06767 15 R15 0.00413 -0.00103 0.00050 0.07223 16 R16 -0.58180 0.58102 0.00000 0.07889 17 A1 -0.05445 0.03088 -0.00020 0.08184 18 A2 -0.02880 0.03495 -0.00029 0.08300 19 A3 -0.01208 0.00542 0.00060 0.08395 20 A4 -0.00005 -0.00466 -0.00002 0.08694 21 A5 -0.01000 -0.00152 -0.00001 0.09992 22 A6 0.00950 0.00907 -0.00021 0.10285 23 A7 -0.10674 0.09852 -0.00005 0.14920 24 A8 0.03992 -0.03549 0.00000 0.14926 25 A9 0.01545 -0.02433 0.00003 0.16068 26 A10 -0.03801 0.00622 0.00160 0.16813 27 A11 -0.00116 0.01548 -0.00004 0.19290 28 A12 0.02520 -0.00609 0.00234 0.31287 29 A13 -0.10630 0.09873 -0.00001 0.36026 30 A14 -0.01050 0.01631 -0.00001 0.36028 31 A15 -0.04711 0.00787 0.00000 0.36028 32 A16 0.02278 -0.02511 -0.00026 0.36031 33 A17 0.04715 -0.03623 0.00008 0.36056 34 A18 0.01967 -0.00593 0.00000 0.36059 35 A19 -0.00045 -0.00455 0.00000 0.36059 36 A20 0.00969 0.00908 0.00037 0.36081 37 A21 -0.00983 -0.00182 0.00000 0.36367 38 A22 -0.02132 0.03265 0.00077 0.37972 39 A23 -0.04707 0.02872 0.00013 0.39349 40 A24 -0.01898 0.00733 -0.00327 0.39574 41 A25 0.10952 -0.09398 0.00005 0.41472 42 A26 0.05440 -0.01492 0.00072 0.48729 43 A27 0.01586 -0.02450 0.000001000.00000 44 A28 0.11008 -0.09394 0.000001000.00000 45 A29 0.00734 -0.02247 0.000001000.00000 46 A30 0.04605 -0.01187 0.000001000.00000 47 D1 0.17002 -0.12008 0.000001000.00000 48 D2 0.16965 -0.13054 0.000001000.00000 49 D3 -0.02309 0.02320 0.000001000.00000 50 D4 -0.02347 0.01274 0.000001000.00000 51 D5 0.05792 -0.04705 0.000001000.00000 52 D6 0.16044 -0.10639 0.000001000.00000 53 D7 -0.00249 0.02234 0.000001000.00000 54 D8 0.05422 -0.03881 0.000001000.00000 55 D9 0.15674 -0.09815 0.000001000.00000 56 D10 -0.00619 0.03059 0.000001000.00000 57 D11 -0.00011 0.00021 0.000001000.00000 58 D12 -0.00001 -0.00197 0.000001000.00000 59 D13 0.01124 -0.00313 0.000001000.00000 60 D14 -0.01571 0.00359 0.000001000.00000 61 D15 -0.01562 0.00142 0.000001000.00000 62 D16 -0.00437 0.00025 0.000001000.00000 63 D17 0.00468 0.00185 0.000001000.00000 64 D18 0.00477 -0.00032 0.000001000.00000 65 D19 0.01602 -0.00149 0.000001000.00000 66 D20 -0.05827 0.04603 0.000001000.00000 67 D21 -0.05450 0.03836 0.000001000.00000 68 D22 0.01043 -0.02420 0.000001000.00000 69 D23 0.01420 -0.03187 0.000001000.00000 70 D24 -0.16830 0.10722 0.000001000.00000 71 D25 -0.16452 0.09955 0.000001000.00000 72 D26 0.01620 -0.02029 0.000001000.00000 73 D27 -0.16327 0.11856 0.000001000.00000 74 D28 0.01651 -0.01034 0.000001000.00000 75 D29 -0.16297 0.12851 0.000001000.00000 76 D30 0.05165 -0.05039 0.000001000.00000 77 D31 0.05127 -0.06086 0.000001000.00000 78 D32 0.00007 -0.00043 0.000001000.00000 79 D33 0.00063 -0.01111 0.000001000.00000 80 D34 0.01267 -0.01197 0.000001000.00000 81 D35 -0.00777 0.01007 0.000001000.00000 82 D36 -0.00720 -0.00061 0.000001000.00000 83 D37 0.00484 -0.00147 0.000001000.00000 84 D38 -0.00583 0.01203 0.000001000.00000 85 D39 -0.00526 0.00135 0.000001000.00000 86 D40 0.00677 0.00049 0.000001000.00000 87 D41 -0.05131 0.05165 0.000001000.00000 88 D42 -0.05100 0.06160 0.000001000.00000 RFO step: Lambda0=1.495022846D-05 Lambda=-1.13907624D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00436856 RMS(Int)= 0.00001422 Iteration 2 RMS(Cart)= 0.00001961 RMS(Int)= 0.00000723 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61028 0.00039 0.00000 0.00272 0.00272 2.61300 R2 2.02952 0.00021 0.00000 0.00039 0.00039 2.02991 R3 2.03043 -0.00012 0.00000 -0.00021 -0.00021 2.03022 R4 2.61228 0.00192 0.00000 0.00135 0.00135 2.61363 R5 2.03555 -0.00069 0.00000 -0.00111 -0.00111 2.03444 R6 3.99995 -0.00032 0.00000 0.00493 0.00493 4.00488 R7 2.02970 0.00024 0.00000 0.00038 0.00038 2.03008 R8 2.03094 -0.00014 0.00000 -0.00037 -0.00037 2.03056 R9 2.61219 0.00195 0.00000 0.00141 0.00141 2.61360 R10 2.03092 -0.00014 0.00000 -0.00036 -0.00036 2.03056 R11 2.02969 0.00024 0.00000 0.00038 0.00038 2.03007 R12 2.61031 0.00037 0.00000 0.00267 0.00267 2.61299 R13 2.03554 -0.00069 0.00000 -0.00111 -0.00111 2.03443 R14 2.03042 -0.00011 0.00000 -0.00021 -0.00021 2.03021 R15 2.02951 0.00021 0.00000 0.00040 0.00040 2.02991 R16 4.01093 0.00142 0.00000 -0.00356 -0.00356 4.00737 A1 2.08432 0.00030 0.00000 0.00317 0.00316 2.08748 A2 2.07367 -0.00005 0.00000 -0.00146 -0.00146 2.07220 A3 1.99904 -0.00004 0.00000 0.00022 0.00022 1.99926 A4 2.11457 0.00176 0.00000 0.00453 0.00454 2.11910 A5 2.05391 -0.00089 0.00000 -0.00213 -0.00213 2.05177 A6 2.05255 -0.00077 0.00000 -0.00172 -0.00172 2.05083 A7 1.81488 -0.00041 0.00000 -0.00502 -0.00501 1.80987 A8 2.08093 0.00030 0.00000 0.00443 0.00441 2.08534 A9 2.07232 0.00003 0.00000 0.00015 0.00012 2.07244 A10 1.76430 0.00017 0.00000 -0.00184 -0.00183 1.76247 A11 1.61138 -0.00035 0.00000 -0.00431 -0.00431 1.60707 A12 1.99696 -0.00002 0.00000 0.00131 0.00130 1.99826 A13 1.81488 -0.00042 0.00000 -0.00504 -0.00503 1.80985 A14 1.61120 -0.00034 0.00000 -0.00431 -0.00431 1.60689 A15 1.76411 0.00018 0.00000 -0.00185 -0.00184 1.76226 A16 2.07240 0.00002 0.00000 0.00016 0.00013 2.07253 A17 2.08105 0.00030 0.00000 0.00447 0.00445 2.08550 A18 1.99695 -0.00002 0.00000 0.00129 0.00127 1.99822 A19 2.11450 0.00176 0.00000 0.00453 0.00453 2.11903 A20 2.05253 -0.00076 0.00000 -0.00166 -0.00166 2.05087 A21 2.05400 -0.00090 0.00000 -0.00218 -0.00218 2.05181 A22 2.07369 -0.00005 0.00000 -0.00156 -0.00157 2.07212 A23 2.08438 0.00029 0.00000 0.00311 0.00310 2.08748 A24 1.99903 -0.00003 0.00000 0.00028 0.00028 1.99931 A25 1.81290 -0.00061 0.00000 -0.00347 -0.00347 1.80943 A26 1.76489 0.00025 0.00000 -0.00064 -0.00064 1.76425 A27 1.59945 -0.00005 0.00000 0.00033 0.00033 1.59978 A28 1.81290 -0.00061 0.00000 -0.00348 -0.00347 1.80943 A29 1.59941 -0.00005 0.00000 0.00043 0.00042 1.59983 A30 1.76478 0.00026 0.00000 -0.00052 -0.00052 1.76426 D1 3.06194 0.00005 0.00000 0.00503 0.00503 3.06697 D2 0.30068 -0.00004 0.00000 0.00346 0.00346 0.30414 D3 -0.62616 0.00047 0.00000 0.00892 0.00892 -0.61724 D4 2.89577 0.00037 0.00000 0.00735 0.00735 2.90312 D5 -1.11596 -0.00012 0.00000 -0.00588 -0.00589 -1.12185 D6 -3.06193 -0.00019 0.00000 -0.00225 -0.00224 -3.06418 D7 0.64014 -0.00078 0.00000 -0.01401 -0.01401 0.62612 D8 1.64558 -0.00005 0.00000 -0.00440 -0.00440 1.64118 D9 -0.30040 -0.00012 0.00000 -0.00076 -0.00075 -0.30115 D10 -2.88151 -0.00071 0.00000 -0.01252 -0.01252 -2.89404 D11 -0.00008 0.00000 0.00000 -0.00005 -0.00005 -0.00014 D12 2.10125 -0.00016 0.00000 -0.00221 -0.00220 2.09905 D13 -2.16723 -0.00023 0.00000 -0.00215 -0.00215 -2.16938 D14 2.16701 0.00024 0.00000 0.00202 0.00202 2.16903 D15 -2.01485 0.00008 0.00000 -0.00013 -0.00013 -2.01497 D16 -0.00014 0.00000 0.00000 -0.00008 -0.00008 -0.00022 D17 -2.10138 0.00016 0.00000 0.00210 0.00209 -2.09929 D18 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D19 2.01466 -0.00008 0.00000 0.00000 0.00000 2.01465 D20 1.11608 0.00012 0.00000 0.00596 0.00597 1.12205 D21 -1.64548 0.00005 0.00000 0.00445 0.00445 -1.64103 D22 -0.63982 0.00077 0.00000 0.01409 0.01410 -0.62572 D23 2.88180 0.00070 0.00000 0.01258 0.01258 2.89439 D24 3.06188 0.00019 0.00000 0.00231 0.00230 3.06418 D25 0.30032 0.00013 0.00000 0.00079 0.00078 0.30110 D26 0.62602 -0.00046 0.00000 -0.00881 -0.00881 0.61722 D27 -3.06194 -0.00005 0.00000 -0.00511 -0.00511 -3.06704 D28 -2.89591 -0.00037 0.00000 -0.00718 -0.00718 -2.90309 D29 -0.30068 0.00004 0.00000 -0.00348 -0.00348 -0.30416 D30 1.11497 0.00003 0.00000 0.00673 0.00673 1.12170 D31 -1.64629 -0.00007 0.00000 0.00515 0.00516 -1.64113 D32 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D33 -2.09865 0.00017 0.00000 0.00207 0.00207 -2.09658 D34 2.17035 0.00019 0.00000 0.00175 0.00176 2.17210 D35 -2.17026 -0.00019 0.00000 -0.00186 -0.00186 -2.17213 D36 2.01424 -0.00002 0.00000 0.00026 0.00026 2.01449 D37 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D38 2.09871 -0.00017 0.00000 -0.00209 -0.00209 2.09662 D39 0.00002 0.00000 0.00000 0.00003 0.00003 0.00006 D40 -2.01416 0.00002 0.00000 -0.00029 -0.00028 -2.01445 D41 -1.11507 -0.00002 0.00000 -0.00669 -0.00669 -1.12176 D42 1.64619 0.00007 0.00000 -0.00506 -0.00507 1.64112 Item Value Threshold Converged? Maximum Force 0.001952 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.018251 0.001800 NO RMS Displacement 0.004370 0.001200 NO Predicted change in Energy=-4.957661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704049 2.301873 -1.242359 2 6 0 -0.449041 1.015595 -1.681020 3 6 0 -0.626339 -0.077236 -0.852060 4 6 0 0.802986 0.220914 0.684014 5 6 0 1.422162 1.405794 0.329709 6 6 0 0.726268 2.600134 0.294590 7 1 0 -0.491158 3.134352 -1.886970 8 1 0 0.210143 0.898365 -2.524082 9 1 0 2.328074 1.339960 -0.248220 10 1 0 -0.045268 2.769761 1.022719 11 1 0 1.217754 3.490696 -0.050667 12 1 0 -1.517625 2.462795 -0.559413 13 1 0 -0.351127 -1.055404 -1.200644 14 1 0 -1.440191 -0.066990 -0.150525 15 1 0 0.041560 0.242208 1.441892 16 1 0 1.353975 -0.699830 0.632085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382738 0.000000 3 C 2.412163 1.383072 0.000000 4 C 3.211302 2.791501 2.119289 0.000000 5 C 2.791976 2.774290 2.791471 1.383058 0.000000 6 C 2.120609 2.791980 3.211333 2.412099 1.382732 7 H 1.074182 2.129160 3.376923 4.095472 3.400349 8 H 2.109122 1.076579 2.108829 3.332009 3.141751 9 H 3.332771 3.141735 3.331910 2.108843 1.076575 10 H 2.404889 3.248127 3.458009 2.707559 2.119910 11 H 2.554752 3.400350 4.095491 3.376872 2.129151 12 H 1.074346 2.119967 2.707728 3.457944 3.248097 13 H 3.376033 2.128235 1.074274 2.552039 3.397650 14 H 2.710262 2.120562 1.074529 2.410641 3.254655 15 H 3.464586 3.254442 2.410467 1.074524 2.120600 16 H 4.093803 3.397647 2.551853 1.074269 2.128316 6 7 8 9 10 6 C 0.000000 7 H 2.554745 0.000000 8 H 3.332765 2.428451 0.000000 9 H 2.109138 3.722017 3.140093 0.000000 10 H 1.074343 2.966148 4.018352 3.048339 0.000000 11 H 1.074180 2.533648 3.721995 2.428477 1.807520 12 H 2.404837 1.807494 3.048369 4.018333 2.182935 13 H 4.093832 4.247906 2.425639 3.717929 4.434949 14 H 3.464856 3.763575 3.047833 4.023540 3.371865 15 H 2.710155 4.441802 4.023421 3.047898 2.563546 16 H 3.376044 4.944806 3.718060 2.425809 3.761453 11 12 13 14 15 11 H 0.000000 12 H 2.966092 0.000000 13 H 4.944780 3.761597 0.000000 14 H 4.442046 2.563786 1.807144 0.000000 15 H 3.763487 3.371541 2.970016 2.197040 0.000000 16 H 4.247965 4.434856 2.528379 2.969904 1.807112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.060155 1.206278 0.178215 2 6 0 -1.387153 0.000272 -0.413886 3 6 0 -1.059764 -1.205885 0.178473 4 6 0 1.059525 -1.206069 0.178553 5 6 0 1.387137 -0.000055 -0.413943 6 6 0 1.060454 1.206030 0.178160 7 1 0 -1.266576 2.124703 -0.339233 8 1 0 -1.570085 -0.000319 -1.474809 9 1 0 1.570008 -0.000744 -1.474872 10 1 0 1.091684 1.280494 1.249463 11 1 0 1.267072 2.124398 -0.339308 12 1 0 -1.091251 1.280810 1.249521 13 1 0 -1.264480 -2.123201 -0.341803 14 1 0 -1.098785 -1.282964 1.249523 15 1 0 1.098255 -1.283044 1.249616 16 1 0 1.263899 -2.123566 -0.341528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362389 3.7956299 2.3951700 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2070621966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602726077 A.U. after 10 cycles Convg = 0.7441D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000898414 -0.000851047 -0.001668651 2 6 -0.000820788 0.000493952 0.000171900 3 6 -0.000505500 -0.000292537 -0.001143507 4 6 0.001097306 0.000018901 0.000586324 5 6 -0.000334065 0.000589795 0.000705798 6 6 0.001717389 -0.000308505 0.001135408 7 1 -0.000121013 -0.000174888 -0.000144421 8 1 0.000287929 0.000169807 0.000463045 9 1 -0.000456843 0.000011812 -0.000337460 10 1 -0.000093865 -0.000083246 -0.000059129 11 1 0.000160230 -0.000112671 0.000160837 12 1 0.000063471 -0.000059232 0.000109169 13 1 -0.000283486 0.000083963 -0.000192502 14 1 0.000381873 0.000238859 0.000366746 15 1 -0.000356885 0.000093803 -0.000426296 16 1 0.000162662 0.000181233 0.000272740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717389 RMS 0.000567940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001790408 RMS 0.000303249 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 Eigenvalues --- -0.17715 0.00600 0.00880 0.01413 0.01906 Eigenvalues --- 0.02063 0.04170 0.04563 0.05334 0.06198 Eigenvalues --- 0.06254 0.06476 0.06688 0.06759 0.07237 Eigenvalues --- 0.07889 0.08147 0.08190 0.08314 0.08689 Eigenvalues --- 0.09936 0.10298 0.14938 0.14944 0.16006 Eigenvalues --- 0.18483 0.19289 0.28639 0.36025 0.36028 Eigenvalues --- 0.36028 0.36030 0.36055 0.36059 0.36059 Eigenvalues --- 0.36111 0.36367 0.37876 0.38459 0.39323 Eigenvalues --- 0.41474 0.490231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.18049 -0.00071 -0.00089 0.20373 0.00093 R6 R7 R8 R9 R10 1 -0.56913 0.00152 -0.00099 0.20445 -0.00066 R11 R12 R13 R14 R15 1 0.00199 -0.17984 0.00127 -0.00062 -0.00033 R16 A1 A2 A3 A4 1 0.59186 0.03900 0.03507 0.00758 0.00572 A5 A6 A7 A8 A9 1 -0.00280 0.00657 0.08762 -0.02874 -0.02119 A10 A11 A12 A13 A14 1 -0.00253 0.01413 -0.00343 0.08783 0.01494 A15 A16 A17 A18 A19 1 -0.00081 -0.02201 -0.02934 -0.00340 0.00567 A20 A21 A22 A23 A24 1 0.00682 -0.00312 0.03277 0.03707 0.00958 A25 A26 A27 A28 A29 1 -0.10519 -0.01654 -0.03293 -0.10500 -0.03128 A30 D1 D2 D3 D4 1 -0.01383 -0.10905 -0.13846 0.05706 0.02766 D5 D6 D7 D8 D9 1 -0.06405 -0.10853 -0.00190 -0.03661 -0.08109 D10 D11 D12 D13 D14 1 0.02554 -0.00013 -0.00244 -0.00258 0.00217 D15 D16 D17 D18 D19 1 -0.00014 -0.00027 0.00159 -0.00072 -0.00086 D20 D21 D22 D23 D24 1 0.06338 0.03637 0.00041 -0.02660 0.10987 D25 D26 D27 D28 D29 1 0.08286 -0.05434 0.10787 -0.02525 0.13696 D30 D31 D32 D33 D34 1 -0.03304 -0.06244 -0.00056 -0.00710 -0.00798 D35 D36 D37 D38 D39 1 0.00596 -0.00058 -0.00146 0.00785 0.00131 D40 D41 D42 1 0.00043 0.03444 0.06353 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06442 -0.18049 0.00071 -0.17715 2 R2 0.00414 -0.00071 -0.00006 0.00600 3 R3 0.00343 -0.00089 -0.00084 0.00880 4 R4 -0.06466 0.20373 0.00000 0.01413 5 R5 0.00000 0.00093 -0.00047 0.01906 6 R6 0.57733 -0.56913 -0.00001 0.02063 7 R7 -0.00421 0.00152 0.00000 0.04170 8 R8 -0.00350 -0.00099 0.00000 0.04563 9 R9 -0.06483 0.20445 0.00000 0.05334 10 R10 -0.00350 -0.00066 0.00009 0.06198 11 R11 -0.00421 0.00199 -0.00002 0.06254 12 R12 0.06420 -0.17984 0.00001 0.06476 13 R13 0.00000 0.00127 -0.00003 0.06688 14 R14 0.00343 -0.00062 0.00008 0.06759 15 R15 0.00414 -0.00033 0.00005 0.07237 16 R16 -0.58128 0.59186 -0.00001 0.07889 17 A1 -0.05412 0.03900 -0.00002 0.08147 18 A2 -0.02854 0.03507 -0.00022 0.08190 19 A3 -0.01190 0.00758 -0.00007 0.08314 20 A4 0.00004 0.00572 0.00000 0.08689 21 A5 -0.01001 -0.00280 0.00005 0.09936 22 A6 0.00956 0.00657 0.00013 0.10298 23 A7 -0.10703 0.08762 0.00000 0.14938 24 A8 0.03939 -0.02874 0.00000 0.14944 25 A9 0.01467 -0.02119 -0.00001 0.16006 26 A10 -0.03778 -0.00253 -0.00087 0.18483 27 A11 -0.00088 0.01413 0.00006 0.19289 28 A12 0.02475 -0.00343 0.00132 0.28639 29 A13 -0.10658 0.08783 -0.00004 0.36025 30 A14 -0.01016 0.01494 0.00000 0.36028 31 A15 -0.04681 -0.00081 0.00000 0.36028 32 A16 0.02190 -0.02201 -0.00002 0.36030 33 A17 0.04653 -0.02934 -0.00001 0.36055 34 A18 0.01914 -0.00340 0.00000 0.36059 35 A19 -0.00036 0.00567 0.00000 0.36059 36 A20 0.00975 0.00682 -0.00012 0.36111 37 A21 -0.00984 -0.00312 0.00000 0.36367 38 A22 -0.02109 0.03277 0.00043 0.37876 39 A23 -0.04676 0.03707 -0.00059 0.38459 40 A24 -0.01885 0.00958 0.00001 0.39323 41 A25 0.10904 -0.10519 -0.00001 0.41474 42 A26 0.05431 -0.01654 -0.00187 0.49023 43 A27 0.01625 -0.03293 0.000001000.00000 44 A28 0.10961 -0.10500 0.000001000.00000 45 A29 0.00774 -0.03128 0.000001000.00000 46 A30 0.04597 -0.01383 0.000001000.00000 47 D1 0.17078 -0.10905 0.000001000.00000 48 D2 0.17004 -0.13846 0.000001000.00000 49 D3 -0.02252 0.05706 0.000001000.00000 50 D4 -0.02327 0.02766 0.000001000.00000 51 D5 0.05699 -0.06405 0.000001000.00000 52 D6 0.16018 -0.10853 0.000001000.00000 53 D7 -0.00329 -0.00190 0.000001000.00000 54 D8 0.05368 -0.03661 0.000001000.00000 55 D9 0.15687 -0.08109 0.000001000.00000 56 D10 -0.00660 0.02554 0.000001000.00000 57 D11 -0.00011 -0.00013 0.000001000.00000 58 D12 0.00010 -0.00244 0.000001000.00000 59 D13 0.01121 -0.00258 0.000001000.00000 60 D14 -0.01566 0.00217 0.000001000.00000 61 D15 -0.01546 -0.00014 0.000001000.00000 62 D16 -0.00435 -0.00027 0.000001000.00000 63 D17 0.00455 0.00159 0.000001000.00000 64 D18 0.00475 -0.00072 0.000001000.00000 65 D19 0.01586 -0.00086 0.000001000.00000 66 D20 -0.05735 0.06338 0.000001000.00000 67 D21 -0.05395 0.03637 0.000001000.00000 68 D22 0.01122 0.00041 0.000001000.00000 69 D23 0.01462 -0.02660 0.000001000.00000 70 D24 -0.16804 0.10987 0.000001000.00000 71 D25 -0.16465 0.08286 0.000001000.00000 72 D26 0.01560 -0.05434 0.000001000.00000 73 D27 -0.16400 0.10787 0.000001000.00000 74 D28 0.01627 -0.02525 0.000001000.00000 75 D29 -0.16333 0.13696 0.000001000.00000 76 D30 0.05224 -0.03304 0.000001000.00000 77 D31 0.05150 -0.06244 0.000001000.00000 78 D32 0.00007 -0.00056 0.000001000.00000 79 D33 0.00062 -0.00710 0.000001000.00000 80 D34 0.01243 -0.00798 0.000001000.00000 81 D35 -0.00751 0.00596 0.000001000.00000 82 D36 -0.00696 -0.00058 0.000001000.00000 83 D37 0.00485 -0.00146 0.000001000.00000 84 D38 -0.00584 0.00785 0.000001000.00000 85 D39 -0.00528 0.00131 0.000001000.00000 86 D40 0.00653 0.00043 0.000001000.00000 87 D41 -0.05189 0.03444 0.000001000.00000 88 D42 -0.05123 0.06353 0.000001000.00000 RFO step: Lambda0=2.854391459D-06 Lambda=-1.10096342D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00921508 RMS(Int)= 0.00007314 Iteration 2 RMS(Cart)= 0.00008519 RMS(Int)= 0.00003262 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61300 -0.00095 0.00000 -0.00280 -0.00280 2.61019 R2 2.02991 -0.00007 0.00000 -0.00087 -0.00087 2.02904 R3 2.03022 0.00001 0.00000 0.00023 0.00023 2.03045 R4 2.61363 -0.00031 0.00000 -0.00402 -0.00402 2.60960 R5 2.03444 -0.00020 0.00000 0.00097 0.00097 2.03541 R6 4.00488 0.00102 0.00000 0.02931 0.02931 4.03418 R7 2.03008 -0.00009 0.00000 -0.00114 -0.00114 2.02894 R8 2.03056 -0.00005 0.00000 -0.00044 -0.00044 2.03012 R9 2.61360 -0.00031 0.00000 -0.00411 -0.00411 2.60949 R10 2.03056 -0.00005 0.00000 -0.00044 -0.00044 2.03012 R11 2.03007 -0.00009 0.00000 -0.00113 -0.00113 2.02894 R12 2.61299 -0.00094 0.00000 -0.00265 -0.00265 2.61033 R13 2.03443 -0.00020 0.00000 0.00098 0.00098 2.03541 R14 2.03021 0.00001 0.00000 0.00024 0.00024 2.03046 R15 2.02991 -0.00007 0.00000 -0.00086 -0.00086 2.02904 R16 4.00737 0.00179 0.00000 0.02199 0.02199 4.02936 A1 2.08748 -0.00011 0.00000 0.00192 0.00190 2.08938 A2 2.07220 0.00002 0.00000 0.00040 0.00039 2.07260 A3 1.99926 0.00006 0.00000 0.00282 0.00281 2.00207 A4 2.11910 0.00026 0.00000 -0.00563 -0.00567 2.11343 A5 2.05177 -0.00019 0.00000 0.00281 0.00282 2.05459 A6 2.05083 -0.00012 0.00000 0.00369 0.00371 2.05454 A7 1.80987 0.00006 0.00000 -0.00746 -0.00754 1.80233 A8 2.08534 -0.00009 0.00000 0.00415 0.00410 2.08943 A9 2.07244 0.00005 0.00000 0.00160 0.00151 2.07395 A10 1.76247 0.00023 0.00000 -0.00488 -0.00482 1.75765 A11 1.60707 -0.00039 0.00000 -0.00884 -0.00883 1.59825 A12 1.99826 0.00008 0.00000 0.00543 0.00534 2.00360 A13 1.80985 0.00006 0.00000 -0.00744 -0.00751 1.80234 A14 1.60689 -0.00037 0.00000 -0.00890 -0.00889 1.59800 A15 1.76226 0.00024 0.00000 -0.00503 -0.00497 1.75729 A16 2.07253 0.00004 0.00000 0.00149 0.00140 2.07393 A17 2.08550 -0.00009 0.00000 0.00438 0.00432 2.08982 A18 1.99822 0.00009 0.00000 0.00539 0.00530 2.00352 A19 2.11903 0.00027 0.00000 -0.00572 -0.00576 2.11328 A20 2.05087 -0.00012 0.00000 0.00370 0.00372 2.05460 A21 2.05181 -0.00019 0.00000 0.00291 0.00293 2.05474 A22 2.07212 0.00002 0.00000 0.00024 0.00024 2.07236 A23 2.08748 -0.00011 0.00000 0.00180 0.00178 2.08926 A24 1.99931 0.00006 0.00000 0.00287 0.00286 2.00217 A25 1.80943 -0.00003 0.00000 -0.00616 -0.00624 1.80319 A26 1.76425 0.00024 0.00000 -0.00403 -0.00399 1.76026 A27 1.59978 -0.00013 0.00000 0.00070 0.00072 1.60050 A28 1.80943 -0.00003 0.00000 -0.00611 -0.00618 1.80324 A29 1.59983 -0.00014 0.00000 0.00076 0.00078 1.60061 A30 1.76426 0.00024 0.00000 -0.00371 -0.00368 1.76059 D1 3.06697 0.00002 0.00000 0.00966 0.00963 3.07660 D2 0.30414 0.00016 0.00000 0.00623 0.00622 0.31036 D3 -0.61724 -0.00004 0.00000 0.02082 0.02082 -0.59642 D4 2.90312 0.00011 0.00000 0.01739 0.01742 2.92053 D5 -1.12185 0.00016 0.00000 -0.01678 -0.01675 -1.13860 D6 -3.06418 -0.00013 0.00000 -0.00746 -0.00741 -3.07159 D7 0.62612 -0.00024 0.00000 -0.03124 -0.03126 0.59487 D8 1.64118 0.00000 0.00000 -0.01353 -0.01353 1.62765 D9 -0.30115 -0.00029 0.00000 -0.00422 -0.00419 -0.30534 D10 -2.89404 -0.00041 0.00000 -0.02800 -0.02804 -2.92207 D11 -0.00014 0.00000 0.00000 -0.00074 -0.00074 -0.00087 D12 2.09905 -0.00006 0.00000 -0.00324 -0.00323 2.09582 D13 -2.16938 -0.00002 0.00000 -0.00044 -0.00044 -2.16982 D14 2.16903 0.00003 0.00000 -0.00123 -0.00123 2.16780 D15 -2.01497 -0.00003 0.00000 -0.00374 -0.00373 -2.01870 D16 -0.00022 0.00001 0.00000 -0.00093 -0.00093 -0.00115 D17 -2.09929 0.00006 0.00000 0.00165 0.00163 -2.09766 D18 -0.00010 0.00000 0.00000 -0.00086 -0.00086 -0.00097 D19 2.01465 0.00003 0.00000 0.00194 0.00193 2.01658 D20 1.12205 -0.00016 0.00000 0.01744 0.01741 1.13946 D21 -1.64103 0.00000 0.00000 0.01408 0.01407 -1.62695 D22 -0.62572 0.00023 0.00000 0.03200 0.03202 -0.59371 D23 2.89439 0.00039 0.00000 0.02865 0.02868 2.92307 D24 3.06418 0.00013 0.00000 0.00806 0.00800 3.07218 D25 0.30110 0.00030 0.00000 0.00470 0.00467 0.30577 D26 0.61722 0.00004 0.00000 -0.02010 -0.02010 0.59712 D27 -3.06704 -0.00001 0.00000 -0.00936 -0.00933 -3.07637 D28 -2.90309 -0.00011 0.00000 -0.01657 -0.01659 -2.91968 D29 -0.30416 -0.00016 0.00000 -0.00584 -0.00583 -0.30999 D30 1.12170 -0.00021 0.00000 0.01811 0.01809 1.13979 D31 -1.64113 -0.00006 0.00000 0.01468 0.01468 -1.62645 D32 -0.00001 0.00000 0.00000 -0.00067 -0.00066 -0.00068 D33 -2.09658 0.00002 0.00000 -0.00008 -0.00007 -2.09665 D34 2.17210 -0.00003 0.00000 -0.00274 -0.00273 2.16938 D35 -2.17213 0.00003 0.00000 0.00144 0.00142 -2.17070 D36 2.01449 0.00006 0.00000 0.00202 0.00202 2.01651 D37 -0.00001 0.00000 0.00000 -0.00064 -0.00064 -0.00065 D38 2.09662 -0.00003 0.00000 -0.00112 -0.00112 2.09550 D39 0.00006 0.00000 0.00000 -0.00053 -0.00053 -0.00047 D40 -2.01445 -0.00006 0.00000 -0.00319 -0.00319 -2.01763 D41 -1.12176 0.00021 0.00000 -0.01743 -0.01741 -1.13918 D42 1.64112 0.00006 0.00000 -0.01391 -0.01391 1.62721 Item Value Threshold Converged? Maximum Force 0.001790 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.038088 0.001800 NO RMS Displacement 0.009225 0.001200 NO Predicted change in Energy=-5.404407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709148 2.297427 -1.244786 2 6 0 -0.441945 1.015288 -1.683631 3 6 0 -0.632009 -0.075175 -0.857939 4 6 0 0.807332 0.225470 0.689727 5 6 0 1.425469 1.404530 0.322906 6 6 0 0.729504 2.597502 0.300113 7 1 0 -0.496979 3.133726 -1.883898 8 1 0 0.229989 0.901052 -2.517647 9 1 0 2.323194 1.336693 -0.268375 10 1 0 -0.041442 2.759870 1.030709 11 1 0 1.215209 3.490334 -0.046039 12 1 0 -1.523241 2.450299 -0.560416 13 1 0 -0.356543 -1.055312 -1.198850 14 1 0 -1.440434 -0.054780 -0.150731 15 1 0 0.038403 0.255159 1.439374 16 1 0 1.350764 -0.699098 0.638531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381254 0.000000 3 C 2.405170 1.380943 0.000000 4 C 3.214819 2.795950 2.134798 0.000000 5 C 2.794909 2.768562 2.795915 1.380882 0.000000 6 C 2.132247 2.794805 3.215277 2.405077 1.381329 7 H 1.073720 2.128594 3.371627 4.096673 3.399398 8 H 2.109981 1.077092 2.109666 3.328211 3.122724 9 H 3.327384 3.122858 3.327790 2.109648 1.077091 10 H 2.416104 3.251402 3.457347 2.694415 2.118906 11 H 2.561869 3.399077 4.096859 3.371506 2.128594 12 H 1.074467 2.118978 2.694593 3.456052 3.250966 13 H 3.371542 2.128307 1.073671 2.561587 3.397371 14 H 2.695295 2.119389 1.074295 2.416063 3.250741 15 H 3.454621 3.249876 2.415827 1.074292 2.119318 16 H 4.095032 3.397847 2.561268 1.073669 2.128485 6 7 8 9 10 6 C 0.000000 7 H 2.561581 0.000000 8 H 3.326745 2.432068 0.000000 9 H 2.110135 3.713841 3.103307 0.000000 10 H 1.074472 2.973586 4.014936 3.050338 0.000000 11 H 1.073723 2.537023 3.712666 2.432126 1.808905 12 H 2.415996 1.808836 3.050366 4.015030 2.196188 13 H 4.095050 4.247004 2.431174 3.710588 4.430106 14 H 3.456370 3.749739 3.050610 4.014341 3.357862 15 H 2.694829 4.429099 4.013963 3.050638 2.539087 16 H 3.371656 4.946448 3.711884 2.431572 3.749201 11 12 13 14 15 11 H 0.000000 12 H 2.974116 0.000000 13 H 4.945935 3.749411 0.000000 14 H 4.430715 2.539709 1.809540 0.000000 15 H 3.749358 3.355075 2.972127 2.193503 0.000000 16 H 4.247159 4.429005 2.533329 2.971341 1.809488 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.065307 1.203215 0.180690 2 6 0 -1.384278 0.000944 -0.419864 3 6 0 -1.068215 -1.201953 0.180256 4 6 0 1.066583 -1.203049 0.180983 5 6 0 1.384283 -0.001055 -0.419941 6 6 0 1.066940 1.202027 0.180024 7 1 0 -1.267170 2.124516 -0.332466 8 1 0 -1.551604 0.001241 -1.483880 9 1 0 1.551701 -0.001675 -1.483941 10 1 0 1.099343 1.269181 1.251906 11 1 0 1.269852 2.122715 -0.333825 12 1 0 -1.096845 1.269897 1.252622 13 1 0 -1.267969 -2.122487 -0.334996 14 1 0 -1.098100 -1.269811 1.251990 15 1 0 1.095403 -1.269902 1.252806 16 1 0 1.265359 -2.124441 -0.333109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5491923 3.7772122 2.3963961 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2057150938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602733249 A.U. after 11 cycles Convg = 0.3097D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000524803 0.001170001 -0.000522930 2 6 -0.001395864 -0.000523504 0.000311877 3 6 0.000516554 -0.000808760 -0.001031420 4 6 0.001148291 -0.000729735 -0.000295545 5 6 -0.000335524 -0.000245495 0.001457568 6 6 0.000386646 0.001061251 -0.000700766 7 1 -0.000126423 0.000148473 -0.000180900 8 1 -0.000589807 0.000057645 0.000479212 9 1 -0.000535438 0.000073871 0.000540076 10 1 0.000180334 0.000092074 -0.000043967 11 1 0.000123178 0.000208182 0.000101265 12 1 0.000019830 0.000040379 -0.000205687 13 1 -0.000281379 -0.000249214 -0.000143798 14 1 -0.000024216 -0.000104036 -0.000169832 15 1 0.000204386 -0.000052318 0.000080932 16 1 0.000184629 -0.000138812 0.000323913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457568 RMS 0.000540599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001815779 RMS 0.000471056 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 Eigenvalues --- -0.17755 0.00601 0.01427 0.01484 0.02063 Eigenvalues --- 0.02154 0.04161 0.04556 0.05319 0.06220 Eigenvalues --- 0.06276 0.06464 0.06641 0.06748 0.07252 Eigenvalues --- 0.07894 0.08120 0.08154 0.08294 0.08675 Eigenvalues --- 0.09870 0.10230 0.14942 0.14944 0.15903 Eigenvalues --- 0.18102 0.19191 0.27543 0.36025 0.36028 Eigenvalues --- 0.36028 0.36033 0.36055 0.36059 0.36059 Eigenvalues --- 0.36114 0.36367 0.37881 0.38261 0.39338 Eigenvalues --- 0.41440 0.482251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18049 0.00060 0.00102 -0.20494 -0.00111 R6 R7 R8 R9 R10 1 0.58083 -0.00189 0.00059 -0.20569 0.00027 R11 R12 R13 R14 R15 1 -0.00235 0.17988 -0.00145 0.00075 0.00023 R16 A1 A2 A3 A4 1 -0.57945 -0.03732 -0.03409 -0.00626 -0.00446 A5 A6 A7 A8 A9 1 0.00267 -0.00609 -0.09112 0.02970 0.02088 A10 A11 A12 A13 A14 1 0.00216 -0.01873 0.00476 -0.09129 -0.01942 A15 A16 A17 A18 A19 1 0.00049 0.02150 0.03034 0.00470 -0.00455 A20 A21 A22 A23 A24 1 -0.00625 0.00304 -0.03185 -0.03542 -0.00828 A25 A26 A27 A28 A29 1 0.10241 0.01487 0.03293 0.10221 0.03120 A30 D1 D2 D3 D4 1 0.01226 0.11287 0.13754 -0.04872 -0.02404 D5 D6 D7 D8 D9 1 0.05912 0.10627 -0.01061 0.03626 0.08341 D10 D11 D12 D13 D14 1 -0.03347 -0.00018 0.00123 0.00180 -0.00212 D15 D16 D17 D18 D19 1 -0.00071 -0.00015 -0.00116 0.00026 0.00082 D20 D21 D22 D23 D24 1 -0.05815 -0.03574 0.01229 0.03470 -0.10724 D25 D26 D27 D28 D29 1 -0.08483 0.04618 -0.11144 0.02184 -0.13577 D30 D31 D32 D33 D34 1 0.04010 0.06478 0.00022 0.00679 0.00666 D35 D36 D37 D38 D39 1 -0.00525 0.00132 0.00119 -0.00815 -0.00158 D40 D41 D42 1 -0.00171 -0.04117 -0.06551 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.18049 0.00060 -0.17755 2 R2 0.00414 0.00060 -0.00001 0.00601 3 R3 0.00343 0.00102 0.00000 0.01427 4 R4 -0.06477 -0.20494 0.00004 0.01484 5 R5 0.00000 -0.00111 -0.00001 0.02063 6 R6 0.57723 0.58083 -0.00106 0.02154 7 R7 -0.00421 -0.00189 0.00000 0.04161 8 R8 -0.00350 0.00059 -0.00046 0.04556 9 R9 -0.06495 -0.20569 0.00001 0.05319 10 R10 -0.00350 0.00027 -0.00016 0.06220 11 R11 -0.00421 -0.00235 0.00002 0.06276 12 R12 0.06438 0.17988 -0.00003 0.06464 13 R13 0.00000 -0.00145 0.00005 0.06641 14 R14 0.00343 0.00075 -0.00035 0.06748 15 R15 0.00414 0.00023 0.00015 0.07252 16 R16 -0.58018 -0.57945 0.00000 0.07894 17 A1 -0.05312 -0.03732 0.00039 0.08120 18 A2 -0.02799 -0.03409 -0.00001 0.08154 19 A3 -0.01146 -0.00626 -0.00007 0.08294 20 A4 0.00012 -0.00446 0.00000 0.08675 21 A5 -0.01030 0.00267 0.00005 0.09870 22 A6 0.00987 -0.00609 0.00009 0.10230 23 A7 -0.10734 -0.09112 -0.00003 0.14942 24 A8 0.03818 0.02970 0.00001 0.14944 25 A9 0.01327 0.02088 -0.00001 0.15903 26 A10 -0.03705 0.00216 -0.00032 0.18102 27 A11 -0.00113 -0.01873 0.00000 0.19191 28 A12 0.02393 0.00476 0.00332 0.27543 29 A13 -0.10687 -0.09129 0.00000 0.36025 30 A14 -0.01031 -0.01942 0.00000 0.36028 31 A15 -0.04596 0.00049 0.00000 0.36028 32 A16 0.02032 0.02150 -0.00018 0.36033 33 A17 0.04519 0.03034 0.00003 0.36055 34 A18 0.01814 0.00470 0.00000 0.36059 35 A19 -0.00038 -0.00455 0.00000 0.36059 36 A20 0.01010 -0.00625 0.00028 0.36114 37 A21 -0.01008 0.00304 0.00000 0.36367 38 A22 -0.02062 -0.03185 -0.00002 0.37881 39 A23 -0.04582 -0.03542 -0.00234 0.38261 40 A24 -0.01851 -0.00828 -0.00003 0.39338 41 A25 0.10874 0.10241 0.00004 0.41440 42 A26 0.05375 0.01487 0.00090 0.48225 43 A27 0.01691 0.03293 0.000001000.00000 44 A28 0.10931 0.10221 0.000001000.00000 45 A29 0.00844 0.03120 0.000001000.00000 46 A30 0.04545 0.01226 0.000001000.00000 47 D1 0.17184 0.11287 0.000001000.00000 48 D2 0.17073 0.13754 0.000001000.00000 49 D3 -0.02187 -0.04872 0.000001000.00000 50 D4 -0.02298 -0.02404 0.000001000.00000 51 D5 0.05716 0.05912 0.000001000.00000 52 D6 0.16044 0.10627 0.000001000.00000 53 D7 -0.00383 -0.01061 0.000001000.00000 54 D8 0.05409 0.03626 0.000001000.00000 55 D9 0.15737 0.08341 0.000001000.00000 56 D10 -0.00690 -0.03347 0.000001000.00000 57 D11 -0.00009 -0.00018 0.000001000.00000 58 D12 0.00011 0.00123 0.000001000.00000 59 D13 0.01086 0.00180 0.000001000.00000 60 D14 -0.01527 -0.00212 0.000001000.00000 61 D15 -0.01507 -0.00071 0.000001000.00000 62 D16 -0.00432 -0.00015 0.000001000.00000 63 D17 0.00452 -0.00116 0.000001000.00000 64 D18 0.00472 0.00026 0.000001000.00000 65 D19 0.01547 0.00082 0.000001000.00000 66 D20 -0.05751 -0.05815 0.000001000.00000 67 D21 -0.05436 -0.03574 0.000001000.00000 68 D22 0.01179 0.01229 0.000001000.00000 69 D23 0.01493 0.03470 0.000001000.00000 70 D24 -0.16831 -0.10724 0.000001000.00000 71 D25 -0.16516 -0.08483 0.000001000.00000 72 D26 0.01491 0.04618 0.000001000.00000 73 D27 -0.16500 -0.11144 0.000001000.00000 74 D28 0.01594 0.02184 0.000001000.00000 75 D29 -0.16397 -0.13577 0.000001000.00000 76 D30 0.05371 0.04010 0.000001000.00000 77 D31 0.05260 0.06478 0.000001000.00000 78 D32 0.00003 0.00022 0.000001000.00000 79 D33 0.00030 0.00679 0.000001000.00000 80 D34 0.01169 0.00666 0.000001000.00000 81 D35 -0.00679 -0.00525 0.000001000.00000 82 D36 -0.00652 0.00132 0.000001000.00000 83 D37 0.00487 0.00119 0.000001000.00000 84 D38 -0.00556 -0.00815 0.000001000.00000 85 D39 -0.00529 -0.00158 0.000001000.00000 86 D40 0.00610 -0.00171 0.000001000.00000 87 D41 -0.05337 -0.04117 0.000001000.00000 88 D42 -0.05234 -0.06551 0.000001000.00000 RFO step: Lambda0=2.059926416D-06 Lambda=-1.17649978D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00788006 RMS(Int)= 0.00003253 Iteration 2 RMS(Cart)= 0.00003454 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61019 0.00104 0.00000 0.00121 0.00121 2.61140 R2 2.02904 0.00020 0.00000 0.00047 0.00047 2.02951 R3 2.03045 -0.00014 0.00000 -0.00053 -0.00053 2.02991 R4 2.60960 0.00040 0.00000 0.00137 0.00137 2.61098 R5 2.03541 -0.00075 0.00000 -0.00148 -0.00148 2.03393 R6 4.03418 0.00135 0.00000 0.01148 0.01148 4.04567 R7 2.02894 0.00020 0.00000 0.00049 0.00049 2.02943 R8 2.03012 -0.00010 0.00000 -0.00041 -0.00041 2.02972 R9 2.60949 0.00043 0.00000 0.00142 0.00142 2.61091 R10 2.03012 -0.00009 0.00000 -0.00038 -0.00038 2.02973 R11 2.02894 0.00020 0.00000 0.00048 0.00048 2.02942 R12 2.61033 0.00100 0.00000 0.00113 0.00113 2.61146 R13 2.03541 -0.00075 0.00000 -0.00149 -0.00149 2.03392 R14 2.03046 -0.00015 0.00000 -0.00056 -0.00056 2.02990 R15 2.02904 0.00020 0.00000 0.00046 0.00046 2.02950 R16 4.02936 0.00067 0.00000 0.01210 0.01210 4.04146 A1 2.08938 -0.00001 0.00000 0.00021 0.00022 2.08959 A2 2.07260 0.00001 0.00000 0.00165 0.00165 2.07424 A3 2.00207 -0.00006 0.00000 -0.00013 -0.00013 2.00194 A4 2.11343 0.00181 0.00000 0.00980 0.00977 2.12321 A5 2.05459 -0.00091 0.00000 -0.00293 -0.00295 2.05164 A6 2.05454 -0.00092 0.00000 -0.00337 -0.00339 2.05114 A7 1.80233 -0.00023 0.00000 0.00006 0.00004 1.80237 A8 2.08943 0.00002 0.00000 -0.00049 -0.00048 2.08895 A9 2.07395 -0.00001 0.00000 0.00145 0.00145 2.07540 A10 1.75765 0.00053 0.00000 0.00194 0.00195 1.75960 A11 1.59825 -0.00013 0.00000 -0.00224 -0.00224 1.59601 A12 2.00360 -0.00010 0.00000 -0.00087 -0.00087 2.00273 A13 1.80234 -0.00024 0.00000 -0.00001 -0.00003 1.80231 A14 1.59800 -0.00010 0.00000 -0.00191 -0.00191 1.59609 A15 1.75729 0.00054 0.00000 0.00195 0.00196 1.75925 A16 2.07393 -0.00003 0.00000 0.00120 0.00120 2.07513 A17 2.08982 0.00001 0.00000 -0.00042 -0.00042 2.08940 A18 2.00352 -0.00009 0.00000 -0.00083 -0.00083 2.00269 A19 2.11328 0.00182 0.00000 0.00974 0.00971 2.12299 A20 2.05460 -0.00091 0.00000 -0.00332 -0.00334 2.05126 A21 2.05474 -0.00091 0.00000 -0.00294 -0.00295 2.05178 A22 2.07236 0.00003 0.00000 0.00191 0.00191 2.07427 A23 2.08926 -0.00001 0.00000 0.00024 0.00024 2.08950 A24 2.00217 -0.00007 0.00000 -0.00021 -0.00021 2.00196 A25 1.80319 -0.00016 0.00000 -0.00016 -0.00017 1.80302 A26 1.76026 0.00041 0.00000 0.00217 0.00218 1.76244 A27 1.60050 -0.00014 0.00000 -0.00563 -0.00563 1.59487 A28 1.80324 -0.00015 0.00000 0.00000 -0.00002 1.80322 A29 1.60061 -0.00016 0.00000 -0.00605 -0.00604 1.59457 A30 1.76059 0.00040 0.00000 0.00202 0.00203 1.76261 D1 3.07660 -0.00017 0.00000 -0.00229 -0.00230 3.07430 D2 0.31036 0.00008 0.00000 -0.01185 -0.01186 0.29851 D3 -0.59642 -0.00030 0.00000 0.00125 0.00125 -0.59517 D4 2.92053 -0.00006 0.00000 -0.00831 -0.00831 2.91222 D5 -1.13860 0.00060 0.00000 0.00541 0.00541 -1.13318 D6 -3.07159 0.00009 0.00000 0.00318 0.00319 -3.06840 D7 0.59487 0.00031 0.00000 0.00325 0.00325 0.59812 D8 1.62765 0.00036 0.00000 0.01506 0.01506 1.64271 D9 -0.30534 -0.00015 0.00000 0.01283 0.01283 -0.29251 D10 -2.92207 0.00007 0.00000 0.01291 0.01290 -2.90917 D11 -0.00087 0.00000 0.00000 -0.00054 -0.00054 -0.00141 D12 2.09582 -0.00009 0.00000 0.00016 0.00016 2.09598 D13 -2.16982 -0.00014 0.00000 -0.00088 -0.00089 -2.17070 D14 2.16780 0.00016 0.00000 -0.00025 -0.00025 2.16755 D15 -2.01870 0.00006 0.00000 0.00045 0.00045 -2.01825 D16 -0.00115 0.00001 0.00000 -0.00059 -0.00059 -0.00174 D17 -2.09766 0.00009 0.00000 -0.00141 -0.00141 -2.09907 D18 -0.00097 0.00000 0.00000 -0.00071 -0.00071 -0.00168 D19 2.01658 -0.00005 0.00000 -0.00175 -0.00175 2.01483 D20 1.13946 -0.00060 0.00000 -0.00492 -0.00492 1.13454 D21 -1.62695 -0.00036 0.00000 -0.01454 -0.01455 -1.64150 D22 -0.59371 -0.00033 0.00000 -0.00303 -0.00303 -0.59674 D23 2.92307 -0.00009 0.00000 -0.01266 -0.01265 2.91041 D24 3.07218 -0.00009 0.00000 -0.00270 -0.00270 3.06948 D25 0.30577 0.00016 0.00000 -0.01232 -0.01233 0.29345 D26 0.59712 0.00029 0.00000 -0.00109 -0.00110 0.59602 D27 -3.07637 0.00017 0.00000 0.00283 0.00284 -3.07353 D28 -2.91968 0.00005 0.00000 0.00845 0.00845 -2.91124 D29 -0.30999 -0.00007 0.00000 0.01238 0.01238 -0.29760 D30 1.13979 -0.00056 0.00000 -0.00499 -0.00499 1.13480 D31 -1.62645 -0.00032 0.00000 -0.01455 -0.01455 -1.64100 D32 -0.00068 0.00000 0.00000 -0.00049 -0.00049 -0.00116 D33 -2.09665 0.00005 0.00000 -0.00072 -0.00072 -2.09737 D34 2.16938 0.00010 0.00000 0.00062 0.00062 2.16999 D35 -2.17070 -0.00009 0.00000 -0.00157 -0.00157 -2.17227 D36 2.01651 -0.00005 0.00000 -0.00180 -0.00180 2.01471 D37 -0.00065 0.00001 0.00000 -0.00046 -0.00046 -0.00111 D38 2.09550 -0.00005 0.00000 -0.00043 -0.00043 2.09507 D39 -0.00047 -0.00001 0.00000 -0.00066 -0.00066 -0.00114 D40 -2.01763 0.00005 0.00000 0.00067 0.00068 -2.01695 D41 -1.13918 0.00056 0.00000 0.00546 0.00546 -1.13371 D42 1.62721 0.00032 0.00000 0.01500 0.01501 1.64222 Item Value Threshold Converged? Maximum Force 0.001816 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.033104 0.001800 NO RMS Displacement 0.007870 0.001200 NO Predicted change in Energy=-5.798347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710940 2.300845 -1.248107 2 6 0 -0.448249 1.015474 -1.682212 3 6 0 -0.633356 -0.079466 -0.860109 4 6 0 0.809718 0.222121 0.692286 5 6 0 1.423538 1.405403 0.328995 6 6 0 0.732412 2.601765 0.301090 7 1 0 -0.497563 3.134129 -1.891159 8 1 0 0.212793 0.899539 -2.523656 9 1 0 2.327864 1.339104 -0.250857 10 1 0 -0.042544 2.769628 1.025743 11 1 0 1.222782 3.491954 -0.046043 12 1 0 -1.520603 2.460281 -0.560433 13 1 0 -0.355683 -1.057443 -1.206205 14 1 0 -1.439635 -0.065714 -0.150620 15 1 0 0.039845 0.245298 1.440901 16 1 0 1.357744 -0.699934 0.639437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381894 0.000000 3 C 2.412973 1.381670 0.000000 4 C 3.224688 2.801808 2.140875 0.000000 5 C 2.800904 2.774993 2.801716 1.381633 0.000000 6 C 2.138651 2.800672 3.225322 2.412823 1.381925 7 H 1.073968 2.129504 3.377676 4.106453 3.407082 8 H 2.108071 1.076311 2.107559 3.340283 3.139971 9 H 3.339728 3.140114 3.339514 2.107590 1.076304 10 H 2.415968 3.251872 3.467395 2.706905 2.120369 11 H 2.569626 3.406221 4.106456 3.377507 2.129472 12 H 1.074184 2.120330 2.706904 3.465409 3.251434 13 H 3.377286 2.128882 1.073930 2.568991 3.404127 14 H 2.708518 2.120751 1.074081 2.419283 3.254532 15 H 3.466945 3.253496 2.419362 1.074089 2.120563 16 H 4.104504 3.405039 2.568676 1.073924 2.129119 6 7 8 9 10 6 C 0.000000 7 H 2.569475 0.000000 8 H 3.338677 2.428590 0.000000 9 H 2.108181 3.727699 3.135659 0.000000 10 H 1.074177 2.974596 4.020032 3.048761 0.000000 11 H 1.073964 2.547956 3.725488 2.428563 1.808737 12 H 2.416261 1.808732 3.048741 4.020395 2.190048 13 H 4.104351 4.249537 2.426648 3.722574 4.441410 14 H 3.469477 3.762442 3.048529 4.022140 3.372663 15 H 2.707721 4.442608 4.021896 3.048523 2.559567 16 H 3.377386 4.954404 3.724833 2.427228 3.761370 11 12 13 14 15 11 H 0.000000 12 H 2.975753 0.000000 13 H 4.953235 3.761442 0.000000 14 H 4.444817 2.560303 1.809071 0.000000 15 H 3.761796 3.368454 2.976701 2.195114 0.000000 16 H 4.249708 4.439768 2.543628 2.975190 1.809051 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.068513 1.207068 0.179269 2 6 0 -1.387480 0.001025 -0.415162 3 6 0 -1.071249 -1.205903 0.178416 4 6 0 1.069626 -1.206845 0.179657 5 6 0 1.387512 -0.001050 -0.415252 6 6 0 1.070138 1.205977 0.178107 7 1 0 -1.272886 2.126028 -0.337599 8 1 0 -1.567765 0.001285 -1.476267 9 1 0 1.567892 -0.002119 -1.476333 10 1 0 1.096292 1.279554 1.249443 11 1 0 1.275068 2.124118 -0.339985 12 1 0 -1.093756 1.279454 1.250714 13 1 0 -1.272914 -2.123507 -0.341833 14 1 0 -1.098979 -1.280844 1.249520 15 1 0 1.096135 -1.280012 1.250923 16 1 0 1.270711 -2.125588 -0.338792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5327213 3.7629574 2.3822002 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8554843815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602789797 A.U. after 11 cycles Convg = 0.3130D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000521748 -0.000288766 0.000078502 2 6 -0.001387026 -0.000330779 -0.000138503 3 6 0.000523355 0.000499754 -0.000498729 4 6 0.000414988 0.000461965 -0.000581900 5 6 0.000066691 -0.000017259 0.001439241 6 6 0.000018181 -0.000396414 -0.000465911 7 1 -0.000096330 -0.000146821 -0.000122807 8 1 0.000280058 0.000095596 0.000248165 9 1 -0.000234278 -0.000012893 -0.000306435 10 1 0.000080917 0.000026282 0.000121960 11 1 0.000141385 -0.000089277 0.000142255 12 1 -0.000120058 -0.000014995 -0.000093159 13 1 -0.000286555 0.000031555 -0.000197934 14 1 -0.000011490 0.000036333 0.000099176 15 1 -0.000091407 0.000006529 0.000012725 16 1 0.000179821 0.000139190 0.000263355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439241 RMS 0.000383579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000704049 RMS 0.000183537 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 Eigenvalues --- -0.17797 0.00601 0.01426 0.01657 0.02054 Eigenvalues --- 0.02218 0.04128 0.04523 0.05310 0.06195 Eigenvalues --- 0.06292 0.06454 0.06636 0.06739 0.07245 Eigenvalues --- 0.07884 0.08108 0.08152 0.08301 0.08695 Eigenvalues --- 0.09875 0.10229 0.15010 0.15010 0.15892 Eigenvalues --- 0.18328 0.19244 0.27102 0.36025 0.36028 Eigenvalues --- 0.36028 0.36033 0.36055 0.36059 0.36059 Eigenvalues --- 0.36120 0.36367 0.37914 0.38209 0.39347 Eigenvalues --- 0.41480 0.486591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18036 0.00065 0.00094 -0.20554 -0.00161 R6 R7 R8 R9 R10 1 0.59390 -0.00198 0.00023 -0.20629 -0.00007 R11 R12 R13 R14 R15 1 -0.00245 0.17977 -0.00195 0.00067 0.00028 R16 A1 A2 A3 A4 1 -0.56832 -0.03681 -0.03286 -0.00583 0.00035 A5 A6 A7 A8 A9 1 0.00183 -0.00706 -0.09224 0.03070 0.02187 A10 A11 A12 A13 A14 1 0.00263 -0.02385 0.00562 -0.09249 -0.02429 A15 A16 A17 A18 A19 1 0.00090 0.02227 0.03149 0.00558 0.00016 A20 A21 A22 A23 A24 1 -0.00715 0.00224 -0.03053 -0.03495 -0.00784 A25 A26 A27 A28 A29 1 0.10145 0.01565 0.02974 0.10134 0.02779 A30 D1 D2 D3 D4 1 0.01311 0.11262 0.12908 -0.04578 -0.02932 D5 D6 D7 D8 D9 1 0.05938 0.10626 -0.01692 0.04470 0.09158 D10 D11 D12 D13 D14 1 -0.03160 -0.00085 -0.00004 0.00036 -0.00215 D15 D16 D17 D18 D19 1 -0.00133 -0.00093 -0.00141 -0.00060 -0.00019 D20 D21 D22 D23 D24 1 -0.05776 -0.04355 0.01905 0.03326 -0.10665 D25 D26 D27 D28 D29 1 -0.09244 0.04367 -0.11075 0.02758 -0.12684 D30 D31 D32 D33 D34 1 0.03921 0.05567 -0.00043 0.00666 0.00685 D35 D36 D37 D38 D39 1 -0.00672 0.00037 0.00055 -0.00935 -0.00226 D40 D41 D42 1 -0.00208 -0.03971 -0.05580 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 0.18036 0.00032 -0.17797 2 R2 0.00414 0.00065 -0.00001 0.00601 3 R3 0.00343 0.00094 0.00000 0.01426 4 R4 -0.06470 -0.20554 -0.00007 0.01657 5 R5 0.00000 -0.00161 0.00000 0.02054 6 R6 0.57764 0.59390 -0.00005 0.02218 7 R7 -0.00421 -0.00198 0.00000 0.04128 8 R8 -0.00350 0.00023 0.00008 0.04523 9 R9 -0.06488 -0.20629 0.00000 0.05310 10 R10 -0.00350 -0.00007 -0.00001 0.06195 11 R11 -0.00421 -0.00245 0.00000 0.06292 12 R12 0.06432 0.17977 0.00000 0.06454 13 R13 0.00000 -0.00195 0.00000 0.06636 14 R14 0.00343 0.00067 -0.00007 0.06739 15 R15 0.00414 0.00028 0.00006 0.07245 16 R16 -0.58059 -0.56832 0.00000 0.07884 17 A1 -0.05319 -0.03681 0.00006 0.08108 18 A2 -0.02750 -0.03286 0.00003 0.08152 19 A3 -0.01116 -0.00583 -0.00002 0.08301 20 A4 0.00018 0.00035 0.00000 0.08695 21 A5 -0.01022 0.00183 -0.00006 0.09875 22 A6 0.00974 -0.00706 -0.00004 0.10229 23 A7 -0.10737 -0.09224 0.00001 0.15010 24 A8 0.03832 0.03070 0.00000 0.15010 25 A9 0.01317 0.02187 0.00000 0.15892 26 A10 -0.03747 0.00263 0.00066 0.18328 27 A11 -0.00061 -0.02385 0.00004 0.19244 28 A12 0.02385 0.00562 0.00061 0.27102 29 A13 -0.10690 -0.09249 0.00006 0.36025 30 A14 -0.00981 -0.02429 0.00000 0.36028 31 A15 -0.04639 0.00090 0.00000 0.36028 32 A16 0.02022 0.02227 0.00007 0.36033 33 A17 0.04536 0.03149 -0.00001 0.36055 34 A18 0.01808 0.00558 0.00000 0.36059 35 A19 -0.00038 0.00016 0.00000 0.36059 36 A20 0.01001 -0.00715 -0.00007 0.36120 37 A21 -0.00997 0.00224 0.00000 0.36367 38 A22 -0.02014 -0.03053 -0.00021 0.37914 39 A23 -0.04587 -0.03495 -0.00018 0.38209 40 A24 -0.01821 -0.00784 -0.00001 0.39347 41 A25 0.10878 0.10145 0.00000 0.41480 42 A26 0.05409 0.01565 -0.00139 0.48659 43 A27 0.01632 0.02974 0.000001000.00000 44 A28 0.10935 0.10134 0.000001000.00000 45 A29 0.00786 0.02779 0.000001000.00000 46 A30 0.04578 0.01311 0.000001000.00000 47 D1 0.17157 0.11262 0.000001000.00000 48 D2 0.17056 0.12908 0.000001000.00000 49 D3 -0.02228 -0.04578 0.000001000.00000 50 D4 -0.02329 -0.02932 0.000001000.00000 51 D5 0.05648 0.05938 0.000001000.00000 52 D6 0.16023 0.10626 0.000001000.00000 53 D7 -0.00410 -0.01692 0.000001000.00000 54 D8 0.05351 0.04470 0.000001000.00000 55 D9 0.15726 0.09158 0.000001000.00000 56 D10 -0.00707 -0.03160 0.000001000.00000 57 D11 -0.00007 -0.00085 0.000001000.00000 58 D12 0.00038 -0.00004 0.000001000.00000 59 D13 0.01119 0.00036 0.000001000.00000 60 D14 -0.01558 -0.00215 0.000001000.00000 61 D15 -0.01513 -0.00133 0.000001000.00000 62 D16 -0.00432 -0.00093 0.000001000.00000 63 D17 0.00426 -0.00141 0.000001000.00000 64 D18 0.00471 -0.00060 0.000001000.00000 65 D19 0.01552 -0.00019 0.000001000.00000 66 D20 -0.05682 -0.05776 0.000001000.00000 67 D21 -0.05377 -0.04355 0.000001000.00000 68 D22 0.01205 0.01905 0.000001000.00000 69 D23 0.01510 0.03326 0.000001000.00000 70 D24 -0.16809 -0.10665 0.000001000.00000 71 D25 -0.16505 -0.09244 0.000001000.00000 72 D26 0.01531 0.04367 0.000001000.00000 73 D27 -0.16475 -0.11075 0.000001000.00000 74 D28 0.01626 0.02758 0.000001000.00000 75 D29 -0.16381 -0.12684 0.000001000.00000 76 D30 0.05291 0.03921 0.000001000.00000 77 D31 0.05189 0.05567 0.000001000.00000 78 D32 0.00001 -0.00043 0.000001000.00000 79 D33 0.00070 0.00666 0.000001000.00000 80 D34 0.01215 0.00685 0.000001000.00000 81 D35 -0.00727 -0.00672 0.000001000.00000 82 D36 -0.00659 0.00037 0.000001000.00000 83 D37 0.00486 0.00055 0.000001000.00000 84 D38 -0.00597 -0.00935 0.000001000.00000 85 D39 -0.00529 -0.00226 0.000001000.00000 86 D40 0.00616 -0.00208 0.000001000.00000 87 D41 -0.05257 -0.03971 0.000001000.00000 88 D42 -0.05162 -0.05580 0.000001000.00000 RFO step: Lambda0=5.819389669D-07 Lambda=-8.73656290D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114645 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61140 -0.00045 0.00000 -0.00106 -0.00106 2.61034 R2 2.02951 -0.00006 0.00000 -0.00012 -0.00012 2.02938 R3 2.02991 0.00003 0.00000 0.00008 0.00008 2.03000 R4 2.61098 -0.00070 0.00000 -0.00069 -0.00069 2.61029 R5 2.03393 -0.00003 0.00000 0.00021 0.00021 2.03414 R6 4.04567 0.00055 0.00000 -0.00053 -0.00053 4.04514 R7 2.02943 -0.00004 0.00000 -0.00005 -0.00005 2.02938 R8 2.02972 0.00007 0.00000 0.00023 0.00023 2.02995 R9 2.61091 -0.00070 0.00000 -0.00070 -0.00070 2.61021 R10 2.02973 0.00007 0.00000 0.00023 0.00023 2.02997 R11 2.02942 -0.00004 0.00000 -0.00006 -0.00006 2.02936 R12 2.61146 -0.00045 0.00000 -0.00104 -0.00104 2.61042 R13 2.03392 -0.00003 0.00000 0.00021 0.00021 2.03413 R14 2.02990 0.00003 0.00000 0.00008 0.00008 2.02998 R15 2.02950 -0.00006 0.00000 -0.00011 -0.00011 2.02939 R16 4.04146 0.00030 0.00000 0.00148 0.00148 4.04295 A1 2.08959 -0.00014 0.00000 -0.00066 -0.00066 2.08894 A2 2.07424 -0.00002 0.00000 0.00011 0.00011 2.07435 A3 2.00194 0.00003 0.00000 0.00010 0.00010 2.00204 A4 2.12321 0.00002 0.00000 -0.00029 -0.00029 2.12291 A5 2.05164 -0.00007 0.00000 -0.00015 -0.00015 2.05149 A6 2.05114 -0.00003 0.00000 0.00017 0.00017 2.05132 A7 1.80237 0.00010 0.00000 0.00115 0.00115 1.80352 A8 2.08895 -0.00012 0.00000 -0.00062 -0.00062 2.08833 A9 2.07540 0.00001 0.00000 -0.00009 -0.00009 2.07531 A10 1.75960 0.00024 0.00000 0.00147 0.00147 1.76107 A11 1.59601 -0.00015 0.00000 -0.00091 -0.00091 1.59510 A12 2.00273 0.00001 0.00000 -0.00018 -0.00018 2.00255 A13 1.80231 0.00010 0.00000 0.00110 0.00110 1.80340 A14 1.59609 -0.00014 0.00000 -0.00079 -0.00079 1.59530 A15 1.75925 0.00024 0.00000 0.00141 0.00141 1.76066 A16 2.07513 0.00000 0.00000 -0.00012 -0.00012 2.07501 A17 2.08940 -0.00012 0.00000 -0.00062 -0.00062 2.08879 A18 2.00269 0.00002 0.00000 -0.00016 -0.00016 2.00253 A19 2.12299 0.00002 0.00000 -0.00026 -0.00026 2.12273 A20 2.05126 -0.00003 0.00000 0.00015 0.00015 2.05141 A21 2.05178 -0.00007 0.00000 -0.00017 -0.00017 2.05161 A22 2.07427 -0.00002 0.00000 0.00017 0.00017 2.07444 A23 2.08950 -0.00014 0.00000 -0.00073 -0.00073 2.08877 A24 2.00196 0.00003 0.00000 0.00009 0.00009 2.00205 A25 1.80302 0.00013 0.00000 0.00075 0.00075 1.80377 A26 1.76244 0.00014 0.00000 0.00041 0.00041 1.76285 A27 1.59487 -0.00003 0.00000 -0.00027 -0.00027 1.59460 A28 1.80322 0.00012 0.00000 0.00077 0.00077 1.80399 A29 1.59457 -0.00003 0.00000 -0.00033 -0.00033 1.59424 A30 1.76261 0.00015 0.00000 0.00052 0.00052 1.76313 D1 3.07430 -0.00004 0.00000 -0.00100 -0.00100 3.07330 D2 0.29851 0.00022 0.00000 -0.00021 -0.00021 0.29830 D3 -0.59517 -0.00028 0.00000 -0.00190 -0.00190 -0.59707 D4 2.91222 -0.00002 0.00000 -0.00110 -0.00110 2.91112 D5 -1.13318 0.00025 0.00000 0.00188 0.00188 -1.13130 D6 -3.06840 -0.00006 0.00000 -0.00046 -0.00046 -3.06886 D7 0.59812 0.00014 0.00000 0.00146 0.00146 0.59958 D8 1.64271 -0.00001 0.00000 0.00102 0.00102 1.64373 D9 -0.29251 -0.00033 0.00000 -0.00132 -0.00132 -0.29382 D10 -2.90917 -0.00013 0.00000 0.00060 0.00060 -2.90857 D11 -0.00141 0.00000 0.00000 -0.00033 -0.00033 -0.00175 D12 2.09598 -0.00002 0.00000 -0.00050 -0.00050 2.09548 D13 -2.17070 0.00000 0.00000 -0.00067 -0.00067 -2.17138 D14 2.16755 0.00002 0.00000 0.00005 0.00005 2.16759 D15 -2.01825 -0.00001 0.00000 -0.00012 -0.00012 -2.01837 D16 -0.00174 0.00001 0.00000 -0.00029 -0.00029 -0.00204 D17 -2.09907 0.00003 0.00000 -0.00017 -0.00017 -2.09924 D18 -0.00168 0.00000 0.00000 -0.00034 -0.00034 -0.00202 D19 2.01483 0.00002 0.00000 -0.00051 -0.00051 2.01432 D20 1.13454 -0.00026 0.00000 -0.00156 -0.00156 1.13297 D21 -1.64150 0.00001 0.00000 -0.00068 -0.00068 -1.64218 D22 -0.59674 -0.00015 0.00000 -0.00125 -0.00125 -0.59798 D23 2.91041 0.00012 0.00000 -0.00036 -0.00036 2.91005 D24 3.06948 0.00006 0.00000 0.00067 0.00067 3.07015 D25 0.29345 0.00033 0.00000 0.00156 0.00156 0.29500 D26 0.59602 0.00028 0.00000 0.00221 0.00221 0.59823 D27 -3.07353 0.00003 0.00000 0.00124 0.00124 -3.07229 D28 -2.91124 0.00002 0.00000 0.00139 0.00139 -2.90985 D29 -0.29760 -0.00023 0.00000 0.00042 0.00042 -0.29718 D30 1.13480 -0.00024 0.00000 -0.00173 -0.00173 1.13306 D31 -1.64100 0.00001 0.00000 -0.00094 -0.00094 -1.64193 D32 -0.00116 0.00000 0.00000 -0.00037 -0.00037 -0.00153 D33 -2.09737 0.00000 0.00000 -0.00058 -0.00058 -2.09795 D34 2.16999 -0.00004 0.00000 -0.00065 -0.00065 2.16934 D35 -2.17227 0.00004 0.00000 -0.00012 -0.00012 -2.17239 D36 2.01471 0.00004 0.00000 -0.00032 -0.00032 2.01438 D37 -0.00111 0.00000 0.00000 -0.00040 -0.00040 -0.00151 D38 2.09507 0.00000 0.00000 -0.00021 -0.00021 2.09487 D39 -0.00114 0.00000 0.00000 -0.00042 -0.00042 -0.00155 D40 -2.01695 -0.00004 0.00000 -0.00049 -0.00049 -2.01744 D41 -1.13371 0.00024 0.00000 0.00208 0.00208 -1.13163 D42 1.64222 -0.00002 0.00000 0.00126 0.00126 1.64348 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.004411 0.001800 NO RMS Displacement 0.001146 0.001200 YES Predicted change in Energy=-4.077570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711230 2.300195 -1.248233 2 6 0 -0.449486 1.015401 -1.682827 3 6 0 -0.632966 -0.079097 -0.860384 4 6 0 0.809669 0.222552 0.692022 5 6 0 1.424014 1.405602 0.330281 6 6 0 0.732881 2.601298 0.301304 7 1 0 -0.498099 3.133114 -1.891731 8 1 0 0.210532 0.899687 -2.525244 9 1 0 2.329166 1.339614 -0.248523 10 1 0 -0.042231 2.769771 1.025712 11 1 0 1.223965 3.491020 -0.045830 12 1 0 -1.520630 2.459895 -0.560243 13 1 0 -0.356247 -1.056917 -1.207599 14 1 0 -1.438771 -0.065647 -0.150164 15 1 0 0.039011 0.245533 1.440013 16 1 0 1.358545 -0.699038 0.640495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381332 0.000000 3 C 2.411967 1.381305 0.000000 4 C 3.224023 2.802497 2.140596 0.000000 5 C 2.802012 2.777564 2.802353 1.381262 0.000000 6 C 2.139435 2.801756 3.224837 2.411844 1.381374 7 H 1.073902 2.128547 3.376413 4.105777 3.408247 8 H 2.107563 1.076420 2.107431 3.341897 3.143646 9 H 3.341578 3.143763 3.340858 2.107445 1.076415 10 H 2.416379 3.252669 3.467330 2.706549 2.120013 11 H 2.570762 3.407182 4.105780 3.376234 2.128485 12 H 1.074227 2.119930 2.706383 3.464702 3.251998 13 H 3.376073 2.128154 1.073901 2.570011 3.405643 14 H 2.707819 2.120472 1.074204 2.418226 3.254372 15 H 3.465713 3.253222 2.418421 1.074212 2.120259 16 H 4.104469 3.406773 2.569646 1.073893 2.128386 6 7 8 9 10 6 C 0.000000 7 H 2.570513 0.000000 8 H 3.340315 2.427280 0.000000 9 H 2.107673 3.729638 3.140955 0.000000 10 H 1.074220 2.975114 4.021243 3.048368 0.000000 11 H 1.073905 2.549697 3.726869 2.427160 1.808772 12 H 2.416726 1.808772 3.048343 4.021582 2.190191 13 H 4.104330 4.247884 2.426052 3.724866 4.441827 14 H 3.468788 3.761647 3.048454 4.022658 3.372329 15 H 2.706980 4.441522 4.022511 3.048438 2.559301 16 H 3.376200 4.954259 3.727702 2.426635 3.760745 11 12 13 14 15 11 H 0.000000 12 H 2.976683 0.000000 13 H 4.952829 3.760694 0.000000 14 H 4.444202 2.559927 1.809044 0.000000 15 H 3.760988 3.367030 2.976987 2.193019 0.000000 16 H 4.248028 4.439625 2.546378 2.975114 1.809037 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.068680 1.206667 0.179300 2 6 0 -1.388771 0.001347 -0.414690 3 6 0 -1.071334 -1.205298 0.177968 4 6 0 1.069260 -1.206534 0.179530 5 6 0 1.388793 -0.001298 -0.414769 6 6 0 1.070754 1.205310 0.177804 7 1 0 -1.273440 2.125373 -0.337729 8 1 0 -1.570428 0.002033 -1.475671 9 1 0 1.570524 -0.002305 -1.475732 10 1 0 1.096734 1.279545 1.249141 11 1 0 1.276253 2.122925 -0.340871 12 1 0 -1.093457 1.279272 1.250784 13 1 0 -1.274592 -2.122508 -0.342297 14 1 0 -1.098262 -1.280650 1.249188 15 1 0 1.094756 -1.279755 1.250940 16 1 0 1.271782 -2.125100 -0.338609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364056 3.7600065 2.3816480 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8646291389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602795279 A.U. after 10 cycles Convg = 0.2418D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276364 0.000168419 0.000065902 2 6 -0.000854460 -0.000259408 -0.000314555 3 6 0.000363171 -0.000004310 -0.000150374 4 6 0.000164855 -0.000057418 -0.000339864 5 6 0.000272948 -0.000009190 0.000910551 6 6 -0.000075381 0.000089695 -0.000317529 7 1 -0.000094968 -0.000032913 -0.000088481 8 1 0.000227776 0.000069715 0.000296220 9 1 -0.000281902 -0.000037993 -0.000251986 10 1 0.000056653 0.000018192 0.000042715 11 1 0.000082371 0.000011969 0.000118419 12 1 -0.000044949 0.000001554 -0.000066329 13 1 -0.000241876 -0.000034606 -0.000116023 14 1 0.000035591 0.000025895 0.000010924 15 1 -0.000000586 0.000002191 -0.000026793 16 1 0.000114391 0.000048207 0.000227203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910551 RMS 0.000241812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000318766 RMS 0.000096176 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.17124 0.00545 0.01233 0.01426 0.02054 Eigenvalues --- 0.03946 0.04129 0.04146 0.05309 0.06183 Eigenvalues --- 0.06294 0.06357 0.06458 0.06640 0.07367 Eigenvalues --- 0.07880 0.07918 0.08166 0.08300 0.08700 Eigenvalues --- 0.09806 0.10238 0.13419 0.15007 0.15018 Eigenvalues --- 0.15905 0.19247 0.23914 0.36028 0.36028 Eigenvalues --- 0.36028 0.36050 0.36058 0.36059 0.36060 Eigenvalues --- 0.36125 0.36367 0.37336 0.38049 0.39353 Eigenvalues --- 0.41483 0.488921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.17700 0.00020 0.00156 -0.20744 0.00117 R6 R7 R8 R9 R10 1 0.59144 -0.00209 0.00171 -0.20846 0.00140 R11 R12 R13 R14 R15 1 -0.00259 0.17671 0.00085 0.00127 -0.00011 R16 A1 A2 A3 A4 1 -0.57006 -0.04355 -0.03128 -0.00570 -0.00194 A5 A6 A7 A8 A9 1 0.00112 -0.00381 -0.08059 0.02719 0.02117 A10 A11 A12 A13 A14 1 0.01847 -0.03829 0.00288 -0.08172 -0.03684 A15 A16 A17 A18 A19 1 0.01543 0.02106 0.02846 0.00307 -0.00176 A20 A21 A22 A23 A24 1 -0.00436 0.00149 -0.02786 -0.04308 -0.00791 A25 A26 A27 A28 A29 1 0.11227 0.01747 0.02671 0.11281 0.02348 A30 D1 D2 D3 D4 1 0.01658 0.10069 0.11569 -0.06770 -0.05270 D5 D6 D7 D8 D9 1 0.08496 0.10562 -0.00175 0.07095 0.09161 D10 D11 D12 D13 D14 1 -0.01575 -0.00813 -0.01039 -0.01368 -0.00228 D15 D16 D17 D18 D19 1 -0.00454 -0.00784 -0.00576 -0.00802 -0.01131 D20 D21 D22 D23 D24 1 -0.07652 -0.06261 0.00914 0.02304 -0.10119 D25 D26 D27 D28 D29 1 -0.08729 0.07226 -0.09324 0.05719 -0.10831 D30 D31 D32 D33 D34 1 0.02068 0.03568 -0.00824 -0.00460 -0.00378 D35 D36 D37 D38 D39 1 -0.01226 -0.00863 -0.00781 -0.01456 -0.01093 D40 D41 D42 1 -0.01011 -0.01374 -0.02881 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06450 0.17700 0.00019 -0.17124 2 R2 0.00414 0.00020 -0.00015 0.00545 3 R3 0.00343 0.00156 -0.00021 0.01233 4 R4 -0.06472 -0.20744 0.00002 0.01426 5 R5 0.00000 0.00117 0.00000 0.02054 6 R6 0.57750 0.59144 -0.00021 0.03946 7 R7 -0.00421 -0.00209 0.00000 0.04129 8 R8 -0.00350 0.00171 -0.00006 0.04146 9 R9 -0.06489 -0.20846 -0.00001 0.05309 10 R10 -0.00350 0.00140 0.00002 0.06183 11 R11 -0.00421 -0.00259 0.00002 0.06294 12 R12 0.06429 0.17671 -0.00018 0.06357 13 R13 0.00000 0.00085 -0.00002 0.06458 14 R14 0.00343 0.00127 0.00000 0.06640 15 R15 0.00414 -0.00011 0.00002 0.07367 16 R16 -0.58076 -0.57006 -0.00002 0.07880 17 A1 -0.05330 -0.04355 0.00012 0.07918 18 A2 -0.02753 -0.03128 0.00000 0.08166 19 A3 -0.01120 -0.00570 -0.00002 0.08300 20 A4 0.00017 -0.00194 0.00000 0.08700 21 A5 -0.01021 0.00112 -0.00009 0.09806 22 A6 0.00970 -0.00381 -0.00002 0.10238 23 A7 -0.10728 -0.08059 0.00056 0.13419 24 A8 0.03851 0.02719 0.00001 0.15007 25 A9 0.01321 0.02117 -0.00002 0.15018 26 A10 -0.03748 0.01847 0.00000 0.15905 27 A11 -0.00072 -0.03829 0.00001 0.19247 28 A12 0.02390 0.00288 0.00047 0.23914 29 A13 -0.10682 -0.08172 0.00000 0.36028 30 A14 -0.00993 -0.03684 0.00000 0.36028 31 A15 -0.04643 0.01543 0.00000 0.36028 32 A16 0.02028 0.02106 -0.00001 0.36050 33 A17 0.04558 0.02846 -0.00002 0.36058 34 A18 0.01814 0.00307 0.00000 0.36059 35 A19 -0.00043 -0.00176 0.00000 0.36060 36 A20 0.00999 -0.00436 0.00000 0.36125 37 A21 -0.00995 0.00149 0.00000 0.36367 38 A22 -0.02018 -0.02786 -0.00025 0.37336 39 A23 -0.04598 -0.04308 -0.00010 0.38049 40 A24 -0.01824 -0.00791 0.00000 0.39353 41 A25 0.10895 0.11227 0.00000 0.41483 42 A26 0.05412 0.01747 0.00001 0.48892 43 A27 0.01618 0.02671 0.000001000.00000 44 A28 0.10951 0.11281 0.000001000.00000 45 A29 0.00772 0.02348 0.000001000.00000 46 A30 0.04581 0.01658 0.000001000.00000 47 D1 0.17133 0.10069 0.000001000.00000 48 D2 0.17044 0.11569 0.000001000.00000 49 D3 -0.02247 -0.06770 0.000001000.00000 50 D4 -0.02336 -0.05270 0.000001000.00000 51 D5 0.05673 0.08496 0.000001000.00000 52 D6 0.16035 0.10562 0.000001000.00000 53 D7 -0.00389 -0.00175 0.000001000.00000 54 D8 0.05363 0.07095 0.000001000.00000 55 D9 0.15725 0.09161 0.000001000.00000 56 D10 -0.00699 -0.01575 0.000001000.00000 57 D11 -0.00006 -0.00813 0.000001000.00000 58 D12 0.00046 -0.01039 0.000001000.00000 59 D13 0.01130 -0.01368 0.000001000.00000 60 D14 -0.01569 -0.00228 0.000001000.00000 61 D15 -0.01517 -0.00454 0.000001000.00000 62 D16 -0.00433 -0.00784 0.000001000.00000 63 D17 0.00420 -0.00576 0.000001000.00000 64 D18 0.00472 -0.00802 0.000001000.00000 65 D19 0.01556 -0.01131 0.000001000.00000 66 D20 -0.05705 -0.07652 0.000001000.00000 67 D21 -0.05389 -0.06261 0.000001000.00000 68 D22 0.01186 0.00914 0.000001000.00000 69 D23 0.01503 0.02304 0.000001000.00000 70 D24 -0.16820 -0.10119 0.000001000.00000 71 D25 -0.16503 -0.08729 0.000001000.00000 72 D26 0.01551 0.07226 0.000001000.00000 73 D27 -0.16452 -0.09324 0.000001000.00000 74 D28 0.01633 0.05719 0.000001000.00000 75 D29 -0.16369 -0.10831 0.000001000.00000 76 D30 0.05264 0.02068 0.000001000.00000 77 D31 0.05176 0.03568 0.000001000.00000 78 D32 -0.00001 -0.00824 0.000001000.00000 79 D33 0.00072 -0.00460 0.000001000.00000 80 D34 0.01224 -0.00378 0.000001000.00000 81 D35 -0.00738 -0.01226 0.000001000.00000 82 D36 -0.00666 -0.00863 0.000001000.00000 83 D37 0.00486 -0.00781 0.000001000.00000 84 D38 -0.00601 -0.01456 0.000001000.00000 85 D39 -0.00528 -0.01093 0.000001000.00000 86 D40 0.00623 -0.01011 0.000001000.00000 87 D41 -0.05232 -0.01374 0.000001000.00000 88 D42 -0.05149 -0.02881 0.000001000.00000 RFO step: Lambda0=2.193945997D-07 Lambda=-1.30529775D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00322538 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00000912 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 0.00012 0.00000 0.00122 0.00122 2.61156 R2 2.02938 0.00001 0.00000 0.00017 0.00017 2.02955 R3 2.03000 -0.00001 0.00000 0.00000 0.00000 2.03000 R4 2.61029 -0.00009 0.00000 0.00134 0.00134 2.61162 R5 2.03414 -0.00010 0.00000 0.00001 0.00001 2.03415 R6 4.04514 0.00032 0.00000 -0.00563 -0.00563 4.03951 R7 2.02938 0.00001 0.00000 0.00019 0.00019 2.02957 R8 2.02995 -0.00002 0.00000 -0.00001 -0.00001 2.02994 R9 2.61021 -0.00008 0.00000 0.00119 0.00119 2.61140 R10 2.02997 -0.00002 0.00000 -0.00001 -0.00001 2.02996 R11 2.02936 0.00001 0.00000 0.00019 0.00019 2.02955 R12 2.61042 0.00012 0.00000 0.00137 0.00137 2.61179 R13 2.03413 -0.00010 0.00000 0.00001 0.00001 2.03414 R14 2.02998 -0.00001 0.00000 0.00000 0.00000 2.02998 R15 2.02939 0.00001 0.00000 0.00017 0.00017 2.02956 R16 4.04295 0.00018 0.00000 -0.00273 -0.00273 4.04021 A1 2.08894 -0.00005 0.00000 -0.00091 -0.00091 2.08803 A2 2.07435 -0.00001 0.00000 -0.00007 -0.00008 2.07428 A3 2.00204 -0.00001 0.00000 -0.00084 -0.00084 2.00120 A4 2.12291 0.00022 0.00000 0.00074 0.00073 2.12365 A5 2.05149 -0.00013 0.00000 -0.00147 -0.00147 2.05002 A6 2.05132 -0.00014 0.00000 -0.00128 -0.00129 2.05003 A7 1.80352 0.00000 0.00000 0.00273 0.00272 1.80624 A8 2.08833 -0.00004 0.00000 -0.00092 -0.00093 2.08740 A9 2.07531 -0.00001 0.00000 -0.00116 -0.00117 2.07414 A10 1.76107 0.00017 0.00000 0.00483 0.00483 1.76590 A11 1.59510 -0.00005 0.00000 0.00029 0.00030 1.59540 A12 2.00255 -0.00002 0.00000 -0.00201 -0.00202 2.00053 A13 1.80340 0.00000 0.00000 0.00226 0.00225 1.80566 A14 1.59530 -0.00004 0.00000 0.00113 0.00113 1.59643 A15 1.76066 0.00018 0.00000 0.00425 0.00425 1.76491 A16 2.07501 -0.00002 0.00000 -0.00147 -0.00147 2.07354 A17 2.08879 -0.00004 0.00000 -0.00061 -0.00063 2.08816 A18 2.00253 -0.00001 0.00000 -0.00187 -0.00189 2.00065 A19 2.12273 0.00022 0.00000 0.00100 0.00099 2.12372 A20 2.05141 -0.00014 0.00000 -0.00160 -0.00160 2.04981 A21 2.05161 -0.00014 0.00000 -0.00147 -0.00148 2.05014 A22 2.07444 -0.00001 0.00000 0.00059 0.00059 2.07503 A23 2.08877 -0.00005 0.00000 -0.00164 -0.00164 2.08713 A24 2.00205 -0.00001 0.00000 -0.00096 -0.00097 2.00108 A25 1.80377 0.00001 0.00000 0.00174 0.00174 1.80551 A26 1.76285 0.00010 0.00000 0.00060 0.00060 1.76345 A27 1.59460 0.00001 0.00000 0.00123 0.00123 1.59583 A28 1.80399 0.00001 0.00000 0.00210 0.00209 1.80609 A29 1.59424 0.00001 0.00000 0.00060 0.00060 1.59484 A30 1.76313 0.00011 0.00000 0.00127 0.00128 1.76441 D1 3.07330 -0.00002 0.00000 -0.00163 -0.00163 3.07166 D2 0.29830 0.00016 0.00000 0.00483 0.00482 0.30312 D3 -0.59707 -0.00016 0.00000 -0.00564 -0.00564 -0.60271 D4 2.91112 0.00003 0.00000 0.00081 0.00081 2.91194 D5 -1.13130 0.00014 0.00000 0.00681 0.00681 -1.12449 D6 -3.06886 -0.00006 0.00000 -0.00067 -0.00067 -3.06952 D7 0.59958 0.00008 0.00000 0.00841 0.00841 0.60799 D8 1.64373 -0.00005 0.00000 0.00032 0.00032 1.64405 D9 -0.29382 -0.00025 0.00000 -0.00716 -0.00716 -0.30098 D10 -2.90857 -0.00010 0.00000 0.00192 0.00192 -2.90666 D11 -0.00175 0.00001 0.00000 -0.00398 -0.00399 -0.00573 D12 2.09548 -0.00002 0.00000 -0.00481 -0.00482 2.09066 D13 -2.17138 -0.00002 0.00000 -0.00597 -0.00598 -2.17736 D14 2.16759 0.00004 0.00000 -0.00190 -0.00189 2.16570 D15 -2.01837 0.00001 0.00000 -0.00272 -0.00272 -2.02109 D16 -0.00204 0.00001 0.00000 -0.00389 -0.00389 -0.00592 D17 -2.09924 0.00003 0.00000 -0.00331 -0.00331 -2.10255 D18 -0.00202 0.00000 0.00000 -0.00414 -0.00414 -0.00616 D19 2.01432 0.00000 0.00000 -0.00530 -0.00531 2.00901 D20 1.13297 -0.00014 0.00000 -0.00309 -0.00309 1.12988 D21 -1.64218 0.00004 0.00000 0.00360 0.00360 -1.63858 D22 -0.59798 -0.00009 0.00000 -0.00530 -0.00530 -0.60328 D23 2.91005 0.00009 0.00000 0.00140 0.00140 2.91145 D24 3.07015 0.00006 0.00000 0.00349 0.00348 3.07363 D25 0.29500 0.00024 0.00000 0.01018 0.01018 0.30518 D26 0.59823 0.00015 0.00000 0.00947 0.00947 0.60770 D27 -3.07229 0.00001 0.00000 0.00504 0.00504 -3.06725 D28 -2.90985 -0.00003 0.00000 0.00275 0.00275 -2.90710 D29 -0.29718 -0.00017 0.00000 -0.00169 -0.00168 -0.29886 D30 1.13306 -0.00014 0.00000 -0.00317 -0.00317 1.12989 D31 -1.64193 0.00005 0.00000 0.00329 0.00329 -1.63865 D32 -0.00153 0.00000 0.00000 -0.00431 -0.00431 -0.00584 D33 -2.09795 0.00001 0.00000 -0.00544 -0.00544 -2.10340 D34 2.16934 0.00000 0.00000 -0.00474 -0.00474 2.16460 D35 -2.17239 0.00001 0.00000 -0.00425 -0.00425 -2.17664 D36 2.01438 0.00001 0.00000 -0.00539 -0.00539 2.00899 D37 -0.00151 0.00000 0.00000 -0.00469 -0.00469 -0.00620 D38 2.09487 0.00000 0.00000 -0.00374 -0.00374 2.09112 D39 -0.00155 0.00000 0.00000 -0.00488 -0.00488 -0.00643 D40 -2.01744 -0.00001 0.00000 -0.00418 -0.00418 -2.02162 D41 -1.13163 0.00013 0.00000 0.00732 0.00732 -1.12431 D42 1.64348 -0.00005 0.00000 0.00060 0.00060 1.64407 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.011502 0.001800 NO RMS Displacement 0.003223 0.001200 NO Predicted change in Energy=-6.427647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712115 2.300665 -1.246208 2 6 0 -0.451920 1.015736 -1.683387 3 6 0 -0.630031 -0.080639 -0.861076 4 6 0 0.807677 0.221817 0.691640 5 6 0 1.424151 1.405437 0.332985 6 6 0 0.733796 2.602304 0.299544 7 1 0 -0.501260 3.133722 -1.890423 8 1 0 0.208517 0.902272 -2.525787 9 1 0 2.329004 1.337908 -0.246122 10 1 0 -0.039473 2.775858 1.024719 11 1 0 1.227697 3.489707 -0.049808 12 1 0 -1.521159 2.460026 -0.557717 13 1 0 -0.354723 -1.057515 -1.212357 14 1 0 -1.437007 -0.070960 -0.152135 15 1 0 0.036443 0.245677 1.439006 16 1 0 1.358527 -0.699029 0.646175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381980 0.000000 3 C 2.413643 1.382012 0.000000 4 C 3.222830 2.803149 2.137618 0.000000 5 C 2.803376 2.781594 2.802475 1.381893 0.000000 6 C 2.137988 2.802701 3.225716 2.413693 1.382099 7 H 1.073990 2.128652 3.377610 4.106038 3.411410 8 H 2.107223 1.076425 2.107258 3.342731 3.146986 9 H 3.342975 3.146914 3.338613 2.107010 1.076423 10 H 2.415651 3.256068 3.473407 2.711407 2.121024 11 H 2.570615 3.407378 4.105689 3.377168 2.128217 12 H 1.074229 2.120466 2.709449 3.463228 3.252746 13 H 3.377314 2.128307 1.074002 2.571589 3.408607 14 H 2.710548 2.120386 1.074198 2.415840 3.255966 15 H 3.463191 3.252818 2.416826 1.074209 2.119919 16 H 4.106925 3.412477 2.570715 1.073992 2.128654 6 7 8 9 10 6 C 0.000000 7 H 2.569771 0.000000 8 H 3.338940 2.426281 0.000000 9 H 2.107401 3.733507 3.143743 0.000000 10 H 1.074218 2.973107 4.022178 3.048347 0.000000 11 H 1.073996 2.550271 3.723443 2.425213 1.808288 12 H 2.416601 1.808359 3.048225 4.022437 2.190719 13 H 4.106701 4.248260 2.425511 3.724789 4.449566 14 H 3.473146 3.763941 3.047811 4.022013 3.382670 15 H 2.708942 4.440160 4.022475 3.047698 2.564997 16 H 3.377756 4.958136 3.734706 2.426341 3.764643 11 12 13 14 15 11 H 0.000000 12 H 2.978997 0.000000 13 H 4.953060 3.763273 0.000000 14 H 4.448535 2.564658 1.807955 0.000000 15 H 3.762895 3.363981 2.980108 2.191585 0.000000 16 H 4.248178 4.440898 2.553013 2.974353 1.808025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.065368 1.209057 0.180861 2 6 0 -1.390781 0.004544 -0.413379 3 6 0 -1.072427 -1.204570 0.175394 4 6 0 1.065180 -1.209082 0.180773 5 6 0 1.390798 -0.004656 -0.413330 6 6 0 1.072609 1.204594 0.175456 7 1 0 -1.270386 2.128350 -0.335203 8 1 0 -1.571866 0.007489 -1.474458 9 1 0 1.571840 -0.007774 -1.474415 10 1 0 1.101307 1.283898 1.246359 11 1 0 1.279842 2.119639 -0.347244 12 1 0 -1.089402 1.281582 1.252370 13 1 0 -1.281265 -2.119882 -0.346210 14 1 0 -1.101711 -1.283040 1.246322 15 1 0 1.089864 -1.281067 1.252284 16 1 0 1.271707 -2.128512 -0.334451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5330258 3.7600649 2.3796689 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8100060431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602797546 A.U. after 10 cycles Convg = 0.9521D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001306 -0.000462443 -0.000316587 2 6 -0.000044512 0.000213231 0.000251486 3 6 -0.000133809 0.000189027 -0.000217803 4 6 0.000198345 0.000257177 0.000130228 5 6 -0.000296001 0.000176712 -0.000021969 6 6 0.000370795 -0.000381989 0.000081850 7 1 -0.000021480 -0.000052849 -0.000031051 8 1 0.000111670 0.000047738 0.000143126 9 1 -0.000136060 0.000004647 -0.000128436 10 1 -0.000056335 -0.000106427 -0.000027736 11 1 0.000034796 -0.000001506 0.000096154 12 1 0.000007365 -0.000040623 0.000045931 13 1 0.000023031 0.000028313 -0.000022766 14 1 0.000035628 0.000081642 0.000126404 15 1 -0.000113839 0.000010190 -0.000018725 16 1 0.000019101 0.000037160 -0.000090105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462443 RMS 0.000158823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000588211 RMS 0.000108608 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.17135 0.00824 0.01419 0.01591 0.02058 Eigenvalues --- 0.02444 0.04027 0.04133 0.05309 0.06140 Eigenvalues --- 0.06267 0.06347 0.06466 0.06665 0.07289 Eigenvalues --- 0.07873 0.07965 0.08159 0.08304 0.08706 Eigenvalues --- 0.09786 0.10246 0.12260 0.14981 0.14987 Eigenvalues --- 0.15938 0.19273 0.23013 0.36028 0.36028 Eigenvalues --- 0.36028 0.36050 0.36058 0.36059 0.36060 Eigenvalues --- 0.36128 0.36367 0.37174 0.38003 0.39357 Eigenvalues --- 0.41493 0.492481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.17993 0.00020 0.00155 -0.20685 0.00140 R6 R7 R8 R9 R10 1 0.60338 -0.00232 0.00127 -0.20779 0.00089 R11 R12 R13 R14 R15 1 -0.00278 0.17951 0.00106 0.00134 -0.00016 R16 A1 A2 A3 A4 1 -0.56378 -0.04116 -0.03118 -0.00422 -0.00438 A5 A6 A7 A8 A9 1 0.00151 -0.00331 -0.08832 0.03147 0.02098 A10 A11 A12 A13 A14 1 0.01457 -0.03732 0.00523 -0.08926 -0.03638 A15 A16 A17 A18 A19 1 0.01197 0.02110 0.03247 0.00539 -0.00469 A20 A21 A22 A23 A24 1 -0.00375 0.00225 -0.02820 -0.04021 -0.00645 A25 A26 A27 A28 A29 1 0.10534 0.01306 0.02951 0.10564 0.02673 A30 D1 D2 D3 D4 1 0.01179 0.10741 0.12669 -0.05091 -0.03164 D5 D6 D7 D8 D9 1 0.06747 0.09639 -0.02266 0.04917 0.07810 D10 D11 D12 D13 D14 1 -0.04096 -0.00647 -0.01012 -0.01150 -0.00116 D15 D16 D17 D18 D19 1 -0.00481 -0.00619 -0.00264 -0.00629 -0.00766 D20 D21 D22 D23 D24 1 -0.06048 -0.04232 0.02899 0.04714 -0.09288 D25 D26 D27 D28 D29 1 -0.07473 0.05444 -0.10085 0.03506 -0.12023 D30 D31 D32 D33 D34 1 0.03672 0.05600 -0.00690 -0.00298 -0.00388 D35 D36 D37 D38 D39 1 -0.00915 -0.00522 -0.00612 -0.01312 -0.00920 D40 D41 D42 1 -0.01010 -0.03116 -0.05054 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06439 0.17993 -0.00015 -0.17135 2 R2 0.00413 0.00020 -0.00004 0.00824 3 R3 0.00342 0.00155 -0.00001 0.01419 4 R4 -0.06474 -0.20685 0.00025 0.01591 5 R5 0.00000 0.00140 0.00000 0.02058 6 R6 0.57731 0.60338 -0.00006 0.02444 7 R7 -0.00422 -0.00232 0.00009 0.04027 8 R8 -0.00351 0.00127 -0.00001 0.04133 9 R9 -0.06487 -0.20779 -0.00001 0.05309 10 R10 -0.00351 0.00089 0.00002 0.06140 11 R11 -0.00422 -0.00278 0.00007 0.06267 12 R12 0.06425 0.17951 0.00014 0.06347 13 R13 0.00000 0.00106 0.00000 0.06466 14 R14 0.00342 0.00134 -0.00008 0.06665 15 R15 0.00413 -0.00016 0.00001 0.07289 16 R16 -0.58131 -0.56378 0.00001 0.07873 17 A1 -0.05362 -0.04116 -0.00009 0.07965 18 A2 -0.02772 -0.03118 0.00006 0.08159 19 A3 -0.01141 -0.00422 0.00000 0.08304 20 A4 0.00035 -0.00438 0.00000 0.08706 21 A5 -0.01022 0.00151 -0.00002 0.09786 22 A6 0.00943 -0.00331 -0.00010 0.10246 23 A7 -0.10697 -0.08832 -0.00007 0.12260 24 A8 0.03911 0.03147 -0.00005 0.14981 25 A9 0.01361 0.02098 -0.00004 0.14987 26 A10 -0.03757 0.01457 0.00000 0.15938 27 A11 -0.00097 -0.03732 0.00001 0.19273 28 A12 0.02419 0.00523 0.00008 0.23013 29 A13 -0.10654 -0.08926 -0.00004 0.36028 30 A14 -0.01016 -0.03638 0.00001 0.36028 31 A15 -0.04661 0.01197 0.00000 0.36028 32 A16 0.02061 0.02110 0.00006 0.36050 33 A17 0.04633 0.03247 0.00004 0.36058 34 A18 0.01848 0.00539 0.00000 0.36059 35 A19 -0.00074 -0.00469 0.00002 0.36060 36 A20 0.00996 -0.00375 -0.00001 0.36128 37 A21 -0.00970 0.00225 0.00000 0.36367 38 A22 -0.02049 -0.02820 0.00000 0.37174 39 A23 -0.04623 -0.04021 0.00018 0.38003 40 A24 -0.01842 -0.00645 0.00000 0.39357 41 A25 0.10921 0.10534 0.00001 0.41493 42 A26 0.05431 0.01306 -0.00091 0.49248 43 A27 0.01579 0.02951 0.000001000.00000 44 A28 0.10978 0.10564 0.000001000.00000 45 A29 0.00734 0.02673 0.000001000.00000 46 A30 0.04600 0.01179 0.000001000.00000 47 D1 0.17071 0.10741 0.000001000.00000 48 D2 0.17014 0.12669 0.000001000.00000 49 D3 -0.02293 -0.05091 0.000001000.00000 50 D4 -0.02350 -0.03164 0.000001000.00000 51 D5 0.05715 0.06747 0.000001000.00000 52 D6 0.16054 0.09639 0.000001000.00000 53 D7 -0.00335 -0.02266 0.000001000.00000 54 D8 0.05372 0.04917 0.000001000.00000 55 D9 0.15711 0.07810 0.000001000.00000 56 D10 -0.00677 -0.04096 0.000001000.00000 57 D11 0.00011 -0.00647 0.000001000.00000 58 D12 0.00067 -0.01012 0.000001000.00000 59 D13 0.01162 -0.01150 0.000001000.00000 60 D14 -0.01590 -0.00116 0.000001000.00000 61 D15 -0.01533 -0.00481 0.000001000.00000 62 D16 -0.00439 -0.00619 0.000001000.00000 63 D17 0.00415 -0.00264 0.000001000.00000 64 D18 0.00472 -0.00629 0.000001000.00000 65 D19 0.01566 -0.00766 0.000001000.00000 66 D20 -0.05736 -0.06048 0.000001000.00000 67 D21 -0.05392 -0.04232 0.000001000.00000 68 D22 0.01141 0.02899 0.000001000.00000 69 D23 0.01485 0.04714 0.000001000.00000 70 D24 -0.16833 -0.09288 0.000001000.00000 71 D25 -0.16489 -0.07473 0.000001000.00000 72 D26 0.01596 0.05444 0.000001000.00000 73 D27 -0.16394 -0.10085 0.000001000.00000 74 D28 0.01652 0.03506 0.000001000.00000 75 D29 -0.16338 -0.12023 0.000001000.00000 76 D30 0.05186 0.03672 0.000001000.00000 77 D31 0.05129 0.05600 0.000001000.00000 78 D32 -0.00020 -0.00690 0.000001000.00000 79 D33 0.00066 -0.00298 0.000001000.00000 80 D34 0.01235 -0.00388 0.000001000.00000 81 D35 -0.00770 -0.00915 0.000001000.00000 82 D36 -0.00684 -0.00522 0.000001000.00000 83 D37 0.00485 -0.00612 0.000001000.00000 84 D38 -0.00615 -0.01312 0.000001000.00000 85 D39 -0.00529 -0.00920 0.000001000.00000 86 D40 0.00640 -0.01010 0.000001000.00000 87 D41 -0.05160 -0.03116 0.000001000.00000 88 D42 -0.05104 -0.05054 0.000001000.00000 RFO step: Lambda0=1.279690282D-07 Lambda=-6.94418216D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152840 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61156 -0.00059 0.00000 -0.00100 -0.00100 2.61057 R2 2.02955 -0.00003 0.00000 -0.00011 -0.00011 2.02944 R3 2.03000 0.00002 0.00000 0.00001 0.00001 2.03001 R4 2.61162 -0.00031 0.00000 -0.00096 -0.00096 2.61066 R5 2.03415 -0.00005 0.00000 -0.00012 -0.00012 2.03403 R6 4.03951 -0.00007 0.00000 0.00431 0.00431 4.04382 R7 2.02957 -0.00001 0.00000 -0.00011 -0.00011 2.02946 R8 2.02994 0.00006 0.00000 0.00004 0.00004 2.02998 R9 2.61140 -0.00032 0.00000 -0.00096 -0.00096 2.61044 R10 2.02996 0.00007 0.00000 0.00006 0.00006 2.03002 R11 2.02955 -0.00002 0.00000 -0.00012 -0.00012 2.02943 R12 2.61179 -0.00058 0.00000 -0.00099 -0.00099 2.61080 R13 2.03414 -0.00005 0.00000 -0.00011 -0.00011 2.03403 R14 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02996 R15 2.02956 -0.00002 0.00000 -0.00009 -0.00009 2.02947 R16 4.04021 0.00010 0.00000 0.00349 0.00349 4.04371 A1 2.08803 0.00000 0.00000 0.00058 0.00058 2.08861 A2 2.07428 -0.00003 0.00000 -0.00014 -0.00014 2.07414 A3 2.00120 0.00003 0.00000 0.00066 0.00066 2.00186 A4 2.12365 -0.00004 0.00000 -0.00006 -0.00006 2.12358 A5 2.05002 0.00000 0.00000 0.00016 0.00016 2.05018 A6 2.05003 0.00003 0.00000 0.00031 0.00031 2.05033 A7 1.80624 -0.00002 0.00000 -0.00161 -0.00161 1.80463 A8 2.08740 -0.00003 0.00000 0.00047 0.00047 2.08786 A9 2.07414 0.00003 0.00000 0.00053 0.00053 2.07467 A10 1.76590 -0.00003 0.00000 -0.00124 -0.00124 1.76467 A11 1.59540 -0.00002 0.00000 -0.00104 -0.00104 1.59436 A12 2.00053 0.00004 0.00000 0.00104 0.00104 2.00157 A13 1.80566 -0.00001 0.00000 -0.00156 -0.00156 1.80410 A14 1.59643 -0.00001 0.00000 -0.00105 -0.00105 1.59538 A15 1.76491 -0.00005 0.00000 -0.00128 -0.00128 1.76363 A16 2.07354 0.00001 0.00000 0.00046 0.00046 2.07400 A17 2.08816 -0.00001 0.00000 0.00053 0.00053 2.08869 A18 2.00065 0.00004 0.00000 0.00103 0.00103 2.00168 A19 2.12372 -0.00004 0.00000 -0.00010 -0.00010 2.12362 A20 2.04981 0.00006 0.00000 0.00045 0.00045 2.05026 A21 2.05014 -0.00002 0.00000 0.00007 0.00007 2.05020 A22 2.07503 -0.00002 0.00000 -0.00014 -0.00015 2.07488 A23 2.08713 -0.00001 0.00000 0.00059 0.00059 2.08772 A24 2.00108 0.00003 0.00000 0.00066 0.00066 2.00174 A25 1.80551 -0.00002 0.00000 -0.00140 -0.00141 1.80410 A26 1.76345 0.00001 0.00000 -0.00045 -0.00045 1.76301 A27 1.59583 0.00002 0.00000 -0.00027 -0.00027 1.59556 A28 1.80609 -0.00002 0.00000 -0.00144 -0.00144 1.80465 A29 1.59484 0.00001 0.00000 -0.00030 -0.00030 1.59454 A30 1.76441 0.00003 0.00000 -0.00038 -0.00038 1.76403 D1 3.07166 0.00005 0.00000 0.00154 0.00154 3.07320 D2 0.30312 0.00005 0.00000 0.00027 0.00027 0.30339 D3 -0.60271 0.00004 0.00000 0.00401 0.00401 -0.59870 D4 2.91194 0.00004 0.00000 0.00274 0.00274 2.91468 D5 -1.12449 -0.00007 0.00000 -0.00358 -0.00358 -1.12806 D6 -3.06952 -0.00001 0.00000 -0.00113 -0.00112 -3.07065 D7 0.60799 -0.00010 0.00000 -0.00560 -0.00560 0.60239 D8 1.64405 -0.00008 0.00000 -0.00234 -0.00234 1.64171 D9 -0.30098 -0.00002 0.00000 0.00012 0.00012 -0.30087 D10 -2.90666 -0.00011 0.00000 -0.00435 -0.00436 -2.91101 D11 -0.00573 0.00002 0.00000 0.00086 0.00086 -0.00488 D12 2.09066 0.00003 0.00000 0.00077 0.00077 2.09143 D13 -2.17736 0.00006 0.00000 0.00144 0.00144 -2.17592 D14 2.16570 -0.00003 0.00000 0.00020 0.00020 2.16590 D15 -2.02109 -0.00002 0.00000 0.00011 0.00011 -2.02098 D16 -0.00592 0.00001 0.00000 0.00078 0.00078 -0.00514 D17 -2.10255 0.00000 0.00000 0.00088 0.00088 -2.10168 D18 -0.00616 0.00001 0.00000 0.00079 0.00079 -0.00537 D19 2.00901 0.00004 0.00000 0.00145 0.00145 2.01046 D20 1.12988 0.00005 0.00000 0.00275 0.00275 1.13262 D21 -1.63858 0.00006 0.00000 0.00147 0.00147 -1.63711 D22 -0.60328 0.00007 0.00000 0.00477 0.00477 -0.59851 D23 2.91145 0.00008 0.00000 0.00349 0.00349 2.91494 D24 3.07363 -0.00002 0.00000 0.00032 0.00031 3.07395 D25 0.30518 -0.00001 0.00000 -0.00096 -0.00097 0.30421 D26 0.60770 -0.00008 0.00000 -0.00495 -0.00495 0.60275 D27 -3.06725 -0.00008 0.00000 -0.00248 -0.00248 -3.06973 D28 -2.90710 -0.00007 0.00000 -0.00359 -0.00359 -2.91069 D29 -0.29886 -0.00008 0.00000 -0.00112 -0.00112 -0.29999 D30 1.12989 0.00005 0.00000 0.00280 0.00280 1.13270 D31 -1.63865 0.00005 0.00000 0.00153 0.00153 -1.63711 D32 -0.00584 0.00002 0.00000 0.00090 0.00090 -0.00494 D33 -2.10340 0.00005 0.00000 0.00138 0.00138 -2.10201 D34 2.16460 0.00001 0.00000 0.00082 0.00082 2.16542 D35 -2.17664 0.00002 0.00000 0.00101 0.00101 -2.17563 D36 2.00899 0.00005 0.00000 0.00149 0.00149 2.01048 D37 -0.00620 0.00001 0.00000 0.00092 0.00092 -0.00528 D38 2.09112 -0.00001 0.00000 0.00045 0.00045 2.09157 D39 -0.00643 0.00001 0.00000 0.00092 0.00092 -0.00551 D40 -2.02162 -0.00002 0.00000 0.00036 0.00036 -2.02126 D41 -1.12431 -0.00007 0.00000 -0.00369 -0.00369 -1.12800 D42 1.64407 -0.00006 0.00000 -0.00233 -0.00233 1.64174 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.006484 0.001800 NO RMS Displacement 0.001528 0.001200 NO Predicted change in Energy=-3.408195D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712512 2.300164 -1.247117 2 6 0 -0.450624 1.015728 -1.683067 3 6 0 -0.631297 -0.080128 -0.861480 4 6 0 0.808568 0.222371 0.692369 5 6 0 1.423974 1.405320 0.331630 6 6 0 0.734064 2.601900 0.300552 7 1 0 -0.501156 3.133453 -1.890772 8 1 0 0.211746 0.902207 -2.523862 9 1 0 2.327433 1.337899 -0.249553 10 1 0 -0.039731 2.773652 1.025583 11 1 0 1.227113 3.489922 -0.048283 12 1 0 -1.521641 2.458785 -0.558548 13 1 0 -0.355708 -1.057292 -1.211561 14 1 0 -1.437415 -0.068828 -0.151553 15 1 0 0.036772 0.246689 1.439187 16 1 0 1.358538 -0.698858 0.645524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381453 0.000000 3 C 2.412696 1.381503 0.000000 4 C 3.223742 2.803155 2.139899 0.000000 5 C 2.803169 2.779370 2.802535 1.381385 0.000000 6 C 2.139838 2.802529 3.226113 2.412722 1.381573 7 H 1.073934 2.128486 3.376904 4.106384 3.410519 8 H 2.106802 1.076363 2.106946 3.341036 3.142683 9 H 3.341011 3.142667 3.337565 2.106791 1.076363 10 H 2.417021 3.255136 3.472034 2.709184 2.120457 11 H 2.571939 3.407191 4.106122 3.376483 2.128064 12 H 1.074233 2.119913 2.707500 3.463555 3.252514 13 H 3.376549 2.128084 1.073944 2.572553 3.407809 14 H 2.708850 2.120272 1.074220 2.416908 3.254862 15 H 3.463295 3.252298 2.417890 1.074242 2.119772 16 H 4.106758 3.411042 2.571640 1.073930 2.128468 6 7 8 9 10 6 C 0.000000 7 H 2.571034 0.000000 8 H 3.337527 2.426415 0.000000 9 H 2.106926 3.730755 3.136630 0.000000 10 H 1.074211 2.974474 4.020462 3.048086 0.000000 11 H 1.073949 2.551225 3.722329 2.425370 1.808625 12 H 2.418003 1.808697 3.047954 4.020850 2.191955 13 H 4.106553 4.247920 2.425650 3.723123 4.447560 14 H 3.471673 3.762455 3.048031 4.020270 3.379181 15 H 2.707346 4.439752 4.020706 3.047902 2.561730 16 H 3.376977 4.957606 3.731427 2.426581 3.762702 11 12 13 14 15 11 H 0.000000 12 H 2.979808 0.000000 13 H 4.953352 3.761466 0.000000 14 H 4.446918 2.561556 1.808526 0.000000 15 H 3.761388 3.363475 2.980079 2.191629 0.000000 16 H 4.247884 4.440262 2.552622 2.974832 1.808598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.066995 -1.208139 0.180701 2 6 0 1.389671 -0.003742 -0.414043 3 6 0 1.072872 1.204545 0.176068 4 6 0 -1.067019 1.208159 0.180641 5 6 0 -1.389689 0.003792 -0.414010 6 6 0 -1.072834 -1.204552 0.176119 7 1 0 1.271711 -2.127495 -0.335254 8 1 0 1.568289 -0.006312 -1.475479 9 1 0 -1.568315 0.006222 -1.475445 10 1 0 -1.100763 -1.282034 1.247168 11 1 0 -1.279483 -2.120311 -0.345464 12 1 0 1.091185 -1.279809 1.252268 13 1 0 1.280209 2.120405 -0.345054 14 1 0 1.100603 1.281724 1.247153 15 1 0 -1.091019 1.279673 1.252231 16 1 0 -1.272383 2.127555 -0.334977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350087 3.7589586 2.3803513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8342533489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602801262 A.U. after 13 cycles Convg = 0.5333D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102775 -0.000048240 -0.000029658 2 6 -0.000204459 0.000012788 -0.000041052 3 6 0.000035017 0.000009747 -0.000031317 4 6 0.000035699 0.000009434 -0.000012071 5 6 0.000015529 0.000096601 0.000188612 6 6 0.000047737 -0.000065122 -0.000108933 7 1 -0.000025726 -0.000029240 -0.000029330 8 1 0.000065156 0.000007887 0.000063569 9 1 -0.000057216 -0.000018725 -0.000068799 10 1 -0.000007546 -0.000028963 0.000008314 11 1 0.000012170 0.000014762 0.000075495 12 1 -0.000017522 0.000019135 -0.000010373 13 1 -0.000023122 -0.000003391 -0.000005109 14 1 -0.000003603 0.000025092 0.000005025 15 1 0.000004769 -0.000019789 0.000018577 16 1 0.000020343 0.000018025 -0.000022951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204459 RMS 0.000056812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079795 RMS 0.000023652 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.17107 0.00848 0.01422 0.01590 0.02058 Eigenvalues --- 0.02386 0.04021 0.04129 0.05306 0.06157 Eigenvalues --- 0.06244 0.06320 0.06463 0.06651 0.07310 Eigenvalues --- 0.07874 0.07940 0.08160 0.08300 0.08703 Eigenvalues --- 0.09774 0.10237 0.12059 0.14986 0.14995 Eigenvalues --- 0.15915 0.19260 0.23036 0.36028 0.36028 Eigenvalues --- 0.36029 0.36051 0.36057 0.36059 0.36059 Eigenvalues --- 0.36130 0.36367 0.37175 0.38033 0.39356 Eigenvalues --- 0.41488 0.496231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18024 0.00028 0.00163 -0.20677 0.00120 R6 R7 R8 R9 R10 1 0.60546 -0.00234 0.00112 -0.20768 0.00076 R11 R12 R13 R14 R15 1 -0.00282 0.17982 0.00086 0.00142 -0.00007 R16 A1 A2 A3 A4 1 -0.56163 -0.04083 -0.03093 -0.00420 -0.00259 A5 A6 A7 A8 A9 1 0.00073 -0.00369 -0.08869 0.03205 0.02069 A10 A11 A12 A13 A14 1 0.01577 -0.03997 0.00534 -0.08961 -0.03892 A15 A16 A17 A18 A19 1 0.01312 0.02075 0.03303 0.00551 -0.00280 A20 A21 A22 A23 A24 1 -0.00412 0.00136 -0.02789 -0.03997 -0.00644 A25 A26 A27 A28 A29 1 0.10516 0.01263 0.02960 0.10548 0.02676 A30 D1 D2 D3 D4 1 0.01149 0.10651 0.12405 -0.05140 -0.03385 D5 D6 D7 D8 D9 1 0.06789 0.09532 -0.02573 0.05124 0.07867 D10 D11 D12 D13 D14 1 -0.04239 -0.00621 -0.01074 -0.01238 0.00027 D15 D16 D17 D18 D19 1 -0.00427 -0.00591 -0.00151 -0.00605 -0.00769 D20 D21 D22 D23 D24 1 -0.06119 -0.04465 0.03163 0.04816 -0.09216 D25 D26 D27 D28 D29 1 -0.07563 0.05462 -0.10035 0.03697 -0.11799 D30 D31 D32 D33 D34 1 0.03628 0.05382 -0.00657 -0.00277 -0.00364 D35 D36 D37 D38 D39 1 -0.00877 -0.00496 -0.00583 -0.01271 -0.00890 D40 D41 D42 1 -0.00978 -0.03098 -0.04863 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06443 0.18024 0.00000 -0.17107 2 R2 0.00413 0.00028 0.00003 0.00848 3 R3 0.00342 0.00163 0.00000 0.01422 4 R4 -0.06476 -0.20677 0.00004 0.01590 5 R5 0.00000 0.00120 0.00000 0.02058 6 R6 0.57731 0.60546 -0.00005 0.02386 7 R7 -0.00422 -0.00234 -0.00003 0.04021 8 R8 -0.00351 0.00112 0.00000 0.04129 9 R9 -0.06490 -0.20768 -0.00001 0.05306 10 R10 -0.00351 0.00076 0.00001 0.06157 11 R11 -0.00422 -0.00282 0.00000 0.06244 12 R12 0.06427 0.17982 0.00000 0.06320 13 R13 0.00000 0.00086 0.00000 0.06463 14 R14 0.00342 0.00142 -0.00002 0.06651 15 R15 0.00413 -0.00007 -0.00001 0.07310 16 R16 -0.58112 -0.56163 0.00000 0.07874 17 A1 -0.05343 -0.04083 0.00003 0.07940 18 A2 -0.02758 -0.03093 0.00001 0.08160 19 A3 -0.01131 -0.00420 -0.00001 0.08300 20 A4 0.00030 -0.00259 0.00000 0.08703 21 A5 -0.01024 0.00073 0.00000 0.09774 22 A6 0.00952 -0.00369 0.00001 0.10237 23 A7 -0.10706 -0.08869 0.00012 0.12059 24 A8 0.03886 0.03205 0.00001 0.14986 25 A9 0.01337 0.02069 0.00000 0.14995 26 A10 -0.03750 0.01577 0.00000 0.15915 27 A11 -0.00094 -0.03997 0.00000 0.19260 28 A12 0.02404 0.00534 0.00009 0.23036 29 A13 -0.10663 -0.08961 0.00000 0.36028 30 A14 -0.01013 -0.03892 0.00000 0.36028 31 A15 -0.04651 0.01312 0.00000 0.36029 32 A16 0.02038 0.02075 0.00000 0.36051 33 A17 0.04602 0.03303 0.00001 0.36057 34 A18 0.01831 0.00551 0.00000 0.36059 35 A19 -0.00067 -0.00280 0.00000 0.36059 36 A20 0.00998 -0.00412 -0.00001 0.36130 37 A21 -0.00978 0.00136 0.00000 0.36367 38 A22 -0.02033 -0.02789 0.00000 0.37175 39 A23 -0.04608 -0.03997 0.00007 0.38033 40 A24 -0.01833 -0.00644 0.00000 0.39356 41 A25 0.10917 0.10516 0.00000 0.41488 42 A26 0.05420 0.01263 -0.00012 0.49623 43 A27 0.01591 0.02960 0.000001000.00000 44 A28 0.10973 0.10548 0.000001000.00000 45 A29 0.00745 0.02676 0.000001000.00000 46 A30 0.04591 0.01149 0.000001000.00000 47 D1 0.17093 0.10651 0.000001000.00000 48 D2 0.17027 0.12405 0.000001000.00000 49 D3 -0.02280 -0.05140 0.000001000.00000 50 D4 -0.02346 -0.03385 0.000001000.00000 51 D5 0.05710 0.06789 0.000001000.00000 52 D6 0.16054 0.09532 0.000001000.00000 53 D7 -0.00350 -0.02573 0.000001000.00000 54 D8 0.05375 0.05124 0.000001000.00000 55 D9 0.15719 0.07867 0.000001000.00000 56 D10 -0.00685 -0.04239 0.000001000.00000 57 D11 0.00008 -0.00621 0.000001000.00000 58 D12 0.00064 -0.01074 0.000001000.00000 59 D13 0.01152 -0.01238 0.000001000.00000 60 D14 -0.01582 0.00027 0.000001000.00000 61 D15 -0.01525 -0.00427 0.000001000.00000 62 D16 -0.00438 -0.00591 0.000001000.00000 63 D17 0.00415 -0.00151 0.000001000.00000 64 D18 0.00471 -0.00605 0.000001000.00000 65 D19 0.01559 -0.00769 0.000001000.00000 66 D20 -0.05733 -0.06119 0.000001000.00000 67 D21 -0.05395 -0.04465 0.000001000.00000 68 D22 0.01154 0.03163 0.000001000.00000 69 D23 0.01492 0.04816 0.000001000.00000 70 D24 -0.16836 -0.09216 0.000001000.00000 71 D25 -0.16498 -0.07563 0.000001000.00000 72 D26 0.01584 0.05462 0.000001000.00000 73 D27 -0.16413 -0.10035 0.000001000.00000 74 D28 0.01646 0.03697 0.000001000.00000 75 D29 -0.16350 -0.11799 0.000001000.00000 76 D30 0.05210 0.03628 0.000001000.00000 77 D31 0.05144 0.05382 0.000001000.00000 78 D32 -0.00016 -0.00657 0.000001000.00000 79 D33 0.00066 -0.00277 0.000001000.00000 80 D34 0.01227 -0.00364 0.000001000.00000 81 D35 -0.00757 -0.00877 0.000001000.00000 82 D36 -0.00675 -0.00496 0.000001000.00000 83 D37 0.00486 -0.00583 0.000001000.00000 84 D38 -0.00611 -0.01271 0.000001000.00000 85 D39 -0.00529 -0.00890 0.000001000.00000 86 D40 0.00632 -0.00978 0.000001000.00000 87 D41 -0.05183 -0.03098 0.000001000.00000 88 D42 -0.05120 -0.04863 0.000001000.00000 RFO step: Lambda0=3.201186538D-11 Lambda=-5.60557863D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055025 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 -0.00008 0.00000 0.00000 0.00000 2.61056 R2 2.02944 -0.00001 0.00000 -0.00003 -0.00003 2.02941 R3 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R4 2.61066 -0.00003 0.00000 0.00000 0.00000 2.61066 R5 2.03403 -0.00001 0.00000 0.00005 0.00005 2.03408 R6 4.04382 0.00005 0.00000 0.00067 0.00067 4.04449 R7 2.02946 0.00000 0.00000 0.00000 0.00000 2.02946 R8 2.02998 0.00001 0.00000 0.00001 0.00001 2.03000 R9 2.61044 -0.00003 0.00000 0.00002 0.00002 2.61046 R10 2.03002 0.00001 0.00000 0.00002 0.00002 2.03004 R11 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R12 2.61080 -0.00008 0.00000 -0.00004 -0.00004 2.61076 R13 2.03403 -0.00001 0.00000 0.00005 0.00005 2.03409 R14 2.02996 0.00001 0.00000 0.00002 0.00002 2.02998 R15 2.02947 -0.00001 0.00000 -0.00002 -0.00002 2.02945 R16 4.04371 0.00006 0.00000 0.00071 0.00071 4.04442 A1 2.08861 -0.00001 0.00000 0.00001 0.00001 2.08863 A2 2.07414 -0.00001 0.00000 0.00004 0.00004 2.07418 A3 2.00186 0.00000 0.00000 0.00002 0.00002 2.00188 A4 2.12358 0.00003 0.00000 -0.00002 -0.00002 2.12356 A5 2.05018 -0.00002 0.00000 -0.00001 -0.00001 2.05016 A6 2.05033 -0.00003 0.00000 -0.00014 -0.00014 2.05019 A7 1.80463 0.00000 0.00000 -0.00015 -0.00015 1.80447 A8 2.08786 -0.00001 0.00000 0.00002 0.00002 2.08788 A9 2.07467 0.00000 0.00000 0.00004 0.00004 2.07471 A10 1.76467 0.00001 0.00000 -0.00010 -0.00010 1.76457 A11 1.59436 0.00000 0.00000 0.00008 0.00008 1.59444 A12 2.00157 0.00000 0.00000 0.00004 0.00004 2.00161 A13 1.80410 0.00000 0.00000 -0.00009 -0.00009 1.80400 A14 1.59538 0.00000 0.00000 0.00003 0.00003 1.59542 A15 1.76363 0.00001 0.00000 -0.00011 -0.00011 1.76353 A16 2.07400 0.00000 0.00000 0.00009 0.00009 2.07409 A17 2.08869 -0.00001 0.00000 -0.00004 -0.00004 2.08865 A18 2.00168 0.00000 0.00000 0.00004 0.00004 2.00171 A19 2.12362 0.00003 0.00000 -0.00002 -0.00002 2.12360 A20 2.05026 -0.00002 0.00000 -0.00007 -0.00007 2.05019 A21 2.05020 -0.00003 0.00000 -0.00008 -0.00008 2.05012 A22 2.07488 -0.00001 0.00000 -0.00002 -0.00002 2.07486 A23 2.08772 -0.00001 0.00000 0.00007 0.00007 2.08779 A24 2.00174 0.00000 0.00000 0.00003 0.00003 2.00177 A25 1.80410 0.00000 0.00000 -0.00009 -0.00009 1.80401 A26 1.76301 0.00003 0.00000 0.00007 0.00007 1.76308 A27 1.59556 0.00000 0.00000 -0.00012 -0.00012 1.59545 A28 1.80465 0.00000 0.00000 -0.00017 -0.00017 1.80448 A29 1.59454 0.00000 0.00000 -0.00008 -0.00008 1.59446 A30 1.76403 0.00004 0.00000 0.00009 0.00009 1.76412 D1 3.07320 0.00001 0.00000 -0.00004 -0.00004 3.07316 D2 0.30339 0.00005 0.00000 0.00052 0.00052 0.30391 D3 -0.59870 -0.00003 0.00000 0.00011 0.00011 -0.59859 D4 2.91468 0.00001 0.00000 0.00068 0.00068 2.91535 D5 -1.12806 0.00002 0.00000 -0.00062 -0.00062 -1.12868 D6 -3.07065 0.00001 0.00000 -0.00040 -0.00040 -3.07105 D7 0.60239 0.00002 0.00000 -0.00061 -0.00061 0.60178 D8 1.64171 -0.00003 0.00000 -0.00116 -0.00116 1.64055 D9 -0.30087 -0.00003 0.00000 -0.00094 -0.00094 -0.30181 D10 -2.91101 -0.00002 0.00000 -0.00115 -0.00115 -2.91217 D11 -0.00488 0.00002 0.00000 0.00072 0.00072 -0.00415 D12 2.09143 0.00002 0.00000 0.00082 0.00082 2.09225 D13 -2.17592 0.00002 0.00000 0.00085 0.00085 -2.17507 D14 2.16590 0.00001 0.00000 0.00064 0.00064 2.16654 D15 -2.02098 0.00001 0.00000 0.00073 0.00073 -2.02024 D16 -0.00514 0.00001 0.00000 0.00077 0.00077 -0.00438 D17 -2.10168 0.00001 0.00000 0.00069 0.00069 -2.10098 D18 -0.00537 0.00001 0.00000 0.00078 0.00078 -0.00459 D19 2.01046 0.00002 0.00000 0.00082 0.00082 2.01128 D20 1.13262 -0.00003 0.00000 -0.00006 -0.00006 1.13256 D21 -1.63711 0.00001 0.00000 0.00047 0.00047 -1.63664 D22 -0.59851 -0.00003 0.00000 -0.00007 -0.00007 -0.59859 D23 2.91494 0.00001 0.00000 0.00046 0.00046 2.91540 D24 3.07395 -0.00002 0.00000 -0.00027 -0.00027 3.07367 D25 0.30421 0.00002 0.00000 0.00026 0.00026 0.30447 D26 0.60275 0.00002 0.00000 -0.00083 -0.00083 0.60192 D27 -3.06973 -0.00003 0.00000 -0.00066 -0.00066 -3.07040 D28 -2.91069 -0.00003 0.00000 -0.00136 -0.00136 -2.91205 D29 -0.29999 -0.00007 0.00000 -0.00119 -0.00119 -0.30118 D30 1.13270 -0.00003 0.00000 -0.00007 -0.00007 1.13263 D31 -1.63711 0.00002 0.00000 0.00049 0.00049 -1.63662 D32 -0.00494 0.00001 0.00000 0.00073 0.00073 -0.00421 D33 -2.10201 0.00002 0.00000 0.00080 0.00080 -2.10122 D34 2.16542 0.00002 0.00000 0.00078 0.00078 2.16619 D35 -2.17563 0.00001 0.00000 0.00072 0.00072 -2.17491 D36 2.01048 0.00002 0.00000 0.00079 0.00079 2.01127 D37 -0.00528 0.00002 0.00000 0.00077 0.00077 -0.00451 D38 2.09157 0.00001 0.00000 0.00072 0.00072 2.09229 D39 -0.00551 0.00002 0.00000 0.00079 0.00079 -0.00472 D40 -2.02126 0.00001 0.00000 0.00077 0.00077 -2.02049 D41 -1.12800 0.00001 0.00000 -0.00063 -0.00063 -1.12863 D42 1.64174 -0.00003 0.00000 -0.00116 -0.00116 1.64059 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001698 0.001800 YES RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-2.802763D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3163 1.5091 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 1.5091 1.3163 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1399 1.5527 3.2259 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 1.5091 1.3163 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3816 1.3163 1.5091 -DE/DX = -0.0001 ! ! R13 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1398 3.2259 1.5527 -DE/DX = 0.0001 ! ! A1 A(2,1,7) 119.6687 121.8619 109.9646 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8396 121.8191 109.9634 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.698 116.3187 107.699 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6724 124.8019 124.8019 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4665 119.677 115.5127 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4755 115.5127 119.677 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3974 100.0 64.1187 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6257 115.3198 121.8619 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8699 115.5529 121.8191 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.1079 108.3532 98.0467 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3502 109.4109 108.8814 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6813 107.699 116.3187 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3672 100.0 64.1187 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.4088 112.3255 108.8814 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0488 111.2115 98.0467 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8314 112.8481 121.8191 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6731 112.734 121.8619 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6877 107.699 116.3187 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6744 124.8019 124.8019 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.471 115.5127 119.677 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.468 119.677 115.5127 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.882 121.8191 112.8481 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6174 121.8619 112.734 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6915 116.3187 107.699 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3673 64.1187 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0128 98.0467 113.9035 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.4191 108.8814 115.0661 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3985 64.1187 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3605 108.8814 112.3255 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0713 98.0467 111.2115 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0814 179.0672 -125.22 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.383 0.1732 55.8447 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.303 -1.158 -6.7897 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9986 179.948 174.2751 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.6333 -114.6602 -95.8645 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.935 129.4187 -179.0672 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.5146 2.621 1.158 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 94.0633 64.2751 83.0295 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.2385 -51.6461 -0.1732 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.7889 -178.4437 -179.948 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.2794 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 119.8302 119.9099 116.9626 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.6711 -119.2989 -121.5987 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.0969 121.0668 121.5987 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.7934 -119.0234 -121.4388 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.2947 1.7679 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.4172 -121.771 -116.9626 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.3076 -1.8612 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.1911 118.93 121.4388 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.8946 114.6602 95.8645 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.7995 -64.2751 -83.0295 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.2922 -4.8689 -1.158 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 167.0137 176.1959 179.948 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.1242 -127.1611 179.0672 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4301 53.9036 0.1732 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.5351 1.158 4.8689 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.8827 -179.0672 127.1611 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.7702 -179.948 -176.1959 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.188 -0.1732 -53.9036 -DE/DX = -0.0001 ! ! D30 D(6,1,2,3) 64.8988 95.8645 114.6602 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.7996 -83.0295 -64.2751 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.283 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.4366 -116.9626 -119.9099 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.0691 121.5987 119.2989 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.6546 -121.5987 -117.2184 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.1918 121.4388 122.8717 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -0.3025 0.0 2.0805 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 119.8381 116.9626 117.7233 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -0.3155 0.0 -2.1865 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.8097 -121.4388 -122.9778 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.6297 -95.8645 -114.6602 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 94.065 83.0295 64.2751 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712512 2.300164 -1.247117 2 6 0 -0.450624 1.015728 -1.683067 3 6 0 -0.631297 -0.080128 -0.861480 4 6 0 0.808568 0.222371 0.692369 5 6 0 1.423974 1.405320 0.331630 6 6 0 0.734064 2.601900 0.300552 7 1 0 -0.501156 3.133453 -1.890772 8 1 0 0.211746 0.902207 -2.523862 9 1 0 2.327433 1.337899 -0.249553 10 1 0 -0.039731 2.773652 1.025583 11 1 0 1.227113 3.489922 -0.048283 12 1 0 -1.521641 2.458785 -0.558548 13 1 0 -0.355708 -1.057292 -1.211561 14 1 0 -1.437415 -0.068828 -0.151553 15 1 0 0.036772 0.246689 1.439187 16 1 0 1.358538 -0.698858 0.645524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381453 0.000000 3 C 2.412696 1.381503 0.000000 4 C 3.223742 2.803155 2.139899 0.000000 5 C 2.803169 2.779370 2.802535 1.381385 0.000000 6 C 2.139838 2.802529 3.226113 2.412722 1.381573 7 H 1.073934 2.128486 3.376904 4.106384 3.410519 8 H 2.106802 1.076363 2.106946 3.341036 3.142683 9 H 3.341011 3.142667 3.337565 2.106791 1.076363 10 H 2.417021 3.255136 3.472034 2.709184 2.120457 11 H 2.571939 3.407191 4.106122 3.376483 2.128064 12 H 1.074233 2.119913 2.707500 3.463555 3.252514 13 H 3.376549 2.128084 1.073944 2.572553 3.407809 14 H 2.708850 2.120272 1.074220 2.416908 3.254862 15 H 3.463295 3.252298 2.417890 1.074242 2.119772 16 H 4.106758 3.411042 2.571640 1.073930 2.128468 6 7 8 9 10 6 C 0.000000 7 H 2.571034 0.000000 8 H 3.337527 2.426415 0.000000 9 H 2.106926 3.730755 3.136630 0.000000 10 H 1.074211 2.974474 4.020462 3.048086 0.000000 11 H 1.073949 2.551225 3.722329 2.425370 1.808625 12 H 2.418003 1.808697 3.047954 4.020850 2.191955 13 H 4.106553 4.247920 2.425650 3.723123 4.447560 14 H 3.471673 3.762455 3.048031 4.020270 3.379181 15 H 2.707346 4.439752 4.020706 3.047902 2.561730 16 H 3.376977 4.957606 3.731427 2.426581 3.762702 11 12 13 14 15 11 H 0.000000 12 H 2.979808 0.000000 13 H 4.953352 3.761466 0.000000 14 H 4.446918 2.561556 1.808526 0.000000 15 H 3.761388 3.363475 2.980079 2.191629 0.000000 16 H 4.247884 4.440262 2.552622 2.974832 1.808598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.066995 -1.208139 0.180701 2 6 0 1.389671 -0.003742 -0.414043 3 6 0 1.072872 1.204545 0.176068 4 6 0 -1.067019 1.208159 0.180641 5 6 0 -1.389689 0.003792 -0.414010 6 6 0 -1.072834 -1.204552 0.176119 7 1 0 1.271711 -2.127495 -0.335254 8 1 0 1.568289 -0.006312 -1.475479 9 1 0 -1.568315 0.006222 -1.475445 10 1 0 -1.100763 -1.282034 1.247168 11 1 0 -1.279483 -2.120311 -0.345464 12 1 0 1.091185 -1.279809 1.252268 13 1 0 1.280209 2.120405 -0.345054 14 1 0 1.100603 1.281724 1.247153 15 1 0 -1.091019 1.279673 1.252231 16 1 0 -1.272383 2.127555 -0.334977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350087 3.7589586 2.3803513 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16862 -11.16834 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03906 -0.94467 -0.87849 Alpha occ. eigenvalues -- -0.77585 -0.72505 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56346 -0.54064 -0.52300 -0.50441 -0.48512 Alpha occ. eigenvalues -- -0.47668 -0.31346 -0.29207 Alpha virt. eigenvalues -- 0.14564 0.17070 0.26438 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31834 0.34069 0.35699 0.37644 0.38694 Alpha virt. eigenvalues -- 0.38928 0.42539 0.43026 0.48112 0.53552 Alpha virt. eigenvalues -- 0.59318 0.63301 0.84108 0.87178 0.96819 Alpha virt. eigenvalues -- 0.96902 0.98628 1.00491 1.01014 1.07033 Alpha virt. eigenvalues -- 1.08304 1.09467 1.12976 1.16186 1.18659 Alpha virt. eigenvalues -- 1.25682 1.25800 1.31742 1.32586 1.32657 Alpha virt. eigenvalues -- 1.36837 1.37304 1.37373 1.40837 1.41342 Alpha virt. eigenvalues -- 1.43864 1.46702 1.47401 1.61234 1.78586 Alpha virt. eigenvalues -- 1.84888 1.86664 1.97387 2.11104 2.63443 Alpha virt. eigenvalues -- 2.69599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342122 0.439216 -0.105842 -0.020020 -0.032999 0.081126 2 C 0.439216 5.282070 0.439254 -0.032993 -0.086068 -0.033020 3 C -0.105842 0.439254 5.342263 0.081118 -0.033015 -0.020013 4 C -0.020020 -0.032993 0.081118 5.342064 0.439224 -0.105834 5 C -0.032999 -0.086068 -0.033015 0.439224 5.282067 0.439246 6 C 0.081126 -0.033020 -0.020013 -0.105834 0.439246 5.342317 7 H 0.392437 -0.044175 0.003243 0.000121 0.000418 -0.009532 8 H -0.043423 0.407753 -0.043392 0.000477 -0.000297 0.000466 9 H 0.000480 -0.000297 0.000463 -0.043423 0.407756 -0.043401 10 H -0.016292 -0.000077 0.000327 0.000910 -0.054227 0.395204 11 H -0.009478 0.000421 0.000121 0.003249 -0.044267 0.392456 12 H 0.395235 -0.054354 0.000925 0.000336 -0.000076 -0.016303 13 H 0.003248 -0.044252 0.392463 -0.009462 0.000419 0.000121 14 H 0.000909 -0.054265 0.395210 -0.016303 -0.000077 0.000328 15 H 0.000337 -0.000076 -0.016314 0.395238 -0.054382 0.000924 16 H 0.000121 0.000417 -0.009516 0.392443 -0.044166 0.003242 7 8 9 10 11 12 1 C 0.392437 -0.043423 0.000480 -0.016292 -0.009478 0.395235 2 C -0.044175 0.407753 -0.000297 -0.000077 0.000421 -0.054354 3 C 0.003243 -0.043392 0.000463 0.000327 0.000121 0.000925 4 C 0.000121 0.000477 -0.043423 0.000910 0.003249 0.000336 5 C 0.000418 -0.000297 0.407756 -0.054227 -0.044267 -0.000076 6 C -0.009532 0.000466 -0.043401 0.395204 0.392456 -0.016303 7 H 0.468242 -0.002358 -0.000007 0.000223 -0.000082 -0.023463 8 H -0.002358 0.469573 0.000041 -0.000006 -0.000006 0.002372 9 H -0.000007 0.000041 0.469582 0.002366 -0.002370 -0.000006 10 H 0.000223 -0.000006 0.002366 0.477244 -0.023481 -0.001580 11 H -0.000082 -0.000006 -0.002370 -0.023481 0.468409 0.000231 12 H -0.023463 0.002372 -0.000006 -0.001580 0.000231 0.477453 13 H -0.000059 -0.002370 -0.000006 -0.000004 -0.000001 -0.000028 14 H -0.000029 0.002368 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002374 0.001742 -0.000028 -0.000070 16 H -0.000001 -0.000007 -0.002359 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000909 0.000337 0.000121 2 C -0.044252 -0.054265 -0.000076 0.000417 3 C 0.392463 0.395210 -0.016314 -0.009516 4 C -0.009462 -0.016303 0.395238 0.392443 5 C 0.000419 -0.000077 -0.054382 -0.044166 6 C 0.000121 0.000328 0.000924 0.003242 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002368 -0.000006 -0.000007 9 H -0.000006 -0.000006 0.002374 -0.002359 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001742 -0.000070 -0.000004 13 H 0.468404 -0.023491 0.000231 -0.000081 14 H -0.023491 0.477320 -0.001581 0.000223 15 H 0.000231 -0.001581 0.477523 -0.023474 16 H -0.000081 0.000223 -0.023474 0.468249 Mulliken atomic charges: 1 1 C -0.427178 2 C -0.219553 3 C -0.427294 4 C -0.427144 5 C -0.219555 6 C -0.427328 7 H 0.215026 8 H 0.208816 9 H 0.208813 10 H 0.217751 11 H 0.214890 12 H 0.217590 13 H 0.214869 14 H 0.217726 15 H 0.217567 16 H 0.215003 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005439 2 C -0.010737 3 C 0.005302 4 C 0.005426 5 C -0.010743 6 C 0.005313 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.7764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0005 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8206 YY= -35.7154 ZZ= -36.1421 XY= 0.0147 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9279 YY= 3.1773 ZZ= 2.7506 XY= 0.0147 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 0.0000 ZZZ= 1.4142 XYY= 0.0003 XXY= 0.0059 XXZ= -2.2617 XZZ= 0.0000 YZZ= -0.0028 YYZ= -1.4203 XYZ= 0.0095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1279 YYYY= -307.7541 ZZZZ= -89.1404 XXXY= 0.1052 XXXZ= 0.0001 YYYX= -0.0173 YYYZ= 0.0040 ZZZX= -0.0002 ZZZY= -0.0007 XXYY= -116.4830 XXZZ= -75.9760 YYZZ= -68.2307 XXYZ= -0.0029 YYXZ= -0.0001 ZZXY= 0.0392 N-N= 2.288342533489D+02 E-N=-9.960143312190D+02 KE= 2.312133765416D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt=qst2 freq hf/3-21g geom=connectivity||ReacProd_TSOpt(toboat)||0,1|C,-0.71251173 2,2.3001636589,-1.2471167636|C,-0.4506238774,1.015728406,-1.6830667259 |C,-0.6312974912,-0.0801280025,-0.8614797724|C,0.8085682186,0.22237147 76,0.6923691649|C,1.4239735962,1.4053198882,0.3316298183|C,0.734064082 ,2.6018999196,0.3005519929|H,-0.5011562576,3.1334526681,-1.8907717882| H,0.2117457195,0.9022069428,-2.5238624622|H,2.3274332001,1.3378991189, -0.2495529817|H,-0.0397313534,2.7736522743,1.0255830933|H,1.2271125465 ,3.4899223134,-0.0482834255|H,-1.5216406942,2.4587848627,-0.5585478146 |H,-0.355707581,-1.0572922901,-1.2115607217|H,-1.4374152271,-0.0688284 069,-0.1515534454|H,0.0367724321,0.2466892394,1.4391869229|H,1.3585382 891,-0.6988576305,0.6455237089||Version=IA32W-G03RevE.01|State=1-A|HF= -231.6028013|RMSD=5.333e-009|RMSF=5.681e-005|Thermal=0.|Dipole=-0.0459 295,0.0054783,0.0416278|PG=C01 [X(C6H10)]||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 15:11:03 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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=1,46=1/3; 99//99; ---------------------- ReacProd_TSOpt(toboat) ---------------------- Redundant internal coordinates taken from checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_1\Gaussian Input\ReacProd_TSOpt(toboat).chk Charge = 0 Multiplicity = 1 C,0,-0.712511732,2.3001636589,-1.2471167636 C,0,-0.4506238774,1.015728406,-1.6830667259 C,0,-0.6312974912,-0.0801280025,-0.8614797724 C,0,0.8085682186,0.2223714776,0.6923691649 C,0,1.4239735962,1.4053198882,0.3316298183 C,0,0.734064082,2.6018999196,0.3005519929 H,0,-0.5011562576,3.1334526681,-1.8907717882 H,0,0.2117457195,0.9022069428,-2.5238624622 H,0,2.3274332001,1.3378991189,-0.2495529817 H,0,-0.0397313534,2.7736522743,1.0255830933 H,0,1.2271125465,3.4899223134,-0.0482834255 H,0,-1.5216406942,2.4587848627,-0.5585478146 H,0,-0.355707581,-1.0572922901,-1.2115607217 H,0,-1.4374152271,-0.0688284069,-0.1515534454 H,0,0.0367724321,0.2466892394,1.4391869229 H,0,1.3585382891,-0.6988576305,0.6455237089 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1398 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6687 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8396 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.698 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6724 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4665 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4755 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3974 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6257 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8699 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.1079 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3502 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6813 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3672 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.4088 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0488 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8314 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6731 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6877 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6744 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.471 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.468 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.882 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6174 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6915 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3673 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0128 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.4191 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3985 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3605 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0713 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0814 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.383 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.303 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9986 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.6333 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -175.935 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.5146 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 94.0633 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.2385 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.7889 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.2794 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 119.8302 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.6711 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.0969 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.7934 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) -0.2947 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.4172 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) -0.3076 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.1911 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.8946 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.7995 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.2922 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 167.0137 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.1242 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4301 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.5351 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -175.8827 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.7702 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.188 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.8988 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.7996 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) -0.283 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.4366 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.0691 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.6546 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.1918 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) -0.3025 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 119.8381 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) -0.3155 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.8097 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.6297 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 94.065 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 -0.712512 2.300164 -1.247117 2 6 0 -0.450624 1.015728 -1.683067 3 6 0 -0.631297 -0.080128 -0.861480 4 6 0 0.808568 0.222371 0.692369 5 6 0 1.423974 1.405320 0.331630 6 6 0 0.734064 2.601900 0.300552 7 1 0 -0.501156 3.133453 -1.890772 8 1 0 0.211746 0.902207 -2.523862 9 1 0 2.327433 1.337899 -0.249553 10 1 0 -0.039731 2.773652 1.025583 11 1 0 1.227113 3.489922 -0.048283 12 1 0 -1.521641 2.458785 -0.558548 13 1 0 -0.355708 -1.057292 -1.211561 14 1 0 -1.437415 -0.068828 -0.151553 15 1 0 0.036772 0.246689 1.439187 16 1 0 1.358538 -0.698858 0.645524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381453 0.000000 3 C 2.412696 1.381503 0.000000 4 C 3.223742 2.803155 2.139899 0.000000 5 C 2.803169 2.779370 2.802535 1.381385 0.000000 6 C 2.139838 2.802529 3.226113 2.412722 1.381573 7 H 1.073934 2.128486 3.376904 4.106384 3.410519 8 H 2.106802 1.076363 2.106946 3.341036 3.142683 9 H 3.341011 3.142667 3.337565 2.106791 1.076363 10 H 2.417021 3.255136 3.472034 2.709184 2.120457 11 H 2.571939 3.407191 4.106122 3.376483 2.128064 12 H 1.074233 2.119913 2.707500 3.463555 3.252514 13 H 3.376549 2.128084 1.073944 2.572553 3.407809 14 H 2.708850 2.120272 1.074220 2.416908 3.254862 15 H 3.463295 3.252298 2.417890 1.074242 2.119772 16 H 4.106758 3.411042 2.571640 1.073930 2.128468 6 7 8 9 10 6 C 0.000000 7 H 2.571034 0.000000 8 H 3.337527 2.426415 0.000000 9 H 2.106926 3.730755 3.136630 0.000000 10 H 1.074211 2.974474 4.020462 3.048086 0.000000 11 H 1.073949 2.551225 3.722329 2.425370 1.808625 12 H 2.418003 1.808697 3.047954 4.020850 2.191955 13 H 4.106553 4.247920 2.425650 3.723123 4.447560 14 H 3.471673 3.762455 3.048031 4.020270 3.379181 15 H 2.707346 4.439752 4.020706 3.047902 2.561730 16 H 3.376977 4.957606 3.731427 2.426581 3.762702 11 12 13 14 15 11 H 0.000000 12 H 2.979808 0.000000 13 H 4.953352 3.761466 0.000000 14 H 4.446918 2.561556 1.808526 0.000000 15 H 3.761388 3.363475 2.980079 2.191629 0.000000 16 H 4.247884 4.440262 2.552622 2.974832 1.808598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.066995 -1.208139 0.180701 2 6 0 1.389671 -0.003742 -0.414043 3 6 0 1.072872 1.204545 0.176068 4 6 0 -1.067019 1.208159 0.180641 5 6 0 -1.389689 0.003792 -0.414010 6 6 0 -1.072834 -1.204552 0.176119 7 1 0 1.271711 -2.127495 -0.335254 8 1 0 1.568289 -0.006312 -1.475479 9 1 0 -1.568315 0.006222 -1.475445 10 1 0 -1.100763 -1.282034 1.247168 11 1 0 -1.279483 -2.120311 -0.345464 12 1 0 1.091185 -1.279809 1.252268 13 1 0 1.280209 2.120405 -0.345054 14 1 0 1.100603 1.281724 1.247153 15 1 0 -1.091019 1.279673 1.252231 16 1 0 -1.272383 2.127555 -0.334977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350087 3.7589586 2.3803513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8342533489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_1\Gaussian Input\ReacProd_TSOpt (toboat).chk Initial guess 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) 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602801262 A.U. after 1 cycles Convg = 0.1869D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.08D-15 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. 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 doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.09D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16862 -11.16834 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03906 -0.94467 -0.87849 Alpha occ. eigenvalues -- -0.77585 -0.72505 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56346 -0.54064 -0.52300 -0.50441 -0.48512 Alpha occ. eigenvalues -- -0.47668 -0.31346 -0.29207 Alpha virt. eigenvalues -- 0.14564 0.17070 0.26438 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31834 0.34069 0.35699 0.37644 0.38694 Alpha virt. eigenvalues -- 0.38928 0.42539 0.43026 0.48112 0.53552 Alpha virt. eigenvalues -- 0.59318 0.63301 0.84108 0.87178 0.96819 Alpha virt. eigenvalues -- 0.96902 0.98628 1.00491 1.01014 1.07033 Alpha virt. eigenvalues -- 1.08304 1.09467 1.12976 1.16186 1.18659 Alpha virt. eigenvalues -- 1.25682 1.25800 1.31742 1.32586 1.32657 Alpha virt. eigenvalues -- 1.36837 1.37304 1.37373 1.40837 1.41342 Alpha virt. eigenvalues -- 1.43864 1.46702 1.47401 1.61234 1.78586 Alpha virt. eigenvalues -- 1.84888 1.86664 1.97387 2.11104 2.63443 Alpha virt. eigenvalues -- 2.69599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342123 0.439216 -0.105842 -0.020020 -0.032999 0.081126 2 C 0.439216 5.282070 0.439254 -0.032993 -0.086068 -0.033020 3 C -0.105842 0.439254 5.342263 0.081118 -0.033015 -0.020013 4 C -0.020020 -0.032993 0.081118 5.342064 0.439224 -0.105834 5 C -0.032999 -0.086068 -0.033015 0.439224 5.282067 0.439246 6 C 0.081126 -0.033020 -0.020013 -0.105834 0.439246 5.342317 7 H 0.392437 -0.044175 0.003243 0.000121 0.000418 -0.009532 8 H -0.043423 0.407753 -0.043392 0.000477 -0.000297 0.000466 9 H 0.000480 -0.000297 0.000463 -0.043423 0.407756 -0.043401 10 H -0.016292 -0.000077 0.000327 0.000910 -0.054227 0.395204 11 H -0.009478 0.000421 0.000121 0.003249 -0.044267 0.392456 12 H 0.395235 -0.054354 0.000925 0.000336 -0.000076 -0.016303 13 H 0.003248 -0.044252 0.392463 -0.009462 0.000419 0.000121 14 H 0.000909 -0.054265 0.395210 -0.016303 -0.000077 0.000328 15 H 0.000337 -0.000076 -0.016314 0.395238 -0.054382 0.000924 16 H 0.000121 0.000417 -0.009516 0.392443 -0.044166 0.003242 7 8 9 10 11 12 1 C 0.392437 -0.043423 0.000480 -0.016292 -0.009478 0.395235 2 C -0.044175 0.407753 -0.000297 -0.000077 0.000421 -0.054354 3 C 0.003243 -0.043392 0.000463 0.000327 0.000121 0.000925 4 C 0.000121 0.000477 -0.043423 0.000910 0.003249 0.000336 5 C 0.000418 -0.000297 0.407756 -0.054227 -0.044267 -0.000076 6 C -0.009532 0.000466 -0.043401 0.395204 0.392456 -0.016303 7 H 0.468242 -0.002358 -0.000007 0.000223 -0.000082 -0.023463 8 H -0.002358 0.469573 0.000041 -0.000006 -0.000006 0.002372 9 H -0.000007 0.000041 0.469582 0.002366 -0.002370 -0.000006 10 H 0.000223 -0.000006 0.002366 0.477244 -0.023481 -0.001580 11 H -0.000082 -0.000006 -0.002370 -0.023481 0.468409 0.000231 12 H -0.023463 0.002372 -0.000006 -0.001580 0.000231 0.477453 13 H -0.000059 -0.002370 -0.000006 -0.000004 -0.000001 -0.000028 14 H -0.000029 0.002368 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002374 0.001742 -0.000028 -0.000070 16 H -0.000001 -0.000007 -0.002359 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000909 0.000337 0.000121 2 C -0.044252 -0.054265 -0.000076 0.000417 3 C 0.392463 0.395210 -0.016314 -0.009516 4 C -0.009462 -0.016303 0.395238 0.392443 5 C 0.000419 -0.000077 -0.054382 -0.044166 6 C 0.000121 0.000328 0.000924 0.003242 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002368 -0.000006 -0.000007 9 H -0.000006 -0.000006 0.002374 -0.002359 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001742 -0.000070 -0.000004 13 H 0.468404 -0.023491 0.000231 -0.000081 14 H -0.023491 0.477320 -0.001581 0.000223 15 H 0.000231 -0.001581 0.477523 -0.023474 16 H -0.000081 0.000223 -0.023474 0.468249 Mulliken atomic charges: 1 1 C -0.427178 2 C -0.219553 3 C -0.427294 4 C -0.427144 5 C -0.219555 6 C -0.427328 7 H 0.215026 8 H 0.208816 9 H 0.208813 10 H 0.217751 11 H 0.214890 12 H 0.217590 13 H 0.214869 14 H 0.217726 15 H 0.217567 16 H 0.215003 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005438 2 C -0.010737 3 C 0.005302 4 C 0.005426 5 C -0.010743 6 C 0.005313 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064621 2 C -0.168765 3 C 0.063893 4 C 0.064716 5 C -0.168773 6 C 0.063823 7 H 0.005079 8 H 0.022935 9 H 0.022930 10 H 0.003837 11 H 0.004822 12 H 0.003632 13 H 0.004804 14 H 0.003800 15 H 0.003598 16 H 0.005048 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073332 2 C -0.145830 3 C 0.072497 4 C 0.073361 5 C -0.145843 6 C 0.072483 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0005 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8206 YY= -35.7154 ZZ= -36.1421 XY= 0.0148 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9279 YY= 3.1773 ZZ= 2.7506 XY= 0.0148 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 0.0000 ZZZ= 1.4142 XYY= 0.0003 XXY= 0.0059 XXZ= -2.2617 XZZ= 0.0000 YZZ= -0.0028 YYZ= -1.4203 XYZ= 0.0095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1279 YYYY= -307.7541 ZZZZ= -89.1404 XXXY= 0.1052 XXXZ= 0.0001 YYYX= -0.0173 YYYZ= 0.0040 ZZZX= -0.0002 ZZZY= -0.0007 XXYY= -116.4830 XXZZ= -75.9760 YYZZ= -68.2307 XXYZ= -0.0029 YYXZ= -0.0001 ZZXY= 0.0392 N-N= 2.288342533489D+02 E-N=-9.960143313161D+02 KE= 2.312133765772D+02 Exact polarizability: 63.745 0.040 74.240 0.000 0.001 50.328 Approx polarizability: 59.546 0.047 74.160 0.000 0.000 47.588 Full mass-weighted force constant matrix: Low frequencies --- -840.2954 -4.1569 -0.9388 0.0002 0.0004 0.0005 Low frequencies --- 6.6242 155.2661 382.1835 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2402509 1.1537270 0.3265562 Diagonal vibrational hyperpolarizability: -0.0016222 -0.0219871 -0.5579616 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 -- -840.2954 155.2661 382.1835 Red. masses -- 8.4423 2.2248 5.3907 Frc consts -- 3.5122 0.0316 0.4639 IR Inten -- 1.6003 0.0000 0.0601 Raman Activ -- 27.0404 0.1946 42.1394 Depolar (P) -- 0.7500 0.7500 0.1870 Depolar (U) -- 0.8571 0.8571 0.3151 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.28 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.28 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 14 1 0.27 0.06 0.03 0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.2666 441.9878 459.4071 Red. masses -- 4.5462 2.1405 2.1536 Frc consts -- 0.4185 0.2464 0.2678 IR Inten -- 0.0001 12.1836 0.0058 Raman Activ -- 21.0906 18.1750 1.7877 Depolar (P) -- 0.7500 0.7500 0.1177 Depolar (U) -- 0.8571 0.8571 0.2106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.04 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.11 3 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.04 -0.05 4 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 6 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.05 -0.05 7 1 -0.23 0.16 -0.03 -0.04 0.00 -0.09 0.03 0.02 -0.13 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.48 0.00 0.17 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.18 10 1 -0.22 -0.16 0.04 -0.24 0.06 0.09 0.18 -0.22 -0.06 11 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.15 12 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.18 -0.19 -0.06 13 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.13 14 1 0.22 0.16 0.04 -0.24 0.06 -0.09 -0.18 0.19 -0.06 15 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.18 0.22 -0.06 16 1 0.23 -0.16 -0.03 -0.04 0.00 0.09 -0.03 -0.02 -0.15 7 8 9 A A A Frequencies -- 459.8274 494.3311 858.5780 Red. masses -- 1.7181 1.8146 1.4370 Frc consts -- 0.2140 0.2613 0.6241 IR Inten -- 2.7713 0.0421 0.1352 Raman Activ -- 0.6477 8.2228 5.1493 Depolar (P) -- 0.7479 0.1983 0.7304 Depolar (U) -- 0.8557 0.3310 0.8442 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 -0.05 0.08 0.02 0.00 0.03 0.01 2 6 -0.02 0.00 0.12 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.01 0.09 -0.03 -0.05 -0.09 0.02 0.00 -0.04 0.01 4 6 0.02 -0.09 0.03 0.05 -0.08 0.02 0.00 -0.04 0.01 5 6 -0.03 0.00 -0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 0.02 0.09 0.03 0.05 0.09 0.02 0.00 0.03 0.02 7 1 -0.03 0.04 -0.28 0.01 -0.03 0.25 -0.37 0.03 -0.13 8 1 -0.12 0.00 0.10 0.32 0.00 -0.04 -0.23 0.00 -0.07 9 1 -0.14 0.00 -0.09 -0.32 0.00 -0.04 0.23 0.00 -0.07 10 1 0.09 0.36 0.05 0.12 0.32 0.04 -0.22 -0.08 0.00 11 1 -0.04 -0.04 0.27 -0.01 -0.03 0.25 0.37 0.03 -0.13 12 1 0.09 -0.37 -0.05 -0.12 0.32 0.04 0.22 -0.08 0.01 13 1 -0.03 -0.04 -0.28 0.01 0.03 0.25 -0.39 -0.03 -0.13 14 1 0.08 0.37 -0.05 -0.12 -0.32 0.04 0.21 0.08 0.00 15 1 0.09 -0.36 0.05 0.12 -0.32 0.04 -0.21 0.08 0.00 16 1 -0.03 0.04 0.27 -0.01 0.03 0.25 0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.3576 872.1869 886.2474 Red. masses -- 1.2617 1.4571 1.0880 Frc consts -- 0.5567 0.6531 0.5035 IR Inten -- 15.8933 71.6245 7.5143 Raman Activ -- 1.1344 6.2234 0.6355 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.02 0.03 0.02 0.01 0.02 0.03 2 6 0.01 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 0.04 -0.03 -0.03 0.02 -0.01 0.02 -0.03 4 6 -0.04 0.03 0.03 -0.02 0.03 -0.02 0.01 0.02 -0.03 5 6 0.01 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 -0.04 -0.03 -0.03 -0.02 -0.01 0.02 0.03 7 1 -0.32 -0.06 0.04 -0.35 -0.01 -0.04 -0.37 0.07 -0.20 8 1 -0.03 -0.06 -0.01 -0.38 0.01 -0.09 0.00 -0.09 0.00 9 1 -0.02 -0.06 0.00 -0.38 0.01 0.09 0.00 -0.09 0.00 10 1 0.38 0.12 -0.03 0.10 0.01 -0.01 -0.18 -0.18 0.01 11 1 0.27 -0.06 0.05 -0.40 0.02 0.04 0.37 0.07 -0.20 12 1 -0.36 0.12 -0.03 0.15 -0.02 0.02 0.18 -0.18 0.02 13 1 0.26 -0.06 -0.05 -0.40 0.02 -0.04 0.36 0.07 0.20 14 1 0.38 0.12 0.03 0.10 0.01 0.01 -0.18 -0.18 -0.01 15 1 -0.37 0.12 0.03 0.15 -0.02 -0.02 0.18 -0.18 -0.02 16 1 -0.30 -0.06 -0.04 -0.36 -0.01 0.04 -0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.2789 1085.1780 1105.8280 Red. masses -- 1.2296 1.0422 1.8279 Frc consts -- 0.6976 0.7231 1.3169 IR Inten -- 0.0000 0.0000 2.6280 Raman Activ -- 0.7714 3.8247 7.1203 Depolar (P) -- 0.7496 0.7500 0.0488 Depolar (U) -- 0.8569 0.8571 0.0931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 3 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 4 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 6 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 7 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 11 1 -0.27 -0.11 0.19 -0.25 0.16 -0.14 -0.18 -0.20 0.23 12 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 13 1 0.27 0.11 0.19 0.25 -0.16 -0.14 0.18 0.20 0.23 14 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2873 1131.0875 1160.6544 Red. masses -- 1.0767 1.9136 1.2597 Frc consts -- 0.7947 1.4424 0.9998 IR Inten -- 0.2078 26.4041 0.1529 Raman Activ -- 0.0002 0.1130 19.3442 Depolar (P) -- 0.7434 0.7500 0.3192 Depolar (U) -- 0.8528 0.8571 0.4840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 3 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 6 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 7 1 0.19 0.17 -0.16 0.05 0.31 -0.26 0.36 0.20 -0.10 8 1 0.00 -0.26 0.00 0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 -0.25 0.01 0.17 0.09 0.01 -0.24 -0.03 -0.01 11 1 -0.19 0.16 -0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 12 1 -0.25 -0.25 0.01 0.18 -0.08 -0.01 0.24 -0.03 -0.01 13 1 -0.19 0.16 0.15 0.05 -0.32 -0.27 0.36 -0.20 -0.10 14 1 0.25 -0.25 -0.01 0.17 0.09 -0.01 0.24 0.03 -0.01 15 1 -0.25 -0.25 -0.01 0.18 -0.08 0.01 -0.24 0.03 -0.01 16 1 0.19 0.17 0.16 0.05 0.31 0.26 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5115 1188.1267 1198.1392 Red. masses -- 1.2210 1.2188 1.2364 Frc consts -- 0.9722 1.0137 1.0457 IR Inten -- 31.5265 0.0001 0.0001 Raman Activ -- 2.9891 5.4189 6.9241 Depolar (P) -- 0.7500 0.1490 0.7500 Depolar (U) -- 0.8571 0.2594 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 0.03 0.02 0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 -0.03 0.02 0.04 0.02 0.07 0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 0.02 -0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 -0.02 -0.03 -0.05 0.02 0.33 0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 -0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 0.02 0.00 10 1 0.09 0.02 -0.03 -0.38 -0.02 0.02 0.36 -0.02 0.00 11 1 -0.35 0.07 0.02 0.03 -0.05 0.02 0.33 -0.05 -0.04 12 1 0.09 -0.02 0.03 0.38 -0.02 0.03 0.36 0.02 0.00 13 1 -0.35 0.07 -0.02 -0.03 0.05 0.02 -0.33 0.05 -0.04 14 1 0.09 0.02 0.03 0.38 0.02 0.02 -0.36 0.02 0.00 15 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 0.02 0.03 0.05 0.02 -0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.4684 1396.3375 1403.0812 Red. masses -- 1.2707 1.4491 2.0914 Frc consts -- 1.1115 1.6646 2.4257 IR Inten -- 20.4182 3.5117 2.1048 Raman Activ -- 3.2346 7.0362 2.6160 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.03 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.03 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 -0.01 0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 7 1 -0.13 0.05 -0.10 -0.12 -0.09 0.06 0.15 0.07 -0.03 8 1 -0.14 0.00 -0.02 0.00 0.50 0.00 0.04 0.02 -0.18 9 1 -0.14 0.00 0.02 0.00 0.50 0.00 0.04 0.02 0.18 10 1 -0.45 0.06 0.01 0.23 -0.21 0.05 -0.05 0.41 -0.06 11 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.16 -0.07 0.04 12 1 -0.45 -0.06 -0.01 -0.23 -0.18 0.05 -0.07 -0.42 0.07 13 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.16 -0.07 -0.04 14 1 -0.45 0.06 -0.01 0.23 -0.21 -0.05 -0.05 0.40 0.06 15 1 -0.45 -0.06 0.01 -0.23 -0.18 -0.05 -0.07 -0.42 -0.07 16 1 -0.13 0.05 0.10 -0.12 -0.09 -0.06 0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6617 1423.3670 1582.9168 Red. masses -- 1.8744 1.3474 1.3357 Frc consts -- 2.2195 1.6084 1.9718 IR Inten -- 0.1045 0.0002 10.4206 Raman Activ -- 9.9331 8.8602 0.0174 Depolar (P) -- 0.0505 0.7487 0.7499 Depolar (U) -- 0.0961 0.8563 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 -0.01 -0.09 0.02 -0.04 -0.05 -0.02 -0.01 0.03 4 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 0.01 -0.09 -0.02 0.04 -0.05 -0.02 -0.01 -0.03 7 1 -0.10 -0.08 0.06 0.02 -0.05 0.06 -0.09 -0.19 0.24 8 1 -0.01 0.03 0.17 0.00 0.62 -0.01 0.00 -0.49 0.00 9 1 0.01 -0.02 0.17 0.00 -0.62 -0.01 0.00 -0.49 0.00 10 1 -0.20 0.40 -0.06 -0.02 0.18 -0.05 -0.01 -0.15 -0.03 11 1 0.10 -0.08 0.05 0.01 0.05 -0.07 0.08 -0.19 0.24 12 1 0.20 0.38 -0.06 -0.03 -0.20 0.05 0.01 -0.15 -0.03 13 1 -0.10 0.08 0.05 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 14 1 0.20 -0.40 -0.06 0.02 -0.18 -0.05 -0.01 -0.15 0.03 15 1 -0.20 -0.38 -0.06 0.03 0.21 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.02 0.05 0.06 -0.09 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.6885 1671.3995 1686.9601 Red. masses -- 1.1985 1.2691 1.4731 Frc consts -- 1.8070 2.0888 2.4700 IR Inten -- 0.0002 0.5773 0.9293 Raman Activ -- 9.3485 3.5395 22.0855 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 -0.01 0.09 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 -0.01 -0.09 0.01 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.02 0.05 0.01 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.02 0.05 0.01 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.01 -0.09 0.01 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.01 0.09 -0.03 7 1 -0.03 -0.19 0.31 0.03 0.16 -0.33 0.05 -0.13 0.37 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.23 0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.23 0.01 10 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.11 -0.43 -0.07 11 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.05 -0.13 0.37 12 1 0.05 -0.26 -0.03 -0.04 0.32 0.06 0.11 -0.43 -0.07 13 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.06 -0.02 -0.14 14 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.07 -0.20 0.03 15 1 -0.05 0.26 -0.03 -0.04 0.32 -0.06 0.06 -0.21 0.03 16 1 0.03 0.19 0.31 0.03 0.16 0.33 0.06 -0.02 -0.14 31 32 33 A A A Frequencies -- 1687.1533 1747.4133 3302.0776 Red. masses -- 1.2634 2.8531 1.0708 Frc consts -- 2.1188 5.1328 6.8793 IR Inten -- 7.6058 0.0000 0.3608 Raman Activ -- 11.8702 22.2627 20.6279 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 -0.02 0.03 0.02 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 0.00 -0.08 -0.04 -0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.00 -0.08 -0.04 -0.02 -0.12 -0.04 0.00 -0.02 -0.01 5 6 0.02 0.03 0.02 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 -0.01 0.03 -0.03 0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 -0.03 -0.13 0.23 0.01 0.00 0.20 -0.05 0.22 0.13 8 1 0.00 -0.07 0.03 0.00 0.38 0.00 0.09 0.00 -0.53 9 1 0.00 -0.07 0.03 0.00 -0.38 0.00 0.09 0.00 0.53 10 1 -0.04 -0.21 -0.04 0.02 0.30 0.08 0.00 -0.01 0.19 11 1 0.03 -0.13 0.24 0.01 0.00 -0.20 -0.05 -0.22 -0.13 12 1 0.03 -0.20 -0.04 0.01 -0.30 -0.07 0.00 0.01 -0.19 13 1 0.01 0.17 0.40 -0.01 0.00 -0.20 -0.05 -0.22 0.13 14 1 0.09 0.41 -0.08 -0.02 -0.30 0.08 0.00 -0.01 -0.19 15 1 -0.09 0.41 -0.07 -0.01 0.30 -0.07 0.00 0.01 0.19 16 1 0.00 0.17 0.40 -0.01 0.00 0.20 -0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.9299 3307.3844 3309.0802 Red. masses -- 1.0589 1.0815 1.0755 Frc consts -- 6.8064 6.9704 6.9387 IR Inten -- 0.0002 27.3890 31.1111 Raman Activ -- 27.0139 77.4584 2.2723 Depolar (P) -- 0.7499 0.7028 0.7500 Depolar (U) -- 0.8571 0.8254 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 -0.03 0.17 0.10 8 1 0.00 0.00 0.00 -0.11 0.00 0.64 -0.07 0.00 0.41 9 1 0.00 0.00 0.00 0.11 0.00 0.64 -0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.07 0.00 0.02 -0.35 13 1 0.05 0.26 -0.16 0.03 0.15 -0.09 -0.03 -0.16 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.34 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 -0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5617 3324.7124 3379.8247 Red. masses -- 1.0557 1.0645 1.1151 Frc consts -- 6.8458 6.9325 7.5048 IR Inten -- 30.9872 1.0678 0.0005 Raman Activ -- 0.2878 362.1627 23.3983 Depolar (P) -- 0.7491 0.0785 0.7499 Depolar (U) -- 0.8565 0.1455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.01 0.03 0.02 0.00 0.03 0.02 0.01 0.03 -0.04 4 6 -0.01 0.03 0.02 0.00 0.03 0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 7 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.37 0.00 0.02 -0.36 0.00 -0.03 0.30 11 1 -0.06 -0.29 -0.17 0.06 0.26 0.16 0.07 0.33 0.19 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.02 -0.30 13 1 -0.06 -0.29 0.17 -0.06 -0.26 0.15 -0.07 -0.34 0.19 14 1 0.00 -0.02 -0.37 0.00 -0.02 -0.36 0.00 0.03 0.31 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.30 16 1 0.06 -0.29 0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.9263 3396.9017 3403.7307 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5214 7.5734 7.6033 IR Inten -- 1.5688 12.5199 40.0954 Raman Activ -- 36.0950 92.0122 97.5901 Depolar (P) -- 0.7500 0.7500 0.6051 Depolar (U) -- 0.8571 0.8571 0.7540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.32 -0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.32 -0.17 -0.06 0.30 -0.17 ------------------- - 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 -- 397.95761 480.11734 758.18273 X 1.00000 0.00105 0.00000 Y -0.00105 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18040 0.11424 Rotational constants (GHZ): 4.53501 3.75896 2.38035 1 imaginary frequencies ignored. Zero-point vibrational energy 398747.1 (Joules/Mol) 95.30284 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.39 549.88 568.70 635.92 660.98 (Kelvin) 661.59 711.23 1235.30 1245.06 1254.88 1275.11 1411.84 1561.33 1591.04 1610.40 1627.38 1669.92 1672.59 1709.45 1723.85 1753.10 2009.02 2018.72 2039.70 2047.91 2277.46 2301.59 2404.77 2427.16 2427.43 2514.14 4750.95 4752.17 4758.58 4761.02 4773.23 4783.51 4862.81 4868.71 4887.38 4897.20 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123030 Sum of electronic and zero-point Energies= -231.450927 Sum of electronic and thermal Energies= -231.445298 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479771 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.559 74.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.597 8.939 Vibration 1 0.620 1.897 2.607 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257229D-56 -56.589680 -130.302552 Total V=0 0.185229D+14 13.267708 30.550027 Vib (Bot) 0.645948D-69 -69.189802 -159.315407 Vib (Bot) 1 0.130393D+01 0.115254 0.265381 Vib (Bot) 2 0.472362D+00 -0.325725 -0.750009 Vib (Bot) 3 0.452484D+00 -0.344397 -0.793003 Vib (Bot) 4 0.390502D+00 -0.408376 -0.940321 Vib (Bot) 5 0.370415D+00 -0.431311 -0.993130 Vib (Bot) 6 0.369948D+00 -0.431859 -0.994392 Vib (Bot) 7 0.334145D+00 -0.476065 -1.096181 Vib (V=0) 0.465142D+01 0.667586 1.537173 Vib (V=0) 1 0.189651D+01 0.277954 0.640013 Vib (V=0) 2 0.118784D+01 0.074759 0.172138 Vib (V=0) 3 0.117435D+01 0.069796 0.160711 Vib (V=0) 4 0.113442D+01 0.054775 0.126124 Vib (V=0) 5 0.112226D+01 0.050093 0.115345 Vib (V=0) 6 0.112198D+01 0.049986 0.115097 Vib (V=0) 7 0.110138D+01 0.041935 0.096560 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136247D+06 5.134325 11.822221 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102790 -0.000048225 -0.000029640 2 6 -0.000204456 0.000012757 -0.000041044 3 6 0.000035003 0.000009751 -0.000031339 4 6 0.000035711 0.000009444 -0.000012069 5 6 0.000015528 0.000096590 0.000188616 6 6 0.000047720 -0.000065110 -0.000108945 7 1 -0.000025727 -0.000029239 -0.000029332 8 1 0.000065155 0.000007889 0.000063568 9 1 -0.000057214 -0.000018728 -0.000068799 10 1 -0.000007542 -0.000028963 0.000008316 11 1 0.000012169 0.000014758 0.000075497 12 1 -0.000017527 0.000019135 -0.000010375 13 1 -0.000023121 -0.000003387 -0.000005107 14 1 -0.000003599 0.000025093 0.000005026 15 1 0.000004766 -0.000019788 0.000018578 16 1 0.000020344 0.000018023 -0.000022953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204456 RMS 0.000056812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079785 RMS 0.000023651 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07807 0.00294 0.00917 0.01561 0.01654 Eigenvalues --- 0.01700 0.03079 0.03119 0.03763 0.03993 Eigenvalues --- 0.04922 0.04996 0.05486 0.05885 0.06442 Eigenvalues --- 0.06457 0.06620 0.06644 0.06916 0.07538 Eigenvalues --- 0.08521 0.08742 0.10160 0.13076 0.13201 Eigenvalues --- 0.14248 0.16300 0.22102 0.38550 0.38614 Eigenvalues --- 0.38965 0.39091 0.39278 0.39611 0.39767 Eigenvalues --- 0.39803 0.39883 0.40187 0.40264 0.48011 Eigenvalues --- 0.48492 0.577681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.15004 0.00163 0.00365 -0.15004 0.00002 R6 R7 R8 R9 R10 1 0.55514 -0.00160 -0.00368 -0.14999 -0.00366 R11 R12 R13 R14 R15 1 -0.00163 0.15008 -0.00002 0.00368 0.00159 R16 A1 A2 A3 A4 1 -0.55505 -0.04033 -0.04797 -0.01229 0.00021 A5 A6 A7 A8 A9 1 -0.01829 0.01809 -0.09553 0.04011 0.04831 A10 A11 A12 A13 A14 1 -0.00054 -0.10208 0.01238 -0.09566 -0.10151 A15 A16 A17 A18 A19 1 -0.00094 0.04800 0.04033 0.01233 -0.00018 A20 A21 A22 A23 A24 1 0.01828 -0.01809 -0.04829 -0.04011 -0.01234 A25 A26 A27 A28 A29 1 0.09569 0.00103 0.10145 0.09555 0.10203 A30 D1 D2 D3 D4 1 0.00064 0.09762 0.09393 -0.11355 -0.11724 D5 D6 D7 D8 D9 1 0.04829 0.09699 -0.11412 0.04460 0.09330 D10 D11 D12 D13 D14 1 -0.11781 0.00026 0.00500 -0.00561 0.00600 D15 D16 D17 D18 D19 1 0.01074 0.00013 -0.00471 0.00003 -0.01059 D20 D21 D22 D23 D24 1 -0.04830 -0.04466 0.11350 0.11713 -0.09756 D25 D26 D27 D28 D29 1 -0.09393 0.11419 -0.09703 0.11793 -0.09329 D30 D31 D32 D33 D34 1 0.04824 0.04456 -0.00026 0.00466 -0.00603 D35 D36 D37 D38 D39 1 0.00564 0.01056 -0.00013 -0.00495 -0.00003 D40 D41 D42 1 -0.01072 -0.04821 -0.04447 Angle between quadratic step and forces= 63.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00313118 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 -0.00008 0.00000 -0.00002 -0.00002 2.61055 R2 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R3 2.03001 0.00001 0.00000 0.00003 0.00003 2.03003 R4 2.61066 -0.00003 0.00000 -0.00011 -0.00011 2.61055 R5 2.03403 -0.00001 0.00000 0.00001 0.00001 2.03404 R6 4.04382 0.00005 0.00000 0.00016 0.00016 4.04399 R7 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R8 2.02998 0.00001 0.00000 0.00005 0.00005 2.03003 R9 2.61044 -0.00003 0.00000 0.00011 0.00011 2.61055 R10 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R11 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.61080 -0.00008 0.00000 -0.00024 -0.00024 2.61055 R13 2.03403 -0.00001 0.00000 0.00001 0.00001 2.03404 R14 2.02996 0.00001 0.00000 0.00007 0.00007 2.03003 R15 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R16 4.04371 0.00006 0.00000 0.00028 0.00028 4.04398 A1 2.08861 -0.00001 0.00000 -0.00051 -0.00051 2.08810 A2 2.07414 -0.00001 0.00000 0.00024 0.00024 2.07439 A3 2.00186 0.00000 0.00000 -0.00021 -0.00021 2.00165 A4 2.12358 0.00003 0.00000 0.00021 0.00021 2.12379 A5 2.05018 -0.00002 0.00000 -0.00028 -0.00028 2.04989 A6 2.05033 -0.00003 0.00000 -0.00044 -0.00044 2.04989 A7 1.80463 0.00000 0.00000 -0.00021 -0.00021 1.80441 A8 2.08786 -0.00001 0.00000 0.00024 0.00024 2.08810 A9 2.07467 0.00000 0.00000 -0.00029 -0.00029 2.07439 A10 1.76467 0.00001 0.00000 -0.00061 -0.00061 1.76406 A11 1.59436 0.00000 0.00000 0.00076 0.00076 1.59513 A12 2.00157 0.00000 0.00000 0.00009 0.00009 2.00165 A13 1.80410 0.00000 0.00000 0.00032 0.00032 1.80441 A14 1.59538 0.00000 0.00000 -0.00026 -0.00026 1.59513 A15 1.76363 0.00001 0.00000 0.00042 0.00042 1.76406 A16 2.07400 0.00000 0.00000 0.00039 0.00039 2.07439 A17 2.08869 -0.00001 0.00000 -0.00059 -0.00059 2.08810 A18 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A19 2.12362 0.00003 0.00000 0.00017 0.00017 2.12379 A20 2.05026 -0.00002 0.00000 -0.00036 -0.00036 2.04989 A21 2.05020 -0.00003 0.00000 -0.00031 -0.00031 2.04989 A22 2.07488 -0.00001 0.00000 -0.00050 -0.00050 2.07439 A23 2.08772 -0.00001 0.00000 0.00038 0.00038 2.08810 A24 2.00174 0.00000 0.00000 -0.00009 -0.00009 2.00165 A25 1.80410 0.00000 0.00000 0.00032 0.00031 1.80441 A26 1.76301 0.00003 0.00000 0.00105 0.00105 1.76406 A27 1.59556 0.00000 0.00000 -0.00044 -0.00044 1.59513 A28 1.80465 0.00000 0.00000 -0.00023 -0.00023 1.80441 A29 1.59454 0.00000 0.00000 0.00058 0.00059 1.59513 A30 1.76403 0.00004 0.00000 0.00003 0.00003 1.76406 D1 3.07320 0.00001 0.00000 -0.00125 -0.00125 3.07195 D2 0.30339 0.00005 0.00000 0.00040 0.00040 0.30379 D3 -0.59870 -0.00003 0.00000 -0.00229 -0.00229 -0.60099 D4 2.91468 0.00001 0.00000 -0.00064 -0.00064 2.91404 D5 -1.12806 0.00002 0.00000 -0.00209 -0.00209 -1.13015 D6 -3.07065 0.00001 0.00000 -0.00130 -0.00130 -3.07195 D7 0.60239 0.00002 0.00000 -0.00140 -0.00140 0.60099 D8 1.64171 -0.00003 0.00000 -0.00371 -0.00371 1.63800 D9 -0.30087 -0.00003 0.00000 -0.00292 -0.00292 -0.30379 D10 -2.91101 -0.00002 0.00000 -0.00302 -0.00302 -2.91404 D11 -0.00488 0.00002 0.00000 0.00488 0.00488 0.00000 D12 2.09143 0.00002 0.00000 0.00526 0.00526 2.09669 D13 -2.17592 0.00002 0.00000 0.00522 0.00522 -2.17070 D14 2.16590 0.00001 0.00000 0.00480 0.00480 2.17070 D15 -2.02098 0.00001 0.00000 0.00518 0.00518 -2.01580 D16 -0.00514 0.00001 0.00000 0.00514 0.00514 0.00000 D17 -2.10168 0.00001 0.00000 0.00499 0.00499 -2.09669 D18 -0.00537 0.00001 0.00000 0.00537 0.00537 0.00000 D19 2.01046 0.00002 0.00000 0.00533 0.00533 2.01580 D20 1.13262 -0.00003 0.00000 -0.00247 -0.00247 1.13015 D21 -1.63711 0.00001 0.00000 -0.00089 -0.00089 -1.63800 D22 -0.59851 -0.00003 0.00000 -0.00248 -0.00248 -0.60099 D23 2.91494 0.00001 0.00000 -0.00090 -0.00090 2.91404 D24 3.07395 -0.00002 0.00000 -0.00200 -0.00200 3.07195 D25 0.30421 0.00002 0.00000 -0.00042 -0.00042 0.30379 D26 0.60275 0.00002 0.00000 -0.00176 -0.00176 0.60099 D27 -3.06973 -0.00003 0.00000 -0.00222 -0.00222 -3.07195 D28 -2.91069 -0.00003 0.00000 -0.00335 -0.00335 -2.91404 D29 -0.29999 -0.00007 0.00000 -0.00381 -0.00381 -0.30379 D30 1.13270 -0.00003 0.00000 -0.00254 -0.00254 1.13015 D31 -1.63711 0.00002 0.00000 -0.00089 -0.00089 -1.63800 D32 -0.00494 0.00002 0.00000 0.00494 0.00494 0.00000 D33 -2.10201 0.00002 0.00000 0.00533 0.00533 -2.09669 D34 2.16542 0.00002 0.00000 0.00528 0.00528 2.17070 D35 -2.17563 0.00001 0.00000 0.00494 0.00494 -2.17070 D36 2.01048 0.00002 0.00000 0.00532 0.00532 2.01580 D37 -0.00528 0.00002 0.00000 0.00528 0.00528 0.00000 D38 2.09157 0.00001 0.00000 0.00512 0.00512 2.09669 D39 -0.00551 0.00002 0.00000 0.00551 0.00551 0.00000 D40 -2.02126 0.00001 0.00000 0.00546 0.00546 -2.01580 D41 -1.12800 0.00001 0.00000 -0.00216 -0.00215 -1.13016 D42 1.64174 -0.00003 0.00000 -0.00374 -0.00374 1.63800 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 15:11:26 2011.