Entering Link 1 = C:\G09W\l1.exe PID= 4528. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 12-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Boat\lkr_boa t_ts1_opt.chk ---------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=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=1,11=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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 -2.99807 0.22535 0.13495 C -1.88113 -0.4456 -0.14886 C -0.55939 0.17817 -0.50451 C 0.55939 -0.17817 0.50451 C 1.88113 0.4456 0.14886 C 2.99807 -0.22535 -0.13495 H -3.92341 -0.28337 0.3922 H -1.89654 -1.53685 -0.11546 H 1.89654 1.53685 0.11546 H 3.03123 -1.31319 -0.11654 H 3.92341 0.28337 -0.3922 H -3.03123 1.31319 0.11654 H -0.24359 -0.16193 -1.5015 H -0.66815 1.26912 -0.5639 H 0.66815 -1.26912 0.5639 H 0.24359 0.16193 1.5015 ----------------- Boat optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.11878 -0.30334 1.00902 C 2.44052 0.32043 0.65337 C 3.55746 -0.35051 0.36955 C -2.43868 0.10018 0.63946 C -1.32174 -0.57077 0.35565 C 0. 0.053 0. H 0.80298 0.03677 2.006 H 2.45593 1.41168 0.61996 H -1.33715 -1.66202 0.38905 H -0.10876 1.14395 -0.0594 H 0.3158 -0.2871 -0.99699 H 1.22754 -1.39429 1.06841 H 4.4828 0.15821 0.1123 H 3.59062 -1.43836 0.38797 H -2.47184 1.18802 0.62105 H -3.36402 -0.40854 0.89671 Iteration 1 RMS(Cart)= 0.14977638 RMS(Int)= 0.66514911 Iteration 2 RMS(Cart)= 0.13996241 RMS(Int)= 0.58866686 Iteration 3 RMS(Cart)= 0.12311437 RMS(Int)= 0.51757567 Iteration 4 RMS(Cart)= 0.09573868 RMS(Int)= 0.45315668 Iteration 5 RMS(Cart)= 0.08229764 RMS(Int)= 0.39380752 Iteration 6 RMS(Cart)= 0.07591219 RMS(Int)= 0.33860000 Iteration 7 RMS(Cart)= 0.07173554 RMS(Int)= 0.28744973 Iteration 8 RMS(Cart)= 0.06800789 RMS(Int)= 0.24092577 Iteration 9 RMS(Cart)= 0.06373703 RMS(Int)= 0.20053469 Iteration 10 RMS(Cart)= 0.05741308 RMS(Int)= 0.16762418 Iteration 11 RMS(Cart)= 0.05162743 RMS(Int)= 0.14282491 Iteration 12 RMS(Cart)= 0.04113176 RMS(Int)= 0.12690007 Iteration 13 RMS(Cart)= 0.02789599 RMS(Int)= 0.11624562 Iteration 14 RMS(Cart)= 0.02756248 RMS(Int)= 0.10862405 Iteration 15 RMS(Cart)= 0.02659446 RMS(Int)= 0.10395294 Iteration 16 RMS(Cart)= 0.02496248 RMS(Int)= 0.10207264 Iteration 17 RMS(Cart)= 0.00723244 RMS(Int)= 0.10200716 Iteration 18 RMS(Cart)= 0.00041198 RMS(Int)= 0.10200982 Iteration 19 RMS(Cart)= 0.00012821 RMS(Int)= 0.10200966 Iteration 20 RMS(Cart)= 0.00004281 RMS(Int)= 0.10200924 Iteration 21 RMS(Cart)= 0.00001533 RMS(Int)= 0.10200900 Iteration 22 RMS(Cart)= 0.00000566 RMS(Int)= 0.10200889 Iteration 23 RMS(Cart)= 0.00000212 RMS(Int)= 0.10200884 Iteration 24 RMS(Cart)= 0.00000080 RMS(Int)= 0.10200882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3802 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.3802 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 3.8116 1.5481 6.0191 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.3802 1.5042 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.3802 1.3335 1.5042 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 3.8116 6.0191 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 112.2276 121.8701 109.7814 estimate D2E/DX2 ! ! A2 A(2,1,12) 130.5182 121.6516 109.7421 estimate D2E/DX2 ! ! A3 A(7,1,12) 112.8377 116.4778 106.6601 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6699 125.2868 125.2868 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.1315 118.9815 115.7271 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.1315 115.7271 118.9815 estimate D2E/DX2 ! ! A7 A(2,3,4) 55.106 112.672 28.1631 estimate D2E/DX2 ! ! A8 A(2,3,13) 112.2276 109.7814 121.8701 estimate D2E/DX2 ! ! A9 A(2,3,14) 130.5183 109.7421 121.6516 estimate D2E/DX2 ! ! A10 A(4,3,13) 137.5897 108.1898 145.459 estimate D2E/DX2 ! ! A11 A(4,3,14) 100.4988 109.6057 95.9939 estimate D2E/DX2 ! ! A12 A(13,3,14) 112.8376 106.6601 116.4778 estimate D2E/DX2 ! ! A13 A(3,4,5) 55.106 112.672 28.1631 estimate D2E/DX2 ! ! A14 A(3,4,15) 100.4988 109.6057 95.9939 estimate D2E/DX2 ! ! A15 A(3,4,16) 137.5897 108.1898 145.459 estimate D2E/DX2 ! ! A16 A(5,4,15) 130.5183 109.7421 121.6516 estimate D2E/DX2 ! ! A17 A(5,4,16) 112.2276 109.7814 121.8701 estimate D2E/DX2 ! ! A18 A(15,4,16) 112.8376 106.6601 116.4778 estimate D2E/DX2 ! ! A19 A(4,5,6) 121.6699 125.2868 125.2868 estimate D2E/DX2 ! ! A20 A(4,5,9) 119.1315 115.7271 118.9815 estimate D2E/DX2 ! ! A21 A(6,5,9) 119.1315 118.9815 115.7271 estimate D2E/DX2 ! ! A22 A(5,6,10) 130.5182 121.6516 109.7421 estimate D2E/DX2 ! ! A23 A(5,6,11) 112.2276 121.8701 109.7814 estimate D2E/DX2 ! ! A24 A(10,6,11) 112.8377 116.4778 106.6601 estimate D2E/DX2 ! ! A25 A(2,1,6) 55.106 28.1631 112.672 estimate D2E/DX2 ! ! A26 A(6,1,7) 137.5897 145.459 108.1898 estimate D2E/DX2 ! ! A27 A(6,1,12) 100.4987 95.9939 109.6057 estimate D2E/DX2 ! ! A28 A(1,6,5) 55.106 28.1631 112.672 estimate D2E/DX2 ! ! A29 A(1,6,10) 100.4987 95.9939 109.6057 estimate D2E/DX2 ! ! A30 A(1,6,11) 137.5897 145.459 108.1898 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 155.9843 -179.5641 120.8239 estimate D2E/DX2 ! ! D2 D(7,1,2,8) -27.0213 -0.3842 -59.9724 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 1.7226 0.7138 3.9023 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 178.717 179.8937 -176.894 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 70.5894 118.5279 26.2178 estimate D2E/DX2 ! ! D6 D(1,2,3,13) -155.9843 -120.8239 179.5641 estimate D2E/DX2 ! ! D7 D(1,2,3,14) -1.7227 -3.9023 -0.7138 estimate D2E/DX2 ! ! D8 D(8,2,3,4) -106.405 -60.6758 -152.9621 estimate D2E/DX2 ! ! D9 D(8,2,3,13) 27.0213 59.9724 0.3842 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -178.7171 176.894 -179.8937 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 180.0 -180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 47.4419 57.4932 22.81 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -94.5709 -58.4441 -137.7854 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 94.5709 58.4441 137.7854 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -37.9872 -64.0627 -19.4046 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -47.4419 -57.4932 -22.81 estimate D2E/DX2 ! ! D18 D(14,3,4,15) -180.0 180.0 180.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 37.9872 64.0627 19.4046 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -70.5894 -118.5279 -26.2178 estimate D2E/DX2 ! ! D21 D(3,4,5,9) 106.405 60.6758 152.9621 estimate D2E/DX2 ! ! D22 D(15,4,5,6) 1.7227 3.9023 0.7138 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 178.7171 -176.894 179.8937 estimate D2E/DX2 ! ! D24 D(16,4,5,6) 155.9843 120.8239 -179.5641 estimate D2E/DX2 ! ! D25 D(16,4,5,9) -27.0213 -59.9724 -0.3842 estimate D2E/DX2 ! ! D26 D(4,5,6,10) -1.7226 -0.7138 -3.9023 estimate D2E/DX2 ! ! D27 D(4,5,6,11) -155.9843 179.5641 -120.8239 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -178.717 -179.8937 176.894 estimate D2E/DX2 ! ! D29 D(9,5,6,11) 27.0213 0.3842 59.9724 estimate D2E/DX2 ! ! D30 D(6,1,2,3) -70.5894 -26.2178 -118.5279 estimate D2E/DX2 ! ! D31 D(6,1,2,8) 106.405 152.9621 60.6758 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 180.0 180.0 -180.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -47.442 -22.81 -57.4932 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 94.5709 137.7854 58.4441 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -94.5709 -137.7854 -58.4441 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 37.9871 19.4046 64.0627 estimate D2E/DX2 ! ! D37 D(7,1,6,11) -180.0 180.0 180.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 47.442 22.81 57.4932 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -37.9871 -19.4046 -64.0627 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 70.5894 26.2178 118.5279 estimate D2E/DX2 ! ! D42 D(9,5,6,1) -106.405 -152.9621 -60.6758 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 -1.885403 0.202198 0.191120 2 6 0 -1.263932 -0.465903 -0.844387 3 6 0 -0.547449 0.206194 -1.813818 4 6 0 0.547449 -0.206194 1.813818 5 6 0 1.263932 0.465903 0.844387 6 6 0 1.885403 -0.202198 -0.191120 7 1 0 -2.720078 -0.367159 0.608755 8 1 0 -1.299524 -1.556881 -0.870313 9 1 0 1.299524 1.556881 0.870313 10 1 0 1.949986 -1.271534 -0.409102 11 1 0 2.720078 0.367159 -0.608755 12 1 0 -1.949986 1.271534 0.409102 13 1 0 -0.481071 -0.360472 -2.746424 14 1 0 -0.372911 1.276244 -1.954163 15 1 0 0.372911 -1.276244 1.954163 16 1 0 0.481071 0.360472 2.746424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380166 0.000000 3 C 2.410376 1.380166 0.000000 4 C 2.952745 3.227167 3.811642 0.000000 5 C 3.227167 3.179672 3.227167 1.380166 0.000000 6 C 3.811642 3.227167 2.952745 2.410376 1.380166 7 H 1.093284 2.059547 3.304226 3.486377 4.076990 8 H 2.136411 1.091867 2.136411 3.527071 3.688246 9 H 3.527071 3.688246 3.527071 2.136411 1.091867 10 H 4.152392 3.341824 3.223987 2.836095 2.249576 11 H 4.677335 4.076990 3.486377 3.304226 2.059547 12 H 1.093237 2.249576 2.836095 3.223987 3.341824 13 H 3.304226 2.059546 1.093284 4.677335 4.076990 14 H 2.836097 2.249577 1.093237 4.152394 3.341824 15 H 3.223987 3.341824 4.152394 1.093237 2.249577 16 H 3.486377 4.076990 4.677335 1.093284 2.059546 6 7 8 9 10 6 C 0.000000 7 H 4.677335 0.000000 8 H 3.527071 2.370877 0.000000 9 H 2.136411 4.464028 4.413655 0.000000 10 H 1.093237 4.864507 3.294458 3.171741 0.000000 11 H 1.093284 5.622887 4.464028 2.370877 1.821598 12 H 4.152392 1.821598 3.171741 3.294458 4.727202 13 H 3.486377 4.033661 2.370876 4.464028 3.493300 14 H 3.223987 3.844284 3.171741 3.294459 3.778127 15 H 2.836097 3.493300 3.294459 3.171741 2.841164 16 H 3.304226 3.917452 4.464028 2.370876 3.844281 11 12 13 14 15 11 H 0.000000 12 H 4.864507 0.000000 13 H 3.917452 3.844281 0.000000 14 H 3.493300 2.841164 1.821597 0.000000 15 H 3.844284 3.778127 4.864508 4.727205 0.000000 16 H 4.033661 3.493300 5.622886 4.864508 1.821597 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885403 0.202198 0.191120 2 6 0 -1.263932 -0.465903 -0.844387 3 6 0 -0.547449 0.206194 -1.813818 4 6 0 0.547449 -0.206194 1.813818 5 6 0 1.263932 0.465903 0.844387 6 6 0 1.885403 -0.202198 -0.191120 7 1 0 -2.720078 -0.367159 0.608755 8 1 0 -1.299524 -1.556881 -0.870313 9 1 0 1.299524 1.556881 0.870313 10 1 0 1.949986 -1.271534 -0.409102 11 1 0 2.720078 0.367159 -0.608755 12 1 0 -1.949986 1.271534 0.409102 13 1 0 -0.481071 -0.360472 -2.746424 14 1 0 -0.372911 1.276244 -1.954163 15 1 0 0.372911 -1.276244 1.954163 16 1 0 0.481071 0.360472 2.746424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4581117 2.4658030 1.8042958 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 211.3917721700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. 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 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.515153308 A.U. after 10 cycles Convg = 0.9780D-08 -V/T = 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17728 -11.17689 -11.17674 -11.17649 -11.17200 Alpha occ. eigenvalues -- -11.17171 -1.06880 -1.05462 -0.90926 -0.89501 Alpha occ. eigenvalues -- -0.74693 -0.74471 -0.63581 -0.63335 -0.60666 Alpha occ. eigenvalues -- -0.60130 -0.51619 -0.50733 -0.50101 -0.49561 Alpha occ. eigenvalues -- -0.43768 -0.34980 -0.21552 Alpha virt. eigenvalues -- 0.04939 0.19946 0.24918 0.28417 0.29078 Alpha virt. eigenvalues -- 0.31364 0.31567 0.32263 0.33741 0.37438 Alpha virt. eigenvalues -- 0.37772 0.39556 0.41653 0.52256 0.52653 Alpha virt. eigenvalues -- 0.58790 0.60197 0.86235 0.87581 0.92401 Alpha virt. eigenvalues -- 0.92453 0.96313 0.99019 1.03743 1.04133 Alpha virt. eigenvalues -- 1.05103 1.10481 1.10704 1.13829 1.14045 Alpha virt. eigenvalues -- 1.18228 1.23760 1.26766 1.29181 1.33034 Alpha virt. eigenvalues -- 1.33130 1.33222 1.37752 1.39039 1.39115 Alpha virt. eigenvalues -- 1.39817 1.48203 1.48287 1.57154 1.63126 Alpha virt. eigenvalues -- 1.67303 1.80681 1.80866 1.99649 2.08859 Alpha virt. eigenvalues -- 2.15224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282871 0.431695 -0.111914 0.063126 -0.005322 -0.003862 2 C 0.431695 5.207994 0.431696 -0.005322 -0.015691 -0.005322 3 C -0.111914 0.431696 5.282871 -0.003862 -0.005322 0.063126 4 C 0.063126 -0.005322 -0.003862 5.282871 0.431696 -0.111914 5 C -0.005322 -0.015691 -0.005322 0.431696 5.207994 0.431695 6 C -0.003862 -0.005322 0.063126 -0.111914 0.431695 5.282871 7 H 0.384610 -0.062440 0.004032 0.000361 0.000022 -0.000006 8 H -0.038176 0.408505 -0.038176 0.000095 0.000097 0.000095 9 H 0.000095 0.000097 0.000095 -0.038176 0.408505 -0.038176 10 H 0.000054 0.000056 -0.000946 -0.000371 -0.033583 0.389683 11 H -0.000006 0.000022 0.000361 0.004032 -0.062440 0.384610 12 H 0.389683 -0.033583 -0.000371 -0.000946 0.000056 0.000054 13 H 0.004032 -0.062440 0.384610 -0.000006 0.000022 0.000361 14 H -0.000371 -0.033583 0.389683 0.000054 0.000056 -0.000946 15 H -0.000946 0.000056 0.000054 0.389683 -0.033583 -0.000371 16 H 0.000361 0.000022 -0.000006 0.384610 -0.062440 0.004032 7 8 9 10 11 12 1 C 0.384610 -0.038176 0.000095 0.000054 -0.000006 0.389683 2 C -0.062440 0.408505 0.000097 0.000056 0.000022 -0.033583 3 C 0.004032 -0.038176 0.000095 -0.000946 0.000361 -0.000371 4 C 0.000361 0.000095 -0.038176 -0.000371 0.004032 -0.000946 5 C 0.000022 0.000097 0.408505 -0.033583 -0.062440 0.000056 6 C -0.000006 0.000095 -0.038176 0.389683 0.384610 0.000054 7 H 0.508982 -0.003147 0.000000 0.000000 0.000000 -0.027860 8 H -0.003147 0.440303 0.000003 0.000088 0.000000 0.001373 9 H 0.000000 0.000003 0.440303 0.001373 -0.003147 0.000088 10 H 0.000000 0.000088 0.001373 0.454709 -0.027860 0.000001 11 H 0.000000 0.000000 -0.003147 -0.027860 0.508982 0.000000 12 H -0.027860 0.001373 0.000088 0.000001 0.000000 0.454709 13 H -0.000137 -0.003147 0.000000 0.000014 -0.000001 0.000013 14 H 0.000013 0.001373 0.000088 0.000010 0.000014 0.000818 15 H 0.000014 0.000088 0.001373 0.000818 0.000013 0.000010 16 H -0.000001 0.000000 -0.003147 0.000013 -0.000137 0.000014 13 14 15 16 1 C 0.004032 -0.000371 -0.000946 0.000361 2 C -0.062440 -0.033583 0.000056 0.000022 3 C 0.384610 0.389683 0.000054 -0.000006 4 C -0.000006 0.000054 0.389683 0.384610 5 C 0.000022 0.000056 -0.033583 -0.062440 6 C 0.000361 -0.000946 -0.000371 0.004032 7 H -0.000137 0.000013 0.000014 -0.000001 8 H -0.003147 0.001373 0.000088 0.000000 9 H 0.000000 0.000088 0.001373 -0.003147 10 H 0.000014 0.000010 0.000818 0.000013 11 H -0.000001 0.000014 0.000013 -0.000137 12 H 0.000013 0.000818 0.000010 0.000014 13 H 0.508983 -0.027860 0.000000 0.000000 14 H -0.027860 0.454709 0.000001 0.000000 15 H 0.000000 0.000001 0.454709 -0.027860 16 H 0.000000 0.000000 -0.027860 0.508983 Mulliken atomic charges: 1 1 C -0.395929 2 C -0.261762 3 C -0.395930 4 C -0.395930 5 C -0.261762 6 C -0.395929 7 H 0.195557 8 H 0.230627 9 H 0.230627 10 H 0.215940 11 H 0.195557 12 H 0.215940 13 H 0.195557 14 H 0.215941 15 H 0.215941 16 H 0.195557 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015568 2 C -0.031136 3 C 0.015568 4 C 0.015568 5 C -0.031136 6 C 0.015568 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 731.5815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8691 YY= -34.8819 ZZ= -38.8811 XY= 0.5833 XZ= -1.1856 YZ= 0.3956 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9918 YY= 2.9955 ZZ= -1.0037 XY= 0.5833 XZ= -1.1856 YZ= 0.3956 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -508.7976 YYYY= -91.2092 ZZZZ= -391.4078 XXXY= 0.8160 XXXZ= -84.9316 YYYX= -3.7105 YYYZ= -2.2619 ZZZX= -56.3058 ZZZY= -1.1233 XXYY= -94.5853 XXZZ= -169.0147 YYZZ= -78.8536 XXYZ= 2.5319 YYXZ= -18.9311 ZZXY= 0.8162 N-N= 2.113917721700D+02 E-N=-9.604622592882D+02 KE= 2.305897531191D+02 Symmetry AG KE= 1.140810886645D+02 Symmetry AU KE= 1.165086644546D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015040497 -0.024135577 0.023778423 2 6 0.006457571 0.041716232 0.004392610 3 6 0.016230052 -0.024042383 -0.023080939 4 6 -0.016230052 0.024042383 0.023080939 5 6 -0.006457571 -0.041716232 -0.004392610 6 6 0.015040497 0.024135577 -0.023778423 7 1 0.014829395 0.006723486 0.013517066 8 1 -0.008563115 0.014861587 -0.005684821 9 1 0.008563115 -0.014861587 0.005684821 10 1 -0.010398045 0.014266118 0.015886699 11 1 -0.014829395 -0.006723486 -0.013517066 12 1 0.010398045 -0.014266118 -0.015886699 13 1 0.018160764 0.006733389 0.008524954 14 1 -0.010653582 -0.014328906 0.015659464 15 1 0.010653582 0.014328906 -0.015659464 16 1 -0.018160764 -0.006733389 -0.008524954 ------------------------------------------------------------------- Cartesian Forces: Max 0.041716232 RMS 0.016955585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034123600 RMS 0.011673574 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. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00487 0.00988 0.01050 0.01882 0.02059 Eigenvalues --- 0.02062 0.02148 0.02169 0.02353 0.02353 Eigenvalues --- 0.02910 0.03323 0.03350 0.03476 0.06827 Eigenvalues --- 0.07000 0.10185 0.10311 0.10611 0.10794 Eigenvalues --- 0.11316 0.12130 0.13368 0.13528 0.15969 Eigenvalues --- 0.15977 0.16725 0.21573 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.43874 0.46059 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D37 D16 D34 D35 D13 1 0.25942 0.25942 0.23466 0.23466 0.23466 D14 D40 D36 D19 D15 1 0.23466 0.22925 0.22925 0.22925 0.22925 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03748 0.03748 0.00000 0.01882 2 R2 0.00176 0.00176 -0.01842 0.00988 3 R3 0.00129 0.00129 0.00000 0.01050 4 R4 -0.03748 -0.03748 0.00000 0.00487 5 R5 0.00000 0.00000 0.00000 0.02059 6 R6 0.64199 0.64199 0.01151 0.02062 7 R7 -0.00176 -0.00176 0.00000 0.02148 8 R8 -0.00129 -0.00129 0.00000 0.02169 9 R9 -0.03748 -0.03748 0.00586 0.02353 10 R10 -0.00129 -0.00129 0.00000 0.02353 11 R11 -0.00176 -0.00176 0.00995 0.02910 12 R12 0.03748 0.03748 0.00000 0.03323 13 R13 0.00000 0.00000 0.00000 0.03350 14 R14 0.00129 0.00129 0.00000 0.03476 15 R15 0.00176 0.00176 0.00000 0.06827 16 R16 -0.64199 -0.64199 0.01466 0.07000 17 A1 -0.01243 -0.01243 0.00000 0.10185 18 A2 -0.00427 -0.00427 0.00000 0.10311 19 A3 -0.00864 -0.00864 -0.00498 0.10611 20 A4 0.00000 0.00000 0.00000 0.10794 21 A5 -0.00251 -0.00251 0.00000 0.11316 22 A6 0.00251 0.00251 0.00000 0.12130 23 A7 -0.08522 -0.08522 -0.02072 0.13368 24 A8 0.01243 0.01243 0.00000 0.13528 25 A9 0.00427 0.00427 0.00000 0.15969 26 A10 0.01814 0.01814 0.00000 0.15977 27 A11 0.00222 0.00222 0.00000 0.16725 28 A12 0.00864 0.00864 0.03317 0.21573 29 A13 -0.08522 -0.08522 0.00000 0.34435 30 A14 0.00222 0.00222 0.00000 0.34436 31 A15 0.01814 0.01814 -0.00966 0.34436 32 A16 0.00427 0.00427 0.00000 0.34436 33 A17 0.01243 0.01243 -0.00002 0.34441 34 A18 0.00864 0.00864 0.00000 0.34441 35 A19 0.00000 0.00000 -0.01774 0.34441 36 A20 0.00251 0.00251 0.00000 0.34441 37 A21 -0.00251 -0.00251 -0.00722 0.34598 38 A22 -0.00427 -0.00427 -0.00722 0.34598 39 A23 -0.01243 -0.01243 0.01058 0.43874 40 A24 -0.00864 -0.00864 0.00000 0.46059 41 A25 0.08522 0.08522 0.00000 0.49072 42 A26 -0.01814 -0.01814 0.00000 0.49072 43 A27 -0.00222 -0.00222 0.000001000.00000 44 A28 0.08522 0.08522 0.000001000.00000 45 A29 -0.00222 -0.00222 0.000001000.00000 46 A30 -0.01814 -0.01814 0.000001000.00000 47 D1 -0.06089 -0.06089 0.000001000.00000 48 D2 -0.06082 -0.06082 0.000001000.00000 49 D3 0.01176 0.01176 0.000001000.00000 50 D4 0.01183 0.01183 0.000001000.00000 51 D5 -0.08426 -0.08426 0.000001000.00000 52 D6 -0.06089 -0.06089 0.000001000.00000 53 D7 0.01176 0.01176 0.000001000.00000 54 D8 -0.08418 -0.08418 0.000001000.00000 55 D9 -0.06082 -0.06082 0.000001000.00000 56 D10 0.01183 0.01183 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03687 -0.03687 0.000001000.00000 59 D13 -0.09176 -0.09176 0.000001000.00000 60 D14 0.09176 0.09176 0.000001000.00000 61 D15 0.05489 0.05489 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03687 0.03687 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.05489 -0.05489 0.000001000.00000 66 D20 0.08426 0.08426 0.000001000.00000 67 D21 0.08418 0.08418 0.000001000.00000 68 D22 -0.01176 -0.01176 0.000001000.00000 69 D23 -0.01183 -0.01183 0.000001000.00000 70 D24 0.06089 0.06089 0.000001000.00000 71 D25 0.06082 0.06082 0.000001000.00000 72 D26 -0.01176 -0.01176 0.000001000.00000 73 D27 0.06089 0.06089 0.000001000.00000 74 D28 -0.01183 -0.01183 0.000001000.00000 75 D29 0.06082 0.06082 0.000001000.00000 76 D30 -0.08426 -0.08426 0.000001000.00000 77 D31 -0.08418 -0.08418 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.03687 -0.03687 0.000001000.00000 80 D34 -0.09176 -0.09176 0.000001000.00000 81 D35 0.09176 0.09176 0.000001000.00000 82 D36 0.05489 0.05489 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.03687 0.03687 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.05489 -0.05489 0.000001000.00000 87 D41 0.08426 0.08426 0.000001000.00000 88 D42 0.08418 0.08418 0.000001000.00000 RFO step: Lambda0=1.882026021D-02 Lambda=-2.60502135D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.06717718 RMS(Int)= 0.00418933 Iteration 2 RMS(Cart)= 0.00641321 RMS(Int)= 0.00044172 Iteration 3 RMS(Cart)= 0.00000815 RMS(Int)= 0.00044170 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044170 ClnCor: largest displacement from symmetrization is 2.24D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60814 0.01025 0.00000 0.00746 0.00669 2.61483 R2 2.06601 -0.00966 0.00000 -0.00680 -0.00680 2.05921 R3 2.06592 -0.01774 0.00000 -0.01263 -0.01263 2.05329 R4 2.60814 0.01025 0.00000 0.00140 0.00059 2.60872 R5 2.06333 -0.01444 0.00000 -0.01032 -0.01032 2.05301 R6 7.20296 -0.02464 0.00000 -0.13366 -0.13282 7.07014 R7 2.06601 -0.00966 0.00000 -0.00708 -0.00708 2.05893 R8 2.06592 -0.01774 0.00000 -0.01284 -0.01284 2.05308 R9 2.60814 0.01025 0.00000 0.00140 0.00059 2.60872 R10 2.06592 -0.01774 0.00000 -0.01284 -0.01284 2.05308 R11 2.06601 -0.00966 0.00000 -0.00708 -0.00708 2.05893 R12 2.60814 0.01025 0.00000 0.00746 0.00669 2.61483 R13 2.06333 -0.01444 0.00000 -0.01032 -0.01032 2.05301 R14 2.06592 -0.01774 0.00000 -0.01263 -0.01263 2.05329 R15 2.06601 -0.00966 0.00000 -0.00680 -0.00680 2.05921 R16 7.20296 -0.02464 0.00000 -0.23745 -0.23711 6.96585 A1 1.95874 0.01475 0.00000 0.03156 0.03241 1.99115 A2 2.27797 -0.01557 0.00000 -0.03101 -0.03121 2.24676 A3 1.96939 0.00438 0.00000 0.00791 0.00746 1.97685 A4 2.12354 0.03412 0.00000 0.03517 0.03439 2.15793 A5 2.07924 -0.01712 0.00000 -0.01827 -0.01797 2.06126 A6 2.07924 -0.01712 0.00000 -0.01786 -0.01759 2.06165 A7 0.96178 -0.01195 0.00000 -0.02300 -0.02388 0.93791 A8 1.95874 0.01475 0.00000 0.03357 0.03391 1.99265 A9 2.27797 -0.01557 0.00000 -0.03032 -0.03060 2.24738 A10 2.40139 0.00098 0.00000 -0.00617 -0.00584 2.39555 A11 1.75403 -0.00524 0.00000 -0.01236 -0.01246 1.74157 A12 1.96939 0.00438 0.00000 0.00931 0.00904 1.97843 A13 0.96178 -0.01195 0.00000 -0.02300 -0.02388 0.93791 A14 1.75403 -0.00524 0.00000 -0.01236 -0.01246 1.74157 A15 2.40139 0.00098 0.00000 -0.00617 -0.00584 2.39555 A16 2.27797 -0.01557 0.00000 -0.03032 -0.03060 2.24738 A17 1.95874 0.01475 0.00000 0.03357 0.03391 1.99265 A18 1.96939 0.00438 0.00000 0.00931 0.00904 1.97843 A19 2.12354 0.03412 0.00000 0.03517 0.03439 2.15793 A20 2.07924 -0.01712 0.00000 -0.01786 -0.01759 2.06165 A21 2.07924 -0.01712 0.00000 -0.01827 -0.01797 2.06126 A22 2.27797 -0.01557 0.00000 -0.03101 -0.03121 2.24676 A23 1.95874 0.01475 0.00000 0.03156 0.03241 1.99115 A24 1.96939 0.00438 0.00000 0.00791 0.00746 1.97685 A25 0.96178 -0.01195 0.00000 -0.00923 -0.01044 0.95134 A26 2.40139 0.00098 0.00000 -0.00910 -0.00882 2.39258 A27 1.75403 -0.00524 0.00000 -0.01272 -0.01266 1.74138 A28 0.96178 -0.01195 0.00000 -0.00923 -0.01044 0.95134 A29 1.75403 -0.00524 0.00000 -0.01272 -0.01266 1.74138 A30 2.40139 0.00098 0.00000 -0.00910 -0.00882 2.39258 D1 2.72244 0.01278 0.00000 0.05549 0.05618 2.77862 D2 -0.47161 0.00959 0.00000 0.03341 0.03374 -0.43787 D3 0.03007 0.00028 0.00000 0.02692 0.02694 0.05700 D4 3.11920 -0.00291 0.00000 0.00485 0.00449 3.12369 D5 1.23202 -0.00669 0.00000 -0.04077 -0.04091 1.19110 D6 -2.72244 -0.01278 0.00000 -0.06533 -0.06587 -2.78831 D7 -0.03007 -0.00028 0.00000 -0.02502 -0.02523 -0.05529 D8 -1.85712 -0.00350 0.00000 -0.01869 -0.01845 -1.87557 D9 0.47161 -0.00959 0.00000 -0.04325 -0.04341 0.42820 D10 -3.11920 0.00291 0.00000 -0.00293 -0.00276 -3.12196 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.82802 0.01121 0.00000 0.02026 0.01998 0.84800 D13 -1.65057 0.01020 0.00000 0.03466 0.03424 -1.61633 D14 1.65057 -0.01020 0.00000 -0.03466 -0.03424 1.61633 D15 -0.66300 0.00101 0.00000 -0.01441 -0.01426 -0.67726 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.82802 -0.01121 0.00000 -0.02026 -0.01998 -0.84800 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.66300 -0.00101 0.00000 0.01441 0.01426 0.67726 D20 -1.23202 0.00669 0.00000 0.04077 0.04091 -1.19110 D21 1.85712 0.00350 0.00000 0.01869 0.01845 1.87557 D22 0.03007 0.00028 0.00000 0.02502 0.02523 0.05529 D23 3.11920 -0.00291 0.00000 0.00293 0.00276 3.12196 D24 2.72244 0.01278 0.00000 0.06533 0.06587 2.78831 D25 -0.47161 0.00959 0.00000 0.04325 0.04341 -0.42820 D26 -0.03007 -0.00028 0.00000 -0.02692 -0.02694 -0.05700 D27 -2.72244 -0.01278 0.00000 -0.05549 -0.05618 -2.77862 D28 -3.11920 0.00291 0.00000 -0.00485 -0.00449 -3.12369 D29 0.47161 -0.00959 0.00000 -0.03341 -0.03374 0.43787 D30 -1.23202 0.00669 0.00000 0.02715 0.02778 -1.20424 D31 1.85712 0.00350 0.00000 0.00508 0.00533 1.86245 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.82802 -0.01121 0.00000 -0.02622 -0.02607 -0.85409 D34 1.65057 -0.01020 0.00000 -0.04950 -0.04889 1.60168 D35 -1.65057 0.01020 0.00000 0.04950 0.04889 -1.60168 D36 0.66300 -0.00101 0.00000 0.02328 0.02282 0.68582 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.82802 0.01121 0.00000 0.02622 0.02607 0.85409 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.66300 0.00101 0.00000 -0.02328 -0.02282 -0.68582 D41 1.23202 -0.00669 0.00000 -0.02715 -0.02778 1.20424 D42 -1.85712 -0.00350 0.00000 -0.00508 -0.00533 -1.86245 Item Value Threshold Converged? Maximum Force 0.034124 0.000450 NO RMS Force 0.011674 0.000300 NO Maximum Displacement 0.210163 0.001800 NO RMS Displacement 0.072150 0.001200 NO Predicted change in Energy=-2.555040D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817160 0.191319 0.241423 2 6 0 -1.211611 -0.454604 -0.821942 3 6 0 -0.482140 0.195920 -1.796828 4 6 0 0.482140 -0.195920 1.796828 5 6 0 1.211611 0.454604 0.821942 6 6 0 1.817160 -0.191319 -0.241424 7 1 0 -2.624737 -0.375223 0.704316 8 1 0 -1.256344 -1.539606 -0.854251 9 1 0 1.256344 1.539606 0.854251 10 1 0 1.864090 -1.256142 -0.452481 11 1 0 2.624737 0.375223 -0.704316 12 1 0 -1.864090 1.256142 0.452481 13 1 0 -0.369858 -0.369146 -2.721590 14 1 0 -0.308786 1.261417 -1.919392 15 1 0 0.308786 -1.261417 1.919392 16 1 0 0.369858 0.369146 2.721590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383709 0.000000 3 C 2.436549 1.380476 0.000000 4 C 2.802858 3.129484 3.741355 0.000000 5 C 3.095121 3.066109 3.129484 1.380476 0.000000 6 C 3.686167 3.095121 2.802858 2.436549 1.383709 7 H 1.089688 2.081511 3.342551 3.298244 3.926833 8 H 2.123939 1.086404 2.121296 3.443260 3.588496 9 H 3.411724 3.588496 3.443260 2.121296 1.086404 10 H 4.015998 3.199828 3.069291 2.844864 2.230815 11 H 4.545183 3.926833 3.298244 3.342551 2.081511 12 H 1.086553 2.230815 2.844864 3.069291 3.199828 13 H 3.344885 2.079547 1.089537 4.601305 3.966891 14 H 2.844191 2.228053 1.086442 4.069360 3.236892 15 H 3.073380 3.236892 4.069360 1.086442 2.228053 16 H 3.311479 3.966891 4.601305 1.089537 2.079547 6 7 8 9 10 6 C 0.000000 7 H 4.545183 0.000000 8 H 3.411724 2.378532 0.000000 9 H 2.123939 4.330340 4.325983 0.000000 10 H 1.086553 4.718449 3.158936 3.145332 0.000000 11 H 1.089688 5.486746 4.330340 2.378532 1.817514 12 H 4.015998 1.817514 3.145332 3.158936 4.585832 13 H 3.311479 4.101383 2.375456 4.367437 3.305471 14 H 3.073380 3.863426 3.142948 3.196892 3.634738 15 H 2.844191 3.296560 3.196892 3.142948 2.836332 16 H 3.344885 3.686608 4.367437 2.375456 3.866396 11 12 13 14 15 11 H 0.000000 12 H 4.718449 0.000000 13 H 3.686608 3.866396 0.000000 14 H 3.296560 2.836332 1.818238 0.000000 15 H 3.863426 3.634738 4.774455 4.634905 0.000000 16 H 4.101383 3.305471 5.542604 4.774455 1.818238 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817160 0.191319 0.241423 2 6 0 -1.211611 -0.454604 -0.821942 3 6 0 -0.482140 0.195920 -1.796828 4 6 0 0.482140 -0.195920 1.796828 5 6 0 1.211611 0.454604 0.821942 6 6 0 1.817160 -0.191319 -0.241423 7 1 0 -2.624737 -0.375223 0.704316 8 1 0 -1.256344 -1.539606 -0.854251 9 1 0 1.256344 1.539606 0.854251 10 1 0 1.864090 -1.256142 -0.452481 11 1 0 2.624737 0.375223 -0.704316 12 1 0 -1.864090 1.256142 0.452481 13 1 0 -0.369858 -0.369146 -2.721590 14 1 0 -0.308786 1.261417 -1.919392 15 1 0 0.308786 -1.261417 1.919392 16 1 0 0.369858 0.369146 2.721590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4084512 2.7001212 1.9068196 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 214.3660552883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.541049076 A.U. after 11 cycles Convg = 0.2116D-08 -V/T = 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004013821 -0.021801272 0.017864938 2 6 -0.000135876 0.034415326 0.002992677 3 6 0.016492009 -0.020674198 -0.010520698 4 6 -0.016492009 0.020674198 0.010520698 5 6 0.000135876 -0.034415326 -0.002992677 6 6 0.004013821 0.021801272 -0.017864938 7 1 0.013749681 0.004831627 0.009654164 8 1 -0.008131601 0.010105911 -0.005218852 9 1 0.008131601 -0.010105911 0.005218852 10 1 -0.007555537 0.009821817 0.013671875 11 1 -0.013749681 -0.004831627 -0.009654164 12 1 0.007555537 -0.009821817 -0.013671875 13 1 0.014396465 0.004938539 0.008752885 14 1 -0.009537457 -0.009847543 0.012192547 15 1 0.009537457 0.009847543 -0.012192547 16 1 -0.014396465 -0.004938539 -0.008752885 ------------------------------------------------------------------- Cartesian Forces: Max 0.034415326 RMS 0.013386040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025422186 RMS 0.009179913 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 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00329 0.00501 0.01033 0.01873 0.02104 Eigenvalues --- 0.02172 0.02193 0.02314 0.02355 0.02421 Eigenvalues --- 0.02894 0.03314 0.03323 0.03387 0.06771 Eigenvalues --- 0.06907 0.10133 0.10184 0.10446 0.10737 Eigenvalues --- 0.11528 0.12316 0.13289 0.13612 0.15947 Eigenvalues --- 0.15957 0.16940 0.21983 0.34375 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34492 0.34598 0.34660 0.43582 0.46116 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 D20 D5 D41 1 0.64419 0.64111 -0.11898 0.11898 0.11860 D30 D3 D26 D24 D6 1 -0.11860 -0.09957 0.09957 -0.09830 0.09830 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03746 0.03746 -0.00176 0.01873 2 R2 0.00178 0.00178 0.00000 0.00501 3 R3 0.00134 0.00134 0.00000 0.01033 4 R4 -0.03736 -0.03736 -0.01971 -0.00329 5 R5 0.00003 0.00003 0.00000 0.02104 6 R6 0.64543 0.64543 0.00000 0.02172 7 R7 -0.00174 -0.00174 -0.00110 0.02193 8 R8 -0.00125 -0.00125 -0.00291 0.02314 9 R9 -0.03736 -0.03736 0.00000 0.02355 10 R10 -0.00125 -0.00125 0.00737 0.02421 11 R11 -0.00174 -0.00174 -0.00839 0.02894 12 R12 0.03746 0.03746 0.00058 0.03314 13 R13 0.00003 0.00003 0.00000 0.03323 14 R14 0.00134 0.00134 0.00000 0.03387 15 R15 0.00178 0.00178 0.00000 0.06771 16 R16 -0.64482 -0.64482 -0.01099 0.06907 17 A1 -0.00938 -0.00938 0.00000 0.10133 18 A2 -0.00412 -0.00412 -0.00085 0.10184 19 A3 -0.00996 -0.00996 -0.00378 0.10446 20 A4 -0.00090 -0.00090 0.00000 0.10737 21 A5 -0.00135 -0.00135 0.00000 0.11528 22 A6 0.00227 0.00227 0.00053 0.12316 23 A7 -0.08241 -0.08241 -0.01586 0.13289 24 A8 0.00923 0.00923 0.00000 0.13612 25 A9 0.00325 0.00325 0.00000 0.15947 26 A10 0.01781 0.01781 0.00001 0.15957 27 A11 0.00118 0.00118 0.00000 0.16940 28 A12 0.00993 0.00993 0.02456 0.21983 29 A13 -0.08241 -0.08241 -0.01072 0.34375 30 A14 0.00118 0.00118 -0.00005 0.34435 31 A15 0.01781 0.01781 0.00000 0.34436 32 A16 0.00325 0.00325 0.00000 0.34436 33 A17 0.00923 0.00923 0.00003 0.34441 34 A18 0.00993 0.00993 0.00000 0.34441 35 A19 -0.00090 -0.00090 0.00000 0.34441 36 A20 0.00227 0.00227 -0.00741 0.34492 37 A21 -0.00135 -0.00135 0.00000 0.34598 38 A22 -0.00412 -0.00412 -0.01088 0.34660 39 A23 -0.00938 -0.00938 0.00700 0.43582 40 A24 -0.00996 -0.00996 0.00127 0.46116 41 A25 0.08388 0.08388 0.00000 0.49072 42 A26 -0.01875 -0.01875 0.00000 0.49072 43 A27 -0.00101 -0.00101 0.000001000.00000 44 A28 0.08388 0.08388 0.000001000.00000 45 A29 -0.00101 -0.00101 0.000001000.00000 46 A30 -0.01875 -0.01875 0.000001000.00000 47 D1 -0.06074 -0.06074 0.000001000.00000 48 D2 -0.06027 -0.06027 0.000001000.00000 49 D3 0.01051 0.01051 0.000001000.00000 50 D4 0.01098 0.01098 0.000001000.00000 51 D5 -0.08072 -0.08072 0.000001000.00000 52 D6 -0.05933 -0.05933 0.000001000.00000 53 D7 0.01086 0.01086 0.000001000.00000 54 D8 -0.08105 -0.08105 0.000001000.00000 55 D9 -0.05966 -0.05966 0.000001000.00000 56 D10 0.01053 0.01053 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03764 -0.03764 0.000001000.00000 59 D13 -0.09057 -0.09057 0.000001000.00000 60 D14 0.09057 0.09057 0.000001000.00000 61 D15 0.05293 0.05293 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03764 0.03764 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.05293 -0.05293 0.000001000.00000 66 D20 0.08072 0.08072 0.000001000.00000 67 D21 0.08105 0.08105 0.000001000.00000 68 D22 -0.01086 -0.01086 0.000001000.00000 69 D23 -0.01053 -0.01053 0.000001000.00000 70 D24 0.05933 0.05933 0.000001000.00000 71 D25 0.05966 0.05966 0.000001000.00000 72 D26 -0.01051 -0.01051 0.000001000.00000 73 D27 0.06074 0.06074 0.000001000.00000 74 D28 -0.01098 -0.01098 0.000001000.00000 75 D29 0.06027 0.06027 0.000001000.00000 76 D30 -0.08174 -0.08174 0.000001000.00000 77 D31 -0.08126 -0.08126 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.03745 -0.03745 0.000001000.00000 80 D34 -0.09066 -0.09066 0.000001000.00000 81 D35 0.09066 0.09066 0.000001000.00000 82 D36 0.05320 0.05320 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.03745 0.03745 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.05320 -0.05320 0.000001000.00000 87 D41 0.08174 0.08174 0.000001000.00000 88 D42 0.08126 0.08126 0.000001000.00000 RFO step: Lambda0=1.888991654D-02 Lambda=-2.59932069D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.030 Iteration 1 RMS(Cart)= 0.04136357 RMS(Int)= 0.00245086 Iteration 2 RMS(Cart)= 0.00352172 RMS(Int)= 0.00013288 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00013287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013287 ClnCor: largest displacement from symmetrization is 1.67D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61483 0.00455 0.00000 0.01180 0.01194 2.62677 R2 2.05921 -0.00860 0.00000 -0.00004 -0.00004 2.05918 R3 2.05329 -0.01261 0.00000 0.00006 0.00006 2.05335 R4 2.60872 0.00708 0.00000 -0.01212 -0.01195 2.59678 R5 2.05301 -0.00960 0.00000 -0.00014 -0.00014 2.05287 R6 7.07014 -0.02542 0.00000 0.19013 0.19003 7.26017 R7 2.05893 -0.00851 0.00000 -0.00116 -0.00116 2.05776 R8 2.05308 -0.01255 0.00000 -0.00077 -0.00077 2.05231 R9 2.60872 0.00708 0.00000 -0.01212 -0.01195 2.59678 R10 2.05308 -0.01255 0.00000 -0.00077 -0.00077 2.05231 R11 2.05893 -0.00851 0.00000 -0.00116 -0.00116 2.05776 R12 2.61483 0.00455 0.00000 0.01180 0.01194 2.62677 R13 2.05301 -0.00960 0.00000 -0.00014 -0.00014 2.05287 R14 2.05329 -0.01261 0.00000 0.00006 0.00006 2.05335 R15 2.05921 -0.00860 0.00000 -0.00004 -0.00004 2.05918 R16 6.96585 -0.02395 0.00000 -0.22371 -0.22384 6.74201 A1 1.99115 0.01110 0.00000 -0.00195 -0.00189 1.98926 A2 2.24676 -0.01270 0.00000 -0.00303 -0.00329 2.24347 A3 1.97685 0.00435 0.00000 -0.00223 -0.00228 1.97457 A4 2.15793 0.02399 0.00000 0.00052 0.00066 2.15859 A5 2.06126 -0.01212 0.00000 -0.00094 -0.00101 2.06026 A6 2.06165 -0.01203 0.00000 0.00030 0.00024 2.06189 A7 0.93791 -0.00887 0.00000 -0.02721 -0.02685 0.91106 A8 1.99265 0.01096 0.00000 0.00406 0.00404 1.99669 A9 2.24738 -0.01269 0.00000 -0.00067 -0.00092 2.24645 A10 2.39555 0.00051 0.00000 0.00553 0.00527 2.40082 A11 1.74157 -0.00487 0.00000 -0.00049 -0.00048 1.74109 A12 1.97843 0.00435 0.00000 0.00413 0.00412 1.98255 A13 0.93791 -0.00887 0.00000 -0.02721 -0.02685 0.91106 A14 1.74157 -0.00487 0.00000 -0.00049 -0.00048 1.74109 A15 2.39555 0.00051 0.00000 0.00553 0.00527 2.40082 A16 2.24738 -0.01269 0.00000 -0.00067 -0.00092 2.24645 A17 1.99265 0.01096 0.00000 0.00406 0.00404 1.99669 A18 1.97843 0.00435 0.00000 0.00413 0.00412 1.98255 A19 2.15793 0.02399 0.00000 0.00052 0.00066 2.15859 A20 2.06165 -0.01203 0.00000 0.00030 0.00024 2.06189 A21 2.06126 -0.01212 0.00000 -0.00094 -0.00101 2.06026 A22 2.24676 -0.01270 0.00000 -0.00303 -0.00329 2.24347 A23 1.99115 0.01110 0.00000 -0.00195 -0.00189 1.98926 A24 1.97685 0.00435 0.00000 -0.00223 -0.00228 1.97457 A25 0.95134 -0.00900 0.00000 0.02610 0.02639 0.97773 A26 2.39258 0.00095 0.00000 -0.00617 -0.00647 2.38610 A27 1.74138 -0.00517 0.00000 -0.00116 -0.00105 1.74032 A28 0.95134 -0.00900 0.00000 0.02610 0.02639 0.97773 A29 1.74138 -0.00517 0.00000 -0.00116 -0.00105 1.74032 A30 2.39258 0.00095 0.00000 -0.00617 -0.00647 2.38610 D1 2.77862 0.01158 0.00000 -0.01539 -0.01554 2.76308 D2 -0.43787 0.00828 0.00000 -0.01719 -0.01728 -0.45515 D3 0.05700 0.00162 0.00000 0.00621 0.00617 0.06318 D4 3.12369 -0.00168 0.00000 0.00440 0.00444 3.12813 D5 1.19110 -0.00604 0.00000 -0.02920 -0.02915 1.16196 D6 -2.78831 -0.01130 0.00000 -0.02317 -0.02300 -2.81131 D7 -0.05529 -0.00153 0.00000 0.00069 0.00065 -0.05464 D8 -1.87557 -0.00274 0.00000 -0.02734 -0.02736 -1.90293 D9 0.42820 -0.00799 0.00000 -0.02132 -0.02121 0.40698 D10 -3.12196 0.00177 0.00000 0.00254 0.00243 -3.11953 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.84800 0.00888 0.00000 -0.01088 -0.01105 0.83695 D13 -1.61633 0.00799 0.00000 -0.02793 -0.02796 -1.64429 D14 1.61633 -0.00799 0.00000 0.02793 0.02796 1.64429 D15 -0.67726 0.00089 0.00000 0.01705 0.01690 -0.66035 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.84800 -0.00888 0.00000 0.01088 0.01105 -0.83695 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.67726 -0.00089 0.00000 -0.01705 -0.01690 0.66035 D20 -1.19110 0.00604 0.00000 0.02920 0.02915 -1.16196 D21 1.87557 0.00274 0.00000 0.02734 0.02736 1.90293 D22 0.05529 0.00153 0.00000 -0.00069 -0.00065 0.05464 D23 3.12196 -0.00177 0.00000 -0.00254 -0.00243 3.11953 D24 2.78831 0.01130 0.00000 0.02317 0.02300 2.81131 D25 -0.42820 0.00799 0.00000 0.02132 0.02121 -0.40698 D26 -0.05700 -0.00162 0.00000 -0.00621 -0.00617 -0.06318 D27 -2.77862 -0.01158 0.00000 0.01539 0.01554 -2.76308 D28 -3.12369 0.00168 0.00000 -0.00440 -0.00444 -3.12813 D29 0.43787 -0.00828 0.00000 0.01719 0.01728 0.45515 D30 -1.20424 0.00691 0.00000 -0.02287 -0.02292 -1.22717 D31 1.86245 0.00361 0.00000 -0.02468 -0.02466 1.83779 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 -0.85409 -0.00873 0.00000 -0.01324 -0.01313 -0.86722 D34 1.60168 -0.00769 0.00000 -0.03006 -0.03002 1.57167 D35 -1.60168 0.00769 0.00000 0.03006 0.03002 -1.57167 D36 0.68582 -0.00103 0.00000 0.01682 0.01689 0.70271 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.85409 0.00873 0.00000 0.01324 0.01313 0.86722 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.68582 0.00103 0.00000 -0.01682 -0.01689 -0.70271 D41 1.20424 -0.00691 0.00000 0.02287 0.02292 1.22717 D42 -1.86245 -0.00361 0.00000 0.02468 0.02466 -1.83779 Item Value Threshold Converged? Maximum Force 0.025422 0.000450 NO RMS Force 0.009180 0.000300 NO Maximum Displacement 0.122699 0.001800 NO RMS Displacement 0.043655 0.001200 NO Predicted change in Energy=-6.006680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758007 0.189678 0.235762 2 6 0 -1.185450 -0.454534 -0.854808 3 6 0 -0.491878 0.196484 -1.846490 4 6 0 0.491878 -0.196484 1.846490 5 6 0 1.185450 0.454534 0.854808 6 6 0 1.758007 -0.189678 -0.235762 7 1 0 -2.559807 -0.373886 0.712091 8 1 0 -1.230206 -1.539422 -0.888430 9 1 0 1.230206 1.539422 0.888430 10 1 0 1.800775 -1.254643 -0.447152 11 1 0 2.559807 0.373886 -0.712091 12 1 0 -1.800775 1.254643 0.447152 13 1 0 -0.388901 -0.370793 -2.770256 14 1 0 -0.322575 1.262144 -1.969674 15 1 0 0.322575 -1.262144 1.969674 16 1 0 0.388901 0.370793 2.770256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390026 0.000000 3 C 2.436986 1.374154 0.000000 4 C 2.793841 3.190146 3.841914 0.000000 5 C 3.019487 3.061104 3.190146 1.374154 0.000000 6 C 3.567716 3.019487 2.793841 2.436986 1.390026 7 H 1.089669 2.085793 3.338861 3.260540 3.838437 8 H 2.128889 1.086331 2.115745 3.499835 3.584707 9 H 3.343231 3.584707 3.499835 2.115745 1.086331 10 H 3.900944 3.118317 3.052897 2.844944 2.234952 11 H 4.424463 3.838437 3.260540 3.338861 2.085793 12 H 1.086584 2.234952 2.844944 3.052897 3.118317 13 H 3.350332 2.076161 1.088922 4.703244 4.037429 14 H 2.841583 2.221365 1.086033 4.165817 3.302131 15 H 3.072955 3.302131 4.165817 1.086033 2.221365 16 H 3.326511 4.037429 4.703244 1.088922 2.076161 6 7 8 9 10 6 C 0.000000 7 H 4.424463 0.000000 8 H 3.343231 2.384949 0.000000 9 H 2.128889 4.249240 4.323208 0.000000 10 H 1.086584 4.597201 3.076145 3.148988 0.000000 11 H 1.089669 5.366369 4.249240 2.384949 1.816158 12 H 3.900944 1.816158 3.148988 3.076145 4.479673 13 H 3.326511 4.103607 2.369548 4.433555 3.312504 14 H 3.072955 3.856639 3.137141 3.264470 3.627796 15 H 2.841583 3.267819 3.264470 3.137141 2.833051 16 H 3.350332 3.672257 4.433555 2.369548 3.871324 11 12 13 14 15 11 H 0.000000 12 H 4.597201 0.000000 13 H 3.672257 3.871324 0.000000 14 H 3.267819 2.833051 1.819839 0.000000 15 H 3.856639 3.627796 4.875207 4.722997 0.000000 16 H 4.103607 3.312504 5.643776 4.875207 1.819839 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758007 0.189678 0.235762 2 6 0 -1.185450 -0.454534 -0.854808 3 6 0 -0.491878 0.196484 -1.846490 4 6 0 0.491878 -0.196484 1.846490 5 6 0 1.185450 0.454534 0.854808 6 6 0 1.758007 -0.189678 -0.235762 7 1 0 -2.559807 -0.373886 0.712091 8 1 0 -1.230206 -1.539422 -0.888430 9 1 0 1.230206 1.539422 0.888430 10 1 0 1.800775 -1.254643 -0.447152 11 1 0 2.559807 0.373886 -0.712091 12 1 0 -1.800775 1.254643 0.447152 13 1 0 -0.388901 -0.370793 -2.770256 14 1 0 -0.322575 1.262144 -1.969674 15 1 0 0.322575 -1.262144 1.969674 16 1 0 0.388901 0.370793 2.770256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4522880 2.6975935 1.9134189 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 214.6303036689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.541017165 A.U. after 10 cycles Convg = 0.4621D-08 -V/T = 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005648375 -0.023624215 0.015068145 2 6 -0.005402100 0.033714843 0.011307042 3 6 0.019212630 -0.018278563 -0.010269331 4 6 -0.019212630 0.018278563 0.010269331 5 6 0.005402100 -0.033714843 -0.011307042 6 6 0.005648375 0.023624215 -0.015068145 7 1 0.013753941 0.004601515 0.008909675 8 1 -0.008391692 0.010013877 -0.004640546 9 1 0.008391692 -0.010013877 0.004640546 10 1 -0.007298987 0.009779119 0.013803052 11 1 -0.013753941 -0.004601515 -0.008909675 12 1 0.007298987 -0.009779119 -0.013803052 13 1 0.014560853 0.005117801 0.008081154 14 1 -0.009101782 -0.009700480 0.011963096 15 1 0.009101782 0.009700480 -0.011963096 16 1 -0.014560853 -0.005117801 -0.008081154 ------------------------------------------------------------------- Cartesian Forces: Max 0.033714843 RMS 0.013485228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027891328 RMS 0.009163248 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 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00051 0.00502 0.01031 0.02001 0.02029 Eigenvalues --- 0.02125 0.02256 0.02313 0.02355 0.02471 Eigenvalues --- 0.02849 0.03223 0.03342 0.03483 0.06769 Eigenvalues --- 0.06917 0.10019 0.10157 0.10612 0.10729 Eigenvalues --- 0.11516 0.12294 0.13327 0.13641 0.15945 Eigenvalues --- 0.15956 0.16955 0.21893 0.34381 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34488 0.34598 0.34649 0.43516 0.46137 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 D20 D5 D30 1 0.64831 0.63464 -0.12125 0.12125 -0.11974 D41 D3 D26 D24 D6 1 0.11974 -0.10353 0.10353 -0.10031 0.10031 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03747 0.03747 -0.00889 0.02001 2 R2 0.00188 0.00188 0.00000 0.00502 3 R3 0.00151 0.00151 0.00000 0.01031 4 R4 -0.03696 -0.03696 -0.01917 -0.00051 5 R5 0.00017 0.00017 0.00000 0.02029 6 R6 0.64665 0.64665 -0.00352 0.02125 7 R7 -0.00164 -0.00164 0.00000 0.02256 8 R8 -0.00108 -0.00108 -0.00342 0.02313 9 R9 -0.03696 -0.03696 0.00000 0.02355 10 R10 -0.00108 -0.00108 0.00674 0.02471 11 R11 -0.00164 -0.00164 -0.00777 0.02849 12 R12 0.03747 0.03747 0.00000 0.03223 13 R13 0.00017 0.00017 0.00224 0.03342 14 R14 0.00151 0.00151 0.00000 0.03483 15 R15 0.00188 0.00188 0.00000 0.06769 16 R16 -0.64305 -0.64305 -0.01084 0.06917 17 A1 -0.00962 -0.00962 -0.00219 0.10019 18 A2 -0.00583 -0.00583 0.00000 0.10157 19 A3 -0.01011 -0.01011 -0.00318 0.10612 20 A4 -0.00445 -0.00445 0.00000 0.10729 21 A5 0.00051 0.00051 0.00000 0.11516 22 A6 0.00406 0.00406 0.00253 0.12294 23 A7 -0.07946 -0.07946 -0.01565 0.13327 24 A8 0.00885 0.00885 0.00000 0.13641 25 A9 0.00156 0.00156 0.00000 0.15945 26 A10 0.01627 0.01627 -0.00016 0.15956 27 A11 0.00121 0.00121 0.00000 0.16955 28 A12 0.00996 0.00996 0.02409 0.21893 29 A13 -0.07946 -0.07946 -0.01046 0.34381 30 A14 0.00121 0.00121 -0.00023 0.34435 31 A15 0.01627 0.01627 0.00000 0.34436 32 A16 0.00156 0.00156 0.00000 0.34436 33 A17 0.00885 0.00885 0.00010 0.34441 34 A18 0.00996 0.00996 0.00000 0.34441 35 A19 -0.00445 -0.00445 0.00000 0.34441 36 A20 0.00406 0.00406 -0.00785 0.34488 37 A21 0.00051 0.00051 0.00000 0.34598 38 A22 -0.00583 -0.00583 -0.01039 0.34649 39 A23 -0.00962 -0.00962 0.00658 0.43516 40 A24 -0.01011 -0.01011 0.00623 0.46137 41 A25 0.08682 0.08682 0.00000 0.49072 42 A26 -0.02090 -0.02090 0.00000 0.49072 43 A27 -0.00034 -0.00034 0.000001000.00000 44 A28 0.08682 0.08682 0.000001000.00000 45 A29 -0.00034 -0.00034 0.000001000.00000 46 A30 -0.02090 -0.02090 0.000001000.00000 47 D1 -0.06368 -0.06368 0.000001000.00000 48 D2 -0.06158 -0.06158 0.000001000.00000 49 D3 0.00962 0.00962 0.000001000.00000 50 D4 0.01172 0.01172 0.000001000.00000 51 D5 -0.07893 -0.07893 0.000001000.00000 52 D6 -0.05651 -0.05651 0.000001000.00000 53 D7 0.01146 0.01146 0.000001000.00000 54 D8 -0.08089 -0.08089 0.000001000.00000 55 D9 -0.05847 -0.05847 0.000001000.00000 56 D10 0.00950 0.00950 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03822 -0.03822 0.000001000.00000 59 D13 -0.09048 -0.09048 0.000001000.00000 60 D14 0.09048 0.09048 0.000001000.00000 61 D15 0.05226 0.05226 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03822 0.03822 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.05226 -0.05226 0.000001000.00000 66 D20 0.07893 0.07893 0.000001000.00000 67 D21 0.08089 0.08089 0.000001000.00000 68 D22 -0.01146 -0.01146 0.000001000.00000 69 D23 -0.00950 -0.00950 0.000001000.00000 70 D24 0.05651 0.05651 0.000001000.00000 71 D25 0.05847 0.05847 0.000001000.00000 72 D26 -0.00962 -0.00962 0.000001000.00000 73 D27 0.06368 0.06368 0.000001000.00000 74 D28 -0.01172 -0.01172 0.000001000.00000 75 D29 0.06158 0.06158 0.000001000.00000 76 D30 -0.08411 -0.08411 0.000001000.00000 77 D31 -0.08201 -0.08201 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.03723 -0.03723 0.000001000.00000 80 D34 -0.09087 -0.09087 0.000001000.00000 81 D35 0.09087 0.09087 0.000001000.00000 82 D36 0.05364 0.05364 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.03723 0.03723 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.05364 -0.05364 0.000001000.00000 87 D41 0.08411 0.08411 0.000001000.00000 88 D42 0.08201 0.08201 0.000001000.00000 RFO step: Lambda0=2.338695797D-02 Lambda=-2.43623045D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.117 Iteration 1 RMS(Cart)= 0.03785139 RMS(Int)= 0.00592437 Iteration 2 RMS(Cart)= 0.00889819 RMS(Int)= 0.00013574 Iteration 3 RMS(Cart)= 0.00001285 RMS(Int)= 0.00013543 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013543 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62677 -0.00047 0.00000 0.01029 0.01033 2.63710 R2 2.05918 -0.00861 0.00000 -0.00159 -0.00159 2.05758 R3 2.05335 -0.01256 0.00000 -0.00106 -0.00106 2.05229 R4 2.59678 0.01205 0.00000 -0.01110 -0.01096 2.58581 R5 2.05287 -0.00951 0.00000 -0.00069 -0.00069 2.05217 R6 7.26017 -0.02789 0.00000 0.14030 0.14031 7.40047 R7 2.05776 -0.00814 0.00000 -0.00262 -0.00262 2.05515 R8 2.05231 -0.01229 0.00000 -0.00186 -0.00186 2.05045 R9 2.59678 0.01205 0.00000 -0.01110 -0.01096 2.58581 R10 2.05231 -0.01229 0.00000 -0.00186 -0.00186 2.05045 R11 2.05776 -0.00814 0.00000 -0.00262 -0.00262 2.05515 R12 2.62677 -0.00047 0.00000 0.01029 0.01033 2.63710 R13 2.05287 -0.00951 0.00000 -0.00069 -0.00069 2.05217 R14 2.05335 -0.01256 0.00000 -0.00106 -0.00106 2.05229 R15 2.05918 -0.00861 0.00000 -0.00159 -0.00159 2.05758 R16 6.74201 -0.02039 0.00000 -0.25788 -0.25803 6.48397 A1 1.98926 0.01125 0.00000 0.00131 0.00149 1.99075 A2 2.24347 -0.01255 0.00000 -0.00830 -0.00853 2.23494 A3 1.97457 0.00426 0.00000 0.00030 0.00018 1.97475 A4 2.15859 0.02337 0.00000 0.00200 0.00210 2.16069 A5 2.06026 -0.01200 0.00000 -0.00222 -0.00228 2.05798 A6 2.06189 -0.01154 0.00000 -0.00019 -0.00024 2.06164 A7 0.91106 -0.00848 0.00000 -0.02715 -0.02676 0.88430 A8 1.99669 0.01054 0.00000 0.00724 0.00712 2.00381 A9 2.24645 -0.01249 0.00000 -0.00588 -0.00613 2.24032 A10 2.40082 -0.00026 0.00000 0.00413 0.00396 2.40478 A11 1.74109 -0.00427 0.00000 -0.00306 -0.00315 1.73794 A12 1.98255 0.00427 0.00000 0.00630 0.00633 1.98888 A13 0.91106 -0.00848 0.00000 -0.02715 -0.02676 0.88430 A14 1.74109 -0.00427 0.00000 -0.00306 -0.00315 1.73794 A15 2.40082 -0.00026 0.00000 0.00413 0.00396 2.40478 A16 2.24645 -0.01249 0.00000 -0.00588 -0.00613 2.24032 A17 1.99669 0.01054 0.00000 0.00724 0.00712 2.00381 A18 1.98255 0.00427 0.00000 0.00630 0.00633 1.98888 A19 2.15859 0.02337 0.00000 0.00200 0.00210 2.16069 A20 2.06189 -0.01154 0.00000 -0.00019 -0.00024 2.06164 A21 2.06026 -0.01200 0.00000 -0.00222 -0.00228 2.05798 A22 2.24347 -0.01255 0.00000 -0.00830 -0.00853 2.23494 A23 1.98926 0.01125 0.00000 0.00131 0.00149 1.99075 A24 1.97457 0.00426 0.00000 0.00030 0.00018 1.97475 A25 0.97773 -0.00917 0.00000 0.02375 0.02385 1.00158 A26 2.38610 0.00195 0.00000 -0.00687 -0.00717 2.37894 A27 1.74032 -0.00576 0.00000 -0.00316 -0.00293 1.73739 A28 0.97773 -0.00917 0.00000 0.02375 0.02385 1.00158 A29 1.74032 -0.00576 0.00000 -0.00316 -0.00293 1.73739 A30 2.38610 0.00195 0.00000 -0.00687 -0.00717 2.37894 D1 2.76308 0.01193 0.00000 -0.00463 -0.00473 2.75835 D2 -0.45515 0.00869 0.00000 -0.01106 -0.01110 -0.46625 D3 0.06318 0.00179 0.00000 0.01343 0.01331 0.07649 D4 3.12813 -0.00145 0.00000 0.00700 0.00693 3.13506 D5 1.16196 -0.00430 0.00000 -0.03611 -0.03605 1.12590 D6 -2.81131 -0.01055 0.00000 -0.03293 -0.03277 -2.84408 D7 -0.05464 -0.00137 0.00000 -0.00650 -0.00663 -0.06128 D8 -1.90293 -0.00104 0.00000 -0.02959 -0.02958 -1.93251 D9 0.40698 -0.00729 0.00000 -0.02641 -0.02630 0.38069 D10 -3.11953 0.00189 0.00000 0.00002 -0.00016 -3.11969 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.83695 0.00909 0.00000 -0.00749 -0.00773 0.82921 D13 -1.64429 0.00850 0.00000 -0.02247 -0.02250 -1.66679 D14 1.64429 -0.00850 0.00000 0.02247 0.02250 1.66679 D15 -0.66035 0.00059 0.00000 0.01498 0.01476 -0.64559 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.83695 -0.00909 0.00000 0.00749 0.00773 -0.82921 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.66035 -0.00059 0.00000 -0.01498 -0.01476 0.64559 D20 -1.16196 0.00430 0.00000 0.03611 0.03605 -1.12590 D21 1.90293 0.00104 0.00000 0.02959 0.02958 1.93251 D22 0.05464 0.00137 0.00000 0.00650 0.00663 0.06128 D23 3.11953 -0.00189 0.00000 -0.00002 0.00016 3.11969 D24 2.81131 0.01055 0.00000 0.03293 0.03277 2.84408 D25 -0.40698 0.00729 0.00000 0.02641 0.02630 -0.38069 D26 -0.06318 -0.00179 0.00000 -0.01343 -0.01331 -0.07649 D27 -2.76308 -0.01193 0.00000 0.00463 0.00473 -2.75835 D28 -3.12813 0.00145 0.00000 -0.00700 -0.00693 -3.13506 D29 0.45515 -0.00869 0.00000 0.01106 0.01110 0.46625 D30 -1.22717 0.00859 0.00000 -0.01360 -0.01359 -1.24075 D31 1.83779 0.00535 0.00000 -0.02003 -0.01997 1.81782 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.86722 -0.00831 0.00000 -0.01634 -0.01629 -0.88351 D34 1.57167 -0.00702 0.00000 -0.03196 -0.03188 1.53979 D35 -1.57167 0.00702 0.00000 0.03196 0.03188 -1.53979 D36 0.70271 -0.00130 0.00000 0.01563 0.01558 0.71829 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.86722 0.00831 0.00000 0.01634 0.01629 0.88351 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.70271 0.00130 0.00000 -0.01563 -0.01558 -0.71829 D41 1.22717 -0.00859 0.00000 0.01360 0.01359 1.24075 D42 -1.83779 -0.00535 0.00000 0.02003 0.01997 -1.81782 Item Value Threshold Converged? Maximum Force 0.027891 0.000450 NO RMS Force 0.009163 0.000300 NO Maximum Displacement 0.149762 0.001800 NO RMS Displacement 0.044885 0.001200 NO Predicted change in Energy=-1.903447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688820 0.186219 0.237571 2 6 0 -1.152666 -0.454594 -0.880149 3 6 0 -0.490320 0.195642 -1.885574 4 6 0 0.490320 -0.195642 1.885574 5 6 0 1.152666 0.454594 0.880149 6 6 0 1.688820 -0.186219 -0.237571 7 1 0 -2.480556 -0.373509 0.732950 8 1 0 -1.199679 -1.538956 -0.915733 9 1 0 1.199679 1.538956 0.915733 10 1 0 1.725094 -1.251607 -0.445128 11 1 0 2.480556 0.373509 -0.732950 12 1 0 -1.725094 1.251607 0.445128 13 1 0 -0.388919 -0.372559 -2.807314 14 1 0 -0.326843 1.261644 -2.004942 15 1 0 0.326843 -1.261644 2.004942 16 1 0 0.388919 0.372559 2.807314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395493 0.000000 3 C 2.438081 1.368353 0.000000 4 C 2.758693 3.227334 3.916162 0.000000 5 C 2.925572 3.039708 3.227334 1.368353 0.000000 6 C 3.431170 2.925572 2.758693 2.438081 1.395493 7 H 1.088826 2.090922 3.337910 3.191596 3.729306 8 H 2.132041 1.085964 2.110121 3.536653 3.568327 9 H 3.260863 3.568327 3.536653 2.110121 1.085964 10 H 3.766727 3.017611 3.012885 2.841109 2.234984 11 H 4.284938 3.729306 3.191596 3.337910 2.090922 12 H 1.086023 2.234984 2.841109 3.012885 3.017611 13 H 3.357573 2.074609 1.087537 4.777819 4.081427 14 H 2.835557 2.211926 1.085051 4.234094 3.341261 15 H 3.046769 3.341261 4.234094 1.085051 2.211926 16 H 3.309879 4.081427 4.777819 1.087537 2.074609 6 7 8 9 10 6 C 0.000000 7 H 4.284938 0.000000 8 H 3.260863 2.391039 0.000000 9 H 2.132041 4.151513 4.311000 0.000000 10 H 1.086023 4.454932 2.976295 3.148848 0.000000 11 H 1.088826 5.226810 4.151513 2.391039 1.815095 12 H 3.766727 1.815095 3.148848 2.976295 4.354587 13 H 3.309879 4.111984 2.365563 4.476450 3.289635 14 H 3.046769 3.848150 3.129149 3.307191 3.599985 15 H 2.835557 3.207528 3.307191 3.129149 2.821001 16 H 3.357573 3.618493 4.476450 2.365563 3.873197 11 12 13 14 15 11 H 0.000000 12 H 4.454932 0.000000 13 H 3.618493 3.873197 0.000000 14 H 3.207528 2.821001 1.821613 0.000000 15 H 3.848150 3.599985 4.945765 4.782620 0.000000 16 H 4.111984 3.289635 5.717016 4.945765 1.821613 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688820 0.186219 0.237571 2 6 0 -1.152666 -0.454594 -0.880149 3 6 0 -0.490320 0.195642 -1.885574 4 6 0 0.490320 -0.195642 1.885574 5 6 0 1.152666 0.454594 0.880149 6 6 0 1.688820 -0.186219 -0.237571 7 1 0 -2.480556 -0.373509 0.732950 8 1 0 -1.199679 -1.538956 -0.915733 9 1 0 1.199679 1.538956 0.915733 10 1 0 1.725094 -1.251607 -0.445128 11 1 0 2.480556 0.373509 -0.732950 12 1 0 -1.725094 1.251607 0.445128 13 1 0 -0.388919 -0.372559 -2.807314 14 1 0 -0.326843 1.261644 -2.004942 15 1 0 0.326843 -1.261644 2.004942 16 1 0 0.388919 0.372559 2.807314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5533877 2.7159023 1.9401501 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 215.5798378768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.542795129 A.U. after 10 cycles Convg = 0.8118D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007471062 -0.024713654 0.012221325 2 6 -0.010619980 0.031593916 0.018942783 3 6 0.021650716 -0.015532005 -0.008921488 4 6 -0.021650716 0.015532005 0.008921488 5 6 0.010619980 -0.031593916 -0.018942783 6 6 0.007471062 0.024713654 -0.012221325 7 1 0.013071594 0.004304634 0.007824384 8 1 -0.008388884 0.009624094 -0.004067146 9 1 0.008388884 -0.009624094 0.004067146 10 1 -0.006626711 0.009427550 0.013457133 11 1 -0.013071594 -0.004304634 -0.007824384 12 1 0.006626711 -0.009427550 -0.013457133 13 1 0.014183915 0.005116036 0.007111269 14 1 -0.008489370 -0.009221182 0.011188455 15 1 0.008489370 0.009221182 -0.011188455 16 1 -0.014183915 -0.005116036 -0.007111269 ------------------------------------------------------------------- Cartesian Forces: Max 0.031593916 RMS 0.013508595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029833892 RMS 0.009000069 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 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00227 0.00505 0.01026 0.01958 0.02064 Eigenvalues --- 0.02065 0.02312 0.02347 0.02357 0.02559 Eigenvalues --- 0.02797 0.03116 0.03387 0.03572 0.06760 Eigenvalues --- 0.06942 0.09835 0.10215 0.10718 0.10793 Eigenvalues --- 0.11508 0.12263 0.13399 0.13712 0.15937 Eigenvalues --- 0.15950 0.17002 0.21796 0.34383 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34488 0.34598 0.34649 0.43363 0.46183 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R16 R6 D20 D5 D30 1 0.64745 0.62331 -0.12666 0.12666 -0.12456 D41 D3 D26 D7 D22 1 0.12456 -0.11018 0.11018 0.10168 -0.10168 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03721 0.03721 -0.01652 0.02064 2 R2 0.00204 0.00204 0.00000 0.00505 3 R3 0.00172 0.00172 0.00000 0.01026 4 R4 -0.03628 -0.03628 0.00000 0.01958 5 R5 0.00033 0.00033 -0.01779 0.00227 6 R6 0.64929 0.64929 -0.00408 0.02065 7 R7 -0.00148 -0.00148 -0.00363 0.02312 8 R8 -0.00087 -0.00087 0.00000 0.02347 9 R9 -0.03628 -0.03628 0.00000 0.02357 10 R10 -0.00087 -0.00087 0.00615 0.02559 11 R11 -0.00148 -0.00148 -0.00713 0.02797 12 R12 0.03721 0.03721 0.00000 0.03116 13 R13 0.00033 0.00033 0.00301 0.03387 14 R14 0.00172 0.00172 0.00000 0.03572 15 R15 0.00204 0.00204 0.00000 0.06760 16 R16 -0.63951 -0.63951 -0.01006 0.06942 17 A1 -0.00972 -0.00972 -0.00229 0.09835 18 A2 -0.00726 -0.00726 0.00000 0.10215 19 A3 -0.01055 -0.01055 0.00000 0.10718 20 A4 -0.00773 -0.00773 -0.00284 0.10793 21 A5 0.00238 0.00238 0.00000 0.11508 22 A6 0.00561 0.00561 -0.00404 0.12263 23 A7 -0.07625 -0.07625 -0.01484 0.13399 24 A8 0.00800 0.00800 0.00000 0.13712 25 A9 0.00016 0.00016 0.00000 0.15937 26 A10 0.01521 0.01521 -0.00036 0.15950 27 A11 0.00079 0.00079 0.00000 0.17002 28 A12 0.01010 0.01010 0.02280 0.21796 29 A13 -0.07625 -0.07625 -0.00982 0.34383 30 A14 0.00079 0.00079 -0.00042 0.34435 31 A15 0.01521 0.01521 0.00000 0.34436 32 A16 0.00016 0.00016 0.00000 0.34436 33 A17 0.00800 0.00800 0.00017 0.34441 34 A18 0.01010 0.01010 0.00000 0.34441 35 A19 -0.00773 -0.00773 0.00000 0.34441 36 A20 0.00561 0.00561 -0.00748 0.34488 37 A21 0.00238 0.00238 0.00000 0.34598 38 A22 -0.00726 -0.00726 -0.00987 0.34649 39 A23 -0.00972 -0.00972 0.00574 0.43363 40 A24 -0.01055 -0.01055 0.01075 0.46183 41 A25 0.08960 0.08960 0.00000 0.49072 42 A26 -0.02338 -0.02338 0.00000 0.49072 43 A27 0.00101 0.00101 0.000001000.00000 44 A28 0.08960 0.08960 0.000001000.00000 45 A29 0.00101 0.00101 0.000001000.00000 46 A30 -0.02338 -0.02338 0.000001000.00000 47 D1 -0.06699 -0.06699 0.000001000.00000 48 D2 -0.06310 -0.06310 0.000001000.00000 49 D3 0.00814 0.00814 0.000001000.00000 50 D4 0.01203 0.01203 0.000001000.00000 51 D5 -0.07709 -0.07709 0.000001000.00000 52 D6 -0.05333 -0.05333 0.000001000.00000 53 D7 0.01201 0.01201 0.000001000.00000 54 D8 -0.08084 -0.08084 0.000001000.00000 55 D9 -0.05709 -0.05709 0.000001000.00000 56 D10 0.00826 0.00826 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03925 -0.03925 0.000001000.00000 59 D13 -0.09056 -0.09056 0.000001000.00000 60 D14 0.09056 0.09056 0.000001000.00000 61 D15 0.05131 0.05131 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03925 0.03925 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.05131 -0.05131 0.000001000.00000 66 D20 0.07709 0.07709 0.000001000.00000 67 D21 0.08084 0.08084 0.000001000.00000 68 D22 -0.01201 -0.01201 0.000001000.00000 69 D23 -0.00826 -0.00826 0.000001000.00000 70 D24 0.05333 0.05333 0.000001000.00000 71 D25 0.05709 0.05709 0.000001000.00000 72 D26 -0.00814 -0.00814 0.000001000.00000 73 D27 0.06699 0.06699 0.000001000.00000 74 D28 -0.01203 -0.01203 0.000001000.00000 75 D29 0.06310 0.06310 0.000001000.00000 76 D30 -0.08699 -0.08699 0.000001000.00000 77 D31 -0.08310 -0.08310 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.03717 -0.03717 0.000001000.00000 80 D34 -0.09098 -0.09098 0.000001000.00000 81 D35 0.09098 0.09098 0.000001000.00000 82 D36 0.05381 0.05381 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.03717 0.03717 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.05381 -0.05381 0.000001000.00000 87 D41 0.08699 0.08699 0.000001000.00000 88 D42 0.08310 0.08310 0.000001000.00000 RFO step: Lambda0=2.979522609D-02 Lambda=-2.17538958D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.165 Iteration 1 RMS(Cart)= 0.03661865 RMS(Int)= 0.00702275 Iteration 2 RMS(Cart)= 0.01060061 RMS(Int)= 0.00014006 Iteration 3 RMS(Cart)= 0.00001852 RMS(Int)= 0.00013940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013940 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63710 -0.00527 0.00000 0.00862 0.00860 2.64569 R2 2.05758 -0.00816 0.00000 -0.00223 -0.00223 2.05536 R3 2.05229 -0.01204 0.00000 -0.00159 -0.00159 2.05070 R4 2.58581 0.01651 0.00000 -0.00943 -0.00931 2.57650 R5 2.05217 -0.00911 0.00000 -0.00098 -0.00098 2.05119 R6 7.40047 -0.02983 0.00000 0.11837 0.11841 7.51888 R7 2.05515 -0.00738 0.00000 -0.00313 -0.00313 2.05202 R8 2.05045 -0.01157 0.00000 -0.00231 -0.00231 2.04814 R9 2.58581 0.01651 0.00000 -0.00943 -0.00931 2.57650 R10 2.05045 -0.01157 0.00000 -0.00231 -0.00231 2.04814 R11 2.05515 -0.00738 0.00000 -0.00313 -0.00313 2.05202 R12 2.63710 -0.00527 0.00000 0.00862 0.00860 2.64569 R13 2.05217 -0.00911 0.00000 -0.00098 -0.00098 2.05119 R14 2.05229 -0.01204 0.00000 -0.00159 -0.00159 2.05070 R15 2.05758 -0.00816 0.00000 -0.00223 -0.00223 2.05536 R16 6.48397 -0.01534 0.00000 -0.26871 -0.26883 6.21514 A1 1.99075 0.01105 0.00000 0.00320 0.00343 1.99418 A2 2.23494 -0.01199 0.00000 -0.01111 -0.01132 2.22361 A3 1.97475 0.00394 0.00000 0.00110 0.00096 1.97572 A4 2.16069 0.02160 0.00000 0.00204 0.00212 2.16282 A5 2.05798 -0.01119 0.00000 -0.00240 -0.00246 2.05551 A6 2.06164 -0.01060 0.00000 -0.00022 -0.00028 2.06137 A7 0.88430 -0.00776 0.00000 -0.02573 -0.02536 0.85893 A8 2.00381 0.00978 0.00000 0.00813 0.00799 2.01181 A9 2.24032 -0.01185 0.00000 -0.00843 -0.00866 2.23167 A10 2.40478 -0.00082 0.00000 0.00352 0.00340 2.40818 A11 1.73794 -0.00368 0.00000 -0.00467 -0.00479 1.73315 A12 1.98888 0.00402 0.00000 0.00735 0.00740 1.99627 A13 0.88430 -0.00776 0.00000 -0.02573 -0.02536 0.85893 A14 1.73794 -0.00368 0.00000 -0.00467 -0.00479 1.73315 A15 2.40478 -0.00082 0.00000 0.00352 0.00340 2.40818 A16 2.24032 -0.01185 0.00000 -0.00843 -0.00866 2.23167 A17 2.00381 0.00978 0.00000 0.00813 0.00799 2.01181 A18 1.98888 0.00402 0.00000 0.00735 0.00740 1.99627 A19 2.16069 0.02160 0.00000 0.00204 0.00212 2.16282 A20 2.06164 -0.01060 0.00000 -0.00022 -0.00028 2.06137 A21 2.05798 -0.01119 0.00000 -0.00240 -0.00246 2.05551 A22 2.23494 -0.01199 0.00000 -0.01111 -0.01132 2.22361 A23 1.99075 0.01105 0.00000 0.00320 0.00343 1.99418 A24 1.97475 0.00394 0.00000 0.00110 0.00096 1.97572 A25 1.00158 -0.00910 0.00000 0.02309 0.02312 1.02471 A26 2.37894 0.00316 0.00000 -0.00685 -0.00715 2.37179 A27 1.73739 -0.00627 0.00000 -0.00411 -0.00383 1.73357 A28 1.00158 -0.00910 0.00000 0.02309 0.02312 1.02471 A29 1.73739 -0.00627 0.00000 -0.00411 -0.00383 1.73357 A30 2.37894 0.00316 0.00000 -0.00685 -0.00715 2.37179 D1 2.75835 0.01189 0.00000 0.00022 0.00014 2.75850 D2 -0.46625 0.00869 0.00000 -0.00833 -0.00837 -0.47463 D3 0.07649 0.00208 0.00000 0.01725 0.01710 0.09358 D4 3.13506 -0.00112 0.00000 0.00870 0.00858 -3.13954 D5 1.12590 -0.00273 0.00000 -0.03913 -0.03911 1.08679 D6 -2.84408 -0.00955 0.00000 -0.03695 -0.03682 -2.88090 D7 -0.06128 -0.00135 0.00000 -0.01062 -0.01079 -0.07207 D8 -1.93251 0.00050 0.00000 -0.03047 -0.03047 -1.96298 D9 0.38069 -0.00633 0.00000 -0.02829 -0.02818 0.35251 D10 -3.11969 0.00187 0.00000 -0.00196 -0.00215 -3.12185 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.82921 0.00896 0.00000 -0.00614 -0.00641 0.82281 D13 -1.66679 0.00872 0.00000 -0.01953 -0.01956 -1.68635 D14 1.66679 -0.00872 0.00000 0.01953 0.01956 1.68635 D15 -0.64559 0.00024 0.00000 0.01339 0.01316 -0.63243 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.82921 -0.00896 0.00000 0.00614 0.00641 -0.82281 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.64559 -0.00024 0.00000 -0.01339 -0.01316 0.63243 D20 -1.12590 0.00273 0.00000 0.03913 0.03911 -1.08679 D21 1.93251 -0.00050 0.00000 0.03047 0.03047 1.96298 D22 0.06128 0.00135 0.00000 0.01062 0.01079 0.07207 D23 3.11969 -0.00187 0.00000 0.00196 0.00215 3.12185 D24 2.84408 0.00955 0.00000 0.03695 0.03682 2.88090 D25 -0.38069 0.00633 0.00000 0.02829 0.02818 -0.35251 D26 -0.07649 -0.00208 0.00000 -0.01725 -0.01710 -0.09358 D27 -2.75835 -0.01189 0.00000 -0.00022 -0.00014 -2.75850 D28 -3.13506 0.00112 0.00000 -0.00870 -0.00858 3.13954 D29 0.46625 -0.00869 0.00000 0.00833 0.00837 0.47463 D30 -1.24075 0.01022 0.00000 -0.00853 -0.00850 -1.24925 D31 1.81782 0.00702 0.00000 -0.01708 -0.01701 1.80081 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.88351 -0.00758 0.00000 -0.01789 -0.01788 -0.90139 D34 1.53979 -0.00609 0.00000 -0.03290 -0.03280 1.50699 D35 -1.53979 0.00609 0.00000 0.03290 0.03280 -1.50699 D36 0.71829 -0.00150 0.00000 0.01501 0.01492 0.73321 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.88351 0.00758 0.00000 0.01789 0.01788 0.90139 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.71829 0.00150 0.00000 -0.01501 -0.01492 -0.73321 D41 1.24075 -0.01022 0.00000 0.00853 0.00850 1.24925 D42 -1.81782 -0.00702 0.00000 0.01708 0.01701 -1.80081 Item Value Threshold Converged? Maximum Force 0.029834 0.000450 NO RMS Force 0.009000 0.000300 NO Maximum Displacement 0.159432 0.001800 NO RMS Displacement 0.045487 0.001200 NO Predicted change in Energy=-1.056449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616499 0.181588 0.241223 2 6 0 -1.118947 -0.455092 -0.902103 3 6 0 -0.485004 0.194373 -1.919568 4 6 0 0.485004 -0.194373 1.919568 5 6 0 1.118947 0.455092 0.902103 6 6 0 1.616499 -0.181588 -0.241223 7 1 0 -2.396189 -0.373296 0.758102 8 1 0 -1.169469 -1.538698 -0.940000 9 1 0 1.169469 1.538698 0.940000 10 1 0 1.645675 -1.247625 -0.442060 11 1 0 2.396189 0.373296 -0.758102 12 1 0 -1.645675 1.247625 0.442060 13 1 0 -0.381982 -0.373816 -2.839180 14 1 0 -0.328408 1.260846 -2.032711 15 1 0 0.328408 -1.260846 2.032711 16 1 0 0.381982 0.373816 2.839180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400041 0.000000 3 C 2.439152 1.363424 0.000000 4 C 2.715604 3.256143 3.978820 0.000000 5 C 2.827407 3.015256 3.256143 1.363424 0.000000 6 C 3.288909 2.827407 2.715604 2.439152 1.400041 7 H 1.087647 2.096263 3.338382 3.111638 3.614297 8 H 2.134130 1.085445 2.105133 3.566739 3.550408 9 H 3.176736 3.550408 3.566739 2.105133 1.085445 10 H 3.626473 2.912539 2.966848 2.834393 2.232367 11 H 4.139694 3.614297 3.111638 3.338382 2.096263 12 H 1.085182 2.232367 2.834393 2.966848 2.912539 13 H 3.364727 2.074124 1.085881 4.840408 4.115468 14 H 2.827500 2.201743 1.083830 4.289501 3.370046 15 H 3.012093 3.370046 4.289501 1.083830 2.201743 16 H 3.283329 4.115468 4.840408 1.085881 2.074124 6 7 8 9 10 6 C 0.000000 7 H 4.139694 0.000000 8 H 3.176736 2.397197 0.000000 9 H 2.134130 4.050028 4.298302 0.000000 10 H 1.085182 4.305984 2.873622 3.146499 0.000000 11 H 1.087647 5.081649 4.050028 2.397197 1.813985 12 H 3.626473 1.813985 3.146499 2.873622 4.223852 13 H 3.283329 4.122798 2.363043 4.510755 3.259006 14 H 3.012093 3.838591 3.120713 3.340337 3.566455 15 H 2.827500 3.136208 3.340337 3.120713 2.803544 16 H 3.364727 3.550675 4.510755 2.363043 3.872018 11 12 13 14 15 11 H 0.000000 12 H 4.305984 0.000000 13 H 3.550675 3.872018 0.000000 14 H 3.136208 2.803544 1.823563 0.000000 15 H 3.838591 3.566455 5.002679 4.828871 0.000000 16 H 4.122798 3.259006 5.778093 5.002679 1.823563 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616499 0.181588 0.241223 2 6 0 -1.118947 -0.455092 -0.902103 3 6 0 -0.485004 0.194373 -1.919568 4 6 0 0.485004 -0.194373 1.919568 5 6 0 1.118947 0.455092 0.902103 6 6 0 1.616499 -0.181588 -0.241223 7 1 0 -2.396189 -0.373296 0.758102 8 1 0 -1.169469 -1.538698 -0.940000 9 1 0 1.169469 1.538698 0.940000 10 1 0 1.645675 -1.247625 -0.442060 11 1 0 2.396189 0.373296 -0.758102 12 1 0 -1.645675 1.247625 0.442060 13 1 0 -0.381982 -0.373816 -2.839180 14 1 0 -0.328408 1.260846 -2.032711 15 1 0 0.328408 -1.260846 2.032711 16 1 0 0.381982 0.373816 2.839180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113712 2.7279476 1.9731924 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 216.8133003008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.543646638 A.U. after 11 cycles Convg = 0.1731D-08 -V/T = 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010797081 -0.025315737 0.009599891 2 6 -0.015349295 0.028813621 0.025974657 3 6 0.023492154 -0.012791965 -0.006984730 4 6 -0.023492154 0.012791965 0.006984730 5 6 0.015349295 -0.028813621 -0.025974657 6 6 0.010797081 0.025315737 -0.009599891 7 1 0.011912877 0.004026921 0.006521312 8 1 -0.008214510 0.009103991 -0.003532785 9 1 0.008214510 -0.009103991 0.003532785 10 1 -0.005819323 0.008929037 0.012811763 11 1 -0.011912877 -0.004026921 -0.006521312 12 1 0.005819323 -0.008929037 -0.012811763 13 1 0.013564358 0.005039917 0.006031069 14 1 -0.007765795 -0.008595274 0.010182357 15 1 0.007765795 0.008595274 -0.010182357 16 1 -0.013564358 -0.005039917 -0.006031069 ------------------------------------------------------------------- Cartesian Forces: Max 0.028813621 RMS 0.013661534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031373238 RMS 0.008815487 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00137 0.00509 0.01019 0.01895 0.01992 Eigenvalues --- 0.02209 0.02356 0.02394 0.02445 0.02717 Eigenvalues --- 0.02746 0.03011 0.03461 0.03658 0.06744 Eigenvalues --- 0.07002 0.09723 0.10289 0.10705 0.10958 Eigenvalues --- 0.11493 0.12223 0.13497 0.13807 0.15925 Eigenvalues --- 0.15942 0.17066 0.21729 0.34385 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34488 0.34598 0.34649 0.43155 0.46507 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R16 D41 D30 D27 1 0.85363 0.27750 0.14677 -0.14677 0.12080 D1 D7 D22 D34 D35 1 -0.12080 0.09751 -0.09751 -0.09630 0.09630 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03680 0.01461 -0.03843 0.00137 2 R2 0.00228 0.00689 0.00000 0.00509 3 R3 0.00198 -0.00345 0.00000 0.01019 4 R4 -0.03543 0.01030 0.00000 0.01895 5 R5 0.00051 -0.00603 -0.00878 0.01992 6 R6 0.65359 0.85363 -0.00210 0.02209 7 R7 -0.00125 0.00684 0.00000 0.02356 8 R8 -0.00061 -0.00346 0.01096 0.02394 9 R9 -0.03543 0.01030 0.00000 0.02445 10 R10 -0.00061 -0.00346 0.01247 0.02717 11 R11 -0.00125 0.00684 -0.00844 0.02746 12 R12 0.03680 0.01461 0.00000 0.03011 13 R13 0.00051 -0.00603 0.00814 0.03461 14 R14 0.00198 -0.00345 0.00000 0.03658 15 R15 0.00228 0.00689 0.00000 0.06744 16 R16 -0.63341 0.27750 -0.01630 0.07002 17 A1 -0.00999 0.01395 -0.00270 0.09723 18 A2 -0.00840 0.00257 0.00000 0.10289 19 A3 -0.01120 -0.02672 0.00000 0.10705 20 A4 -0.01069 0.02198 -0.00547 0.10958 21 A5 0.00415 -0.00833 0.00000 0.11493 22 A6 0.00696 -0.00818 -0.01028 0.12223 23 A7 -0.07295 -0.02518 -0.02817 0.13497 24 A8 0.00689 0.01019 0.00000 0.13807 25 A9 -0.00086 0.01211 0.00000 0.15925 26 A10 0.01454 -0.00739 -0.00099 0.15942 27 A11 0.00021 0.01429 0.00000 0.17066 28 A12 0.01021 -0.01250 0.04192 0.21729 29 A13 -0.07295 -0.02518 -0.01784 0.34385 30 A14 0.00021 0.01429 -0.00102 0.34436 31 A15 0.01454 -0.00739 0.00000 0.34436 32 A16 -0.00086 0.01211 0.00000 0.34436 33 A17 0.00689 0.01019 0.00044 0.34441 34 A18 0.01021 -0.01250 0.00000 0.34441 35 A19 -0.01069 0.02198 0.00000 0.34441 36 A20 0.00696 -0.00818 -0.01402 0.34488 37 A21 0.00415 -0.00833 0.00000 0.34598 38 A22 -0.00840 0.00257 -0.01851 0.34649 39 A23 -0.00999 0.01395 0.00919 0.43155 40 A24 -0.01120 -0.02672 0.03105 0.46507 41 A25 0.09256 0.06365 0.00000 0.49072 42 A26 -0.02620 -0.02128 0.00000 0.49072 43 A27 0.00284 0.00084 0.000001000.00000 44 A28 0.09256 0.06365 0.000001000.00000 45 A29 0.00284 0.00084 0.000001000.00000 46 A30 -0.02620 -0.02128 0.000001000.00000 47 D1 -0.07093 -0.12080 0.000001000.00000 48 D2 -0.06499 -0.04970 0.000001000.00000 49 D3 0.00609 -0.08865 0.000001000.00000 50 D4 0.01203 -0.01756 0.000001000.00000 51 D5 -0.07509 0.07688 0.000001000.00000 52 D6 -0.04966 0.06339 0.000001000.00000 53 D7 0.01282 0.09751 0.000001000.00000 54 D8 -0.08090 0.00556 0.000001000.00000 55 D9 -0.05548 -0.00793 0.000001000.00000 56 D10 0.00701 0.02619 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04064 -0.01734 0.000001000.00000 59 D13 -0.09093 -0.00498 0.000001000.00000 60 D14 0.09093 0.00498 0.000001000.00000 61 D15 0.05029 -0.01236 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.04064 0.01734 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.05029 0.01236 0.000001000.00000 66 D20 0.07509 -0.07688 0.000001000.00000 67 D21 0.08090 -0.00556 0.000001000.00000 68 D22 -0.01282 -0.09751 0.000001000.00000 69 D23 -0.00701 -0.02619 0.000001000.00000 70 D24 0.04966 -0.06339 0.000001000.00000 71 D25 0.05548 0.00793 0.000001000.00000 72 D26 -0.00609 0.08865 0.000001000.00000 73 D27 0.07093 0.12080 0.000001000.00000 74 D28 -0.01203 0.01756 0.000001000.00000 75 D29 0.06499 0.04970 0.000001000.00000 76 D30 -0.09059 -0.14677 0.000001000.00000 77 D31 -0.08466 -0.07568 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.03706 -0.01473 0.000001000.00000 80 D34 -0.09099 -0.09630 0.000001000.00000 81 D35 0.09099 0.09630 0.000001000.00000 82 D36 0.05393 0.08158 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.03706 0.01473 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.05393 -0.08158 0.000001000.00000 87 D41 0.09059 0.14677 0.000001000.00000 88 D42 0.08466 0.07568 0.000001000.00000 RFO step: Lambda0=3.912448667D-02 Lambda=-2.90531011D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.03570994 RMS(Int)= 0.00592700 Iteration 2 RMS(Cart)= 0.00925209 RMS(Int)= 0.00018141 Iteration 3 RMS(Cart)= 0.00001500 RMS(Int)= 0.00018115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018115 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64569 -0.00985 0.00000 -0.00193 -0.00200 2.64369 R2 2.05536 -0.00750 0.00000 -0.00428 -0.00428 2.05107 R3 2.05070 -0.01130 0.00000 -0.00975 -0.00975 2.04095 R4 2.57650 0.02032 0.00000 0.01562 0.01552 2.59202 R5 2.05119 -0.00858 0.00000 -0.00819 -0.00819 2.04300 R6 7.51888 -0.03137 0.00000 0.25856 0.25866 7.77754 R7 2.05202 -0.00646 0.00000 -0.00347 -0.00347 2.04855 R8 2.04814 -0.01064 0.00000 -0.00924 -0.00924 2.03890 R9 2.57650 0.02032 0.00000 0.01562 0.01552 2.59202 R10 2.04814 -0.01064 0.00000 -0.00924 -0.00924 2.03890 R11 2.05202 -0.00646 0.00000 -0.00347 -0.00347 2.04855 R12 2.64569 -0.00985 0.00000 -0.00193 -0.00200 2.64369 R13 2.05119 -0.00858 0.00000 -0.00819 -0.00819 2.04300 R14 2.05070 -0.01130 0.00000 -0.00975 -0.00975 2.04095 R15 2.05536 -0.00750 0.00000 -0.00428 -0.00428 2.05107 R16 6.21514 -0.00829 0.00000 0.11247 0.11249 6.32763 A1 1.99418 0.01057 0.00000 0.03099 0.03150 2.02568 A2 2.22361 -0.01120 0.00000 -0.02366 -0.02376 2.19985 A3 1.97572 0.00354 0.00000 -0.00322 -0.00357 1.97215 A4 2.16282 0.01923 0.00000 0.03148 0.03132 2.19414 A5 2.05551 -0.00997 0.00000 -0.01581 -0.01584 2.03968 A6 2.06137 -0.00945 0.00000 -0.01401 -0.01404 2.04733 A7 0.85893 -0.00666 0.00000 -0.01068 -0.01065 0.84829 A8 2.01181 0.00876 0.00000 0.02352 0.02357 2.03538 A9 2.23167 -0.01094 0.00000 -0.01814 -0.01821 2.21346 A10 2.40818 -0.00127 0.00000 -0.01107 -0.01103 2.39715 A11 1.73315 -0.00316 0.00000 -0.00580 -0.00594 1.72721 A12 1.99627 0.00373 0.00000 0.00248 0.00221 1.99849 A13 0.85893 -0.00666 0.00000 -0.01068 -0.01065 0.84829 A14 1.73315 -0.00316 0.00000 -0.00580 -0.00594 1.72721 A15 2.40818 -0.00127 0.00000 -0.01107 -0.01103 2.39715 A16 2.23167 -0.01094 0.00000 -0.01814 -0.01821 2.21346 A17 2.01181 0.00876 0.00000 0.02352 0.02357 2.03538 A18 1.99627 0.00373 0.00000 0.00248 0.00221 1.99849 A19 2.16282 0.01923 0.00000 0.03148 0.03132 2.19414 A20 2.06137 -0.00945 0.00000 -0.01401 -0.01404 2.04733 A21 2.05551 -0.00997 0.00000 -0.01581 -0.01584 2.03968 A22 2.22361 -0.01120 0.00000 -0.02366 -0.02376 2.19985 A23 1.99418 0.01057 0.00000 0.03099 0.03150 2.02568 A24 1.97572 0.00354 0.00000 -0.00322 -0.00357 1.97215 A25 1.02471 -0.00877 0.00000 0.01374 0.01388 1.03858 A26 2.37179 0.00450 0.00000 -0.01033 -0.01098 2.36081 A27 1.73357 -0.00679 0.00000 -0.01290 -0.01293 1.72063 A28 1.02471 -0.00877 0.00000 0.01374 0.01388 1.03858 A29 1.73357 -0.00679 0.00000 -0.01290 -0.01293 1.72063 A30 2.37179 0.00450 0.00000 -0.01033 -0.01098 2.36081 D1 2.75850 0.01145 0.00000 -0.01097 -0.01107 2.74743 D2 -0.47463 0.00836 0.00000 0.00993 0.00979 -0.46484 D3 0.09358 0.00240 0.00000 -0.02246 -0.02254 0.07105 D4 -3.13954 -0.00069 0.00000 -0.00156 -0.00168 -3.14122 D5 1.08679 -0.00121 0.00000 0.02453 0.02462 1.11141 D6 -2.88090 -0.00835 0.00000 -0.00591 -0.00606 -2.88697 D7 -0.07207 -0.00137 0.00000 0.02482 0.02483 -0.04724 D8 -1.96298 0.00190 0.00000 0.00364 0.00375 -1.95923 D9 0.35251 -0.00523 0.00000 -0.02680 -0.02693 0.32558 D10 -3.12185 0.00174 0.00000 0.00393 0.00397 -3.11788 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.82281 0.00869 0.00000 0.01404 0.01404 0.83685 D13 -1.68635 0.00890 0.00000 0.04028 0.04015 -1.64621 D14 1.68635 -0.00890 0.00000 -0.04028 -0.04015 1.64621 D15 -0.63243 -0.00021 0.00000 -0.02624 -0.02611 -0.65854 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.82281 -0.00869 0.00000 -0.01404 -0.01404 -0.83685 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.63243 0.00021 0.00000 0.02624 0.02611 0.65854 D20 -1.08679 0.00121 0.00000 -0.02453 -0.02462 -1.11141 D21 1.96298 -0.00190 0.00000 -0.00364 -0.00375 1.95923 D22 0.07207 0.00137 0.00000 -0.02482 -0.02483 0.04724 D23 3.12185 -0.00174 0.00000 -0.00393 -0.00397 3.11788 D24 2.88090 0.00835 0.00000 0.00591 0.00606 2.88697 D25 -0.35251 0.00523 0.00000 0.02680 0.02693 -0.32558 D26 -0.09358 -0.00240 0.00000 0.02246 0.02254 -0.07105 D27 -2.75850 -0.01145 0.00000 0.01097 0.01107 -2.74743 D28 3.13954 0.00069 0.00000 0.00156 0.00168 3.14122 D29 0.47463 -0.00836 0.00000 -0.00993 -0.00979 0.46484 D30 -1.24925 0.01169 0.00000 -0.03490 -0.03456 -1.28381 D31 1.80081 0.00860 0.00000 -0.01400 -0.01370 1.78711 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.90139 -0.00669 0.00000 -0.02384 -0.02383 -0.92522 D34 1.50699 -0.00507 0.00000 -0.06687 -0.06663 1.44036 D35 -1.50699 0.00507 0.00000 0.06687 0.06663 -1.44036 D36 0.73321 -0.00163 0.00000 0.04303 0.04280 0.77602 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.90139 0.00669 0.00000 0.02384 0.02383 0.92522 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.73321 0.00163 0.00000 -0.04303 -0.04280 -0.77602 D41 1.24925 -0.01169 0.00000 0.03490 0.03456 1.28381 D42 -1.80081 -0.00860 0.00000 0.01400 0.01370 -1.78711 Item Value Threshold Converged? Maximum Force 0.031373 0.000450 NO RMS Force 0.008815 0.000300 NO Maximum Displacement 0.113240 0.001800 NO RMS Displacement 0.043839 0.001200 NO Predicted change in Energy= 4.039801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650915 0.177109 0.214751 2 6 0 -1.146775 -0.440079 -0.935061 3 6 0 -0.526752 0.197196 -1.979492 4 6 0 0.526752 -0.197196 1.979492 5 6 0 1.146775 0.440079 0.935061 6 6 0 1.650915 -0.177109 -0.214751 7 1 0 -2.421737 -0.368417 0.749808 8 1 0 -1.196858 -1.519392 -0.972084 9 1 0 1.196858 1.519392 0.972084 10 1 0 1.675440 -1.239630 -0.406839 11 1 0 2.421737 0.368417 -0.749808 12 1 0 -1.675440 1.239630 0.406839 13 1 0 -0.411550 -0.370852 -2.895573 14 1 0 -0.373032 1.259469 -2.089297 15 1 0 0.373032 -1.259469 2.089297 16 1 0 0.411550 0.370852 2.895573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398980 0.000000 3 C 2.465532 1.371636 0.000000 4 C 2.827835 3.369615 4.115699 0.000000 5 C 2.900873 3.087459 3.369615 1.371636 0.000000 6 C 3.348436 2.900873 2.827835 2.465532 1.398980 7 H 1.085381 2.114107 3.370455 3.199223 3.663640 8 H 2.119637 1.081109 2.100140 3.664810 3.601297 9 H 3.238068 3.601297 3.664810 2.100140 1.081109 10 H 3.668537 2.980469 3.063880 2.846178 2.213956 11 H 4.189686 3.663640 3.199223 3.370455 2.114107 12 H 1.080023 2.213956 2.846178 3.063880 2.980469 13 H 3.392698 2.094983 1.084045 4.967577 4.214231 14 H 2.848355 2.195313 1.078939 4.414355 3.482521 15 H 3.110312 3.482521 4.414355 1.078939 2.195313 16 H 3.387935 4.214231 4.967577 1.084045 2.094983 6 7 8 9 10 6 C 0.000000 7 H 4.189686 0.000000 8 H 3.238068 2.406239 0.000000 9 H 2.119637 4.087476 4.329419 0.000000 10 H 1.080023 4.345539 2.940726 3.121325 0.000000 11 H 1.085381 5.123575 4.087476 2.406239 1.805658 12 H 3.668537 1.805658 3.121325 2.940726 4.247023 13 H 3.387935 4.162891 2.373955 4.595516 3.362157 14 H 3.110312 3.861052 3.106271 3.450242 3.643130 15 H 2.848355 3.224739 3.450242 3.106271 2.815556 16 H 3.392698 3.630198 4.595516 2.373955 3.885485 11 12 13 14 15 11 H 0.000000 12 H 4.345539 0.000000 13 H 3.630198 3.885485 0.000000 14 H 3.224739 2.815556 1.819206 0.000000 15 H 3.861052 3.643130 5.123879 4.935819 0.000000 16 H 4.162891 3.362157 5.896184 5.123879 1.819206 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650915 0.177109 0.214751 2 6 0 -1.146775 -0.440079 -0.935061 3 6 0 -0.526752 0.197196 -1.979492 4 6 0 0.526752 -0.197196 1.979492 5 6 0 1.146775 0.440079 0.935061 6 6 0 1.650915 -0.177109 -0.214751 7 1 0 -2.421737 -0.368417 0.749808 8 1 0 -1.196858 -1.519392 -0.972084 9 1 0 1.196858 1.519392 0.972084 10 1 0 1.675440 -1.239630 -0.406839 11 1 0 2.421737 0.368417 -0.749808 12 1 0 -1.675440 1.239630 0.406839 13 1 0 -0.411550 -0.370852 -2.895573 14 1 0 -0.373032 1.259469 -2.089297 15 1 0 0.373032 -1.259469 2.089297 16 1 0 0.411550 0.370852 2.895573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6819907 2.5595254 1.8722961 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 214.1236482734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.539444337 A.U. after 10 cycles Convg = 0.8507D-08 -V/T = 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007244158 -0.018872191 0.004922002 2 6 -0.011443335 0.024171126 0.019882228 3 6 0.018482783 -0.012810174 0.004507837 4 6 -0.018482783 0.012810174 -0.004507837 5 6 0.011443335 -0.024171126 -0.019882228 6 6 0.007244158 0.018872191 -0.004922002 7 1 0.011961304 0.001287589 0.004405372 8 1 -0.007793863 0.005228433 -0.003916934 9 1 0.007793863 -0.005228433 0.003916934 10 1 -0.005604624 0.004958521 0.010206000 11 1 -0.011961304 -0.001287589 -0.004405372 12 1 0.005604624 -0.004958521 -0.010206000 13 1 0.011356600 0.003275229 0.006783709 14 1 -0.006341869 -0.004858366 0.008784700 15 1 0.006341869 0.004858366 -0.008784700 16 1 -0.011356600 -0.003275229 -0.006783709 ------------------------------------------------------------------- Cartesian Forces: Max 0.024171126 RMS 0.010847098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033402199 RMS 0.007032013 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 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00259 0.00497 0.01048 0.01952 0.02042 Eigenvalues --- 0.02133 0.02354 0.02418 0.02597 0.02689 Eigenvalues --- 0.02925 0.03035 0.03662 0.03735 0.06569 Eigenvalues --- 0.06700 0.09324 0.10051 0.10456 0.10874 Eigenvalues --- 0.11484 0.12186 0.13474 0.13825 0.15959 Eigenvalues --- 0.15976 0.17153 0.22144 0.34338 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34524 0.34598 0.34779 0.43579 0.46723 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 D41 D30 D26 D3 1 0.81468 0.18304 -0.18304 0.16226 -0.16226 R16 D22 D7 D34 D35 1 0.15979 -0.14239 0.14239 -0.11634 0.11634 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03703 -0.00725 -0.03618 -0.00259 2 R2 0.00255 -0.00550 0.00000 0.00497 3 R3 0.00252 0.00677 0.00000 0.01048 4 R4 -0.03658 -0.01023 0.00000 0.01952 5 R5 0.00095 0.00520 -0.00933 0.02042 6 R6 0.64625 0.81468 -0.00727 0.02133 7 R7 -0.00104 -0.00576 0.00000 0.02354 8 R8 -0.00010 0.00486 0.00866 0.02418 9 R9 -0.03658 -0.01023 0.00000 0.02597 10 R10 -0.00010 0.00486 0.01380 0.02689 11 R11 -0.00104 -0.00576 -0.00363 0.02925 12 R12 0.03703 -0.00725 0.00000 0.03035 13 R13 0.00095 0.00520 0.00379 0.03662 14 R14 0.00252 0.00677 0.00000 0.03735 15 R15 0.00255 -0.00550 0.00000 0.06569 16 R16 -0.64043 0.15979 -0.02070 0.06700 17 A1 -0.01001 0.02326 -0.00692 0.09324 18 A2 -0.00800 -0.00388 0.00000 0.10051 19 A3 -0.01179 -0.00107 0.00000 0.10456 20 A4 -0.01392 -0.00681 -0.00873 0.10874 21 A5 0.00506 0.01251 0.00000 0.11484 22 A6 0.00914 0.00093 -0.00781 0.12186 23 A7 -0.07375 -0.04364 -0.02091 0.13474 24 A8 0.00428 0.00419 0.00000 0.13825 25 A9 -0.00036 -0.00112 0.00000 0.15959 26 A10 0.01594 -0.03262 -0.00060 0.15976 27 A11 0.00076 0.00217 0.00000 0.17153 28 A12 0.01053 0.01793 0.02592 0.22144 29 A13 -0.07375 -0.04364 -0.01601 0.34338 30 A14 0.00076 0.00217 -0.00056 0.34436 31 A15 0.01594 -0.03262 0.00000 0.34436 32 A16 -0.00036 -0.00112 0.00000 0.34436 33 A17 0.00428 0.00419 0.00007 0.34441 34 A18 0.01053 0.01793 0.00000 0.34441 35 A19 -0.01392 -0.00681 0.00000 0.34441 36 A20 0.00914 0.00093 0.00329 0.34524 37 A21 0.00506 0.01251 0.00000 0.34598 38 A22 -0.00800 -0.00388 -0.01181 0.34779 39 A23 -0.01001 0.02326 0.00105 0.43579 40 A24 -0.01179 -0.00107 0.02186 0.46723 41 A25 0.09565 0.05794 0.00000 0.49072 42 A26 -0.02852 -0.05869 0.00000 0.49072 43 A27 0.00350 -0.02260 0.000001000.00000 44 A28 0.09565 0.05794 0.000001000.00000 45 A29 0.00350 -0.02260 0.000001000.00000 46 A30 -0.02852 -0.05869 0.000001000.00000 47 D1 -0.07270 -0.11475 0.000001000.00000 48 D2 -0.06731 0.00038 0.000001000.00000 49 D3 0.00690 -0.16226 0.000001000.00000 50 D4 0.01229 -0.04713 0.000001000.00000 51 D5 -0.07483 0.09525 0.000001000.00000 52 D6 -0.04923 0.05297 0.000001000.00000 53 D7 0.01203 0.14239 0.000001000.00000 54 D8 -0.08009 -0.02076 0.000001000.00000 55 D9 -0.05448 -0.06303 0.000001000.00000 56 D10 0.00677 0.02638 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04167 -0.02154 0.000001000.00000 59 D13 -0.09304 -0.01151 0.000001000.00000 60 D14 0.09304 0.01151 0.000001000.00000 61 D15 0.05137 -0.01003 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.04167 0.02154 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.05137 0.01003 0.000001000.00000 66 D20 0.07483 -0.09525 0.000001000.00000 67 D21 0.08009 0.02076 0.000001000.00000 68 D22 -0.01203 -0.14239 0.000001000.00000 69 D23 -0.00677 -0.02638 0.000001000.00000 70 D24 0.04923 -0.05297 0.000001000.00000 71 D25 0.05448 0.06303 0.000001000.00000 72 D26 -0.00690 0.16226 0.000001000.00000 73 D27 0.07270 0.11475 0.000001000.00000 74 D28 -0.01229 0.04713 0.000001000.00000 75 D29 0.06731 -0.00038 0.000001000.00000 76 D30 -0.08790 -0.18304 0.000001000.00000 77 D31 -0.08251 -0.06790 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.03604 -0.00527 0.000001000.00000 80 D34 -0.08818 -0.11634 0.000001000.00000 81 D35 0.08818 0.11634 0.000001000.00000 82 D36 0.05215 0.11107 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.03604 0.00527 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.05215 -0.11107 0.000001000.00000 87 D41 0.08790 0.18304 0.000001000.00000 88 D42 0.08251 0.06790 0.000001000.00000 RFO step: Lambda0=3.490979750D-02 Lambda=-2.29059016D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.03413554 RMS(Int)= 0.00662401 Iteration 2 RMS(Cart)= 0.01022549 RMS(Int)= 0.00060905 Iteration 3 RMS(Cart)= 0.00001492 RMS(Int)= 0.00060894 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060894 ClnCor: largest displacement from symmetrization is 3.20D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64369 -0.00987 0.00000 -0.01402 -0.01449 2.62920 R2 2.05107 -0.00697 0.00000 -0.01101 -0.01101 2.04007 R3 2.04095 -0.00682 0.00000 -0.00294 -0.00294 2.03800 R4 2.59202 0.01200 0.00000 0.00228 0.00210 2.59412 R5 2.04300 -0.00472 0.00000 -0.00102 -0.00102 2.04198 R6 7.77754 -0.03340 0.00000 0.26442 0.26459 8.04214 R7 2.04855 -0.00624 0.00000 -0.01039 -0.01039 2.03815 R8 2.03890 -0.00658 0.00000 -0.00361 -0.00361 2.03529 R9 2.59202 0.01200 0.00000 0.00228 0.00210 2.59412 R10 2.03890 -0.00658 0.00000 -0.00361 -0.00361 2.03529 R11 2.04855 -0.00624 0.00000 -0.01039 -0.01039 2.03815 R12 2.64369 -0.00987 0.00000 -0.01402 -0.01449 2.62920 R13 2.04300 -0.00472 0.00000 -0.00102 -0.00102 2.04198 R14 2.04095 -0.00682 0.00000 -0.00294 -0.00294 2.03800 R15 2.05107 -0.00697 0.00000 -0.01101 -0.01101 2.04007 R16 6.32763 -0.00950 0.00000 0.04415 0.04447 6.37210 A1 2.02568 0.00696 0.00000 0.04012 0.04144 2.06711 A2 2.19985 -0.00881 0.00000 -0.02614 -0.02656 2.17329 A3 1.97215 0.00449 0.00000 0.01081 0.00854 1.98069 A4 2.19414 0.01271 0.00000 0.01255 0.01200 2.20614 A5 2.03968 -0.00622 0.00000 -0.00187 -0.00226 2.03742 A6 2.04733 -0.00659 0.00000 -0.00742 -0.00780 2.03953 A7 0.84829 -0.00349 0.00000 -0.02231 -0.02236 0.82592 A8 2.03538 0.00538 0.00000 0.02231 0.02201 2.05739 A9 2.21346 -0.00871 0.00000 -0.02557 -0.02609 2.18737 A10 2.39715 -0.00216 0.00000 -0.02978 -0.02935 2.36780 A11 1.72721 -0.00341 0.00000 -0.01417 -0.01478 1.71243 A12 1.99849 0.00444 0.00000 0.02004 0.01909 2.01758 A13 0.84829 -0.00349 0.00000 -0.02231 -0.02236 0.82592 A14 1.72721 -0.00341 0.00000 -0.01417 -0.01478 1.71243 A15 2.39715 -0.00216 0.00000 -0.02978 -0.02935 2.36780 A16 2.21346 -0.00871 0.00000 -0.02557 -0.02609 2.18737 A17 2.03538 0.00538 0.00000 0.02231 0.02201 2.05739 A18 1.99849 0.00444 0.00000 0.02004 0.01909 2.01758 A19 2.19414 0.01271 0.00000 0.01255 0.01200 2.20614 A20 2.04733 -0.00659 0.00000 -0.00742 -0.00780 2.03953 A21 2.03968 -0.00622 0.00000 -0.00187 -0.00226 2.03742 A22 2.19985 -0.00881 0.00000 -0.02614 -0.02656 2.17329 A23 2.02568 0.00696 0.00000 0.04012 0.04144 2.06711 A24 1.97215 0.00449 0.00000 0.01081 0.00854 1.98069 A25 1.03858 -0.00604 0.00000 0.01293 0.01340 1.05198 A26 2.36081 0.00185 0.00000 -0.03719 -0.03839 2.32242 A27 1.72063 -0.00587 0.00000 -0.02993 -0.03069 1.68995 A28 1.03858 -0.00604 0.00000 0.01293 0.01340 1.05198 A29 1.72063 -0.00587 0.00000 -0.02993 -0.03069 1.68995 A30 2.36081 0.00185 0.00000 -0.03719 -0.03839 2.32242 D1 2.74743 0.00999 0.00000 -0.00860 -0.00834 2.73909 D2 -0.46484 0.00790 0.00000 0.04755 0.04772 -0.41711 D3 0.07105 0.00161 0.00000 -0.07691 -0.07728 -0.00623 D4 -3.14122 -0.00048 0.00000 -0.02077 -0.02121 3.12075 D5 1.11141 -0.00053 0.00000 0.03911 0.03891 1.15032 D6 -2.88697 -0.00700 0.00000 -0.01478 -0.01540 -2.90237 D7 -0.04724 -0.00143 0.00000 0.05842 0.05820 0.01096 D8 -1.95923 0.00155 0.00000 -0.01746 -0.01742 -1.97665 D9 0.32558 -0.00492 0.00000 -0.07135 -0.07173 0.25385 D10 -3.11788 0.00065 0.00000 0.00185 0.00187 -3.11601 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.83685 0.00707 0.00000 0.00939 0.00910 0.84595 D13 -1.64621 0.00754 0.00000 0.04234 0.04183 -1.60437 D14 1.64621 -0.00754 0.00000 -0.04234 -0.04183 1.60437 D15 -0.65854 -0.00048 0.00000 -0.03296 -0.03273 -0.69127 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.83685 -0.00707 0.00000 -0.00939 -0.00910 -0.84595 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.65854 0.00048 0.00000 0.03296 0.03273 0.69127 D20 -1.11141 0.00053 0.00000 -0.03911 -0.03891 -1.15032 D21 1.95923 -0.00155 0.00000 0.01746 0.01742 1.97665 D22 0.04724 0.00143 0.00000 -0.05842 -0.05820 -0.01096 D23 3.11788 -0.00065 0.00000 -0.00185 -0.00187 3.11601 D24 2.88697 0.00700 0.00000 0.01478 0.01540 2.90237 D25 -0.32558 0.00492 0.00000 0.07135 0.07173 -0.25385 D26 -0.07105 -0.00161 0.00000 0.07691 0.07728 0.00623 D27 -2.74743 -0.00999 0.00000 0.00860 0.00834 -2.73909 D28 3.14122 0.00048 0.00000 0.02077 0.02121 -3.12075 D29 0.46484 -0.00790 0.00000 -0.04755 -0.04772 0.41711 D30 -1.28381 0.00871 0.00000 -0.06467 -0.06464 -1.34845 D31 1.78711 0.00663 0.00000 -0.00853 -0.00857 1.77854 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.92522 -0.00526 0.00000 -0.01569 -0.01591 -0.94113 D34 1.44036 -0.00386 0.00000 -0.08927 -0.08819 1.35216 D35 -1.44036 0.00386 0.00000 0.08927 0.08819 -1.35216 D36 0.77602 -0.00141 0.00000 0.07358 0.07229 0.84830 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.92522 0.00526 0.00000 0.01569 0.01591 0.94113 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.77602 0.00141 0.00000 -0.07358 -0.07229 -0.84830 D41 1.28381 -0.00871 0.00000 0.06467 0.06464 1.34845 D42 -1.78711 -0.00663 0.00000 0.00853 0.00857 -1.77854 Item Value Threshold Converged? Maximum Force 0.033402 0.000450 NO RMS Force 0.007032 0.000300 NO Maximum Displacement 0.118089 0.001800 NO RMS Displacement 0.042064 0.001200 NO Predicted change in Energy= 5.442775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.667598 0.177085 0.174081 2 6 0 -1.153791 -0.430938 -0.966996 3 6 0 -0.575896 0.203736 -2.038287 4 6 0 0.575896 -0.203736 2.038287 5 6 0 1.153791 0.430938 0.966996 6 6 0 1.667598 -0.177085 -0.174081 7 1 0 -2.409210 -0.355065 0.750509 8 1 0 -1.203604 -1.509603 -1.007385 9 1 0 1.203604 1.509603 1.007385 10 1 0 1.665545 -1.240510 -0.353554 11 1 0 2.409210 0.355065 -0.750509 12 1 0 -1.665545 1.240510 0.353554 13 1 0 -0.428248 -0.365715 -2.942269 14 1 0 -0.435522 1.267602 -2.130320 15 1 0 0.435522 -1.267602 2.130320 16 1 0 0.428248 0.365715 2.942269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391311 0.000000 3 C 2.467204 1.372748 0.000000 4 C 2.941692 3.474934 4.255715 0.000000 5 C 2.941664 3.131787 3.474934 1.372748 0.000000 6 C 3.371971 2.941664 2.941692 2.467204 1.391311 7 H 1.079556 2.128769 3.383886 3.254556 3.655085 8 H 2.110941 1.080570 2.095783 3.761386 3.636095 9 H 3.273194 3.636095 3.761386 2.095783 1.080570 10 H 3.660303 2.996727 3.154081 2.825445 2.190772 11 H 4.184126 3.655085 3.254556 3.383886 2.128769 12 H 1.078465 2.190772 2.825445 3.154081 2.996727 13 H 3.397391 2.105320 1.078545 5.083354 4.291836 14 H 2.831520 2.180429 1.077027 4.534874 3.580403 15 H 3.215137 3.580403 4.534874 1.077027 2.180429 16 H 3.477214 4.291836 5.083354 1.078545 2.105320 6 7 8 9 10 6 C 0.000000 7 H 4.184126 0.000000 8 H 3.273194 2.424178 0.000000 9 H 2.110941 4.073745 4.355405 0.000000 10 H 1.078465 4.313537 2.954983 3.103009 0.000000 11 H 1.079556 5.096520 4.073745 2.424178 1.804569 12 H 3.660303 1.804569 3.103009 2.954983 4.213267 13 H 3.477214 4.190578 2.377696 4.666854 3.442482 14 H 3.215137 3.850671 3.092540 3.548308 3.723171 15 H 2.831520 3.290760 3.548308 3.092540 2.771880 16 H 3.397391 3.657117 4.666854 2.377696 3.869537 11 12 13 14 15 11 H 0.000000 12 H 4.313537 0.000000 13 H 3.657117 3.869537 0.000000 14 H 3.290760 2.771880 1.824017 0.000000 15 H 3.850671 3.723171 5.224047 5.033789 0.000000 16 H 4.190578 3.442482 5.991358 5.224047 1.824017 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.667598 0.177085 0.174081 2 6 0 -1.153791 -0.430938 -0.966996 3 6 0 -0.575896 0.203736 -2.038287 4 6 0 0.575896 -0.203736 2.038287 5 6 0 1.153791 0.430938 0.966996 6 6 0 1.667598 -0.177085 -0.174081 7 1 0 -2.409210 -0.355065 0.750509 8 1 0 -1.203604 -1.509603 -1.007385 9 1 0 1.203604 1.509603 1.007385 10 1 0 1.665545 -1.240510 -0.353554 11 1 0 2.409210 0.355065 -0.750509 12 1 0 -1.665545 1.240510 0.353554 13 1 0 -0.428248 -0.365715 -2.942269 14 1 0 -0.435522 1.267602 -2.130320 15 1 0 0.435522 -1.267602 2.130320 16 1 0 0.428248 0.365715 2.942269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7534941 2.4125662 1.8012047 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 212.5794769758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.533967655 A.U. after 11 cycles Convg = 0.2447D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003005216 -0.009842998 0.007045489 2 6 -0.014225640 0.014696958 0.012517794 3 6 0.019931559 -0.009297200 0.013329480 4 6 -0.019931559 0.009297200 -0.013329480 5 6 0.014225640 -0.014696958 -0.012517794 6 6 0.003005216 0.009842998 -0.007045489 7 1 0.009293107 -0.001477901 0.002799677 8 1 -0.006429864 0.004126473 -0.003109581 9 1 0.006429864 -0.004126473 0.003109581 10 1 -0.003547069 0.003770989 0.008219790 11 1 -0.009293107 0.001477901 -0.002799677 12 1 0.003547069 -0.003770989 -0.008219790 13 1 0.008951078 0.002116688 0.004240220 14 1 -0.005390844 -0.003626990 0.005839937 15 1 0.005390844 0.003626990 -0.005839937 16 1 -0.008951078 -0.002116688 -0.004240220 ------------------------------------------------------------------- Cartesian Forces: Max 0.019931559 RMS 0.008731394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032007892 RMS 0.005754709 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00151 0.00485 0.01088 0.02036 0.02088 Eigenvalues --- 0.02278 0.02334 0.02351 0.02825 0.02865 Eigenvalues --- 0.02952 0.03065 0.03745 0.03876 0.06323 Eigenvalues --- 0.06837 0.08922 0.09765 0.10164 0.10946 Eigenvalues --- 0.11617 0.12208 0.13567 0.13960 0.15998 Eigenvalues --- 0.16007 0.17149 0.22018 0.34349 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34522 0.34598 0.34763 0.43775 0.46728 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R16 D3 D26 D41 1 0.78999 0.30273 -0.16970 0.16970 0.16835 D30 D22 D7 D5 D20 1 -0.16835 -0.13427 0.13427 0.10363 -0.10363 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03716 -0.00612 -0.03428 -0.00151 2 R2 0.00328 -0.00264 0.00000 0.00485 3 R3 0.00289 0.00249 0.00000 0.01088 4 R4 -0.03669 -0.00024 0.00000 0.02036 5 R5 0.00115 0.00078 -0.01030 0.02088 6 R6 0.63635 0.78999 -0.00119 0.02278 7 R7 -0.00037 -0.00138 0.01154 0.02334 8 R8 0.00027 0.00148 0.00000 0.02351 9 R9 -0.03669 -0.00024 0.01046 0.02825 10 R10 0.00027 0.00148 0.00000 0.02865 11 R11 -0.00037 -0.00138 0.00210 0.02952 12 R12 0.03716 -0.00612 0.00000 0.03065 13 R13 0.00115 0.00078 0.00424 0.03745 14 R14 0.00289 0.00249 0.00000 0.03876 15 R15 0.00328 -0.00264 0.00000 0.06323 16 R16 -0.64539 0.30273 -0.01413 0.06837 17 A1 -0.00850 0.01884 -0.00683 0.08922 18 A2 -0.00508 -0.00212 0.00000 0.09765 19 A3 -0.01349 0.00999 0.00000 0.10164 20 A4 -0.01642 0.00460 -0.00769 0.10946 21 A5 0.00430 0.00338 0.00000 0.11617 22 A6 0.01215 -0.00682 -0.00741 0.12208 23 A7 -0.07399 -0.03344 -0.01481 0.13567 24 A8 0.00059 -0.00221 0.00000 0.13960 25 A9 -0.00059 -0.00351 0.00000 0.15998 26 A10 0.02067 -0.04052 -0.00051 0.16007 27 A11 0.00050 0.00272 0.00000 0.17149 28 A12 0.01020 0.02052 0.01831 0.22018 29 A13 -0.07399 -0.03344 -0.01011 0.34349 30 A14 0.00050 0.00272 0.00038 0.34436 31 A15 0.02067 -0.04052 0.00000 0.34436 32 A16 -0.00059 -0.00351 0.00000 0.34436 33 A17 0.00059 -0.00221 0.00005 0.34441 34 A18 0.01020 0.02052 0.00000 0.34441 35 A19 -0.01642 0.00460 0.00000 0.34441 36 A20 0.01215 -0.00682 0.00260 0.34522 37 A21 0.00430 0.00338 0.00000 0.34598 38 A22 -0.00508 -0.00212 -0.00888 0.34763 39 A23 -0.00850 0.01884 0.00252 0.43775 40 A24 -0.01349 0.00999 0.01604 0.46728 41 A25 0.09977 0.04932 0.00000 0.49072 42 A26 -0.03287 -0.07598 0.00000 0.49072 43 A27 0.00629 -0.03110 0.000001000.00000 44 A28 0.09977 0.04932 0.000001000.00000 45 A29 0.00629 -0.03110 0.000001000.00000 46 A30 -0.03287 -0.07598 0.000001000.00000 47 D1 -0.07612 -0.08543 0.000001000.00000 48 D2 -0.07346 0.01278 0.000001000.00000 49 D3 0.00977 -0.16970 0.000001000.00000 50 D4 0.01243 -0.07149 0.000001000.00000 51 D5 -0.07966 0.10363 0.000001000.00000 52 D6 -0.04860 0.05168 0.000001000.00000 53 D7 0.00777 0.13427 0.000001000.00000 54 D8 -0.08226 0.00524 0.000001000.00000 55 D9 -0.05120 -0.04671 0.000001000.00000 56 D10 0.00517 0.03588 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04490 -0.01268 0.000001000.00000 59 D13 -0.09682 -0.00031 0.000001000.00000 60 D14 0.09682 0.00031 0.000001000.00000 61 D15 0.05192 -0.01237 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.04490 0.01268 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.05192 0.01237 0.000001000.00000 66 D20 0.07966 -0.10363 0.000001000.00000 67 D21 0.08226 -0.00524 0.000001000.00000 68 D22 -0.00777 -0.13427 0.000001000.00000 69 D23 -0.00517 -0.03588 0.000001000.00000 70 D24 0.04860 -0.05168 0.000001000.00000 71 D25 0.05120 0.04671 0.000001000.00000 72 D26 -0.00977 0.16970 0.000001000.00000 73 D27 0.07612 0.08543 0.000001000.00000 74 D28 -0.01243 0.07149 0.000001000.00000 75 D29 0.07346 -0.01278 0.000001000.00000 76 D30 -0.08670 -0.16835 0.000001000.00000 77 D31 -0.08404 -0.07014 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.03663 0.00354 0.000001000.00000 80 D34 -0.08320 -0.09637 0.000001000.00000 81 D35 0.08320 0.09637 0.000001000.00000 82 D36 0.04656 0.09991 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.03663 -0.00354 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.04656 -0.09991 0.000001000.00000 87 D41 0.08670 0.16835 0.000001000.00000 88 D42 0.08404 0.07014 0.000001000.00000 RFO step: Lambda0=3.353524893D-02 Lambda=-1.66341617D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.03600351 RMS(Int)= 0.00294901 Iteration 2 RMS(Cart)= 0.00431360 RMS(Int)= 0.00057937 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00057936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057936 ClnCor: largest displacement from symmetrization is 2.25D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62920 -0.00636 0.00000 -0.00874 -0.00920 2.62000 R2 2.04007 -0.00416 0.00000 -0.00597 -0.00597 2.03410 R3 2.03800 -0.00508 0.00000 -0.00357 -0.00357 2.03443 R4 2.59412 0.00952 0.00000 0.00612 0.00570 2.59982 R5 2.04198 -0.00371 0.00000 -0.00254 -0.00254 2.03944 R6 8.04214 -0.03201 0.00000 0.22746 0.22790 8.27004 R7 2.03815 -0.00345 0.00000 -0.00467 -0.00467 2.03348 R8 2.03529 -0.00478 0.00000 -0.00364 -0.00364 2.03164 R9 2.59412 0.00952 0.00000 0.00612 0.00570 2.59982 R10 2.03529 -0.00478 0.00000 -0.00364 -0.00364 2.03164 R11 2.03815 -0.00345 0.00000 -0.00467 -0.00467 2.03348 R12 2.62920 -0.00636 0.00000 -0.00874 -0.00920 2.62000 R13 2.04198 -0.00371 0.00000 -0.00254 -0.00254 2.03944 R14 2.03800 -0.00508 0.00000 -0.00357 -0.00357 2.03443 R15 2.04007 -0.00416 0.00000 -0.00597 -0.00597 2.03410 R16 6.37210 -0.00695 0.00000 0.15475 0.15490 6.52700 A1 2.06711 0.00428 0.00000 0.02851 0.02921 2.09632 A2 2.17329 -0.00633 0.00000 -0.01611 -0.01677 2.15652 A3 1.98069 0.00394 0.00000 0.01403 0.01148 1.99217 A4 2.20614 0.00917 0.00000 0.01519 0.01471 2.22085 A5 2.03742 -0.00456 0.00000 -0.00514 -0.00522 2.03220 A6 2.03953 -0.00463 0.00000 -0.00958 -0.00965 2.02988 A7 0.82592 -0.00147 0.00000 -0.00894 -0.00897 0.81695 A8 2.05739 0.00333 0.00000 0.01463 0.01470 2.07209 A9 2.18737 -0.00607 0.00000 -0.01954 -0.01984 2.16753 A10 2.36780 -0.00190 0.00000 -0.03266 -0.03256 2.33524 A11 1.71243 -0.00259 0.00000 -0.01007 -0.01045 1.70197 A12 2.01758 0.00327 0.00000 0.01523 0.01431 2.03189 A13 0.82592 -0.00147 0.00000 -0.00894 -0.00897 0.81695 A14 1.71243 -0.00259 0.00000 -0.01007 -0.01045 1.70197 A15 2.36780 -0.00190 0.00000 -0.03266 -0.03256 2.33524 A16 2.18737 -0.00607 0.00000 -0.01954 -0.01984 2.16753 A17 2.05739 0.00333 0.00000 0.01463 0.01470 2.07209 A18 2.01758 0.00327 0.00000 0.01523 0.01431 2.03189 A19 2.20614 0.00917 0.00000 0.01519 0.01471 2.22085 A20 2.03953 -0.00463 0.00000 -0.00958 -0.00965 2.02988 A21 2.03742 -0.00456 0.00000 -0.00514 -0.00522 2.03220 A22 2.17329 -0.00633 0.00000 -0.01611 -0.01677 2.15652 A23 2.06711 0.00428 0.00000 0.02851 0.02921 2.09632 A24 1.98069 0.00394 0.00000 0.01403 0.01148 1.99217 A25 1.05198 -0.00488 0.00000 0.00707 0.00713 1.05911 A26 2.32242 0.00135 0.00000 -0.04489 -0.04522 2.27720 A27 1.68995 -0.00452 0.00000 -0.02984 -0.03068 1.65927 A28 1.05198 -0.00488 0.00000 0.00707 0.00713 1.05911 A29 1.68995 -0.00452 0.00000 -0.02984 -0.03068 1.65927 A30 2.32242 0.00135 0.00000 -0.04489 -0.04522 2.27720 D1 2.73909 0.00938 0.00000 0.00975 0.01033 2.74942 D2 -0.41711 0.00663 0.00000 0.04966 0.05010 -0.36702 D3 -0.00623 0.00257 0.00000 -0.07490 -0.07519 -0.08142 D4 3.12075 -0.00017 0.00000 -0.03498 -0.03542 3.08533 D5 1.15032 -0.00098 0.00000 0.04398 0.04387 1.19418 D6 -2.90237 -0.00602 0.00000 -0.01113 -0.01165 -2.91402 D7 0.01096 -0.00264 0.00000 0.04685 0.04684 0.05780 D8 -1.97665 0.00177 0.00000 0.00399 0.00411 -1.97254 D9 0.25385 -0.00327 0.00000 -0.05112 -0.05140 0.20245 D10 -3.11601 0.00011 0.00000 0.00686 0.00709 -3.10892 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.84595 0.00530 0.00000 0.01252 0.01253 0.85848 D13 -1.60437 0.00600 0.00000 0.04700 0.04656 -1.55782 D14 1.60437 -0.00600 0.00000 -0.04700 -0.04656 1.55782 D15 -0.69127 -0.00070 0.00000 -0.03448 -0.03402 -0.72530 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -0.84595 -0.00530 0.00000 -0.01252 -0.01253 -0.85848 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.69127 0.00070 0.00000 0.03448 0.03402 0.72530 D20 -1.15032 0.00098 0.00000 -0.04398 -0.04387 -1.19418 D21 1.97665 -0.00177 0.00000 -0.00399 -0.00411 1.97254 D22 -0.01096 0.00264 0.00000 -0.04685 -0.04684 -0.05780 D23 3.11601 -0.00011 0.00000 -0.00686 -0.00709 3.10892 D24 2.90237 0.00602 0.00000 0.01113 0.01165 2.91402 D25 -0.25385 0.00327 0.00000 0.05112 0.05140 -0.20245 D26 0.00623 -0.00257 0.00000 0.07490 0.07519 0.08142 D27 -2.73909 -0.00938 0.00000 -0.00975 -0.01033 -2.74942 D28 -3.12075 0.00017 0.00000 0.03498 0.03542 -3.08533 D29 0.41711 -0.00663 0.00000 -0.04966 -0.05010 0.36702 D30 -1.34845 0.00839 0.00000 -0.05033 -0.05013 -1.39857 D31 1.77854 0.00564 0.00000 -0.01042 -0.01036 1.76817 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.94113 -0.00338 0.00000 -0.00246 -0.00271 -0.94384 D34 1.35216 -0.00151 0.00000 -0.06330 -0.06221 1.28995 D35 -1.35216 0.00151 0.00000 0.06330 0.06221 -1.28995 D36 0.84830 -0.00187 0.00000 0.06083 0.05950 0.90781 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 0.94113 0.00338 0.00000 0.00246 0.00271 0.94384 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.84830 0.00187 0.00000 -0.06083 -0.05950 -0.90781 D41 1.34845 -0.00839 0.00000 0.05033 0.05013 1.39857 D42 -1.77854 -0.00564 0.00000 0.01042 0.01036 -1.76817 Item Value Threshold Converged? Maximum Force 0.032008 0.000450 NO RMS Force 0.005755 0.000300 NO Maximum Displacement 0.099680 0.001800 NO RMS Displacement 0.039489 0.001200 NO Predicted change in Energy= 6.521531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712257 0.180079 0.134797 2 6 0 -1.179603 -0.418843 -0.996485 3 6 0 -0.623216 0.208566 -2.087137 4 6 0 0.623216 -0.208566 2.087137 5 6 0 1.179603 0.418843 0.996485 6 6 0 1.712257 -0.180079 -0.134797 7 1 0 -2.424978 -0.350829 0.742086 8 1 0 -1.225437 -1.496356 -1.036463 9 1 0 1.225437 1.496356 1.036463 10 1 0 1.682325 -1.240751 -0.316720 11 1 0 2.424978 0.350829 -0.742086 12 1 0 -1.682325 1.240751 0.316720 13 1 0 -0.444186 -0.366457 -2.978891 14 1 0 -0.488270 1.272047 -2.168589 15 1 0 0.488270 -1.272047 2.168589 16 1 0 0.444186 0.366457 2.978891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386444 0.000000 3 C 2.474633 1.375765 0.000000 4 C 3.068731 3.578141 4.376317 0.000000 5 C 3.026941 3.199922 3.578141 1.375765 0.000000 6 C 3.453939 3.026941 3.068731 2.474633 1.386444 7 H 1.076399 2.139677 3.400555 3.334799 3.694607 8 H 2.102208 1.079227 2.091254 3.851336 3.685794 9 H 3.342998 3.685794 3.851336 2.091254 1.079227 10 H 3.707535 3.054217 3.248140 2.822348 2.175199 11 H 4.232588 3.694607 3.334799 3.400555 2.139677 12 H 1.076577 2.175199 2.822348 3.248140 3.054217 13 H 3.406135 2.115068 1.076071 5.179663 4.365432 14 H 2.827742 2.170456 1.075099 4.640993 3.677968 15 H 3.329760 3.677968 4.640993 1.075099 2.170456 16 H 3.574053 4.365432 5.179663 1.076071 2.115068 6 7 8 9 10 6 C 0.000000 7 H 4.232588 0.000000 8 H 3.342998 2.431947 0.000000 9 H 2.102208 4.101741 4.388636 0.000000 10 H 1.076577 4.333933 3.006400 3.087330 0.000000 11 H 1.076399 5.120271 4.101741 2.431947 1.807097 12 H 3.707535 1.807097 3.087330 3.006400 4.228472 13 H 3.574053 4.215383 2.379086 4.730833 3.517612 14 H 3.329760 3.854426 3.080451 3.641354 3.801981 15 H 2.827742 3.372027 3.641354 3.080451 2.757446 16 H 3.406135 3.708086 4.730833 2.379086 3.870033 11 12 13 14 15 11 H 0.000000 12 H 4.333933 0.000000 13 H 3.708086 3.870033 0.000000 14 H 3.372027 2.757446 1.828450 0.000000 15 H 3.854426 3.801981 5.309059 5.122222 0.000000 16 H 4.215383 3.517612 6.068075 5.309059 1.828450 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712257 0.180079 0.134797 2 6 0 -1.179603 -0.418843 -0.996485 3 6 0 -0.623216 0.208566 -2.087137 4 6 0 0.623216 -0.208566 2.087137 5 6 0 1.179603 0.418843 0.996485 6 6 0 1.712257 -0.180079 -0.134797 7 1 0 -2.424978 -0.350829 0.742086 8 1 0 -1.225437 -1.496356 -1.036463 9 1 0 1.225437 1.496356 1.036463 10 1 0 1.682325 -1.240751 -0.316720 11 1 0 2.424978 0.350829 -0.742086 12 1 0 -1.682325 1.240751 0.316720 13 1 0 -0.444186 -0.366457 -2.978891 14 1 0 -0.488270 1.272047 -2.168589 15 1 0 0.488270 -1.272047 2.168589 16 1 0 0.444186 0.366457 2.978891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7410795 2.2719935 1.7176503 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 210.4346774900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.527462565 A.U. after 10 cycles Convg = 0.8732D-08 -V/T = 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002800677 -0.003987520 0.008025388 2 6 -0.014958188 0.008123760 0.005926200 3 6 0.020173686 -0.007443929 0.020018689 4 6 -0.020173686 0.007443929 -0.020018689 5 6 0.014958188 -0.008123760 -0.005926200 6 6 -0.002800677 0.003987520 -0.008025388 7 1 0.007748979 -0.002784672 0.001487274 8 1 -0.005749555 0.002497948 -0.002739824 9 1 0.005749555 -0.002497948 0.002739824 10 1 -0.001253130 0.002228593 0.007004175 11 1 -0.007748979 0.002784672 -0.001487274 12 1 0.001253130 -0.002228593 -0.007004175 13 1 0.006961247 0.001704835 0.003310897 14 1 -0.004913236 -0.002146613 0.003385517 15 1 0.004913236 0.002146613 -0.003385517 16 1 -0.006961247 -0.001704835 -0.003310897 ------------------------------------------------------------------- Cartesian Forces: Max 0.020173686 RMS 0.008039228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030550698 RMS 0.004756078 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00190 0.00474 0.01123 0.02148 0.02181 Eigenvalues --- 0.02278 0.02288 0.02352 0.02843 0.03064 Eigenvalues --- 0.03100 0.03163 0.03806 0.04025 0.06146 Eigenvalues --- 0.06802 0.08753 0.09483 0.10012 0.10976 Eigenvalues --- 0.11723 0.12229 0.13650 0.14015 0.15995 Eigenvalues --- 0.16003 0.17171 0.22036 0.34346 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34522 0.34598 0.34769 0.44119 0.46803 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R16 D41 D30 D26 1 0.80102 0.32701 0.16233 -0.16233 0.15574 D3 D7 D22 A30 A26 1 -0.15574 0.11348 -0.11348 -0.09937 -0.09937 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03743 -0.00674 -0.03286 -0.00190 2 R2 0.00367 -0.00388 0.00000 0.00474 3 R3 0.00314 0.00292 0.00000 0.01123 4 R4 -0.03716 -0.00172 0.00000 0.02148 5 R5 0.00133 0.00296 0.01060 0.02181 6 R6 0.62436 0.80102 -0.00367 0.02278 7 R7 -0.00007 -0.00290 0.00857 0.02288 8 R8 0.00053 0.00283 0.00000 0.02352 9 R9 -0.03716 -0.00172 -0.00844 0.02843 10 R10 0.00053 0.00283 0.00000 0.03064 11 R11 -0.00007 -0.00290 0.00336 0.03100 12 R12 0.03743 -0.00674 0.00000 0.03163 13 R13 0.00133 0.00296 0.00482 0.03806 14 R14 0.00314 0.00292 0.00000 0.04025 15 R15 0.00367 -0.00388 0.00000 0.06146 16 R16 -0.65464 0.32701 -0.01062 0.06802 17 A1 -0.00556 0.01150 -0.00666 0.08753 18 A2 -0.00183 -0.00596 0.00000 0.09483 19 A3 -0.01506 0.01831 0.00000 0.10012 20 A4 -0.01796 -0.00466 -0.00640 0.10976 21 A5 0.00386 0.00538 0.00000 0.11723 22 A6 0.01409 -0.00249 -0.00534 0.12229 23 A7 -0.07560 -0.02954 -0.00915 0.13650 24 A8 -0.00270 -0.00642 0.00000 0.14015 25 A9 -0.00027 -0.00552 0.00000 0.15995 26 A10 0.02497 -0.05143 -0.00027 0.16003 27 A11 0.00090 0.00697 0.00000 0.17171 28 A12 0.01013 0.02288 0.01028 0.22036 29 A13 -0.07560 -0.02954 -0.00700 0.34346 30 A14 0.00090 0.00697 0.00021 0.34436 31 A15 0.02497 -0.05143 0.00000 0.34436 32 A16 -0.00027 -0.00552 0.00000 0.34436 33 A17 -0.00270 -0.00642 0.00016 0.34441 34 A18 0.01013 0.02288 0.00000 0.34441 35 A19 -0.01796 -0.00466 0.00000 0.34441 36 A20 0.01409 -0.00249 0.00165 0.34522 37 A21 0.00386 0.00538 0.00000 0.34598 38 A22 -0.00183 -0.00596 -0.00524 0.34769 39 A23 -0.00556 0.01150 0.00168 0.44119 40 A24 -0.01506 0.01831 0.01040 0.46803 41 A25 0.10213 0.05303 0.00000 0.49072 42 A26 -0.03419 -0.09937 0.00000 0.49072 43 A27 0.00764 -0.02962 0.000001000.00000 44 A28 0.10213 0.05303 0.000001000.00000 45 A29 0.00764 -0.02962 0.000001000.00000 46 A30 -0.03419 -0.09937 0.000001000.00000 47 D1 -0.07818 -0.05784 0.000001000.00000 48 D2 -0.07804 0.03043 0.000001000.00000 49 D3 0.01351 -0.15574 0.000001000.00000 50 D4 0.01365 -0.06746 0.000001000.00000 51 D5 -0.08327 0.09859 0.000001000.00000 52 D6 -0.04830 0.03241 0.000001000.00000 53 D7 0.00429 0.11348 0.000001000.00000 54 D8 -0.08353 0.01051 0.000001000.00000 55 D9 -0.04857 -0.05567 0.000001000.00000 56 D10 0.00402 0.02540 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04669 -0.00259 0.000001000.00000 59 D13 -0.09922 0.00898 0.000001000.00000 60 D14 0.09922 -0.00898 0.000001000.00000 61 D15 0.05253 -0.01157 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.04669 0.00259 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.05253 0.01157 0.000001000.00000 66 D20 0.08327 -0.09859 0.000001000.00000 67 D21 0.08353 -0.01051 0.000001000.00000 68 D22 -0.00429 -0.11348 0.000001000.00000 69 D23 -0.00402 -0.02540 0.000001000.00000 70 D24 0.04830 -0.03241 0.000001000.00000 71 D25 0.04857 0.05567 0.000001000.00000 72 D26 -0.01351 0.15574 0.000001000.00000 73 D27 0.07818 0.05784 0.000001000.00000 74 D28 -0.01365 0.06746 0.000001000.00000 75 D29 0.07804 -0.03043 0.000001000.00000 76 D30 -0.08354 -0.16233 0.000001000.00000 77 D31 -0.08340 -0.07405 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.03734 -0.00419 0.000001000.00000 80 D34 -0.07817 -0.08774 0.000001000.00000 81 D35 0.07817 0.08774 0.000001000.00000 82 D36 0.04084 0.08354 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.03734 0.00419 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.04084 -0.08354 0.000001000.00000 87 D41 0.08354 0.16233 0.000001000.00000 88 D42 0.08340 0.07405 0.000001000.00000 RFO step: Lambda0=3.192033546D-02 Lambda=-1.21409647D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.03974597 RMS(Int)= 0.00257908 Iteration 2 RMS(Cart)= 0.00366395 RMS(Int)= 0.00055803 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00055802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055802 ClnCor: largest displacement from symmetrization is 8.65D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62000 -0.00408 0.00000 -0.00640 -0.00696 2.61304 R2 2.03410 -0.00292 0.00000 -0.00504 -0.00504 2.02906 R3 2.03443 -0.00334 0.00000 -0.00180 -0.00180 2.03264 R4 2.59982 0.00619 0.00000 0.00334 0.00285 2.60267 R5 2.03944 -0.00215 0.00000 -0.00020 -0.00020 2.03924 R6 8.27004 -0.03055 0.00000 0.22374 0.22417 8.49421 R7 2.03348 -0.00250 0.00000 -0.00421 -0.00421 2.02927 R8 2.03164 -0.00300 0.00000 -0.00140 -0.00140 2.03025 R9 2.59982 0.00619 0.00000 0.00334 0.00285 2.60267 R10 2.03164 -0.00300 0.00000 -0.00140 -0.00140 2.03025 R11 2.03348 -0.00250 0.00000 -0.00421 -0.00421 2.02927 R12 2.62000 -0.00408 0.00000 -0.00640 -0.00696 2.61304 R13 2.03944 -0.00215 0.00000 -0.00020 -0.00020 2.03924 R14 2.03443 -0.00334 0.00000 -0.00180 -0.00180 2.03264 R15 2.03410 -0.00292 0.00000 -0.00504 -0.00504 2.02906 R16 6.52700 -0.00692 0.00000 0.16262 0.16291 6.68991 A1 2.09632 0.00215 0.00000 0.01750 0.01811 2.11444 A2 2.15652 -0.00440 0.00000 -0.01386 -0.01443 2.14209 A3 1.99217 0.00331 0.00000 0.01601 0.01366 2.00582 A4 2.22085 0.00538 0.00000 0.00571 0.00531 2.22616 A5 2.03220 -0.00275 0.00000 -0.00177 -0.00175 2.03045 A6 2.02988 -0.00257 0.00000 -0.00457 -0.00456 2.02532 A7 0.81695 -0.00002 0.00000 -0.00355 -0.00380 0.81315 A8 2.07209 0.00192 0.00000 0.01031 0.01064 2.08273 A9 2.16753 -0.00399 0.00000 -0.01638 -0.01666 2.15087 A10 2.33524 -0.00161 0.00000 -0.03672 -0.03657 2.29867 A11 1.70197 -0.00184 0.00000 -0.00446 -0.00469 1.69728 A12 2.03189 0.00226 0.00000 0.01260 0.01173 2.04363 A13 0.81695 -0.00002 0.00000 -0.00355 -0.00380 0.81315 A14 1.70197 -0.00184 0.00000 -0.00446 -0.00469 1.69728 A15 2.33524 -0.00161 0.00000 -0.03672 -0.03657 2.29867 A16 2.16753 -0.00399 0.00000 -0.01638 -0.01666 2.15087 A17 2.07209 0.00192 0.00000 0.01031 0.01064 2.08273 A18 2.03189 0.00226 0.00000 0.01260 0.01173 2.04363 A19 2.22085 0.00538 0.00000 0.00571 0.00531 2.22616 A20 2.02988 -0.00257 0.00000 -0.00457 -0.00456 2.02532 A21 2.03220 -0.00275 0.00000 -0.00177 -0.00175 2.03045 A22 2.15652 -0.00440 0.00000 -0.01386 -0.01443 2.14209 A23 2.09632 0.00215 0.00000 0.01750 0.01811 2.11444 A24 1.99217 0.00331 0.00000 0.01601 0.01366 2.00582 A25 1.05911 -0.00357 0.00000 0.01079 0.01060 1.06971 A26 2.27720 0.00060 0.00000 -0.05507 -0.05516 2.22203 A27 1.65927 -0.00287 0.00000 -0.02323 -0.02382 1.63545 A28 1.05911 -0.00357 0.00000 0.01079 0.01060 1.06971 A29 1.65927 -0.00287 0.00000 -0.02323 -0.02382 1.63545 A30 2.27720 0.00060 0.00000 -0.05507 -0.05516 2.22203 D1 2.74942 0.00834 0.00000 0.02300 0.02360 2.77303 D2 -0.36702 0.00541 0.00000 0.05439 0.05476 -0.31226 D3 -0.08142 0.00352 0.00000 -0.05788 -0.05814 -0.13956 D4 3.08533 0.00059 0.00000 -0.02650 -0.02698 3.05834 D5 1.19418 -0.00153 0.00000 0.03785 0.03755 1.23173 D6 -2.91402 -0.00520 0.00000 -0.02045 -0.02105 -2.93507 D7 0.05780 -0.00354 0.00000 0.02804 0.02808 0.08587 D8 -1.97254 0.00139 0.00000 0.00654 0.00650 -1.96603 D9 0.20245 -0.00228 0.00000 -0.05176 -0.05210 0.15035 D10 -3.10892 -0.00062 0.00000 -0.00328 -0.00297 -3.11189 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.85848 0.00394 0.00000 0.01747 0.01750 0.87598 D13 -1.55782 0.00467 0.00000 0.04785 0.04729 -1.51053 D14 1.55782 -0.00467 0.00000 -0.04785 -0.04729 1.51053 D15 -0.72530 -0.00073 0.00000 -0.03037 -0.02979 -0.75509 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.85848 -0.00394 0.00000 -0.01747 -0.01750 -0.87598 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.72530 0.00073 0.00000 0.03037 0.02979 0.75509 D20 -1.19418 0.00153 0.00000 -0.03785 -0.03755 -1.23173 D21 1.97254 -0.00139 0.00000 -0.00654 -0.00650 1.96603 D22 -0.05780 0.00354 0.00000 -0.02804 -0.02808 -0.08587 D23 3.10892 0.00062 0.00000 0.00328 0.00297 3.11189 D24 2.91402 0.00520 0.00000 0.02045 0.02105 2.93507 D25 -0.20245 0.00228 0.00000 0.05176 0.05210 -0.15035 D26 0.08142 -0.00352 0.00000 0.05788 0.05814 0.13956 D27 -2.74942 -0.00834 0.00000 -0.02300 -0.02360 -2.77303 D28 -3.08533 -0.00059 0.00000 0.02650 0.02698 -3.05834 D29 0.36702 -0.00541 0.00000 -0.05439 -0.05476 0.31226 D30 -1.39857 0.00723 0.00000 -0.04437 -0.04409 -1.44266 D31 1.76817 0.00431 0.00000 -0.01299 -0.01293 1.75524 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.94384 -0.00234 0.00000 -0.00502 -0.00534 -0.94918 D34 1.28995 -0.00013 0.00000 -0.05021 -0.04919 1.24076 D35 -1.28995 0.00013 0.00000 0.05021 0.04919 -1.24076 D36 0.90781 -0.00222 0.00000 0.04520 0.04385 0.95166 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 0.94384 0.00234 0.00000 0.00502 0.00534 0.94918 D39 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 -0.90781 0.00222 0.00000 -0.04520 -0.04385 -0.95166 D41 1.39857 -0.00723 0.00000 0.04437 0.04409 1.44266 D42 -1.76817 -0.00431 0.00000 0.01299 0.01293 -1.75524 Item Value Threshold Converged? Maximum Force 0.030551 0.000450 NO RMS Force 0.004756 0.000300 NO Maximum Displacement 0.119215 0.001800 NO RMS Displacement 0.042648 0.001200 NO Predicted change in Energy= 7.046021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757729 0.187352 0.091897 2 6 0 -1.210993 -0.408891 -1.029532 3 6 0 -0.672990 0.214383 -2.133599 4 6 0 0.672990 -0.214383 2.133599 5 6 0 1.210993 0.408891 1.029532 6 6 0 1.757729 -0.187352 -0.091897 7 1 0 -2.436743 -0.346665 0.729600 8 1 0 -1.252897 -1.486536 -1.067298 9 1 0 1.252897 1.486536 1.067298 10 1 0 1.705421 -1.246609 -0.271367 11 1 0 2.436743 0.346665 -0.729600 12 1 0 -1.705421 1.246609 0.271367 13 1 0 -0.458243 -0.364693 -3.012061 14 1 0 -0.551356 1.279258 -2.207730 15 1 0 0.551356 -1.279258 2.207730 16 1 0 0.458243 0.364693 3.012061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382762 0.000000 3 C 2.475929 1.377273 0.000000 4 C 3.199740 3.686818 4.494940 0.000000 5 C 3.121146 3.282458 3.686818 1.377273 0.000000 6 C 3.540146 3.121146 3.199740 2.475929 1.382762 7 H 1.073732 2.144967 3.409327 3.414550 3.737219 8 H 2.097735 1.079121 2.089597 3.946284 3.749679 9 H 3.420988 3.749679 3.946284 2.089597 1.079121 10 H 3.765849 3.127628 3.355480 2.813408 2.162748 11 H 4.277130 3.737219 3.414550 3.409327 2.144967 12 H 1.075626 2.162748 2.813408 3.355480 3.127628 13 H 3.409981 2.121085 1.073843 5.270683 4.440637 14 H 2.817069 2.161739 1.074360 4.751539 3.787253 15 H 3.458262 3.787253 4.751539 1.074360 2.161739 16 H 3.670060 4.440637 5.270683 1.073843 2.121085 6 7 8 9 10 6 C 0.000000 7 H 4.277130 0.000000 8 H 3.420988 2.435086 0.000000 9 H 2.097735 4.133777 4.435613 0.000000 10 H 1.075626 4.355383 3.072900 3.076831 0.000000 11 H 1.073732 5.134281 4.133777 2.435086 1.811997 12 H 3.765849 1.811997 3.076831 3.072900 4.259641 13 H 3.670060 4.232590 2.381619 4.795437 3.601474 14 H 3.458262 3.850483 3.072843 3.744877 3.901609 15 H 2.817069 3.461696 3.744877 3.072843 2.734749 16 H 3.409981 3.754544 4.795437 2.381619 3.864278 11 12 13 14 15 11 H 0.000000 12 H 4.355383 0.000000 13 H 3.754544 3.864278 0.000000 14 H 3.461696 2.734749 1.832538 0.000000 15 H 3.850483 3.901609 5.394621 5.220945 0.000000 16 H 4.232590 3.601474 6.136936 5.394621 1.832538 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757729 0.187352 0.091897 2 6 0 -1.210993 -0.408891 -1.029532 3 6 0 -0.672990 0.214383 -2.133599 4 6 0 0.672990 -0.214383 2.133599 5 6 0 1.210993 0.408891 1.029532 6 6 0 1.757729 -0.187352 -0.091897 7 1 0 -2.436743 -0.346665 0.729600 8 1 0 -1.252897 -1.486536 -1.067298 9 1 0 1.252897 1.486536 1.067298 10 1 0 1.705421 -1.246609 -0.271367 11 1 0 2.436743 0.346665 -0.729600 12 1 0 -1.705421 1.246609 0.271367 13 1 0 -0.458243 -0.364693 -3.012061 14 1 0 -0.551356 1.279258 -2.207730 15 1 0 0.551356 -1.279258 2.207730 16 1 0 0.458243 0.364693 3.012061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7375325 2.1342599 1.6366898 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 208.3056448150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.520487494 A.U. after 11 cycles Convg = 0.2700D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007206808 -0.000339691 0.008749819 2 6 -0.015511008 0.002966737 0.001368291 3 6 0.020581312 -0.005576055 0.023858983 4 6 -0.020581312 0.005576055 -0.023858983 5 6 0.015511008 -0.002966737 -0.001368291 6 6 -0.007206808 0.000339691 -0.008749819 7 1 0.006042060 -0.003203643 0.000887116 8 1 -0.004774513 0.002002168 -0.002240560 9 1 0.004774513 -0.002002168 0.002240560 10 1 0.000774054 0.001421342 0.005839067 11 1 -0.006042060 0.003203643 -0.000887116 12 1 -0.000774054 -0.001421342 -0.005839067 13 1 0.005262357 0.001440641 0.002106967 14 1 -0.004332946 -0.001563194 0.001479639 15 1 0.004332946 0.001563194 -0.001479639 16 1 -0.005262357 -0.001440641 -0.002106967 ------------------------------------------------------------------- Cartesian Forces: Max 0.023858983 RMS 0.008107409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028799605 RMS 0.004136712 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00258 0.00462 0.01158 0.02138 0.02269 Eigenvalues --- 0.02282 0.02347 0.02353 0.02845 0.03215 Eigenvalues --- 0.03280 0.03310 0.03878 0.04241 0.06025 Eigenvalues --- 0.06792 0.08745 0.09280 0.09947 0.11023 Eigenvalues --- 0.11750 0.12195 0.13682 0.14023 0.15975 Eigenvalues --- 0.15985 0.17175 0.21972 0.34349 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34522 0.34598 0.34764 0.44506 0.46864 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R6 R16 D30 D41 D26 1 0.79960 0.38522 -0.14669 0.14669 0.12977 D3 A26 A30 D5 D20 1 -0.12977 -0.12000 -0.12000 0.09151 -0.09151 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9036 Tangent TS vect // Eig F Eigenval 1 R1 0.03751 0.00731 0.01315 0.02138 2 R2 0.00399 0.00273 0.00000 0.00462 3 R3 0.00328 -0.00377 0.00000 0.01158 4 R4 -0.03721 0.00538 -0.03076 -0.00258 5 R5 0.00137 -0.00283 0.00000 0.02269 6 R6 0.61150 -0.37585 -0.00426 0.02282 7 R7 0.00020 0.00302 -0.00222 0.02347 8 R8 0.00064 -0.00228 0.00000 0.02353 9 R9 -0.03721 0.00538 -0.00764 0.02845 10 R10 0.00064 -0.00228 0.00000 0.03215 11 R11 0.00020 0.00302 0.00174 0.03280 12 R12 0.03751 0.00731 0.00000 0.03310 13 R13 0.00137 -0.00283 0.00537 0.03878 14 R14 0.00328 -0.00377 0.00000 0.04241 15 R15 0.00399 0.00273 0.00000 0.06025 16 R16 -0.66413 0.73587 -0.00695 0.06792 17 A1 -0.00163 0.01320 -0.00640 0.08745 18 A2 0.00076 0.02356 0.00000 0.09280 19 A3 -0.01661 -0.00739 0.00000 0.09947 20 A4 -0.01860 0.01579 -0.00514 0.11023 21 A5 0.00338 -0.00888 0.00000 0.11750 22 A6 0.01528 -0.00745 -0.00310 0.12195 23 A7 -0.07750 0.08076 -0.00486 0.13682 24 A8 -0.00609 0.05119 0.00000 0.14023 25 A9 0.00056 -0.00536 0.00000 0.15975 26 A10 0.02970 -0.05850 -0.00007 0.15985 27 A11 0.00068 -0.00050 0.00000 0.17175 28 A12 0.01035 -0.04413 0.00626 0.21972 29 A13 -0.07750 0.08076 -0.00431 0.34349 30 A14 0.00068 -0.00050 0.00013 0.34436 31 A15 0.02970 -0.05850 0.00000 0.34436 32 A16 0.00056 -0.00536 0.00000 0.34436 33 A17 -0.00609 0.05119 0.00013 0.34441 34 A18 0.01035 -0.04413 0.00000 0.34441 35 A19 -0.01860 0.01579 0.00000 0.34441 36 A20 0.01528 -0.00745 0.00119 0.34522 37 A21 0.00338 -0.00888 0.00000 0.34598 38 A22 0.00076 0.02356 -0.00404 0.34764 39 A23 -0.00163 0.01320 0.00228 0.44506 40 A24 -0.01661 -0.00738 0.00658 0.46864 41 A25 0.10400 -0.07715 0.00000 0.49072 42 A26 -0.03446 -0.03620 0.00000 0.49072 43 A27 0.00923 -0.00008 0.000001000.00000 44 A28 0.10400 -0.07715 0.000001000.00000 45 A29 0.00923 -0.00008 0.000001000.00000 46 A30 -0.03446 -0.03620 0.000001000.00000 47 D1 -0.08059 0.13773 0.000001000.00000 48 D2 -0.08250 0.15005 0.000001000.00000 49 D3 0.01631 -0.02059 0.000001000.00000 50 D4 0.01440 -0.00827 0.000001000.00000 51 D5 -0.08661 0.07897 0.000001000.00000 52 D6 -0.04742 -0.03419 0.000001000.00000 53 D7 0.00184 -0.01995 0.000001000.00000 54 D8 -0.08503 0.06664 0.000001000.00000 55 D9 -0.04585 -0.04652 0.000001000.00000 56 D10 0.00341 -0.03229 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04836 0.05784 0.000001000.00000 59 D13 -0.10112 0.20221 0.000001000.00000 60 D14 0.10112 -0.20221 0.000001000.00000 61 D15 0.05276 -0.14437 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.04836 -0.05784 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.05276 0.14437 0.000001000.00000 66 D20 0.08661 -0.07897 0.000001000.00000 67 D21 0.08503 -0.06664 0.000001000.00000 68 D22 -0.00184 0.01995 0.000001000.00000 69 D23 -0.00341 0.03229 0.000001000.00000 70 D24 0.04742 0.03419 0.000001000.00000 71 D25 0.04585 0.04652 0.000001000.00000 72 D26 -0.01631 0.02059 0.000001000.00000 73 D27 0.08059 -0.13773 0.000001000.00000 74 D28 -0.01440 0.00827 0.000001000.00000 75 D29 0.08250 -0.15005 0.000001000.00000 76 D30 -0.08103 0.06007 0.000001000.00000 77 D31 -0.08293 0.07239 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.03742 0.05203 0.000001000.00000 80 D34 -0.07312 0.01905 0.000001000.00000 81 D35 0.07312 -0.01905 0.000001000.00000 82 D36 0.03570 0.03298 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.03742 -0.05203 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.03570 -0.03298 0.000001000.00000 87 D41 0.08103 -0.06007 0.000001000.00000 88 D42 0.08293 -0.07239 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 -0.00200 0.00000 0.00000 0.00000 2.61304 R2 2.02906 -0.00170 0.00000 0.00000 0.00000 2.02906 R3 2.03264 -0.00241 0.00000 0.00000 0.00000 2.03264 R4 2.60267 0.00445 0.00000 0.00000 0.00000 2.60267 R5 2.03924 -0.00174 0.00000 0.00000 0.00000 2.03924 R6 8.49421 -0.02880 0.00000 0.00000 0.00000 8.49421 R7 2.02927 -0.00145 0.00000 0.00000 0.00000 2.02927 R8 2.03025 -0.00214 0.00000 0.00000 0.00000 2.03025 R9 2.60267 0.00445 0.00000 0.00000 0.00000 2.60267 R10 2.03025 -0.00214 0.00000 0.00000 0.00000 2.03025 R11 2.02927 -0.00145 0.00000 0.00000 0.00000 2.02927 R12 2.61304 -0.00200 0.00000 0.00000 0.00000 2.61304 R13 2.03924 -0.00174 0.00000 0.00000 0.00000 2.03924 R14 2.03264 -0.00241 0.00000 0.00000 0.00000 2.03264 R15 2.02906 -0.00170 0.00000 0.00000 0.00000 2.02906 R16 6.68991 -0.00676 0.00000 0.00000 0.00000 6.68991 A1 2.11444 0.00089 0.00000 0.00000 0.00000 2.11444 A2 2.14209 -0.00276 0.00000 0.00000 0.00000 2.14209 A3 2.00582 0.00238 0.00000 0.00000 0.00000 2.00582 A4 2.22616 0.00350 0.00000 0.00000 0.00000 2.22616 A5 2.03045 -0.00184 0.00000 0.00000 0.00000 2.03045 A6 2.02532 -0.00152 0.00000 0.00000 0.00000 2.02532 A7 0.81315 0.00063 0.00000 0.00000 0.00000 0.81315 A8 2.08273 0.00121 0.00000 0.00000 0.00000 2.08273 A9 2.15087 -0.00240 0.00000 0.00000 0.00000 2.15087 A10 2.29867 -0.00116 0.00000 0.00000 0.00000 2.29867 A11 1.69728 -0.00105 0.00000 0.00000 0.00000 1.69728 A12 2.04363 0.00122 0.00000 0.00000 0.00000 2.04363 A13 0.81315 0.00063 0.00000 0.00000 0.00000 0.81315 A14 1.69728 -0.00105 0.00000 0.00000 0.00000 1.69728 A15 2.29867 -0.00116 0.00000 0.00000 0.00000 2.29867 A16 2.15087 -0.00240 0.00000 0.00000 0.00000 2.15087 A17 2.08273 0.00121 0.00000 0.00000 0.00000 2.08273 A18 2.04363 0.00122 0.00000 0.00000 0.00000 2.04363 A19 2.22616 0.00350 0.00000 0.00000 0.00000 2.22616 A20 2.02532 -0.00152 0.00000 0.00000 0.00000 2.02532 A21 2.03045 -0.00184 0.00000 0.00000 0.00000 2.03045 A22 2.14209 -0.00276 0.00000 0.00000 0.00000 2.14209 A23 2.11444 0.00089 0.00000 0.00000 0.00000 2.11444 A24 2.00582 0.00238 0.00000 0.00000 0.00000 2.00582 A25 1.06971 -0.00295 0.00000 0.00000 0.00000 1.06971 A26 2.22203 0.00052 0.00000 0.00000 0.00000 2.22203 A27 1.63545 -0.00138 0.00000 0.00000 0.00000 1.63545 A28 1.06971 -0.00295 0.00000 0.00000 0.00000 1.06971 A29 1.63545 -0.00138 0.00000 0.00000 0.00000 1.63545 A30 2.22203 0.00052 0.00000 0.00000 0.00000 2.22203 D1 2.77303 0.00736 0.00000 0.00000 0.00000 2.77303 D2 -0.31226 0.00421 0.00000 0.00000 0.00000 -0.31226 D3 -0.13956 0.00428 0.00000 0.00000 0.00000 -0.13956 D4 3.05834 0.00114 0.00000 0.00000 0.00000 3.05834 D5 1.23173 -0.00194 0.00000 0.00000 0.00000 1.23173 D6 -2.93507 -0.00442 0.00000 0.00000 0.00000 -2.93507 D7 0.08587 -0.00399 0.00000 0.00000 0.00000 0.08587 D8 -1.96603 0.00119 0.00000 0.00000 0.00000 -1.96603 D9 0.15035 -0.00129 0.00000 0.00000 0.00000 0.15035 D10 -3.11189 -0.00086 0.00000 0.00000 0.00000 -3.11189 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.87598 0.00284 0.00000 0.00000 0.00000 0.87598 D13 -1.51053 0.00352 0.00000 0.00000 0.00000 -1.51053 D14 1.51053 -0.00352 0.00000 0.00000 0.00000 1.51053 D15 -0.75509 -0.00068 0.00000 0.00000 0.00000 -0.75509 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.87598 -0.00284 0.00000 0.00000 0.00000 -0.87598 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.75509 0.00068 0.00000 0.00000 0.00000 0.75509 D20 -1.23173 0.00194 0.00000 0.00000 0.00000 -1.23173 D21 1.96603 -0.00119 0.00000 0.00000 0.00000 1.96603 D22 -0.08587 0.00399 0.00000 0.00000 0.00000 -0.08587 D23 3.11189 0.00086 0.00000 0.00000 0.00000 3.11189 D24 2.93507 0.00442 0.00000 0.00000 0.00000 2.93507 D25 -0.15035 0.00129 0.00000 0.00000 0.00000 -0.15035 D26 0.13956 -0.00428 0.00000 0.00000 0.00000 0.13956 D27 -2.77303 -0.00736 0.00000 0.00000 0.00000 -2.77303 D28 -3.05834 -0.00114 0.00000 0.00000 0.00000 -3.05834 D29 0.31226 -0.00421 0.00000 0.00000 0.00000 0.31226 D30 -1.44266 0.00657 0.00000 0.00000 0.00000 -1.44266 D31 1.75524 0.00343 0.00000 0.00000 0.00000 1.75524 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.94918 -0.00148 0.00000 0.00000 0.00000 -0.94918 D34 1.24076 0.00084 0.00000 0.00000 0.00000 1.24076 D35 -1.24076 -0.00084 0.00000 0.00000 0.00000 -1.24076 D36 0.95166 -0.00231 0.00000 0.00000 0.00000 0.95166 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 0.94918 0.00148 0.00000 0.00000 0.00000 0.94918 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.95166 0.00231 0.00000 0.00000 0.00000 -0.95166 D41 1.44266 -0.00657 0.00000 0.00000 0.00000 1.44266 D42 -1.75524 -0.00343 0.00000 0.00000 0.00000 -1.75524 Item Value Threshold Converged? Maximum Force 0.028800 0.000450 NO RMS Force 0.004137 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 1.3335 1.5042 -DE/DX = -0.002 ! ! R2 R(1,7) 1.0737 1.0868 1.0997 -DE/DX = -0.0017 ! ! R3 R(1,12) 1.0756 1.0885 1.098 -DE/DX = -0.0024 ! ! R4 R(2,3) 1.3773 1.5042 1.3335 -DE/DX = 0.0045 ! ! R5 R(2,8) 1.0791 1.0919 1.0919 -DE/DX = -0.0017 ! ! R6 R(3,4) 4.4949 1.5481 6.0191 -DE/DX = -0.0288 ! ! R7 R(3,13) 1.0738 1.0997 1.0868 -DE/DX = -0.0014 ! ! R8 R(3,14) 1.0744 1.098 1.0885 -DE/DX = -0.0021 ! ! R9 R(4,5) 1.3773 1.5042 1.3335 -DE/DX = 0.0045 ! ! R10 R(4,15) 1.0744 1.098 1.0885 -DE/DX = -0.0021 ! ! R11 R(4,16) 1.0738 1.0997 1.0868 -DE/DX = -0.0014 ! ! R12 R(5,6) 1.3828 1.3335 1.5042 -DE/DX = -0.002 ! ! R13 R(5,9) 1.0791 1.0919 1.0919 -DE/DX = -0.0017 ! ! R14 R(6,10) 1.0756 1.0885 1.098 -DE/DX = -0.0024 ! ! R15 R(6,11) 1.0737 1.0868 1.0997 -DE/DX = -0.0017 ! ! R16 R(1,6) 3.5401 6.0191 1.5481 -DE/DX = -0.0068 ! ! A1 A(2,1,7) 121.1483 121.8701 109.7814 -DE/DX = 0.0009 ! ! A2 A(2,1,12) 122.733 121.6516 109.7421 -DE/DX = -0.0028 ! ! A3 A(7,1,12) 114.9253 116.4778 106.6601 -DE/DX = 0.0024 ! ! A4 A(1,2,3) 127.5496 125.2868 125.2868 -DE/DX = 0.0035 ! ! A5 A(1,2,8) 116.3361 118.9815 115.7271 -DE/DX = -0.0018 ! ! A6 A(3,2,8) 116.0425 115.7271 118.9815 -DE/DX = -0.0015 ! ! A7 A(2,3,4) 46.5901 112.672 28.1631 -DE/DX = 0.0006 ! ! A8 A(2,3,13) 119.3314 109.7814 121.8701 -DE/DX = 0.0012 ! ! A9 A(2,3,14) 123.2357 109.7421 121.6516 -DE/DX = -0.0024 ! ! A10 A(4,3,13) 131.7041 108.1898 145.459 -DE/DX = -0.0012 ! ! A11 A(4,3,14) 97.2471 109.6057 95.9939 -DE/DX = -0.001 ! ! A12 A(13,3,14) 117.0912 106.6601 116.4778 -DE/DX = 0.0012 ! ! A13 A(3,4,5) 46.5901 112.672 28.1631 -DE/DX = 0.0006 ! ! A14 A(3,4,15) 97.2471 109.6057 95.9939 -DE/DX = -0.001 ! ! A15 A(3,4,16) 131.7041 108.1898 145.459 -DE/DX = -0.0012 ! ! A16 A(5,4,15) 123.2357 109.7421 121.6516 -DE/DX = -0.0024 ! ! A17 A(5,4,16) 119.3314 109.7814 121.8701 -DE/DX = 0.0012 ! ! A18 A(15,4,16) 117.0912 106.6601 116.4778 -DE/DX = 0.0012 ! ! A19 A(4,5,6) 127.5496 125.2868 125.2868 -DE/DX = 0.0035 ! ! A20 A(4,5,9) 116.0425 115.7271 118.9815 -DE/DX = -0.0015 ! ! A21 A(6,5,9) 116.3361 118.9815 115.7271 -DE/DX = -0.0018 ! ! A22 A(5,6,10) 122.733 121.6516 109.7421 -DE/DX = -0.0028 ! ! A23 A(5,6,11) 121.1483 121.8701 109.7814 -DE/DX = 0.0009 ! ! A24 A(10,6,11) 114.9253 116.4778 106.6601 -DE/DX = 0.0024 ! ! A25 A(2,1,6) 61.2896 28.1631 112.672 -DE/DX = -0.003 ! ! A26 A(6,1,7) 127.3131 145.459 108.1898 -DE/DX = 0.0005 ! ! A27 A(6,1,12) 93.7041 95.9939 109.6057 -DE/DX = -0.0014 ! ! A28 A(1,6,5) 61.2896 28.1631 112.672 -DE/DX = -0.003 ! ! A29 A(1,6,10) 93.7041 95.9939 109.6057 -DE/DX = -0.0014 ! ! A30 A(1,6,11) 127.3131 145.459 108.1898 -DE/DX = 0.0005 ! ! D1 D(7,1,2,3) 158.8827 -179.5641 120.8239 -DE/DX = 0.0074 ! ! D2 D(7,1,2,8) -17.8909 -0.3842 -59.9724 -DE/DX = 0.0042 ! ! D3 D(12,1,2,3) -7.9962 0.7138 3.9023 -DE/DX = 0.0043 ! ! D4 D(12,1,2,8) 175.2302 179.8937 -176.894 -DE/DX = 0.0011 ! ! D5 D(1,2,3,4) 70.5729 118.5279 26.2178 -DE/DX = -0.0019 ! ! D6 D(1,2,3,13) -168.1672 -120.8239 179.5641 -DE/DX = -0.0044 ! ! D7 D(1,2,3,14) 4.92 -3.9023 -0.7138 -DE/DX = -0.004 ! ! D8 D(8,2,3,4) -112.6453 -60.6758 -152.9621 -DE/DX = 0.0012 ! ! D9 D(8,2,3,13) 8.6146 59.9724 0.3842 -DE/DX = -0.0013 ! ! D10 D(8,2,3,14) -178.2982 176.894 -179.8937 -DE/DX = -0.0009 ! ! D11 D(2,3,4,5) 180.0 180.0 -180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 50.19 57.4932 22.81 -DE/DX = 0.0028 ! ! D13 D(2,3,4,16) -86.5468 -58.4441 -137.7854 -DE/DX = 0.0035 ! ! D14 D(13,3,4,5) 86.5468 58.4441 137.7854 -DE/DX = -0.0035 ! ! D15 D(13,3,4,15) -43.2632 -64.0627 -19.4046 -DE/DX = -0.0007 ! ! D16 D(13,3,4,16) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -50.19 -57.4932 -22.81 -DE/DX = -0.0028 ! ! D18 D(14,3,4,15) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 43.2632 64.0627 19.4046 -DE/DX = 0.0007 ! ! D20 D(3,4,5,6) -70.5729 -118.5279 -26.2178 -DE/DX = 0.0019 ! ! D21 D(3,4,5,9) 112.6453 60.6758 152.9621 -DE/DX = -0.0012 ! ! D22 D(15,4,5,6) -4.92 3.9023 0.7138 -DE/DX = 0.004 ! ! D23 D(15,4,5,9) 178.2982 -176.894 179.8937 -DE/DX = 0.0009 ! ! D24 D(16,4,5,6) 168.1672 120.8239 -179.5641 -DE/DX = 0.0044 ! ! D25 D(16,4,5,9) -8.6146 -59.9724 -0.3842 -DE/DX = 0.0013 ! ! D26 D(4,5,6,10) 7.9962 -0.7138 -3.9023 -DE/DX = -0.0043 ! ! D27 D(4,5,6,11) -158.8827 179.5641 -120.8239 -DE/DX = -0.0074 ! ! D28 D(9,5,6,10) -175.2302 -179.8937 176.894 -DE/DX = -0.0011 ! ! D29 D(9,5,6,11) 17.8909 0.3842 59.9724 -DE/DX = -0.0042 ! ! D30 D(6,1,2,3) -82.6583 -26.2178 -118.5279 -DE/DX = 0.0066 ! ! D31 D(6,1,2,8) 100.568 152.9621 60.6758 -DE/DX = 0.0034 ! ! D32 D(2,1,6,5) 180.0 180.0 -180.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -54.3839 -22.81 -57.4932 -DE/DX = -0.0015 ! ! D34 D(2,1,6,11) 71.0903 137.7854 58.4441 -DE/DX = 0.0008 ! ! D35 D(7,1,6,5) -71.0903 -137.7854 -58.4441 -DE/DX = -0.0008 ! ! D36 D(7,1,6,10) 54.5258 19.4046 64.0627 -DE/DX = -0.0023 ! ! D37 D(7,1,6,11) -180.0 180.0 180.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 54.3839 22.81 57.4932 -DE/DX = 0.0015 ! ! D39 D(12,1,6,10) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -54.5258 -19.4046 -64.0627 -DE/DX = 0.0023 ! ! D41 D(4,5,6,1) 82.6583 26.2178 118.5279 -DE/DX = -0.0066 ! ! D42 D(9,5,6,1) -100.568 -152.9621 -60.6758 -DE/DX = -0.0034 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757729 0.187352 0.091897 2 6 0 -1.210993 -0.408891 -1.029532 3 6 0 -0.672990 0.214383 -2.133599 4 6 0 0.672990 -0.214383 2.133599 5 6 0 1.210993 0.408891 1.029532 6 6 0 1.757729 -0.187352 -0.091897 7 1 0 -2.436743 -0.346665 0.729600 8 1 0 -1.252897 -1.486536 -1.067298 9 1 0 1.252897 1.486536 1.067298 10 1 0 1.705421 -1.246609 -0.271367 11 1 0 2.436743 0.346665 -0.729600 12 1 0 -1.705421 1.246609 0.271367 13 1 0 -0.458243 -0.364693 -3.012061 14 1 0 -0.551356 1.279258 -2.207730 15 1 0 0.551356 -1.279258 2.207730 16 1 0 0.458243 0.364693 3.012061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382762 0.000000 3 C 2.475929 1.377273 0.000000 4 C 3.199740 3.686818 4.494940 0.000000 5 C 3.121146 3.282458 3.686818 1.377273 0.000000 6 C 3.540146 3.121146 3.199740 2.475929 1.382762 7 H 1.073732 2.144967 3.409327 3.414550 3.737219 8 H 2.097735 1.079121 2.089597 3.946284 3.749679 9 H 3.420988 3.749679 3.946284 2.089597 1.079121 10 H 3.765849 3.127628 3.355480 2.813408 2.162748 11 H 4.277130 3.737219 3.414550 3.409327 2.144967 12 H 1.075626 2.162748 2.813408 3.355480 3.127628 13 H 3.409981 2.121085 1.073843 5.270683 4.440637 14 H 2.817069 2.161739 1.074360 4.751539 3.787253 15 H 3.458262 3.787253 4.751539 1.074360 2.161739 16 H 3.670060 4.440637 5.270683 1.073843 2.121085 6 7 8 9 10 6 C 0.000000 7 H 4.277130 0.000000 8 H 3.420988 2.435086 0.000000 9 H 2.097735 4.133777 4.435613 0.000000 10 H 1.075626 4.355383 3.072900 3.076831 0.000000 11 H 1.073732 5.134281 4.133777 2.435086 1.811997 12 H 3.765849 1.811997 3.076831 3.072900 4.259641 13 H 3.670060 4.232590 2.381619 4.795437 3.601474 14 H 3.458262 3.850483 3.072843 3.744877 3.901609 15 H 2.817069 3.461696 3.744877 3.072843 2.734749 16 H 3.409981 3.754544 4.795437 2.381619 3.864278 11 12 13 14 15 11 H 0.000000 12 H 4.355383 0.000000 13 H 3.754544 3.864278 0.000000 14 H 3.461696 2.734749 1.832538 0.000000 15 H 3.850483 3.901609 5.394621 5.220945 0.000000 16 H 4.232590 3.601474 6.136936 5.394621 1.832538 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757729 0.187352 0.091897 2 6 0 -1.210993 -0.408891 -1.029532 3 6 0 -0.672990 0.214383 -2.133599 4 6 0 0.672990 -0.214383 2.133599 5 6 0 1.210993 0.408891 1.029532 6 6 0 1.757729 -0.187352 -0.091897 7 1 0 -2.436743 -0.346665 0.729600 8 1 0 -1.252897 -1.486536 -1.067298 9 1 0 1.252897 1.486536 1.067298 10 1 0 1.705421 -1.246609 -0.271367 11 1 0 2.436743 0.346665 -0.729600 12 1 0 -1.705421 1.246609 0.271367 13 1 0 -0.458243 -0.364693 -3.012061 14 1 0 -0.551356 1.279258 -2.207730 15 1 0 0.551356 -1.279258 2.207730 16 1 0 0.458243 0.364693 3.012061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7375325 2.1342599 1.6366898 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.18681 -11.18681 -11.17018 -11.17005 -11.16275 Alpha occ. eigenvalues -- -11.16272 -1.06562 -1.05490 -0.91313 -0.90384 Alpha occ. eigenvalues -- -0.75205 -0.74939 -0.64749 -0.64691 -0.60230 Alpha occ. eigenvalues -- -0.59954 -0.53365 -0.53352 -0.50193 -0.49463 Alpha occ. eigenvalues -- -0.43371 -0.36158 -0.19730 Alpha virt. eigenvalues -- 0.01724 0.23073 0.24522 0.28512 0.29092 Alpha virt. eigenvalues -- 0.31612 0.32835 0.33147 0.34887 0.37940 Alpha virt. eigenvalues -- 0.38225 0.39458 0.41238 0.53795 0.53974 Alpha virt. eigenvalues -- 0.60000 0.60265 0.85701 0.86606 0.89628 Alpha virt. eigenvalues -- 0.92695 0.93477 0.96889 1.03703 1.04442 Alpha virt. eigenvalues -- 1.04819 1.08196 1.10299 1.10797 1.12520 Alpha virt. eigenvalues -- 1.13324 1.24497 1.28659 1.30658 1.31769 Alpha virt. eigenvalues -- 1.34646 1.35286 1.37421 1.39145 1.41764 Alpha virt. eigenvalues -- 1.42544 1.53092 1.54210 1.59619 1.70097 Alpha virt. eigenvalues -- 1.72017 1.78954 1.82752 1.93858 2.11625 Alpha virt. eigenvalues -- 2.18096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.298683 0.436231 -0.086547 0.043463 -0.007792 -0.016029 2 C 0.436231 5.191136 0.438483 -0.000532 -0.008412 -0.007792 3 C -0.086547 0.438483 5.269901 -0.000744 -0.000532 0.043463 4 C 0.043463 -0.000532 -0.000744 5.269901 0.438483 -0.086547 5 C -0.007792 -0.008412 -0.000532 0.438483 5.191136 0.436231 6 C -0.016029 -0.007792 0.043463 -0.086547 0.436231 5.298683 7 H 0.392846 -0.047786 0.002088 -0.000022 -0.000059 0.000014 8 H -0.039054 0.402311 -0.044306 -0.000039 0.000076 0.000337 9 H 0.000337 0.000076 -0.000039 -0.044306 0.402311 -0.039054 10 H 0.000147 0.000198 -0.000219 0.000965 -0.050591 0.394719 11 H 0.000014 -0.000059 -0.000022 0.002088 -0.047786 0.392846 12 H 0.394719 -0.050591 0.000965 -0.000219 0.000198 0.000147 13 H 0.002271 -0.049848 0.389351 -0.000002 0.000004 0.000475 14 H 0.001345 -0.045417 0.389600 0.000001 0.000043 0.000056 15 H 0.000056 0.000043 0.000001 0.389600 -0.045417 0.001345 16 H 0.000475 0.000004 -0.000002 0.389351 -0.049848 0.002271 7 8 9 10 11 12 1 C 0.392846 -0.039054 0.000337 0.000147 0.000014 0.394719 2 C -0.047786 0.402311 0.000076 0.000198 -0.000059 -0.050591 3 C 0.002088 -0.044306 -0.000039 -0.000219 -0.000022 0.000965 4 C -0.000022 -0.000039 -0.044306 0.000965 0.002088 -0.000219 5 C -0.000059 0.000076 0.402311 -0.050591 -0.047786 0.000198 6 C 0.000014 0.000337 -0.039054 0.394719 0.392846 0.000147 7 H 0.469143 -0.001838 -0.000001 0.000000 0.000000 -0.024093 8 H -0.001838 0.459085 0.000003 0.000154 -0.000001 0.002029 9 H -0.000001 0.000003 0.459085 0.002029 -0.001838 0.000154 10 H 0.000000 0.000154 0.002029 0.471108 -0.024093 0.000002 11 H 0.000000 -0.000001 -0.001838 -0.024093 0.469143 0.000000 12 H -0.024093 0.002029 0.000154 0.000002 0.000000 0.471108 13 H -0.000051 -0.001691 0.000000 -0.000001 -0.000002 0.000009 14 H -0.000001 0.001934 0.000019 0.000004 0.000036 0.001304 15 H 0.000036 0.000019 0.001934 0.001304 -0.000001 0.000004 16 H -0.000002 0.000000 -0.001691 0.000009 -0.000051 -0.000001 13 14 15 16 1 C 0.002271 0.001345 0.000056 0.000475 2 C -0.049848 -0.045417 0.000043 0.000004 3 C 0.389351 0.389600 0.000001 -0.000002 4 C -0.000002 0.000001 0.389600 0.389351 5 C 0.000004 0.000043 -0.045417 -0.049848 6 C 0.000475 0.000056 0.001345 0.002271 7 H -0.000051 -0.000001 0.000036 -0.000002 8 H -0.001691 0.001934 0.000019 0.000000 9 H 0.000000 0.000019 0.001934 -0.001691 10 H -0.000001 0.000004 0.001304 0.000009 11 H -0.000002 0.000036 -0.000001 -0.000051 12 H 0.000009 0.001304 0.000004 -0.000001 13 H 0.458690 -0.020951 0.000000 0.000000 14 H -0.020951 0.448098 0.000000 0.000000 15 H 0.000000 0.000000 0.448098 -0.020951 16 H 0.000000 0.000000 -0.020951 0.458690 Mulliken atomic charges: 1 1 C -0.421164 2 C -0.258043 3 C -0.401441 4 C -0.401441 5 C -0.258043 6 C -0.421164 7 H 0.209727 8 H 0.220980 9 H 0.220980 10 H 0.204265 11 H 0.209727 12 H 0.204265 13 H 0.221747 14 H 0.223929 15 H 0.223929 16 H 0.221747 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007172 2 C -0.037063 3 C 0.044235 4 C 0.044235 5 C -0.037063 6 C -0.007172 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 781.0475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6261 YY= -35.5853 ZZ= -35.2906 XY= 0.7845 XZ= -2.1348 YZ= 0.2176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7921 YY= 2.2487 ZZ= 2.5434 XY= 0.7845 XZ= -2.1348 YZ= 0.2176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -487.2781 YYYY= -88.7369 ZZZZ= -483.1596 XXXY= 7.4921 XXXZ= -121.8182 YYYX= -0.6505 YYYZ= -0.3528 ZZZX= -92.0028 ZZZY= 6.1748 XXYY= -89.8206 XXZZ= -181.3785 YYZZ= -96.5275 XXYZ= 1.1270 YYXZ= -27.6953 ZZXY= 1.7758 N-N= 2.083056448150D+02 E-N=-9.543986846417D+02 KE= 2.308080275327D+02 Symmetry AG KE= 1.141997481177D+02 Symmetry AU KE= 1.166082794151D+02 A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Mon Dec 12 19:17:20 2011. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1