Entering Link 1 = C:\G09W\l1.exe PID= 744. 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 15-Feb-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\nfs08\Y3 Computational\Module3\Part1\Cope\boat2_QST2.c hk ----------------------------------------------------------- # opt=(calcfc,qst2,noeigen) freq hf/3-21g geom=connectivity ----------------------------------------------------------- 1/5=1,10=4,11=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=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=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; ----------- boat_2_QST2 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.22747 2.05198 -1.7801 C -0.32977 1.11533 -1.5586 C -0.51147 -0.04555 -0.61202 C 0.57631 0.29391 0.44294 C 1.12509 1.56934 -0.14764 C 1.03225 2.75721 0.41147 H -1.04225 2.86609 -2.45468 H 0.62168 1.15932 -2.06121 H 1.60783 1.46702 -1.10488 H 0.558 2.89903 1.36532 H 1.42837 3.63715 -0.05855 H -2.18762 2.04212 -1.29756 H -0.31677 -1.00466 -1.08175 H -1.50575 -0.08542 -0.18012 H 0.15888 0.43406 1.43432 H 1.3207 -0.49368 0.50637 ---------- QST2_boat2 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.58697 0.29723 0.45328 C 1.13575 1.57267 -0.1373 C 1.04291 2.76053 0.42181 C -1.21681 2.05531 -1.76976 C -0.31911 1.11866 -1.54826 C -0.50081 -0.04223 -0.60168 H 1.33136 -0.49036 0.51671 H 1.61849 1.47035 -1.09454 H 0.63234 1.16265 -2.05087 H -1.49509 -0.0821 -0.16978 H -0.30611 -1.00134 -1.07141 H 0.16954 0.43739 1.44466 H 1.43903 3.64048 -0.04821 H 0.56866 2.90236 1.37565 H -2.17696 2.04544 -1.28722 H -1.03159 2.86941 -2.44434 Iteration 1 RMS(Cart)= 0.08481578 RMS(Int)= 0.22000040 Iteration 2 RMS(Cart)= 0.05233764 RMS(Int)= 0.15821433 Iteration 3 RMS(Cart)= 0.05585418 RMS(Int)= 0.10819586 Iteration 4 RMS(Cart)= 0.05795808 RMS(Int)= 0.06619849 Iteration 5 RMS(Cart)= 0.05010630 RMS(Int)= 0.03191145 Iteration 6 RMS(Cart)= 0.03663202 RMS(Int)= 0.01693744 Iteration 7 RMS(Cart)= 0.00063837 RMS(Int)= 0.01693349 Iteration 8 RMS(Cart)= 0.00000188 RMS(Int)= 0.01693349 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01693349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 1.3161 1.5089 calculate D2E/DX2 analyti! ! R2 R(1,7) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.0797 1.0746 1.0848 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.4125 1.5089 1.3161 calculate D2E/DX2 analyti! ! R5 R(2,8) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R6 R(3,4) 2.3894 1.5529 3.2259 calculate D2E/DX2 analyti! ! R7 R(3,13) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R8 R(3,14) 1.0797 1.0848 1.0746 calculate D2E/DX2 analyti! ! R9 R(4,5) 1.4125 1.5089 1.3161 calculate D2E/DX2 analyti! ! R10 R(4,15) 1.0797 1.0848 1.0746 calculate D2E/DX2 analyti! ! R11 R(4,16) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.4125 1.3161 1.5089 calculate D2E/DX2 analyti! ! R13 R(5,9) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R14 R(6,10) 1.0797 1.0746 1.0848 calculate D2E/DX2 analyti! ! R15 R(6,11) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! R16 R(1,6) 2.3894 3.2259 1.5529 calculate D2E/DX2 analyti! ! A1 A(2,1,7) 120.4532 121.8593 112.752 calculate D2E/DX2 analyti! ! A2 A(2,1,12) 119.4379 121.8234 112.858 calculate D2E/DX2 analyti! ! A3 A(7,1,12) 113.5853 116.317 107.7106 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 124.7771 124.8184 124.8184 calculate D2E/DX2 analyti! ! A5 A(1,2,8) 117.6082 119.6678 115.5068 calculate D2E/DX2 analyti! ! A6 A(3,2,8) 117.6072 115.5058 119.6668 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 82.1896 100.0 64.12 calculate D2E/DX2 analyti! ! A8 A(2,3,13) 120.4523 112.7494 121.8597 calculate D2E/DX2 analyti! ! A9 A(2,3,14) 119.4383 112.8571 121.8229 calculate D2E/DX2 analyti! ! A10 A(4,3,13) 103.7867 111.19 98.0619 calculate D2E/DX2 analyti! ! A11 A(4,3,14) 110.0866 112.3094 108.8276 calculate D2E/DX2 analyti! ! A12 A(13,3,14) 113.586 107.7102 116.3172 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 82.188 100.0 64.117 calculate D2E/DX2 analyti! ! A14 A(3,4,15) 110.0882 112.3064 108.8333 calculate D2E/DX2 analyti! ! A15 A(3,4,16) 103.787 111.1888 98.0634 calculate D2E/DX2 analyti! ! A16 A(5,4,15) 119.4379 112.858 121.8234 calculate D2E/DX2 analyti! ! A17 A(5,4,16) 120.4532 112.752 121.8593 calculate D2E/DX2 analyti! ! A18 A(15,4,16) 113.5853 107.7106 116.317 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 124.7771 124.8184 124.8184 calculate D2E/DX2 analyti! ! A20 A(4,5,9) 117.6082 115.5068 119.6678 calculate D2E/DX2 analyti! ! A21 A(6,5,9) 117.6072 119.6668 115.5058 calculate D2E/DX2 analyti! ! A22 A(5,6,10) 119.4383 121.8229 112.8571 calculate D2E/DX2 analyti! ! A23 A(5,6,11) 120.4523 121.8597 112.7494 calculate D2E/DX2 analyti! ! A24 A(10,6,11) 113.586 116.3172 107.7102 calculate D2E/DX2 analyti! ! A25 A(2,1,6) 82.188 64.117 100.0 calculate D2E/DX2 analyti! ! A26 A(6,1,7) 103.787 98.0634 111.1888 calculate D2E/DX2 analyti! ! A27 A(6,1,12) 110.0882 108.8333 112.3064 calculate D2E/DX2 analyti! ! A28 A(1,6,5) 82.1896 64.12 100.0 calculate D2E/DX2 analyti! ! A29 A(1,6,10) 110.0866 108.8276 112.3094 calculate D2E/DX2 analyti! ! A30 A(1,6,11) 103.7867 98.0619 111.19 calculate D2E/DX2 analyti! ! D1 D(7,1,2,3) -153.3533 179.1001 -127.1804 calculate D2E/DX2 analyti! ! D2 D(7,1,2,8) 27.6731 0.1791 53.8559 calculate D2E/DX2 analyti! ! D3 D(12,1,2,3) -3.4979 -1.0844 -4.8514 calculate D2E/DX2 analyti! ! D4 D(12,1,2,8) 177.5285 179.9946 176.1849 calculate D2E/DX2 analyti! ! D5 D(1,2,3,4) -105.2058 -114.6654 -95.8724 calculate D2E/DX2 analyti! ! D6 D(1,2,3,13) 153.3516 127.1745 -179.0971 calculate D2E/DX2 analyti! ! D7 D(1,2,3,14) 3.4958 4.8488 1.0821 calculate D2E/DX2 analyti! ! D8 D(8,2,3,4) 73.7679 64.2959 83.0512 calculate D2E/DX2 analyti! ! D9 D(8,2,3,13) -27.6748 -53.8643 -0.1735 calculate D2E/DX2 analyti! ! D10 D(8,2,3,14) -177.5306 -176.1899 -179.9942 calculate D2E/DX2 analyti! ! D11 D(2,3,4,5) 0.0 0.0 0.0003 calculate D2E/DX2 analyti! ! D12 D(2,3,4,15) 118.5577 119.9131 116.9853 calculate D2E/DX2 analyti! ! D13 D(2,3,4,16) -119.5441 -119.3101 -121.5877 calculate D2E/DX2 analyti! ! D14 D(13,3,4,5) 119.5435 119.3076 121.589 calculate D2E/DX2 analyti! ! D15 D(13,3,4,15) -121.8988 -120.7793 -121.4261 calculate D2E/DX2 analyti! ! D16 D(13,3,4,16) -0.0006 -0.0025 0.001 calculate D2E/DX2 analyti! ! D17 D(14,3,4,5) -118.5585 -119.9133 -116.9866 calculate D2E/DX2 analyti! ! D18 D(14,3,4,15) -0.0008 -0.0002 -0.0016 calculate D2E/DX2 analyti! ! D19 D(14,3,4,16) 121.8973 120.7766 121.4254 calculate D2E/DX2 analyti! ! D20 D(3,4,5,6) 105.2047 114.6597 95.8754 calculate D2E/DX2 analyti! ! D21 D(3,4,5,9) -73.769 -64.304 -83.0457 calculate D2E/DX2 analyti! ! D22 D(15,4,5,6) -3.4979 -4.8514 -1.0844 calculate D2E/DX2 analyti! ! D23 D(15,4,5,9) 177.5285 176.1849 179.9946 calculate D2E/DX2 analyti! ! D24 D(16,4,5,6) -153.3533 -127.1804 179.1001 calculate D2E/DX2 analyti! ! D25 D(16,4,5,9) 27.6731 53.8559 0.1791 calculate D2E/DX2 analyti! ! D26 D(4,5,6,10) 3.4958 1.0821 4.8488 calculate D2E/DX2 analyti! ! D27 D(4,5,6,11) 153.3516 -179.0971 127.1745 calculate D2E/DX2 analyti! ! D28 D(9,5,6,10) -177.5306 -179.9942 -176.1899 calculate D2E/DX2 analyti! ! D29 D(9,5,6,11) -27.6748 -0.1735 -53.8643 calculate D2E/DX2 analyti! ! D30 D(6,1,2,3) 105.2047 95.8754 114.6597 calculate D2E/DX2 analyti! ! D31 D(6,1,2,8) -73.769 -83.0457 -64.304 calculate D2E/DX2 analyti! ! D32 D(2,1,6,5) 0.0 0.0003 0.0 calculate D2E/DX2 analyti! ! D33 D(2,1,6,10) -118.5585 -116.9866 -119.9133 calculate D2E/DX2 analyti! ! D34 D(2,1,6,11) 119.5435 121.589 119.3076 calculate D2E/DX2 analyti! ! D35 D(7,1,6,5) -119.5441 -121.5877 -119.3101 calculate D2E/DX2 analyti! ! D36 D(7,1,6,10) 121.8973 121.4254 120.7766 calculate D2E/DX2 analyti! ! D37 D(7,1,6,11) -0.0006 0.001 -0.0025 calculate D2E/DX2 analyti! ! D38 D(12,1,6,5) 118.5577 116.9853 119.9131 calculate D2E/DX2 analyti! ! D39 D(12,1,6,10) -0.0008 -0.0016 -0.0002 calculate D2E/DX2 analyti! ! D40 D(12,1,6,11) -121.8988 -121.4261 -120.7793 calculate D2E/DX2 analyti! ! D41 D(4,5,6,1) -105.2058 -95.8724 -114.6654 calculate D2E/DX2 analyti! ! D42 D(9,5,6,1) 73.7679 83.0512 64.2959 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993611 2.262542 -1.473322 2 6 0 -0.303080 1.030776 -1.506348 3 6 0 -0.767668 -0.169187 -0.923745 4 6 0 0.906061 0.353152 0.699537 5 6 0 1.101701 1.469175 -0.143901 6 6 0 0.680111 2.784881 0.149968 7 1 0 -0.838521 2.997657 -2.248434 8 1 0 0.654815 1.008645 -1.998039 9 1 0 1.594327 1.301854 -1.086840 10 1 0 0.219232 2.993876 1.103734 11 1 0 1.195600 3.632464 -0.275618 12 1 0 -1.973993 2.309390 -1.023418 13 1 0 -0.455489 -1.124870 -1.316760 14 1 0 -1.741677 -0.190772 -0.458343 15 1 0 0.451573 0.493711 1.668785 16 1 0 1.578627 -0.490063 0.656061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412505 0.000000 3 C 2.503276 1.412508 0.000000 4 C 3.460613 2.605211 2.389404 0.000000 5 C 2.605211 2.005459 2.605174 1.412505 0.000000 6 C 2.389404 2.605174 3.460555 2.503276 1.412508 7 H 1.079466 2.169335 3.433471 4.327529 3.244962 8 H 2.136561 1.076946 2.136552 2.787420 1.962045 9 H 2.787420 1.962045 2.787398 2.136561 1.076946 10 H 2.940588 3.307431 3.884535 2.758357 2.158717 11 H 2.846721 3.244921 4.327475 3.433460 2.169328 12 H 1.079703 2.158710 2.758350 3.884605 3.307478 13 H 3.433460 2.169328 1.079466 2.846721 3.244921 14 H 2.758357 2.158717 1.079703 2.940588 3.307431 15 H 3.884605 3.307478 2.940611 1.079703 2.158710 16 H 4.327529 3.244962 2.846726 1.079466 2.169335 6 7 8 9 10 6 C 0.000000 7 H 2.846726 0.000000 8 H 2.787398 2.499784 0.000000 9 H 2.136552 3.184933 1.341244 0.000000 10 H 1.079703 3.515094 3.708351 3.090702 0.000000 11 H 1.079466 2.903899 3.184902 2.499761 1.806572 12 H 2.940611 1.806564 3.090705 3.708377 3.131060 13 H 4.327475 4.243815 2.499761 3.184902 4.824740 14 H 3.884535 3.766457 3.090702 3.708351 4.053052 15 H 2.758350 4.824800 3.708377 3.090705 2.573731 16 H 3.433471 5.142265 3.184933 2.499784 3.766457 11 12 13 14 15 11 H 0.000000 12 H 3.515117 0.000000 13 H 5.142207 3.766437 0.000000 14 H 4.824740 2.573731 1.806572 0.000000 15 H 3.766437 4.053149 3.515117 3.131060 0.000000 16 H 4.243815 4.824800 2.903899 3.515094 1.806564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251638 1.194723 -0.197732 2 6 0 -0.000003 1.002729 0.428145 3 6 0 1.251638 1.194681 -0.197737 4 6 0 1.251638 -1.194723 -0.197732 5 6 0 0.000003 -1.002729 0.428145 6 6 0 -1.251638 -1.194681 -0.197737 7 1 0 -2.121910 1.451972 0.386816 8 1 0 0.000002 0.670622 1.452604 9 1 0 -0.000002 -0.670622 1.452604 10 1 0 -1.286873 -1.565492 -1.211155 11 1 0 -2.121905 -1.451927 0.386820 12 1 0 -1.286858 1.565567 -1.211138 13 1 0 2.121905 1.451927 0.386820 14 1 0 1.286873 1.565492 -1.211155 15 1 0 1.286858 -1.565567 -1.211138 16 1 0 2.121910 -1.451972 0.386816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3169870 3.9185284 2.3844136 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5796618470 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.442812150 A.U. after 11 cycles Convg = 0.3709D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652460. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 24 vectors produced by pass 0 Test12= 4.34D-11 3.70D-07 XBig12= 9.44D-02 1.70D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-11 3.70D-07 XBig12= 5.88D-03 3.01D-02. 24 vectors produced by pass 2 Test12= 4.34D-11 3.70D-07 XBig12= 9.17D-05 2.57D-03. 24 vectors produced by pass 3 Test12= 4.34D-11 3.70D-07 XBig12= 1.26D-06 2.15D-04. 24 vectors produced by pass 4 Test12= 4.34D-11 3.70D-07 XBig12= 1.64D-08 2.33D-05. 7 vectors produced by pass 5 Test12= 4.34D-11 3.70D-07 XBig12= 1.47D-10 2.47D-06. Inverted reduced A of dimension 127 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17340 -11.17234 -11.17150 -11.17108 -11.17058 Alpha occ. eigenvalues -- -11.17031 -1.10980 -1.01755 -0.92858 -0.87977 Alpha occ. eigenvalues -- -0.81918 -0.71517 -0.66627 -0.61343 -0.60489 Alpha occ. eigenvalues -- -0.56937 -0.53890 -0.53813 -0.51161 -0.49308 Alpha occ. eigenvalues -- -0.45415 -0.27059 -0.24889 Alpha virt. eigenvalues -- 0.10725 0.11349 0.24322 0.29531 0.31165 Alpha virt. eigenvalues -- 0.31966 0.34949 0.35068 0.36364 0.36567 Alpha virt. eigenvalues -- 0.37153 0.39873 0.48490 0.50255 0.54409 Alpha virt. eigenvalues -- 0.57974 0.62471 0.82476 0.85915 0.95253 Alpha virt. eigenvalues -- 0.96752 0.98255 1.02408 1.02929 1.03735 Alpha virt. eigenvalues -- 1.04898 1.06996 1.10981 1.16310 1.23470 Alpha virt. eigenvalues -- 1.25119 1.25137 1.26116 1.31591 1.32219 Alpha virt. eigenvalues -- 1.36003 1.36204 1.36923 1.37622 1.38153 Alpha virt. eigenvalues -- 1.45307 1.45421 1.60311 1.62380 1.77641 Alpha virt. eigenvalues -- 1.78658 1.79193 2.06669 2.13640 2.38496 Alpha virt. eigenvalues -- 3.02256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268628 0.469860 -0.075071 -0.004828 -0.061410 0.031997 2 C 0.469860 5.846540 0.469857 -0.061410 -0.501887 -0.061413 3 C -0.075071 0.469857 5.268644 0.031997 -0.061413 -0.004830 4 C -0.004828 -0.061410 0.031997 5.268628 0.469860 -0.075071 5 C -0.061410 -0.501887 -0.061413 0.469860 5.846540 0.469857 6 C 0.031997 -0.061413 -0.004830 -0.075071 0.469857 5.268644 7 H 0.391525 -0.048744 0.002045 -0.000019 0.000564 -0.001846 8 H -0.044270 0.419892 -0.044272 0.001594 -0.038625 0.001594 9 H 0.001594 -0.038625 0.001594 -0.044270 0.419892 -0.044272 10 H -0.001027 0.001205 0.000146 0.000212 -0.052637 0.395338 11 H -0.001846 0.000564 -0.000019 0.002045 -0.048746 0.391525 12 H 0.395338 -0.052638 0.000212 0.000146 0.001205 -0.001027 13 H 0.002045 -0.048746 0.391525 -0.001846 0.000564 -0.000019 14 H 0.000212 -0.052637 0.395338 -0.001027 0.001205 0.000146 15 H 0.000146 0.001205 -0.001027 0.395338 -0.052638 0.000212 16 H -0.000019 0.000564 -0.001846 0.391525 -0.048744 0.002045 7 8 9 10 11 12 1 C 0.391525 -0.044270 0.001594 -0.001027 -0.001846 0.395338 2 C -0.048744 0.419892 -0.038625 0.001205 0.000564 -0.052638 3 C 0.002045 -0.044272 0.001594 0.000146 -0.000019 0.000212 4 C -0.000019 0.001594 -0.044270 0.000212 0.002045 0.000146 5 C 0.000564 -0.038625 0.419892 -0.052637 -0.048746 0.001205 6 C -0.001846 0.001594 -0.044272 0.395338 0.391525 -0.001027 7 H 0.468053 -0.001322 0.000112 0.000005 -0.000129 -0.025690 8 H -0.001322 0.482046 -0.020276 -0.000068 0.000112 0.002058 9 H 0.000112 -0.020276 0.482046 0.002058 -0.001322 -0.000068 10 H 0.000005 -0.000068 0.002058 0.470233 -0.025689 -0.000146 11 H -0.000129 0.000112 -0.001322 -0.025689 0.468053 0.000005 12 H -0.025690 0.002058 -0.000068 -0.000146 0.000005 0.470234 13 H -0.000051 -0.001322 0.000112 0.000001 -0.000001 0.000011 14 H 0.000011 0.002058 -0.000068 -0.000015 0.000001 0.001567 15 H 0.000001 -0.000068 0.002058 0.001567 0.000011 -0.000015 16 H -0.000001 0.000112 -0.001322 0.000011 -0.000051 0.000001 13 14 15 16 1 C 0.002045 0.000212 0.000146 -0.000019 2 C -0.048746 -0.052637 0.001205 0.000564 3 C 0.391525 0.395338 -0.001027 -0.001846 4 C -0.001846 -0.001027 0.395338 0.391525 5 C 0.000564 0.001205 -0.052638 -0.048744 6 C -0.000019 0.000146 0.000212 0.002045 7 H -0.000051 0.000011 0.000001 -0.000001 8 H -0.001322 0.002058 -0.000068 0.000112 9 H 0.000112 -0.000068 0.002058 -0.001322 10 H 0.000001 -0.000015 0.001567 0.000011 11 H -0.000001 0.000001 0.000011 -0.000051 12 H 0.000011 0.001567 -0.000015 0.000001 13 H 0.468053 -0.025689 0.000005 -0.000129 14 H -0.025689 0.470233 -0.000146 0.000005 15 H 0.000005 -0.000146 0.470234 -0.025690 16 H -0.000129 0.000005 -0.025690 0.468053 Mulliken atomic charges: 1 1 C -0.372873 2 C -0.343588 3 C -0.372881 4 C -0.372873 5 C -0.343588 6 C -0.372881 7 H 0.215487 8 H 0.240756 9 H 0.240756 10 H 0.208806 11 H 0.215486 12 H 0.208807 13 H 0.215486 14 H 0.208806 15 H 0.208807 16 H 0.215487 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051420 2 C -0.102832 3 C 0.051411 4 C 0.051420 5 C -0.102832 6 C 0.051411 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -1.031043 2 C -0.368337 3 C -1.031051 4 C -1.031043 5 C -0.368337 6 C -1.031051 7 H 0.569377 8 H 0.362106 9 H 0.362106 10 H 0.464785 11 H 0.569371 12 H 0.464793 13 H 0.569371 14 H 0.464785 15 H 0.464793 16 H 0.569377 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003126 2 C -0.006231 3 C 0.003104 4 C 0.003126 5 C -0.006231 6 C 0.003104 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 592.0662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3218 Tot= 0.3218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8487 YY= -43.1669 ZZ= -36.6162 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0285 YY= -4.2896 ZZ= 2.2611 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1972 XYY= 0.0000 XXY= 0.0000 XXZ= 2.9519 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.9794 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.6653 YYYY= -413.2095 ZZZZ= -91.0907 XXXY= 0.0017 XXXZ= 0.0000 YYYX= 0.0008 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.5184 XXZZ= -71.5622 YYZZ= -74.7518 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0009 N-N= 2.285796618470D+02 E-N=-9.951131211247D+02 KE= 2.310853427019D+02 Symmetry A KE= 1.137379958297D+02 Symmetry B KE= 1.173473468723D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 105.849 -0.001 68.718 0.000 0.000 48.335 Calling FoFJK, ICntrl= 100147 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 0.009245271 -0.043512099 -0.007120779 2 6 -0.134931864 -0.032910196 -0.090146226 3 6 0.001745571 0.037191893 -0.025360859 4 6 0.012777950 0.040635662 -0.014661183 5 6 0.093358735 0.038340033 0.131263931 6 6 0.020277522 -0.040068314 0.003579024 7 1 0.012414348 0.001216891 0.010154231 8 1 -0.042820928 -0.010904269 -0.030652698 9 1 0.031714833 0.012354828 0.041637128 10 1 -0.003754618 -0.004868128 -0.005272207 11 1 -0.009806565 -0.005717139 -0.011395344 12 1 0.006439128 -0.001686181 0.004616168 13 1 0.012022463 0.005427722 0.009203720 14 1 0.005855243 0.004593767 0.003194594 15 1 -0.004340404 0.001412068 -0.006691901 16 1 -0.010196685 -0.001506538 -0.012347600 ------------------------------------------------------------------- Cartesian Forces: Max 0.134931864 RMS 0.038196703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092815861 RMS 0.031517287 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 -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.14452 -0.04541 -0.03398 -0.02172 0.01294 Eigenvalues --- 0.01371 0.01700 0.02439 0.02492 0.02618 Eigenvalues --- 0.02788 0.02819 0.03146 0.03208 0.03366 Eigenvalues --- 0.05662 0.05916 0.06102 0.06136 0.06144 Eigenvalues --- 0.07091 0.07434 0.07507 0.12894 0.13484 Eigenvalues --- 0.13709 0.13896 0.25859 0.35869 0.36377 Eigenvalues --- 0.37686 0.38059 0.38200 0.38243 0.38488 Eigenvalues --- 0.38750 0.38896 0.38898 0.38929 0.41066 Eigenvalues --- 0.45420 0.683631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D6 D27 D24 1 0.57358 -0.57358 0.16964 -0.16964 -0.16961 D1 D29 D9 D2 D25 1 0.16961 -0.16953 0.16953 0.16948 -0.16948 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06610 0.06610 0.00000 -0.14452 2 R2 0.00417 0.00417 0.00000 -0.04541 3 R3 0.00346 0.00346 -0.01706 -0.03398 4 R4 -0.06611 -0.06611 0.00000 -0.02172 5 R5 0.00000 0.00000 0.00000 0.01294 6 R6 0.57358 0.57358 0.00000 0.01371 7 R7 -0.00417 -0.00417 0.00000 0.01700 8 R8 -0.00346 -0.00346 -0.00717 0.02439 9 R9 -0.06610 -0.06610 0.00000 0.02492 10 R10 -0.00346 -0.00346 0.00000 0.02618 11 R11 -0.00417 -0.00417 0.00000 0.02788 12 R12 0.06611 0.06611 0.00000 0.02819 13 R13 0.00000 0.00000 0.01556 0.03146 14 R14 0.00346 0.00346 0.00000 0.03208 15 R15 0.00417 0.00417 -0.00001 0.03366 16 R16 -0.57358 -0.57358 0.00000 0.05662 17 A1 -0.02821 -0.02821 0.00000 0.05916 18 A2 -0.02758 -0.02758 0.00666 0.06102 19 A3 -0.02613 -0.02613 0.00106 0.06136 20 A4 0.00000 0.00000 0.00000 0.06144 21 A5 -0.01310 -0.01310 0.00000 0.07091 22 A6 0.01310 0.01310 0.00000 0.07434 23 A7 -0.11184 -0.11184 -0.00464 0.07507 24 A8 0.02822 0.02822 0.00000 0.12894 25 A9 0.02758 0.02758 0.00000 0.13484 26 A10 -0.04189 -0.04189 0.00000 0.13709 27 A11 -0.00832 -0.00832 -0.01658 0.13896 28 A12 0.02613 0.02613 0.00000 0.25859 29 A13 -0.11185 -0.11185 0.00000 0.35869 30 A14 -0.00830 -0.00830 0.02457 0.36377 31 A15 -0.04188 -0.04188 0.00000 0.37686 32 A16 0.02758 0.02758 0.00000 0.38059 33 A17 0.02821 0.02821 0.00000 0.38200 34 A18 0.02613 0.02613 0.00000 0.38243 35 A19 0.00000 0.00000 -0.00146 0.38488 36 A20 0.01310 0.01310 0.00000 0.38750 37 A21 -0.01310 -0.01310 -0.00165 0.38896 38 A22 -0.02758 -0.02758 -0.00005 0.38898 39 A23 -0.02822 -0.02822 0.00000 0.38929 40 A24 -0.02613 -0.02613 0.00000 0.41066 41 A25 0.11185 0.11185 -0.02198 0.45420 42 A26 0.04188 0.04188 0.14084 0.68363 43 A27 0.00830 0.00830 0.000001000.00000 44 A28 0.11184 0.11184 0.000001000.00000 45 A29 0.00832 0.00832 0.000001000.00000 46 A30 0.04189 0.04189 0.000001000.00000 47 D1 0.16961 0.16961 0.000001000.00000 48 D2 0.16948 0.16948 0.000001000.00000 49 D3 -0.01327 -0.01327 0.000001000.00000 50 D4 -0.01340 -0.01340 0.000001000.00000 51 D5 0.05647 0.05647 0.000001000.00000 52 D6 0.16964 0.16964 0.000001000.00000 53 D7 -0.01327 -0.01327 0.000001000.00000 54 D8 0.05635 0.05635 0.000001000.00000 55 D9 0.16953 0.16953 0.000001000.00000 56 D10 -0.01338 -0.01338 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00918 -0.00918 0.000001000.00000 59 D13 -0.00698 -0.00698 0.000001000.00000 60 D14 0.00699 0.00699 0.000001000.00000 61 D15 -0.00219 -0.00219 0.000001000.00000 62 D16 0.00001 0.00001 0.000001000.00000 63 D17 0.00918 0.00918 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00220 0.00220 0.000001000.00000 66 D20 -0.05644 -0.05644 0.000001000.00000 67 D21 -0.05631 -0.05631 0.000001000.00000 68 D22 0.01327 0.01327 0.000001000.00000 69 D23 0.01340 0.01340 0.000001000.00000 70 D24 -0.16961 -0.16961 0.000001000.00000 71 D25 -0.16948 -0.16948 0.000001000.00000 72 D26 0.01327 0.01327 0.000001000.00000 73 D27 -0.16964 -0.16964 0.000001000.00000 74 D28 0.01338 0.01338 0.000001000.00000 75 D29 -0.16953 -0.16953 0.000001000.00000 76 D30 0.05644 0.05644 0.000001000.00000 77 D31 0.05631 0.05631 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00918 -0.00918 0.000001000.00000 80 D34 -0.00699 -0.00699 0.000001000.00000 81 D35 0.00698 0.00698 0.000001000.00000 82 D36 -0.00220 -0.00220 0.000001000.00000 83 D37 -0.00001 -0.00001 0.000001000.00000 84 D38 0.00918 0.00918 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00219 0.00219 0.000001000.00000 87 D41 -0.05647 -0.05647 0.000001000.00000 88 D42 -0.05635 -0.05635 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.15590814D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.08323937 RMS(Int)= 0.00777117 Iteration 2 RMS(Cart)= 0.00790778 RMS(Int)= 0.00337648 Iteration 3 RMS(Cart)= 0.00013965 RMS(Int)= 0.00337562 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00337562 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00337562 ClnCor: largest displacement from symmetrization is 4.89D-01 for atom 9. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66925 -0.06453 0.00000 -0.02183 -0.01640 2.65285 R2 2.03989 -0.00468 0.00000 -0.00158 -0.00158 2.03831 R3 2.04034 -0.00400 0.00000 -0.00652 -0.00652 2.03382 R4 2.66925 -0.06452 0.00000 0.00859 0.01221 2.68147 R5 2.03513 -0.02387 0.00000 0.01476 0.01476 2.04989 R6 4.51532 0.09282 0.00000 -0.02265 -0.02145 4.49387 R7 2.03990 -0.00468 0.00000 -0.00244 -0.00244 2.03746 R8 2.04034 -0.00400 0.00000 -0.00622 -0.00622 2.03412 R9 2.66925 -0.06453 0.00000 -0.04380 -0.04778 2.62147 R10 2.04034 -0.00400 0.00000 -0.00037 -0.00037 2.03997 R11 2.03989 -0.00468 0.00000 -0.00373 -0.00373 2.03617 R12 2.66925 -0.06452 0.00000 -0.01339 -0.01870 2.65055 R13 2.03513 -0.02387 0.00000 -0.01219 -0.01219 2.02294 R14 2.04034 -0.00400 0.00000 -0.00007 -0.00007 2.04027 R15 2.03990 -0.00468 0.00000 -0.00458 -0.00458 2.03532 R16 4.51532 0.09282 0.00000 -0.02262 -0.02373 4.49159 A1 2.10231 -0.00504 0.00000 -0.02442 -0.02703 2.07528 A2 2.08458 -0.00778 0.00000 0.02898 0.02816 2.11275 A3 1.98244 0.01070 0.00000 0.01459 0.01523 1.99767 A4 2.17777 0.04543 0.00000 -0.12390 -0.12886 2.04891 A5 2.05265 -0.02291 0.00000 0.02678 0.02510 2.07775 A6 2.05263 -0.02291 0.00000 0.09485 0.09142 2.14405 A7 1.43448 0.03924 0.00000 0.12449 0.13706 1.57154 A8 2.10229 -0.00504 0.00000 -0.01244 -0.01410 2.08819 A9 2.08459 -0.00778 0.00000 -0.01158 -0.01081 2.07378 A10 1.81142 0.01083 0.00000 -0.00336 -0.01198 1.79944 A11 1.92137 -0.04777 0.00000 -0.11753 -0.11848 1.80290 A12 1.98245 0.01070 0.00000 0.02098 0.02008 2.00253 A13 1.43445 0.03924 0.00000 -0.05145 -0.05061 1.38384 A14 1.92140 -0.04777 0.00000 0.02224 0.02236 1.94377 A15 1.81142 0.01083 0.00000 -0.01473 -0.01492 1.79650 A16 2.08458 -0.00778 0.00000 -0.00373 -0.00172 2.08287 A17 2.10231 -0.00504 0.00000 0.02410 0.02084 2.12315 A18 1.98244 0.01070 0.00000 0.00264 0.00250 1.98494 A19 2.17777 0.04543 0.00000 0.00284 0.00399 2.18177 A20 2.05265 -0.02291 0.00000 -0.03562 -0.03630 2.01635 A21 2.05263 -0.02291 0.00000 0.03246 0.03181 2.08444 A22 2.08459 -0.00778 0.00000 -0.04428 -0.04331 2.04128 A23 2.10229 -0.00504 0.00000 0.03608 0.03591 2.13820 A24 1.98245 0.01070 0.00000 0.00903 0.00884 1.99129 A25 1.43445 0.03924 0.00000 0.05632 0.07198 1.50643 A26 1.81142 0.01083 0.00000 0.01449 0.00922 1.82065 A27 1.92140 -0.04777 0.00000 -0.11070 -0.11592 1.80548 A28 1.43448 0.03924 0.00000 0.01672 0.01513 1.44960 A29 1.92137 -0.04777 0.00000 0.01541 0.01600 1.93737 A30 1.81142 0.01083 0.00000 -0.03258 -0.03167 1.77975 D1 -2.67652 -0.02905 0.00000 -0.14730 -0.14142 -2.81794 D2 0.48299 -0.00236 0.00000 0.00608 0.00489 0.48787 D3 -0.06105 -0.03047 0.00000 -0.10190 -0.10070 -0.16174 D4 3.09846 -0.00378 0.00000 0.05147 0.04561 -3.13911 D5 -1.83619 0.06417 0.00000 0.19122 0.18419 -1.65200 D6 2.67649 0.02905 0.00000 0.12365 0.11962 2.79611 D7 0.06101 0.03047 0.00000 0.12402 0.12385 0.18487 D8 1.28749 0.03748 0.00000 0.03721 0.03115 1.31864 D9 -0.48302 0.00236 0.00000 -0.03036 -0.03341 -0.51643 D10 -3.09849 0.00378 0.00000 -0.02999 -0.02918 -3.12768 D11 0.00000 0.00000 0.00000 0.05702 0.05128 0.05128 D12 2.06922 0.00307 0.00000 0.03642 0.03251 2.10173 D13 -2.08644 -0.00263 0.00000 0.04244 0.03817 -2.04827 D14 2.08643 0.00263 0.00000 0.06971 0.06851 2.15494 D15 -2.12753 0.00570 0.00000 0.04910 0.04974 -2.07779 D16 -0.00001 0.00000 0.00000 0.05513 0.05540 0.05539 D17 -2.06924 -0.00307 0.00000 0.03186 0.03131 -2.03792 D18 -0.00001 0.00000 0.00000 0.01126 0.01254 0.01253 D19 2.12751 -0.00570 0.00000 0.01728 0.01820 2.14571 D20 1.83617 -0.06417 0.00000 0.00373 0.00533 1.84150 D21 -1.28751 -0.03748 0.00000 0.02503 0.02602 -1.26149 D22 -0.06105 -0.03047 0.00000 0.00660 0.00699 -0.05406 D23 3.09846 -0.00378 0.00000 0.02790 0.02768 3.12614 D24 -2.67652 -0.02905 0.00000 -0.04330 -0.04283 -2.71935 D25 0.48299 -0.00236 0.00000 -0.02200 -0.02214 0.46085 D26 0.06101 0.03047 0.00000 0.01552 0.01532 0.07633 D27 2.67649 0.02905 0.00000 0.01965 0.02015 2.69664 D28 -3.09849 0.00378 0.00000 -0.00642 -0.00677 -3.10526 D29 -0.48302 0.00236 0.00000 -0.00228 -0.00193 -0.48495 D30 1.83617 -0.06417 0.00000 -0.19684 -0.19176 1.64441 D31 -1.28751 -0.03748 0.00000 -0.04346 -0.04545 -1.33296 D32 0.00000 0.00000 0.00000 -0.11866 -0.11619 -0.11618 D33 -2.06924 -0.00307 0.00000 -0.07785 -0.07603 -2.14526 D34 2.08643 0.00263 0.00000 -0.07749 -0.07601 2.01042 D35 -2.08644 -0.00263 0.00000 -0.10475 -0.10512 -2.19155 D36 2.12751 -0.00570 0.00000 -0.06394 -0.06496 2.06255 D37 -0.00001 0.00000 0.00000 -0.06357 -0.06494 -0.06495 D38 2.06922 0.00307 0.00000 -0.07328 -0.07239 1.99683 D39 -0.00001 0.00000 0.00000 -0.03247 -0.03224 -0.03225 D40 -2.12753 0.00570 0.00000 -0.03211 -0.03222 -2.15976 D41 -1.83619 0.06417 0.00000 -0.00934 -0.00854 -1.84473 D42 1.28749 0.03748 0.00000 -0.03127 -0.03062 1.25687 Item Value Threshold Converged? Maximum Force 0.092816 0.000450 NO RMS Force 0.031517 0.000300 NO Maximum Displacement 0.458674 0.001800 NO RMS Displacement 0.085914 0.001200 NO Predicted change in Energy=-4.981571D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985271 2.228238 -1.481260 2 6 0 -0.281009 1.029308 -1.674430 3 6 0 -0.713958 -0.107232 -0.943464 4 6 0 0.893703 0.363693 0.744376 5 6 0 1.088566 1.442608 -0.105536 6 6 0 0.662503 2.754505 0.148856 7 1 0 -0.892524 3.011693 -2.216812 8 1 0 0.644002 1.047241 -2.240759 9 1 0 1.573803 1.217653 -1.032844 10 1 0 0.209110 2.944117 1.110187 11 1 0 1.142509 3.613993 -0.288060 12 1 0 -1.905072 2.247972 -0.922782 13 1 0 -0.435713 -1.093871 -1.277512 14 1 0 -1.650070 -0.058159 -0.414363 15 1 0 0.422809 0.523441 1.702538 16 1 0 1.534620 -0.501967 0.715181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403828 0.000000 3 C 2.411899 1.418971 0.000000 4 C 3.458400 2.770129 2.378056 0.000000 5 C 2.609718 2.123200 2.520560 1.387221 0.000000 6 C 2.376845 2.681583 3.358176 2.474688 1.402611 7 H 1.078629 2.144289 3.373573 4.355588 3.293057 8 H 2.150843 1.084756 2.204504 3.072559 2.216558 9 H 2.787691 1.971658 2.645215 2.085737 1.070495 10 H 2.941874 3.414791 3.792132 2.694638 2.122723 11 H 2.805618 3.260218 4.209934 3.419398 2.179711 12 H 1.076253 2.165108 2.639350 3.763385 3.205990 13 H 3.373416 2.165494 1.078176 2.824866 3.182873 14 H 2.609184 2.155152 1.076411 2.826909 3.138121 15 H 3.876285 3.486426 2.948103 1.079506 2.134767 16 H 4.316043 3.369207 2.821883 1.077494 2.157293 6 7 8 9 10 6 C 0.000000 7 H 2.842646 0.000000 8 H 2.936895 2.494104 0.000000 9 H 2.142147 3.271563 1.533828 0.000000 10 H 1.079664 3.505293 3.875062 3.071749 0.000000 11 H 1.077043 2.867788 3.263397 2.546206 1.809713 12 H 2.827972 1.811914 3.110722 3.629909 3.014522 13 H 4.248599 4.236344 2.584180 3.072647 4.735213 14 H 3.684601 3.639600 3.133751 3.521870 3.846357 15 H 2.729290 4.825225 3.984078 3.047791 2.501243 16 H 3.418468 5.180098 3.454103 2.452391 3.713287 11 12 13 14 15 11 H 0.000000 12 H 3.399505 0.000000 13 H 5.062982 3.667801 0.000000 14 H 4.615101 2.375239 1.814493 0.000000 15 H 3.745926 3.909647 3.497635 3.019330 0.000000 16 H 4.254571 4.698571 2.864156 3.408091 1.806227 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=C02 [X(C6H10)] New FWG=C01 [X(C6H10)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485254 0.824701 -0.262117 2 6 0 1.086981 -0.294387 0.486050 3 6 0 0.746052 -1.470908 -0.230221 4 6 0 -1.545864 -0.838535 -0.181514 5 6 0 -0.963080 0.256171 0.440067 6 6 0 -0.785945 1.516373 -0.149706 7 1 0 2.029371 1.614759 0.231020 8 1 0 0.905763 -0.179665 1.549391 9 1 0 -0.600660 0.084291 1.432573 10 1 0 -1.197212 1.656348 -1.138109 11 1 0 -0.715378 2.421735 0.429398 12 1 0 1.671480 0.747996 -1.319357 13 1 0 0.747724 -2.422810 0.276084 14 1 0 0.967026 -1.520077 -1.282558 15 1 0 -1.945263 -0.730073 -1.178535 16 1 0 -2.003234 -1.632991 0.384742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4528022 3.8116171 2.4135880 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8217609288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.489006751 A.U. after 17 cycles Convg = 0.7463D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022162868 -0.022126657 -0.018958191 2 6 -0.115215463 -0.023853100 -0.038922011 3 6 0.015725182 0.022218552 -0.036904811 4 6 -0.000063568 0.023365581 -0.007656991 5 6 0.072060006 0.033170963 0.097655988 6 6 0.007578079 -0.032645087 0.003334211 7 1 0.008583186 0.003847487 0.009843126 8 1 -0.030677010 -0.009320976 -0.014530625 9 1 0.021476429 0.010632553 0.024684840 10 1 -0.003339624 -0.000593015 -0.004691863 11 1 -0.006280117 -0.006453688 -0.010473739 12 1 0.005431600 -0.003484020 0.002584141 13 1 0.009248934 0.002971316 0.009306644 14 1 0.004786279 0.003495065 0.001413387 15 1 -0.003274945 0.000022273 -0.005063778 16 1 -0.008201836 -0.001247248 -0.011620328 ------------------------------------------------------------------- Cartesian Forces: Max 0.115215463 RMS 0.028762363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061112518 RMS 0.022408231 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 --- -0.14440 -0.03963 -0.02906 -0.00804 0.01331 Eigenvalues --- 0.01370 0.01744 0.02422 0.02490 0.02615 Eigenvalues --- 0.02782 0.02817 0.03093 0.03269 0.03430 Eigenvalues --- 0.05656 0.05915 0.06100 0.06129 0.06159 Eigenvalues --- 0.07079 0.07421 0.07516 0.12786 0.13426 Eigenvalues --- 0.13724 0.14696 0.25821 0.35928 0.36363 Eigenvalues --- 0.37670 0.38057 0.38199 0.38244 0.38491 Eigenvalues --- 0.38750 0.38894 0.38901 0.38929 0.41071 Eigenvalues --- 0.45631 0.689331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D27 D29 D25 1 0.57132 -0.57124 0.17305 0.17203 0.17130 D6 D24 D1 D9 D2 1 -0.17130 0.17086 -0.16962 -0.16923 -0.16898 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06471 -0.06471 -0.00158 -0.14440 2 R2 0.00417 -0.00417 -0.00710 -0.03963 3 R3 0.00346 -0.00346 0.01460 -0.02906 4 R4 -0.06810 0.06810 0.00363 -0.00804 5 R5 0.00000 0.00000 -0.00075 0.01331 6 R6 0.57124 -0.57124 -0.00012 0.01370 7 R7 -0.00417 0.00417 0.00122 0.01744 8 R8 -0.00346 0.00346 -0.00674 0.02422 9 R9 -0.06357 0.06357 0.00000 0.02490 10 R10 -0.00346 0.00346 0.00013 0.02615 11 R11 -0.00417 0.00417 0.00005 0.02782 12 R12 0.06715 -0.06715 -0.00007 0.02817 13 R13 0.00000 0.00000 -0.01252 0.03093 14 R14 0.00346 -0.00346 -0.00266 0.03269 15 R15 0.00417 -0.00417 -0.00163 0.03430 16 R16 -0.57132 0.57132 -0.00008 0.05656 17 A1 -0.03199 0.03199 0.00054 0.05915 18 A2 -0.02077 0.02077 0.00501 0.06100 19 A3 -0.02297 0.02297 0.00075 0.06129 20 A4 -0.00121 0.00121 -0.00052 0.06159 21 A5 -0.01258 0.01258 -0.00029 0.07079 22 A6 0.01368 -0.01368 0.00022 0.07421 23 A7 -0.11409 0.11409 -0.00306 0.07516 24 A8 0.03617 -0.03617 0.00013 0.12786 25 A9 0.02530 -0.02530 0.00040 0.13426 26 A10 -0.04017 0.04017 -0.00588 0.13724 27 A11 -0.01142 0.01142 -0.00594 0.14696 28 A12 0.02379 -0.02379 0.00009 0.25821 29 A13 -0.10734 0.10734 0.00311 0.35928 30 A14 -0.01259 0.01259 0.01810 0.36363 31 A15 -0.03835 0.03835 -0.00188 0.37670 32 A16 0.02530 -0.02530 0.00018 0.38057 33 A17 0.02208 -0.02208 0.00006 0.38199 34 A18 0.02516 -0.02516 0.00033 0.38244 35 A19 0.00034 -0.00034 -0.00164 0.38491 36 A20 0.01305 -0.01305 0.00037 0.38750 37 A21 -0.01337 0.01337 -0.00047 0.38894 38 A22 -0.02978 0.02978 -0.00176 0.38901 39 A23 -0.02641 0.02641 -0.00007 0.38929 40 A24 -0.02564 0.02564 -0.00187 0.41071 41 A25 0.10885 -0.10885 -0.01189 0.45631 42 A26 0.04342 -0.04342 0.09979 0.68933 43 A27 0.00953 -0.00953 0.000001000.00000 44 A28 0.11300 -0.11300 0.000001000.00000 45 A29 0.01425 -0.01425 0.000001000.00000 46 A30 0.03520 -0.03520 0.000001000.00000 47 D1 0.16962 -0.16962 0.000001000.00000 48 D2 0.16898 -0.16898 0.000001000.00000 49 D3 -0.01318 0.01318 0.000001000.00000 50 D4 -0.01382 0.01382 0.000001000.00000 51 D5 0.06297 -0.06297 0.000001000.00000 52 D6 0.17130 -0.17130 0.000001000.00000 53 D7 -0.01145 0.01145 0.000001000.00000 54 D8 0.06090 -0.06090 0.000001000.00000 55 D9 0.16923 -0.16923 0.000001000.00000 56 D10 -0.01352 0.01352 0.000001000.00000 57 D11 0.00360 -0.00360 0.000001000.00000 58 D12 -0.00588 0.00588 0.000001000.00000 59 D13 -0.00570 0.00570 0.000001000.00000 60 D14 0.00465 -0.00465 0.000001000.00000 61 D15 -0.00484 0.00484 0.000001000.00000 62 D16 -0.00466 0.00466 0.000001000.00000 63 D17 0.01003 -0.01003 0.000001000.00000 64 D18 0.00054 -0.00054 0.000001000.00000 65 D19 0.00072 -0.00072 0.000001000.00000 66 D20 -0.05968 0.05968 0.000001000.00000 67 D21 -0.06012 0.06012 0.000001000.00000 68 D22 0.01185 -0.01185 0.000001000.00000 69 D23 0.01140 -0.01140 0.000001000.00000 70 D24 -0.17086 0.17086 0.000001000.00000 71 D25 -0.17130 0.17130 0.000001000.00000 72 D26 0.01025 -0.01025 0.000001000.00000 73 D27 -0.17305 0.17305 0.000001000.00000 74 D28 0.01126 -0.01126 0.000001000.00000 75 D29 -0.17203 0.17203 0.000001000.00000 76 D30 0.06206 -0.06206 0.000001000.00000 77 D31 0.06142 -0.06142 0.000001000.00000 78 D32 0.00315 -0.00315 0.000001000.00000 79 D33 -0.00727 0.00727 0.000001000.00000 80 D34 -0.00460 0.00460 0.000001000.00000 81 D35 0.00546 -0.00546 0.000001000.00000 82 D36 -0.00496 0.00496 0.000001000.00000 83 D37 -0.00229 0.00229 0.000001000.00000 84 D38 0.00856 -0.00856 0.000001000.00000 85 D39 -0.00185 0.00185 0.000001000.00000 86 D40 0.00081 -0.00081 0.000001000.00000 87 D41 -0.06024 0.06024 0.000001000.00000 88 D42 -0.05923 0.05923 0.000001000.00000 RFO step: Lambda0=1.720854845D-05 Lambda=-4.41096850D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.08163625 RMS(Int)= 0.00767142 Iteration 2 RMS(Cart)= 0.00789796 RMS(Int)= 0.00292160 Iteration 3 RMS(Cart)= 0.00013666 RMS(Int)= 0.00292072 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00292072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65285 -0.04226 0.00000 -0.00224 -0.00498 2.64787 R2 2.03831 -0.00318 0.00000 -0.00246 -0.00246 2.03585 R3 2.03382 -0.00336 0.00000 -0.00150 -0.00150 2.03232 R4 2.68147 -0.04656 0.00000 -0.00308 -0.00635 2.67512 R5 2.04989 -0.01873 0.00000 -0.00826 -0.00826 2.04163 R6 4.49387 0.06111 0.00000 -0.11192 -0.11207 4.38180 R7 2.03746 -0.00322 0.00000 -0.00228 -0.00228 2.03518 R8 2.03412 -0.00331 0.00000 -0.00127 -0.00127 2.03285 R9 2.62147 -0.04068 0.00000 0.00066 0.00391 2.62538 R10 2.03997 -0.00306 0.00000 -0.00474 -0.00474 2.03523 R11 2.03617 -0.00356 0.00000 -0.00129 -0.00129 2.03488 R12 2.65055 -0.04479 0.00000 -0.00156 0.00136 2.65192 R13 2.02294 -0.01388 0.00000 0.01156 0.01156 2.03450 R14 2.04027 -0.00288 0.00000 -0.00461 -0.00461 2.03566 R15 2.03532 -0.00370 0.00000 -0.00130 -0.00130 2.03402 R16 4.49159 0.05926 0.00000 -0.10559 -0.10551 4.38608 A1 2.07528 -0.00207 0.00000 0.02653 0.02544 2.10072 A2 2.11275 -0.00644 0.00000 -0.02696 -0.02626 2.08649 A3 1.99767 0.00754 0.00000 0.00562 0.00554 2.00321 A4 2.04891 0.03029 0.00000 -0.07211 -0.07468 1.97423 A5 2.07775 -0.01533 0.00000 0.02340 0.02182 2.09957 A6 2.14405 -0.01836 0.00000 0.03168 0.02977 2.17382 A7 1.57154 0.03011 0.00000 0.04372 0.04663 1.61817 A8 2.08819 -0.00347 0.00000 0.02801 0.02722 2.11541 A9 2.07378 -0.00405 0.00000 -0.03250 -0.03212 2.04166 A10 1.79944 0.00645 0.00000 -0.01916 -0.02174 1.77770 A11 1.80290 -0.03632 0.00000 -0.02244 -0.02237 1.78053 A12 2.00253 0.00680 0.00000 0.00311 0.00314 2.00567 A13 1.38384 0.02943 0.00000 0.06919 0.08220 1.46604 A14 1.94377 -0.03386 0.00000 -0.08586 -0.08853 1.85524 A15 1.79650 0.00466 0.00000 0.00539 -0.00133 1.79517 A16 2.08287 -0.00643 0.00000 -0.00299 -0.00360 2.07927 A17 2.12315 -0.00303 0.00000 -0.00574 -0.00778 2.11537 A18 1.98494 0.00852 0.00000 0.01299 0.01378 1.99872 A19 2.18177 0.03407 0.00000 -0.12807 -0.13330 2.04846 A20 2.01635 -0.01554 0.00000 0.05785 0.05465 2.07100 A21 2.08444 -0.01918 0.00000 0.06485 0.06133 2.14576 A22 2.04128 -0.00364 0.00000 -0.00402 -0.00502 2.03626 A23 2.13820 -0.00515 0.00000 -0.00666 -0.00850 2.12970 A24 1.99129 0.00762 0.00000 0.01089 0.01172 2.00301 A25 1.50643 0.03226 0.00000 0.03694 0.04040 1.54683 A26 1.82065 0.00523 0.00000 -0.02309 -0.02544 1.79520 A27 1.80548 -0.03630 0.00000 -0.02576 -0.02629 1.77920 A28 1.44960 0.02779 0.00000 0.07314 0.08575 1.53536 A29 1.93737 -0.03372 0.00000 -0.08249 -0.08450 1.85288 A30 1.77975 0.00596 0.00000 0.00592 -0.00100 1.77875 D1 -2.81794 -0.02486 0.00000 -0.08454 -0.08277 -2.90071 D2 0.48787 -0.00090 0.00000 0.02363 0.02377 0.51165 D3 -0.16174 -0.02506 0.00000 -0.07059 -0.07002 -0.23177 D4 -3.13911 -0.00109 0.00000 0.03758 0.03652 -3.10260 D5 -1.65200 0.05050 0.00000 0.08595 0.08491 -1.56709 D6 2.79611 0.02580 0.00000 0.07808 0.07666 2.87277 D7 0.18487 0.02526 0.00000 0.08017 0.07981 0.26467 D8 1.31864 0.02611 0.00000 -0.02802 -0.02835 1.29030 D9 -0.51643 0.00140 0.00000 -0.03589 -0.03659 -0.55302 D10 -3.12768 0.00086 0.00000 -0.03381 -0.03345 3.12206 D11 0.05128 -0.00198 0.00000 -0.05621 -0.05419 -0.00291 D12 2.10173 0.00152 0.00000 -0.03488 -0.03401 2.06772 D13 -2.04827 -0.00304 0.00000 -0.06060 -0.06098 -2.10925 D14 2.15494 0.00346 0.00000 -0.01801 -0.01671 2.13823 D15 -2.07779 0.00696 0.00000 0.00332 0.00347 -2.07432 D16 0.05539 0.00240 0.00000 -0.02240 -0.02350 0.03189 D17 -2.03792 -0.00106 0.00000 -0.03140 -0.03010 -2.06802 D18 0.01253 0.00244 0.00000 -0.01007 -0.00992 0.00261 D19 2.14571 -0.00212 0.00000 -0.03578 -0.03689 2.10882 D20 1.84150 -0.04523 0.00000 -0.17554 -0.16987 1.67163 D21 -1.26149 -0.02502 0.00000 -0.01320 -0.01206 -1.27355 D22 -0.05406 -0.02203 0.00000 -0.11370 -0.11272 -0.16678 D23 3.12614 -0.00181 0.00000 0.04864 0.04509 -3.11196 D24 -2.71935 -0.02195 0.00000 -0.12749 -0.12221 -2.84156 D25 0.46085 -0.00174 0.00000 0.03485 0.03560 0.49645 D26 0.07633 0.02227 0.00000 0.12316 0.12262 0.19895 D27 2.69664 0.02200 0.00000 0.12682 0.12227 2.81891 D28 -3.10526 0.00145 0.00000 -0.04540 -0.04288 3.13504 D29 -0.48495 0.00119 0.00000 -0.04174 -0.04323 -0.52818 D30 1.64441 -0.04855 0.00000 -0.08053 -0.07915 1.56526 D31 -1.33296 -0.02459 0.00000 0.02764 0.02739 -1.30557 D32 -0.11618 0.00376 0.00000 0.03562 0.03295 -0.08324 D33 -2.14526 -0.00075 0.00000 0.01744 0.01625 -2.12902 D34 2.01042 0.00327 0.00000 0.04147 0.04141 2.05182 D35 -2.19155 -0.00271 0.00000 0.00029 -0.00133 -2.19288 D36 2.06255 -0.00722 0.00000 -0.01790 -0.01803 2.04452 D37 -0.06495 -0.00321 0.00000 0.00613 0.00713 -0.05783 D38 1.99683 0.00238 0.00000 0.01495 0.01332 2.01015 D39 -0.03225 -0.00213 0.00000 -0.00323 -0.00338 -0.03563 D40 -2.15976 0.00188 0.00000 0.02080 0.02177 -2.13798 D41 -1.84473 0.04653 0.00000 0.17970 0.17459 -1.67013 D42 1.25687 0.02572 0.00000 0.01114 0.00909 1.26596 Item Value Threshold Converged? Maximum Force 0.061113 0.000450 NO RMS Force 0.022408 0.000300 NO Maximum Displacement 0.339528 0.001800 NO RMS Displacement 0.084680 0.001200 NO Predicted change in Energy=-3.676287D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974714 2.203898 -1.447703 2 6 0 -0.287391 1.017069 -1.734701 3 6 0 -0.699677 -0.072346 -0.930242 4 6 0 0.871810 0.399994 0.708025 5 6 0 1.223257 1.445855 -0.136243 6 6 0 0.657819 2.703450 0.124678 7 1 0 -0.921026 3.041294 -2.123366 8 1 0 0.626130 1.042000 -2.310972 9 1 0 1.753474 1.219585 -1.045508 10 1 0 0.144043 2.816952 1.064662 11 1 0 1.077970 3.611549 -0.272022 12 1 0 -1.863173 2.169207 -0.842684 13 1 0 -0.448096 -1.086171 -1.192400 14 1 0 -1.624562 0.040546 -0.392604 15 1 0 0.317176 0.614688 1.605915 16 1 0 1.454965 -0.504339 0.748481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401193 0.000000 3 C 2.350468 1.415612 0.000000 4 C 3.363166 2.773345 2.318749 0.000000 5 C 2.669388 2.240755 2.575470 1.389291 0.000000 6 C 2.321012 2.682273 3.265071 2.385790 1.403333 7 H 1.077327 2.156395 3.341750 4.267025 3.330470 8 H 2.158226 1.080385 2.214937 3.096268 2.291093 9 H 2.928078 2.163592 2.774945 2.126955 1.076611 10 H 2.817699 3.355912 3.611031 2.549220 2.118202 11 H 2.752674 3.276425 4.142989 3.364087 2.174804 12 H 1.075458 2.146206 2.527043 3.607623 3.247821 13 H 3.341715 2.177966 1.076969 2.749992 3.212482 14 H 2.493116 2.131395 1.075737 2.751811 3.186014 15 H 3.676840 3.418644 2.817463 1.076996 2.132355 16 H 4.249837 3.393624 2.765359 1.076812 2.153992 6 7 8 9 10 6 C 0.000000 7 H 2.767777 0.000000 8 H 2.948527 2.534968 0.000000 9 H 2.184410 3.410770 1.704066 0.000000 10 H 1.077227 3.368712 3.844186 3.097525 0.000000 11 H 1.076356 2.783639 3.311202 2.603090 1.813926 12 H 2.752563 1.813373 3.102111 3.744736 2.843670 13 H 4.161606 4.257502 2.633301 3.191394 4.547452 14 H 3.545123 3.534825 3.122284 3.636968 3.600002 15 H 2.583220 4.618343 3.952221 3.075532 2.274401 16 H 3.363700 5.144351 3.526810 2.505877 3.584614 11 12 13 14 15 11 H 0.000000 12 H 3.325105 0.000000 13 H 5.024395 3.566823 0.000000 14 H 4.479986 2.188768 1.814728 0.000000 15 H 3.617545 3.628510 3.362904 2.845006 0.000000 16 H 4.257239 4.548592 2.779782 3.329033 1.811623 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410945 0.879353 -0.269045 2 6 0 1.141234 -0.240921 0.528190 3 6 0 0.812855 -1.393331 -0.225519 4 6 0 -1.450102 -0.887784 -0.218795 5 6 0 -1.051849 0.218772 0.520837 6 6 0 -0.844413 1.419433 -0.175387 7 1 0 1.883599 1.749158 0.156009 8 1 0 0.948047 -0.124220 1.584737 9 1 0 -0.743970 0.073548 1.542215 10 1 0 -1.187570 1.452028 -1.195974 11 1 0 -0.824101 2.372653 0.324114 12 1 0 1.565877 0.753361 -1.325801 13 1 0 0.821940 -2.373340 0.220980 14 1 0 1.044055 -1.371708 -1.275895 15 1 0 -1.733246 -0.755296 -1.249424 16 1 0 -1.886650 -1.749314 0.257352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5671838 3.7915850 2.4930676 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7288893839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.520798064 A.U. after 15 cycles Convg = 0.6074D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024623495 -0.010856883 -0.021424875 2 6 -0.099754229 -0.015153858 -0.005844066 3 6 0.019669034 0.010588156 -0.033875803 4 6 0.010403278 0.007615438 -0.019487603 5 6 0.029069185 0.028754590 0.091504191 6 6 0.018543243 -0.020985765 -0.012647223 7 1 0.007472091 0.002633636 0.007364750 8 1 -0.022296815 -0.008173284 -0.009225572 9 1 0.012428290 0.009657531 0.019925801 10 1 -0.002110380 0.000230029 -0.003980485 11 1 -0.005827083 -0.003886608 -0.008463648 12 1 0.004024865 -0.000951183 0.000738268 13 1 0.008004872 0.002774357 0.006456501 14 1 0.004175548 -0.000111125 0.001617313 15 1 -0.001331829 0.000037247 -0.003988971 16 1 -0.007093567 -0.002172277 -0.008668580 ------------------------------------------------------------------- Cartesian Forces: Max 0.099754229 RMS 0.023465597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039782241 RMS 0.017790035 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.20814 -0.03418 -0.01552 0.00343 0.01389 Eigenvalues --- 0.01743 0.02262 0.02386 0.02484 0.02615 Eigenvalues --- 0.02815 0.03042 0.03072 0.03261 0.03409 Eigenvalues --- 0.05830 0.05912 0.06120 0.06151 0.06182 Eigenvalues --- 0.07142 0.07416 0.07696 0.12557 0.13219 Eigenvalues --- 0.13831 0.17389 0.30445 0.35936 0.36372 Eigenvalues --- 0.37664 0.38056 0.38199 0.38242 0.38506 Eigenvalues --- 0.38750 0.38893 0.38901 0.38933 0.41056 Eigenvalues --- 0.46161 0.689151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R4 1 0.55006 -0.54904 0.22927 -0.22866 -0.22819 R1 D27 D6 A28 D25 1 0.22676 -0.10984 0.10958 0.10827 -0.10763 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06494 0.22676 0.00039 -0.20814 2 R2 0.00416 -0.00189 0.00307 -0.03418 3 R3 0.00345 -0.00372 0.02276 -0.01552 4 R4 -0.06829 -0.22819 -0.02119 0.00343 5 R5 0.00001 0.00061 0.00154 0.01389 6 R6 0.56769 0.55006 0.00291 0.01743 7 R7 -0.00418 0.00192 0.00013 0.02262 8 R8 -0.00347 0.00354 -0.01349 0.02386 9 R9 -0.06336 -0.22866 0.00012 0.02484 10 R10 -0.00347 0.00372 0.00005 0.02615 11 R11 -0.00418 0.00191 -0.00066 0.02815 12 R12 0.06677 0.22927 0.02189 0.03042 13 R13 0.00000 -0.00060 -0.00166 0.03072 14 R14 0.00346 -0.00355 -0.00065 0.03261 15 R15 0.00416 -0.00197 -0.00321 0.03409 16 R16 -0.56811 -0.54904 -0.00005 0.05830 17 A1 -0.03235 -0.03153 -0.00105 0.05912 18 A2 -0.01943 -0.02820 0.00319 0.06120 19 A3 -0.02194 0.00749 0.00283 0.06151 20 A4 -0.00118 -0.00335 0.00662 0.06182 21 A5 -0.01422 -0.00966 0.00048 0.07142 22 A6 0.01507 0.01232 0.00075 0.07416 23 A7 -0.11084 -0.10500 -0.00451 0.07696 24 A8 0.03707 0.03133 0.00019 0.12557 25 A9 0.02518 0.03466 0.00083 0.13219 26 A10 -0.03531 0.01822 -0.00477 0.13831 27 A11 -0.01879 -0.02854 0.00037 0.17389 28 A12 0.02341 -0.00557 -0.00106 0.30445 29 A13 -0.10474 -0.10687 0.00521 0.35936 30 A14 -0.01786 -0.02185 0.03055 0.36372 31 A15 -0.03678 0.01796 -0.00335 0.37664 32 A16 0.02168 0.03063 0.00023 0.38056 33 A17 0.02666 0.02936 -0.00004 0.38199 34 A18 0.02361 -0.00814 0.00053 0.38242 35 A19 0.00029 0.00085 -0.00448 0.38506 36 A20 0.01442 0.00833 0.00034 0.38750 37 A21 -0.01459 -0.00884 -0.00034 0.38893 38 A22 -0.02727 -0.03683 -0.00344 0.38901 39 A23 -0.03097 -0.02912 -0.00016 0.38933 40 A24 -0.02454 0.00668 -0.00267 0.41056 41 A25 0.10609 0.10522 -0.00957 0.46161 42 A26 0.03869 -0.01573 0.15804 0.68915 43 A27 0.01607 0.02136 0.000001000.00000 44 A28 0.11051 0.10827 0.000001000.00000 45 A29 0.01968 0.02746 0.000001000.00000 46 A30 0.03334 -0.02058 0.000001000.00000 47 D1 0.17202 0.10548 0.000001000.00000 48 D2 0.17062 0.10592 0.000001000.00000 49 D3 -0.01017 -0.01754 0.000001000.00000 50 D4 -0.01157 -0.01711 0.000001000.00000 51 D5 0.06928 0.07066 0.000001000.00000 52 D6 0.17435 0.10958 0.000001000.00000 53 D7 -0.00724 -0.01204 0.000001000.00000 54 D8 0.06530 0.06607 0.000001000.00000 55 D9 0.17037 0.10499 0.000001000.00000 56 D10 -0.01122 -0.01663 0.000001000.00000 57 D11 0.00174 0.00255 0.000001000.00000 58 D12 -0.00524 0.00415 0.000001000.00000 59 D13 -0.00387 -0.00610 0.000001000.00000 60 D14 0.00252 0.00923 0.000001000.00000 61 D15 -0.00446 0.01082 0.000001000.00000 62 D16 -0.00309 0.00057 0.000001000.00000 63 D17 0.00845 -0.00048 0.000001000.00000 64 D18 0.00147 0.00112 0.000001000.00000 65 D19 0.00284 -0.00913 0.000001000.00000 66 D20 -0.06785 -0.06453 0.000001000.00000 67 D21 -0.06680 -0.06530 0.000001000.00000 68 D22 0.00918 0.01784 0.000001000.00000 69 D23 0.01022 0.01708 0.000001000.00000 70 D24 -0.17294 -0.10687 0.000001000.00000 71 D25 -0.17190 -0.10763 0.000001000.00000 72 D26 0.00730 0.01357 0.000001000.00000 73 D27 -0.17470 -0.10984 0.000001000.00000 74 D28 0.00983 0.01652 0.000001000.00000 75 D29 -0.17218 -0.10689 0.000001000.00000 76 D30 0.06745 0.06475 0.000001000.00000 77 D31 0.06605 0.06519 0.000001000.00000 78 D32 0.00025 -0.00186 0.000001000.00000 79 D33 -0.00735 0.00040 0.000001000.00000 80 D34 -0.00335 -0.00902 0.000001000.00000 81 D35 0.00273 0.00590 0.000001000.00000 82 D36 -0.00487 0.00815 0.000001000.00000 83 D37 -0.00088 -0.00126 0.000001000.00000 84 D38 0.00624 -0.00456 0.000001000.00000 85 D39 -0.00135 -0.00231 0.000001000.00000 86 D40 0.00264 -0.01173 0.000001000.00000 87 D41 -0.06851 -0.06872 0.000001000.00000 88 D42 -0.06599 -0.06577 0.000001000.00000 RFO step: Lambda0=7.239085611D-07 Lambda=-6.23432253D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.08398688 RMS(Int)= 0.00413728 Iteration 2 RMS(Cart)= 0.00461100 RMS(Int)= 0.00170108 Iteration 3 RMS(Cart)= 0.00001684 RMS(Int)= 0.00170103 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00170103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64787 -0.02952 0.00000 0.02737 0.02821 2.67609 R2 2.03585 -0.00220 0.00000 -0.00314 -0.00314 2.03271 R3 2.03232 -0.00288 0.00000 -0.00398 -0.00398 2.02835 R4 2.67512 -0.03377 0.00000 -0.02715 -0.02554 2.64958 R5 2.04163 -0.01412 0.00000 0.00560 0.00560 2.04723 R6 4.38180 0.03978 0.00000 -0.06725 -0.06842 4.31338 R7 2.03518 -0.00231 0.00000 -0.00136 -0.00136 2.03382 R8 2.03285 -0.00279 0.00000 -0.00440 -0.00440 2.02845 R9 2.62538 -0.02682 0.00000 0.00748 0.00581 2.63119 R10 2.03523 -0.00263 0.00000 -0.00131 -0.00131 2.03392 R11 2.03488 -0.00234 0.00000 -0.00403 -0.00403 2.03084 R12 2.65192 -0.03213 0.00000 -0.05132 -0.05220 2.59971 R13 2.03450 -0.01274 0.00000 -0.00328 -0.00328 2.03122 R14 2.03566 -0.00244 0.00000 -0.00149 -0.00149 2.03417 R15 2.03402 -0.00243 0.00000 -0.00213 -0.00213 2.03188 R16 4.38608 0.03915 0.00000 -0.06386 -0.06266 4.32342 A1 2.10072 -0.00082 0.00000 0.01486 0.01641 2.11713 A2 2.08649 -0.00522 0.00000 -0.03912 -0.03760 2.04889 A3 2.00321 0.00511 0.00000 0.01374 0.01038 2.01360 A4 1.97423 0.03731 0.00000 -0.04331 -0.04617 1.92806 A5 2.09957 -0.01855 0.00000 0.07198 0.06822 2.16778 A6 2.17382 -0.02296 0.00000 -0.05631 -0.05509 2.11873 A7 1.61817 0.02275 0.00000 0.02757 0.03143 1.64960 A8 2.11541 -0.00343 0.00000 -0.02099 -0.02134 2.09407 A9 2.04166 -0.00113 0.00000 0.04257 0.04212 2.08378 A10 1.77770 0.00453 0.00000 0.00199 0.00159 1.77929 A11 1.78053 -0.02812 0.00000 -0.07804 -0.08010 1.70043 A12 2.00567 0.00424 0.00000 0.00242 0.00169 2.00736 A13 1.46604 0.02711 0.00000 0.07019 0.06860 1.53464 A14 1.85524 -0.02745 0.00000 -0.00792 -0.00706 1.84818 A15 1.79517 0.00140 0.00000 -0.04857 -0.04798 1.74719 A16 2.07927 -0.00485 0.00000 -0.04677 -0.04629 2.03298 A17 2.11537 -0.00233 0.00000 0.02653 0.02731 2.14269 A18 1.99872 0.00613 0.00000 0.01368 0.01286 2.01159 A19 2.04846 0.03792 0.00000 0.02590 0.02775 2.07621 A20 2.07100 -0.01781 0.00000 0.04888 0.04761 2.11861 A21 2.14576 -0.02298 0.00000 -0.08194 -0.08315 2.06262 A22 2.03626 -0.00068 0.00000 0.03767 0.03820 2.07446 A23 2.12970 -0.00509 0.00000 -0.00988 -0.01167 2.11803 A24 2.00301 0.00508 0.00000 0.00001 -0.00041 2.00260 A25 1.54683 0.02659 0.00000 0.14730 0.14909 1.69592 A26 1.79520 0.00168 0.00000 -0.05073 -0.05587 1.73934 A27 1.77920 -0.02742 0.00000 -0.07783 -0.07556 1.70364 A28 1.53536 0.02334 0.00000 -0.05154 -0.05196 1.48340 A29 1.85288 -0.02776 0.00000 -0.00509 -0.00356 1.84932 A30 1.77875 0.00420 0.00000 0.00171 0.00092 1.77968 D1 -2.90071 -0.01876 0.00000 -0.07620 -0.07560 -2.97630 D2 0.51165 0.00003 0.00000 0.03702 0.04062 0.55227 D3 -0.23177 -0.01965 0.00000 -0.09787 -0.09810 -0.32987 D4 -3.10260 -0.00085 0.00000 0.01534 0.01812 -3.08448 D5 -1.56709 0.03916 0.00000 0.12730 0.12581 -1.44128 D6 2.87277 0.01991 0.00000 0.11182 0.10905 2.98183 D7 0.26467 0.01925 0.00000 0.06130 0.05938 0.32405 D8 1.29030 0.02083 0.00000 0.03177 0.03569 1.32598 D9 -0.55302 0.00158 0.00000 0.01629 0.01893 -0.53409 D10 3.12206 0.00092 0.00000 -0.03423 -0.03074 3.09132 D11 -0.00291 -0.00011 0.00000 0.09372 0.09193 0.08902 D12 2.06772 0.00121 0.00000 0.06400 0.06293 2.13065 D13 -2.10925 -0.00324 0.00000 0.05290 0.05268 -2.05657 D14 2.13823 0.00355 0.00000 0.07999 0.07909 2.21733 D15 -2.07432 0.00488 0.00000 0.05027 0.05010 -2.02423 D16 0.03189 0.00042 0.00000 0.03917 0.03984 0.07173 D17 -2.06802 -0.00029 0.00000 0.05539 0.05482 -2.01321 D18 0.00261 0.00104 0.00000 0.02567 0.02582 0.02842 D19 2.10882 -0.00341 0.00000 0.01457 0.01556 2.12438 D20 1.67163 -0.03601 0.00000 -0.01459 -0.01764 1.65399 D21 -1.27355 -0.01793 0.00000 0.03375 0.03221 -1.24134 D22 -0.16678 -0.01924 0.00000 -0.04201 -0.04228 -0.20907 D23 -3.11196 -0.00115 0.00000 0.00633 0.00757 -3.10439 D24 -2.84156 -0.01824 0.00000 -0.02910 -0.03021 -2.87177 D25 0.49645 -0.00015 0.00000 0.01925 0.01964 0.51609 D26 0.19895 0.01893 0.00000 0.00571 0.00441 0.20335 D27 2.81891 0.01902 0.00000 0.06521 0.06439 2.88330 D28 3.13504 0.00106 0.00000 -0.02829 -0.02844 3.10660 D29 -0.52818 0.00115 0.00000 0.03121 0.03155 -0.49664 D30 1.56526 -0.03652 0.00000 -0.10699 -0.10709 1.45817 D31 -1.30557 -0.01773 0.00000 0.00623 0.00913 -1.29644 D32 -0.08324 0.00428 0.00000 0.02840 0.03093 -0.05230 D33 -2.12902 0.00084 0.00000 0.00538 0.00658 -2.12244 D34 2.05182 0.00474 0.00000 0.00670 0.00809 2.05991 D35 -2.19288 -0.00175 0.00000 -0.01848 -0.01568 -2.20856 D36 2.04452 -0.00519 0.00000 -0.04150 -0.04003 2.00449 D37 -0.05783 -0.00129 0.00000 -0.04018 -0.03852 -0.09635 D38 2.01015 0.00246 0.00000 0.01484 0.01430 2.02445 D39 -0.03563 -0.00097 0.00000 -0.00819 -0.01006 -0.04569 D40 -2.13798 0.00292 0.00000 -0.00686 -0.00854 -2.14653 D41 -1.67013 0.03824 0.00000 0.03355 0.03258 -1.63755 D42 1.26596 0.02037 0.00000 -0.00046 -0.00027 1.26570 Item Value Threshold Converged? Maximum Force 0.039782 0.000450 NO RMS Force 0.017790 0.000300 NO Maximum Displacement 0.368969 0.001800 NO RMS Displacement 0.083645 0.001200 NO Predicted change in Energy=-2.681789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890279 2.173391 -1.429507 2 6 0 -0.308669 0.938811 -1.807594 3 6 0 -0.715527 -0.081983 -0.936779 4 6 0 0.843923 0.408570 0.656167 5 6 0 1.208117 1.511237 -0.112059 6 6 0 0.645938 2.734684 0.170266 7 1 0 -0.818809 3.041427 -2.060741 8 1 0 0.591230 0.846750 -2.403704 9 1 0 1.731971 1.396142 -1.043554 10 1 0 0.090954 2.852761 1.085018 11 1 0 1.058531 3.644910 -0.226432 12 1 0 -1.753056 2.138144 -0.791963 13 1 0 -0.484906 -1.107983 -1.165798 14 1 0 -1.586984 0.062080 -0.326849 15 1 0 0.291116 0.612626 1.556832 16 1 0 1.404457 -0.508336 0.660014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416123 0.000000 3 C 2.315174 1.402096 0.000000 4 C 3.236060 2.771235 2.282543 0.000000 5 C 2.564641 2.345880 2.630385 1.392366 0.000000 6 C 2.287856 2.836963 3.318546 2.384555 1.375709 7 H 1.075663 2.178375 3.321091 4.132578 3.201136 8 H 2.214475 1.083347 2.173023 3.101397 2.464494 9 H 2.762113 2.226459 2.861206 2.157077 1.074873 10 H 2.783380 3.491433 3.653874 2.593249 2.116774 11 H 2.722245 3.419397 4.188270 3.361388 2.141965 12 H 1.073354 2.134516 2.454873 3.439885 3.102230 13 H 3.316818 2.152284 1.076249 2.717586 3.291961 14 H 2.481710 2.143677 1.073408 2.644936 3.155754 15 H 3.570701 3.433002 2.777392 1.076304 2.105610 16 H 4.101655 3.334385 2.688096 1.074677 2.171019 6 7 8 9 10 6 C 0.000000 7 H 2.686441 0.000000 8 H 3.192586 2.631053 0.000000 9 H 2.108203 3.201266 1.858259 0.000000 10 H 1.076439 3.280102 4.055309 3.057040 0.000000 11 H 1.075227 2.693193 3.576113 2.485592 1.812072 12 H 2.652718 1.816187 3.124273 3.572013 2.726557 13 H 4.222554 4.257936 2.551756 3.346659 4.591871 14 H 3.517936 3.531711 3.110248 3.648129 3.549190 15 H 2.559609 4.496426 3.978785 3.074406 2.298016 16 H 3.366360 4.994621 3.447313 2.576130 3.633578 11 12 13 14 15 11 H 0.000000 12 H 3.239628 0.000000 13 H 5.084741 3.505039 0.000000 14 H 4.454829 2.133999 1.813135 0.000000 15 H 3.600514 3.467375 3.312917 2.716361 0.000000 16 H 4.260857 4.368293 2.694969 3.201249 1.816691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840327 -1.337796 -0.262571 2 6 0 -1.244188 -0.228322 0.519329 3 6 0 -1.330914 0.924776 -0.273588 4 6 0 0.901418 1.387704 -0.162269 5 6 0 1.064433 0.188069 0.525472 6 6 0 1.411408 -0.941618 -0.178794 7 1 0 -0.862414 -2.337880 0.132897 8 1 0 -1.127615 -0.166354 1.594602 9 1 0 0.714652 0.069476 1.534898 10 1 0 1.731994 -0.838441 -1.201193 11 1 0 1.774353 -1.822346 0.319906 12 1 0 -0.958650 -1.261295 -1.326637 13 1 0 -1.765119 1.823265 0.129520 14 1 0 -1.399264 0.826676 -1.340316 15 1 0 1.249306 1.408216 -1.180593 16 1 0 0.871774 2.341800 0.331444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6046454 3.7883340 2.5020842 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1313401593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.542287158 A.U. after 15 cycles Convg = 0.5799D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023088082 -0.011232105 -0.031907708 2 6 -0.077177174 0.005601156 0.017375369 3 6 0.023563014 -0.005763437 -0.023577377 4 6 0.005480667 0.008652872 -0.019566437 5 6 0.025915190 0.008975991 0.068499901 6 6 0.004878398 -0.005164617 -0.011239660 7 1 0.005268405 0.001288386 0.004494561 8 1 -0.020301758 -0.000119405 -0.006218040 9 1 0.011687903 0.000960818 0.015788897 10 1 -0.001449529 -0.000756314 -0.002646893 11 1 -0.005604891 -0.002376780 -0.007544606 12 1 0.001955641 0.001485127 -0.000173448 13 1 0.005483074 0.000827030 0.006519221 14 1 0.001879255 0.000722277 -0.000924189 15 1 -0.001417322 -0.003122726 -0.001515970 16 1 -0.003248955 0.000021728 -0.007363622 ------------------------------------------------------------------- Cartesian Forces: Max 0.077177174 RMS 0.018469678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036628205 RMS 0.013302863 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 Eigenvalues --- -0.20808 -0.02433 -0.00175 0.00977 0.01719 Eigenvalues --- 0.02254 0.02262 0.02438 0.02591 0.02733 Eigenvalues --- 0.02819 0.02906 0.03049 0.03313 0.05297 Eigenvalues --- 0.05814 0.06032 0.06101 0.06141 0.06836 Eigenvalues --- 0.07154 0.07541 0.07972 0.12106 0.13173 Eigenvalues --- 0.13995 0.17822 0.30333 0.35957 0.36296 Eigenvalues --- 0.38011 0.38062 0.38199 0.38243 0.38501 Eigenvalues --- 0.38750 0.38897 0.38930 0.38958 0.41080 Eigenvalues --- 0.46549 0.687671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R1 1 0.55597 -0.54871 -0.23205 0.22857 0.22751 R4 A13 D27 D1 D25 1 -0.22552 -0.11005 -0.10930 0.10897 -0.10830 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06938 0.22751 -0.00194 -0.20808 2 R2 0.00416 -0.00184 0.00916 -0.02433 3 R3 0.00344 -0.00359 -0.02787 -0.00175 4 R4 -0.06639 -0.22552 0.00823 0.00977 5 R5 0.00002 0.00021 0.00312 0.01719 6 R6 0.56791 0.55597 0.01010 0.02254 7 R7 -0.00418 0.00188 -0.00947 0.02262 8 R8 -0.00349 0.00367 0.00008 0.02438 9 R9 -0.06605 -0.23205 -0.00031 0.02591 10 R10 -0.00348 0.00369 -0.00278 0.02733 11 R11 -0.00419 0.00200 0.00566 0.02819 12 R12 0.06260 0.22857 -0.01268 0.02906 13 R13 -0.00001 -0.00042 0.00024 0.03049 14 R14 0.00345 -0.00356 0.00286 0.03313 15 R15 0.00416 -0.00195 -0.00366 0.05297 16 R16 -0.56852 -0.54871 0.00003 0.05814 17 A1 -0.03841 -0.03293 0.00177 0.06032 18 A2 -0.02143 -0.02876 0.00202 0.06101 19 A3 -0.01968 0.00667 0.00300 0.06141 20 A4 0.00129 0.00112 0.00459 0.06836 21 A5 -0.01485 -0.01340 0.00157 0.07154 22 A6 0.01365 0.01333 -0.00042 0.07541 23 A7 -0.10622 -0.09868 0.00531 0.07972 24 A8 0.03772 0.03169 0.00010 0.12106 25 A9 0.01851 0.02683 0.00046 0.13173 26 A10 -0.03961 0.01264 -0.00609 0.13995 27 A11 -0.01646 -0.02359 0.00815 0.17822 28 A12 0.02016 -0.00618 -0.00012 0.30333 29 A13 -0.10847 -0.11005 0.00552 0.35957 30 A14 -0.02087 -0.02526 0.02314 0.36296 31 A15 -0.03261 0.02086 -0.00556 0.38011 32 A16 0.02568 0.03580 -0.00272 0.38062 33 A17 0.02706 0.02661 -0.00018 0.38199 34 A18 0.02278 -0.00824 0.00119 0.38243 35 A19 -0.00139 -0.00020 -0.00344 0.38501 36 A20 0.01548 0.00600 0.00088 0.38750 37 A21 -0.01437 -0.00551 -0.00235 0.38897 38 A22 -0.02248 -0.03329 0.00053 0.38930 39 A23 -0.02555 -0.02601 0.00251 0.38958 40 A24 -0.02318 0.00780 -0.00521 0.41080 41 A25 0.11156 0.10094 0.00190 0.46549 42 A26 0.03541 -0.01345 0.11569 0.68767 43 A27 0.01709 0.02615 0.000001000.00000 44 A28 0.10400 0.10354 0.000001000.00000 45 A29 0.01881 0.02477 0.000001000.00000 46 A30 0.03640 -0.01666 0.000001000.00000 47 D1 0.17373 0.10897 0.000001000.00000 48 D2 0.16982 0.10261 0.000001000.00000 49 D3 -0.00873 -0.01170 0.000001000.00000 50 D4 -0.01264 -0.01806 0.000001000.00000 51 D5 0.06879 0.06450 0.000001000.00000 52 D6 0.17246 0.10323 0.000001000.00000 53 D7 -0.00946 -0.01600 0.000001000.00000 54 D8 0.06532 0.06386 0.000001000.00000 55 D9 0.16899 0.10259 0.000001000.00000 56 D10 -0.01293 -0.01664 0.000001000.00000 57 D11 0.00232 -0.00022 0.000001000.00000 58 D12 -0.00568 0.00142 0.000001000.00000 59 D13 -0.00238 -0.00803 0.000001000.00000 60 D14 0.00117 0.00633 0.000001000.00000 61 D15 -0.00682 0.00797 0.000001000.00000 62 D16 -0.00352 -0.00149 0.000001000.00000 63 D17 0.00716 -0.00417 0.000001000.00000 64 D18 -0.00084 -0.00253 0.000001000.00000 65 D19 0.00246 -0.01199 0.000001000.00000 66 D20 -0.06921 -0.06353 0.000001000.00000 67 D21 -0.06579 -0.06410 0.000001000.00000 68 D22 0.00660 0.01688 0.000001000.00000 69 D23 0.01002 0.01631 0.000001000.00000 70 D24 -0.17611 -0.10773 0.000001000.00000 71 D25 -0.17269 -0.10830 0.000001000.00000 72 D26 0.00890 0.01590 0.000001000.00000 73 D27 -0.17285 -0.10930 0.000001000.00000 74 D28 0.00975 0.01805 0.000001000.00000 75 D29 -0.17199 -0.10715 0.000001000.00000 76 D30 0.06805 0.06780 0.000001000.00000 77 D31 0.06414 0.06144 0.000001000.00000 78 D32 0.00149 -0.00279 0.000001000.00000 79 D33 -0.00506 0.00172 0.000001000.00000 80 D34 -0.00348 -0.00965 0.000001000.00000 81 D35 0.00033 0.00625 0.000001000.00000 82 D36 -0.00622 0.01075 0.000001000.00000 83 D37 -0.00463 -0.00062 0.000001000.00000 84 D38 0.00791 -0.00432 0.000001000.00000 85 D39 0.00136 0.00019 0.000001000.00000 86 D40 0.00294 -0.01118 0.000001000.00000 87 D41 -0.06817 -0.06707 0.000001000.00000 88 D42 -0.06731 -0.06491 0.000001000.00000 RFO step: Lambda0=1.816503426D-05 Lambda=-4.80437333D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.06669131 RMS(Int)= 0.00365745 Iteration 2 RMS(Cart)= 0.00374872 RMS(Int)= 0.00178448 Iteration 3 RMS(Cart)= 0.00002843 RMS(Int)= 0.00178438 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00178438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67609 -0.02703 0.00000 -0.02837 -0.03029 2.64580 R2 2.03271 -0.00125 0.00000 -0.00334 -0.00334 2.02937 R3 2.02835 -0.00172 0.00000 0.00032 0.00032 2.02867 R4 2.64958 -0.01673 0.00000 -0.02880 -0.03068 2.61890 R5 2.04723 -0.01343 0.00000 -0.00812 -0.00812 2.03911 R6 4.31338 0.02384 0.00000 -0.10675 -0.10634 4.20704 R7 2.03382 -0.00100 0.00000 -0.00311 -0.00311 2.03071 R8 2.02845 -0.00195 0.00000 -0.00001 -0.00001 2.02843 R9 2.63119 -0.01986 0.00000 0.00808 0.01005 2.64124 R10 2.03392 -0.00113 0.00000 -0.00422 -0.00422 2.02970 R11 2.03084 -0.00174 0.00000 -0.00129 -0.00129 2.02955 R12 2.59971 -0.00991 0.00000 0.01965 0.02149 2.62121 R13 2.03122 -0.00809 0.00000 0.01155 0.01155 2.04276 R14 2.03417 -0.00158 0.00000 -0.00511 -0.00511 2.02907 R15 2.03188 -0.00138 0.00000 -0.00125 -0.00125 2.03064 R16 4.32342 0.02638 0.00000 -0.11561 -0.11602 4.20740 A1 2.11713 -0.00098 0.00000 0.03249 0.03128 2.14841 A2 2.04889 -0.00066 0.00000 -0.01849 -0.01715 2.03173 A3 2.01360 0.00167 0.00000 -0.00317 -0.00335 2.01025 A4 1.92806 0.03663 0.00000 0.07128 0.07393 2.00199 A5 2.16778 -0.02159 0.00000 -0.03045 -0.03161 2.13617 A6 2.11873 -0.01853 0.00000 -0.05006 -0.05151 2.06722 A7 1.64960 0.01619 0.00000 -0.01939 -0.02022 1.62938 A8 2.09407 0.00192 0.00000 0.03156 0.02979 2.12385 A9 2.08378 -0.00447 0.00000 -0.00792 -0.00677 2.07701 A10 1.77929 0.00082 0.00000 -0.03466 -0.03366 1.74563 A11 1.70043 -0.01765 0.00000 0.00963 0.00986 1.71029 A12 2.00736 0.00239 0.00000 -0.00300 -0.00336 2.00400 A13 1.53464 0.01741 0.00000 0.11047 0.11580 1.65044 A14 1.84818 -0.02165 0.00000 -0.09873 -0.10074 1.74744 A15 1.74719 0.00417 0.00000 -0.02459 -0.02745 1.71975 A16 2.03298 0.00221 0.00000 0.01526 0.01704 2.05002 A17 2.14269 -0.00613 0.00000 -0.02108 -0.02071 2.12197 A18 2.01159 0.00326 0.00000 0.00972 0.00715 2.01874 A19 2.07621 0.03306 0.00000 -0.04903 -0.05446 2.02175 A20 2.11861 -0.02034 0.00000 0.01612 0.01393 2.13254 A21 2.06262 -0.01500 0.00000 0.00271 0.00114 2.06376 A22 2.07446 -0.00200 0.00000 0.01758 0.01908 2.09354 A23 2.11803 -0.00274 0.00000 -0.02046 -0.01954 2.09849 A24 2.00260 0.00443 0.00000 0.01500 0.01198 2.01457 A25 1.69592 0.01346 0.00000 -0.00284 -0.00405 1.69188 A26 1.73934 0.00494 0.00000 -0.02975 -0.02846 1.71088 A27 1.70364 -0.01957 0.00000 0.00990 0.00982 1.71346 A28 1.48340 0.01990 0.00000 0.09942 0.10423 1.58763 A29 1.84932 -0.02061 0.00000 -0.09953 -0.10180 1.74752 A30 1.77968 0.00039 0.00000 -0.03001 -0.03236 1.74732 D1 -2.97630 -0.01427 0.00000 -0.04543 -0.04632 -3.02263 D2 0.55227 -0.00233 0.00000 -0.01207 -0.01257 0.53970 D3 -0.32987 -0.01375 0.00000 -0.02277 -0.02311 -0.35299 D4 -3.08448 -0.00181 0.00000 0.01059 0.01064 -3.07384 D5 -1.44128 0.02555 0.00000 0.01092 0.01090 -1.43038 D6 2.98183 0.01396 0.00000 0.05599 0.05681 3.03864 D7 0.32405 0.01370 0.00000 0.00918 0.00932 0.33338 D8 1.32598 0.01272 0.00000 -0.01737 -0.01781 1.30817 D9 -0.53409 0.00113 0.00000 0.02770 0.02809 -0.50600 D10 3.09132 0.00087 0.00000 -0.01911 -0.01939 3.07193 D11 0.08902 -0.00770 0.00000 -0.05754 -0.05401 0.03502 D12 2.13065 -0.00241 0.00000 -0.01864 -0.01949 2.11116 D13 -2.05657 -0.00504 0.00000 -0.05517 -0.05347 -2.11004 D14 2.21733 -0.00067 0.00000 -0.03810 -0.03548 2.18185 D15 -2.02423 0.00462 0.00000 0.00081 -0.00097 -2.02519 D16 0.07173 0.00199 0.00000 -0.03573 -0.03494 0.03679 D17 -2.01321 -0.00335 0.00000 -0.04723 -0.04467 -2.05788 D18 0.02842 0.00193 0.00000 -0.00832 -0.01016 0.01827 D19 2.12438 -0.00070 0.00000 -0.04486 -0.04414 2.08025 D20 1.65399 -0.02959 0.00000 -0.16456 -0.16167 1.49232 D21 -1.24134 -0.01694 0.00000 -0.02277 -0.02093 -1.26227 D22 -0.20907 -0.01439 0.00000 -0.11168 -0.11191 -0.32098 D23 -3.10439 -0.00174 0.00000 0.03011 0.02882 -3.07557 D24 -2.87177 -0.01386 0.00000 -0.12406 -0.12257 -2.99434 D25 0.51609 -0.00120 0.00000 0.01772 0.01817 0.53425 D26 0.20335 0.01396 0.00000 0.09941 0.09895 0.30230 D27 2.88330 0.01435 0.00000 0.13343 0.13158 3.01488 D28 3.10660 0.00067 0.00000 -0.03560 -0.03375 3.07285 D29 -0.49664 0.00106 0.00000 -0.00157 -0.00112 -0.49775 D30 1.45817 -0.02894 0.00000 -0.01744 -0.01819 1.43998 D31 -1.29644 -0.01700 0.00000 0.01592 0.01557 -1.28088 D32 -0.05230 0.00264 0.00000 0.07842 0.07496 0.02266 D33 -2.12244 0.00035 0.00000 0.03807 0.03885 -2.08359 D34 2.05991 0.00373 0.00000 0.07609 0.07405 2.13396 D35 -2.20856 -0.00150 0.00000 0.05303 0.05069 -2.15787 D36 2.00449 -0.00380 0.00000 0.01268 0.01457 2.01906 D37 -0.09635 -0.00042 0.00000 0.05070 0.04977 -0.04657 D38 2.02445 0.00069 0.00000 0.06086 0.05847 2.08291 D39 -0.04569 -0.00160 0.00000 0.02051 0.02235 -0.02334 D40 -2.14653 0.00177 0.00000 0.05853 0.05755 -2.08897 D41 -1.63755 0.02675 0.00000 0.15770 0.15479 -1.48276 D42 1.26570 0.01346 0.00000 0.02270 0.02209 1.28779 Item Value Threshold Converged? Maximum Force 0.036628 0.000450 NO RMS Force 0.013303 0.000300 NO Maximum Displacement 0.297773 0.001800 NO RMS Displacement 0.067937 0.001200 NO Predicted change in Energy=-2.389289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882942 2.195146 -1.407597 2 6 0 -0.354776 0.944829 -1.751135 3 6 0 -0.721787 -0.090870 -0.906596 4 6 0 0.839041 0.409980 0.599803 5 6 0 1.312229 1.525373 -0.096982 6 6 0 0.636483 2.714346 0.134770 7 1 0 -0.774214 3.067259 -2.024726 8 1 0 0.548117 0.838605 -2.332385 9 1 0 1.889545 1.433927 -1.006306 10 1 0 0.004264 2.812336 0.997096 11 1 0 1.009641 3.636758 -0.270945 12 1 0 -1.748854 2.189712 -0.773069 13 1 0 -0.458032 -1.111154 -1.116903 14 1 0 -1.582096 0.031419 -0.276434 15 1 0 0.220884 0.588854 1.459755 16 1 0 1.370504 -0.523287 0.594973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400097 0.000000 3 C 2.345814 1.385863 0.000000 4 C 3.190877 2.690384 2.226269 0.000000 5 C 2.642931 2.419123 2.721202 1.397683 0.000000 6 C 2.226458 2.769552 3.286119 2.359531 1.387083 7 H 1.073895 2.180708 3.350633 4.068400 3.232160 8 H 2.177927 1.079051 2.123548 2.977597 2.460192 9 H 2.902960 2.414739 3.025559 2.175227 1.080984 10 H 2.636400 3.342045 3.546801 2.574104 2.136365 11 H 2.636682 3.361410 4.158979 3.346551 2.140039 12 H 1.073526 2.109455 2.504745 3.427743 3.204477 13 H 3.346143 2.154061 1.074605 2.635019 3.335467 14 H 2.539697 2.124941 1.073401 2.602499 3.262088 15 H 3.467033 3.281451 2.636337 1.074073 2.119324 16 H 4.059333 3.261315 2.611394 1.073994 2.163147 6 7 8 9 10 6 C 0.000000 7 H 2.603467 0.000000 8 H 3.100495 2.609619 0.000000 9 H 2.124075 3.286422 1.977959 0.000000 10 H 1.073736 3.130882 3.908559 3.076999 0.000000 11 H 1.074567 2.565584 3.506023 2.483436 1.816145 12 H 2.605618 1.812914 3.087561 3.723380 2.567989 13 H 4.171223 4.287569 2.508245 3.464216 4.480679 14 H 3.505606 3.595208 3.068597 3.814713 3.445564 15 H 2.538903 4.390254 3.814418 3.095164 2.281414 16 H 3.351543 4.935044 3.331741 2.581509 3.626940 11 12 13 14 15 11 H 0.000000 12 H 3.155213 0.000000 13 H 5.041069 3.560921 0.000000 14 H 4.440225 2.220964 1.809801 0.000000 15 H 3.592657 3.380550 3.160716 2.564336 0.000000 16 H 4.264506 4.354572 2.572869 3.128081 1.818332 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700866 -1.424159 -0.211577 2 6 0 -1.186580 -0.330327 0.514981 3 6 0 -1.420557 0.808353 -0.239525 4 6 0 0.715160 1.435264 -0.195122 5 6 0 1.143960 0.318204 0.527254 6 6 0 1.439246 -0.810240 -0.223357 7 1 0 -0.574113 -2.401617 0.214757 8 1 0 -1.016413 -0.218699 1.574666 9 1 0 0.918856 0.190025 1.576742 10 1 0 1.604675 -0.722607 -1.280648 11 1 0 1.884610 -1.669452 0.243657 12 1 0 -0.870513 -1.406662 -1.271470 13 1 0 -1.880649 1.681924 0.184695 14 1 0 -1.526593 0.714944 -1.303583 15 1 0 0.927752 1.455820 -1.247744 16 1 0 0.590210 2.393758 0.273002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5942580 3.8595051 2.5293639 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8655981174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.562950682 A.U. after 15 cycles Convg = 0.3615D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015467445 -0.008927223 -0.015277042 2 6 -0.053427199 0.003426509 0.003911276 3 6 0.015539815 -0.001695206 -0.009103532 4 6 0.016763932 0.004985375 -0.020460992 5 6 -0.002127877 0.007560223 0.058913535 6 6 0.011473141 -0.005702131 -0.019944973 7 1 0.004509033 -0.001282916 0.000462726 8 1 -0.015158748 0.001185762 -0.009193947 9 1 0.008120592 -0.000067884 0.016872148 10 1 0.000855024 -0.001109195 0.000007676 11 1 -0.003993613 -0.000535335 -0.003743946 12 1 -0.000276101 0.002563100 -0.000012044 13 1 0.004607749 0.001559404 0.001985731 14 1 -0.000287461 0.000080564 -0.000491097 15 1 0.000095823 -0.001492089 -0.000144230 16 1 -0.002161554 -0.000548959 -0.003781288 ------------------------------------------------------------------- Cartesian Forces: Max 0.058913535 RMS 0.013961923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025588086 RMS 0.010210421 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 --- -0.20803 -0.00919 0.00566 0.01004 0.01798 Eigenvalues --- 0.02257 0.02273 0.02460 0.02594 0.02718 Eigenvalues --- 0.02819 0.03025 0.03123 0.04005 0.05322 Eigenvalues --- 0.05796 0.06022 0.06092 0.06280 0.06973 Eigenvalues --- 0.07098 0.07540 0.08203 0.11826 0.12895 Eigenvalues --- 0.14232 0.17707 0.30246 0.35972 0.36223 Eigenvalues --- 0.38024 0.38064 0.38198 0.38244 0.38500 Eigenvalues --- 0.38751 0.38904 0.38931 0.38961 0.41155 Eigenvalues --- 0.46431 0.690711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R1 R12 1 0.55907 -0.55322 -0.23206 0.22808 0.22807 R4 D1 D24 D27 D25 1 -0.22578 0.10846 -0.10698 -0.10675 -0.10605 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06844 0.22808 -0.00044 -0.20803 2 R2 0.00417 -0.00186 0.01586 -0.00919 3 R3 0.00346 -0.00355 0.01686 0.00566 4 R4 -0.06487 -0.22578 0.00998 0.01004 5 R5 0.00000 0.00021 0.00203 0.01798 6 R6 0.56967 0.55907 -0.00099 0.02257 7 R7 -0.00417 0.00187 -0.00980 0.02273 8 R8 -0.00347 0.00370 -0.00198 0.02460 9 R9 -0.06744 -0.23206 0.00015 0.02594 10 R10 -0.00347 0.00367 -0.00106 0.02718 11 R11 -0.00417 0.00200 0.00163 0.02819 12 R12 0.06375 0.22807 0.00133 0.03025 13 R13 0.00000 -0.00043 0.00973 0.03123 14 R14 0.00346 -0.00357 0.01281 0.04005 15 R15 0.00417 -0.00194 -0.00404 0.05322 16 R16 -0.56981 -0.55322 0.00000 0.05796 17 A1 -0.03484 -0.03089 0.00116 0.06022 18 A2 -0.02151 -0.02807 0.00182 0.06092 19 A3 -0.01847 0.00753 0.00272 0.06280 20 A4 0.00133 0.00094 0.00416 0.06973 21 A5 -0.01458 -0.01246 0.00158 0.07098 22 A6 0.01361 0.01260 -0.00011 0.07540 23 A7 -0.10424 -0.09518 -0.00471 0.08203 24 A8 0.03242 0.02883 0.00030 0.11826 25 A9 0.01702 0.02473 0.00100 0.12895 26 A10 -0.03861 0.01085 -0.00029 0.14232 27 A11 -0.01627 -0.02268 0.00379 0.17707 28 A12 0.01819 -0.00755 0.00111 0.30246 29 A13 -0.10931 -0.10597 0.00384 0.35972 30 A14 -0.01802 -0.02476 0.01685 0.36223 31 A15 -0.03567 0.01625 0.00371 0.38024 32 A16 0.02310 0.03385 0.00259 0.38064 33 A17 0.03190 0.02675 -0.00015 0.38198 34 A18 0.01977 -0.00784 -0.00005 0.38244 35 A19 -0.00132 -0.00013 -0.00135 0.38500 36 A20 0.01498 0.00570 -0.00011 0.38751 37 A21 -0.01406 -0.00544 -0.00052 0.38904 38 A22 -0.01846 -0.03021 0.00021 0.38931 39 A23 -0.02900 -0.02538 0.00205 0.38961 40 A24 -0.01938 0.00819 0.00121 0.41155 41 A25 0.10985 0.09853 0.00145 0.46431 42 A26 0.03391 -0.01241 0.08805 0.69071 43 A27 0.01812 0.02578 0.000001000.00000 44 A28 0.10383 0.10013 0.000001000.00000 45 A29 0.01608 0.02294 0.000001000.00000 46 A30 0.04000 -0.01208 0.000001000.00000 47 D1 0.17537 0.10846 0.000001000.00000 48 D2 0.17083 0.10239 0.000001000.00000 49 D3 -0.00797 -0.01227 0.000001000.00000 50 D4 -0.01250 -0.01834 0.000001000.00000 51 D5 0.06601 0.06025 0.000001000.00000 52 D6 0.17302 0.10306 0.000001000.00000 53 D7 -0.01001 -0.01666 0.000001000.00000 54 D8 0.06325 0.05975 0.000001000.00000 55 D9 0.17026 0.10256 0.000001000.00000 56 D10 -0.01277 -0.01716 0.000001000.00000 57 D11 0.00005 -0.00282 0.000001000.00000 58 D12 -0.00663 0.00116 0.000001000.00000 59 D13 -0.00075 -0.00906 0.000001000.00000 60 D14 0.00046 0.00526 0.000001000.00000 61 D15 -0.00623 0.00924 0.000001000.00000 62 D16 -0.00034 -0.00098 0.000001000.00000 63 D17 0.00550 -0.00607 0.000001000.00000 64 D18 -0.00119 -0.00209 0.000001000.00000 65 D19 0.00470 -0.01231 0.000001000.00000 66 D20 -0.06864 -0.06358 0.000001000.00000 67 D21 -0.06414 -0.06264 0.000001000.00000 68 D22 0.00782 0.01649 0.000001000.00000 69 D23 0.01232 0.01743 0.000001000.00000 70 D24 -0.17509 -0.10698 0.000001000.00000 71 D25 -0.17060 -0.10605 0.000001000.00000 72 D26 0.01007 0.01738 0.000001000.00000 73 D27 -0.17240 -0.10675 0.000001000.00000 74 D28 0.01239 0.01902 0.000001000.00000 75 D29 -0.17009 -0.10511 0.000001000.00000 76 D30 0.06657 0.06338 0.000001000.00000 77 D31 0.06204 0.05731 0.000001000.00000 78 D32 0.00053 -0.00390 0.000001000.00000 79 D33 -0.00519 0.00235 0.000001000.00000 80 D34 -0.00144 -0.00957 0.000001000.00000 81 D35 0.00015 0.00595 0.000001000.00000 82 D36 -0.00557 0.01221 0.000001000.00000 83 D37 -0.00182 0.00029 0.000001000.00000 84 D38 0.00720 -0.00493 0.000001000.00000 85 D39 0.00148 0.00132 0.000001000.00000 86 D40 0.00523 -0.01060 0.000001000.00000 87 D41 -0.06761 -0.06440 0.000001000.00000 88 D42 -0.06529 -0.06277 0.000001000.00000 RFO step: Lambda0=9.406663033D-07 Lambda=-3.60389601D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.06932387 RMS(Int)= 0.00260375 Iteration 2 RMS(Cart)= 0.00305862 RMS(Int)= 0.00107401 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00107400 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64580 -0.01796 0.00000 -0.01211 -0.01131 2.63449 R2 2.02937 -0.00085 0.00000 0.00006 0.00006 2.02943 R3 2.02867 0.00020 0.00000 -0.00058 -0.00058 2.02809 R4 2.61890 -0.00785 0.00000 0.03292 0.03389 2.65279 R5 2.03911 -0.00785 0.00000 0.00510 0.00510 2.04421 R6 4.20704 0.01987 0.00000 -0.13948 -0.13894 4.06809 R7 2.03071 -0.00074 0.00000 -0.00149 -0.00149 2.02922 R8 2.02843 -0.00005 0.00000 -0.00059 -0.00059 2.02785 R9 2.64124 -0.01886 0.00000 -0.02900 -0.02987 2.61137 R10 2.02970 -0.00042 0.00000 0.00004 0.00004 2.02975 R11 2.02955 -0.00058 0.00000 -0.00016 -0.00016 2.02939 R12 2.62121 -0.01155 0.00000 0.01246 0.01150 2.63270 R13 2.04276 -0.00985 0.00000 -0.00081 -0.00081 2.04195 R14 2.02907 -0.00060 0.00000 0.00024 0.00024 2.02931 R15 2.03064 -0.00043 0.00000 -0.00161 -0.00161 2.02903 R16 4.20740 0.01994 0.00000 -0.14029 -0.14081 4.06659 A1 2.14841 -0.00447 0.00000 -0.01527 -0.01504 2.13338 A2 2.03173 0.00270 0.00000 0.03034 0.03021 2.06195 A3 2.01025 0.00117 0.00000 -0.00612 -0.00655 2.00370 A4 2.00199 0.02344 0.00000 -0.02711 -0.02970 1.97229 A5 2.13617 -0.01583 0.00000 -0.04934 -0.04901 2.08716 A6 2.06722 -0.01007 0.00000 0.03804 0.03534 2.10256 A7 1.62938 0.01394 0.00000 0.12210 0.12305 1.75242 A8 2.12385 -0.00090 0.00000 0.01473 0.01582 2.13968 A9 2.07701 -0.00235 0.00000 -0.02741 -0.02657 2.05044 A10 1.74563 0.00142 0.00000 -0.04977 -0.05267 1.69296 A11 1.71029 -0.01400 0.00000 -0.05596 -0.05488 1.65541 A12 2.00400 0.00227 0.00000 0.00332 0.00106 2.00506 A13 1.65044 0.01009 0.00000 -0.01659 -0.01805 1.63239 A14 1.74744 -0.01605 0.00000 -0.01689 -0.01589 1.73155 A15 1.71975 0.00620 0.00000 0.00144 0.00172 1.72147 A16 2.05002 0.00136 0.00000 0.03026 0.03082 2.08084 A17 2.12197 -0.00299 0.00000 -0.01218 -0.01280 2.10918 A18 2.01874 0.00116 0.00000 -0.00361 -0.00391 2.01483 A19 2.02175 0.02559 0.00000 0.02517 0.02598 2.04773 A20 2.13254 -0.01687 0.00000 -0.06650 -0.06746 2.06508 A21 2.06376 -0.01117 0.00000 0.02125 0.01996 2.08373 A22 2.09354 -0.00366 0.00000 -0.02684 -0.02611 2.06743 A23 2.09849 0.00051 0.00000 0.01705 0.01739 2.11588 A24 2.01457 0.00220 0.00000 0.00481 0.00395 2.01852 A25 1.69188 0.00853 0.00000 0.03521 0.03654 1.72842 A26 1.71088 0.00701 0.00000 0.00103 0.00080 1.71168 A27 1.71346 -0.01536 0.00000 -0.05981 -0.06059 1.65287 A28 1.58763 0.01559 0.00000 0.07078 0.06950 1.65713 A29 1.74752 -0.01500 0.00000 -0.01534 -0.01510 1.73242 A30 1.74732 0.00111 0.00000 -0.04557 -0.04496 1.70236 D1 -3.02263 -0.01002 0.00000 -0.09676 -0.09512 -3.11774 D2 0.53970 -0.00198 0.00000 -0.00799 -0.00943 0.53027 D3 -0.35299 -0.01102 0.00000 -0.07616 -0.07492 -0.42790 D4 -3.07384 -0.00298 0.00000 0.01261 0.01076 -3.06308 D5 -1.43038 0.02011 0.00000 0.10205 0.10275 -1.32763 D6 3.03864 0.00954 0.00000 0.07891 0.07845 3.11709 D7 0.33338 0.01158 0.00000 0.10314 0.10337 0.43675 D8 1.30817 0.01049 0.00000 -0.00467 -0.00559 1.30257 D9 -0.50600 -0.00008 0.00000 -0.02781 -0.02989 -0.53589 D10 3.07193 0.00196 0.00000 -0.00358 -0.00497 3.06696 D11 0.03502 -0.00248 0.00000 -0.02209 -0.02339 0.01163 D12 2.11116 -0.00163 0.00000 0.00185 0.00126 2.11242 D13 -2.11004 -0.00292 0.00000 -0.00601 -0.00651 -2.11655 D14 2.18185 0.00031 0.00000 0.01428 0.01241 2.19425 D15 -2.02519 0.00117 0.00000 0.03823 0.03705 -1.98814 D16 0.03679 -0.00013 0.00000 0.03037 0.02928 0.06607 D17 -2.05788 -0.00074 0.00000 -0.00970 -0.00930 -2.06717 D18 0.01827 0.00012 0.00000 0.01424 0.01535 0.03362 D19 2.08025 -0.00118 0.00000 0.00638 0.00758 2.08783 D20 1.49232 -0.02416 0.00000 -0.06317 -0.06262 1.42970 D21 -1.26227 -0.01532 0.00000 -0.01214 -0.01241 -1.27468 D22 -0.32098 -0.01164 0.00000 -0.04098 -0.04014 -0.36112 D23 -3.07557 -0.00280 0.00000 0.01005 0.01007 -3.06550 D24 -2.99434 -0.01087 0.00000 -0.07493 -0.07472 -3.06906 D25 0.53425 -0.00204 0.00000 -0.02390 -0.02451 0.50974 D26 0.30230 0.01213 0.00000 0.06623 0.06688 0.36918 D27 3.01488 0.01012 0.00000 0.05410 0.05521 3.07009 D28 3.07285 0.00190 0.00000 -0.00321 -0.00412 3.06873 D29 -0.49775 -0.00011 0.00000 -0.01534 -0.01579 -0.51355 D30 1.43998 -0.02333 0.00000 -0.11835 -0.11697 1.32301 D31 -1.28088 -0.01529 0.00000 -0.02958 -0.03129 -1.31216 D32 0.02266 -0.00340 0.00000 -0.06058 -0.05873 -0.03607 D33 -2.08359 -0.00116 0.00000 -0.04658 -0.04534 -2.12893 D34 2.13396 0.00066 0.00000 -0.03346 -0.03305 2.10091 D35 -2.15787 -0.00268 0.00000 -0.05400 -0.05308 -2.21095 D36 2.01906 -0.00044 0.00000 -0.04000 -0.03969 1.97937 D37 -0.04657 0.00139 0.00000 -0.02688 -0.02740 -0.07397 D38 2.08291 -0.00197 0.00000 -0.03405 -0.03352 2.04940 D39 -0.02334 0.00027 0.00000 -0.02005 -0.02013 -0.04347 D40 -2.08897 0.00210 0.00000 -0.00693 -0.00784 -2.09681 D41 -1.48276 0.02085 0.00000 0.04589 0.04843 -1.43433 D42 1.28779 0.01062 0.00000 -0.02354 -0.02257 1.26522 Item Value Threshold Converged? Maximum Force 0.025588 0.000450 NO RMS Force 0.010210 0.000300 NO Maximum Displacement 0.208352 0.001800 NO RMS Displacement 0.069040 0.001200 NO Predicted change in Energy=-1.560627D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878364 2.209992 -1.399589 2 6 0 -0.386708 0.971019 -1.807968 3 6 0 -0.650776 -0.054728 -0.886687 4 6 0 0.820061 0.388898 0.621338 5 6 0 1.304452 1.492688 -0.054385 6 6 0 0.602568 2.687816 0.086817 7 1 0 -0.777568 3.093154 -2.002236 8 1 0 0.488157 0.926424 -2.442640 9 1 0 1.902036 1.330129 -0.939860 10 1 0 -0.039939 2.806230 0.939077 11 1 0 0.958771 3.598385 -0.356858 12 1 0 -1.701902 2.225979 -0.711599 13 1 0 -0.360046 -1.074292 -1.057111 14 1 0 -1.492128 0.071557 -0.232696 15 1 0 0.166678 0.533465 1.461499 16 1 0 1.352714 -0.543482 0.606218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394114 0.000000 3 C 2.333200 1.403798 0.000000 4 C 3.207051 2.774290 2.152743 0.000000 5 C 2.662478 2.491429 2.628714 1.381879 0.000000 6 C 2.151947 2.741582 3.168616 2.370241 1.393166 7 H 1.073927 2.166558 3.342109 4.092501 3.269622 8 H 2.145433 1.081751 2.163520 3.128427 2.586650 9 H 2.952309 2.474049 2.904738 2.119888 1.080554 10 H 2.554959 3.321823 3.448422 2.585354 2.125970 11 H 2.527842 3.289238 4.026983 3.358112 2.155213 12 H 1.073220 2.122895 2.517369 3.392917 3.163513 13 H 3.342525 2.178944 1.073815 2.520073 3.219534 14 H 2.512220 2.124256 1.073091 2.485215 3.142016 15 H 3.476878 3.344713 2.555030 1.074095 2.124275 16 H 4.072172 3.338802 2.545902 1.073908 2.141194 6 7 8 9 10 6 C 0.000000 7 H 2.536379 0.000000 8 H 3.084437 2.547693 0.000000 9 H 2.141494 3.378932 2.102470 0.000000 10 H 1.073864 3.045939 3.904942 3.079050 0.000000 11 H 1.073715 2.444873 3.422184 2.524802 1.817795 12 H 2.482205 1.808903 3.079238 3.720620 2.413202 13 H 4.048291 4.293623 2.577208 3.303332 4.375579 14 H 3.366697 3.573782 3.088070 3.688418 3.310640 15 H 2.592485 4.409204 3.937013 3.068007 2.341170 16 H 3.357645 4.956537 3.493367 2.490487 3.642917 11 12 13 14 15 11 H 0.000000 12 H 3.014717 0.000000 13 H 4.905461 3.579350 0.000000 14 H 4.296607 2.216954 1.809486 0.000000 15 H 3.650694 3.328446 3.034092 2.415635 0.000000 16 H 4.270569 4.328652 2.445806 3.029055 1.816040 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281967 0.928536 -0.239962 2 6 0 1.272060 -0.254428 0.497637 3 6 0 0.786205 -1.351369 -0.231275 4 6 0 -1.326042 -0.937335 -0.195321 5 6 0 -1.171299 0.231860 0.524836 6 6 0 -0.821670 1.378597 -0.184858 7 1 0 1.644866 1.853967 0.166488 8 1 0 1.151746 -0.213023 1.571879 9 1 0 -0.917592 0.158758 1.572637 10 1 0 -1.019856 1.407705 -1.239875 11 1 0 -0.748774 2.333355 0.300926 12 1 0 1.328768 0.857597 -1.309812 13 1 0 0.732482 -2.341573 0.180659 14 1 0 0.868348 -1.311000 -1.300456 15 1 0 -1.508383 -0.881894 -1.252372 16 1 0 -1.658931 -1.839063 0.283585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5852261 3.9666926 2.5635704 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9225221388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.574187325 A.U. after 15 cycles Convg = 0.3628D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012809694 0.000226735 -0.012689539 2 6 -0.037819424 -0.005591833 0.021497265 3 6 0.012951047 0.000143767 -0.018764962 4 6 0.008087063 -0.002288260 -0.014673765 5 6 -0.002774512 0.016707966 0.040640050 6 6 0.012801615 -0.009017487 -0.015921790 7 1 0.002021071 -0.001056265 -0.000719575 8 1 -0.014958067 -0.003970348 -0.005933865 9 1 0.007783556 0.005342527 0.013695250 10 1 0.001138394 0.000852319 0.000821915 11 1 0.000095477 -0.001042045 -0.001029524 12 1 -0.002007790 0.000061081 -0.002192773 13 1 0.001372226 0.001167967 -0.002214285 14 1 -0.001648788 -0.001628180 -0.001331226 15 1 0.001377544 0.000404442 0.000797204 16 1 -0.001229106 -0.000312385 -0.001980380 ------------------------------------------------------------------- Cartesian Forces: Max 0.040640050 RMS 0.011260374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021316720 RMS 0.008112439 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20791 0.00348 0.00926 0.01166 0.01869 Eigenvalues --- 0.02239 0.02253 0.02495 0.02636 0.02748 Eigenvalues --- 0.02833 0.02998 0.03869 0.04373 0.05594 Eigenvalues --- 0.05772 0.06067 0.06258 0.06615 0.06911 Eigenvalues --- 0.07067 0.07839 0.09137 0.11385 0.13282 Eigenvalues --- 0.14229 0.17184 0.30076 0.35969 0.36148 Eigenvalues --- 0.38049 0.38197 0.38240 0.38487 0.38533 Eigenvalues --- 0.38751 0.38905 0.38929 0.39322 0.41155 Eigenvalues --- 0.46285 0.690981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R4 1 0.56144 -0.55852 0.23025 -0.23022 -0.22715 R1 D27 D24 D25 D1 1 0.22580 -0.10669 -0.10482 -0.10471 0.10460 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06641 0.22580 0.00022 -0.20791 2 R2 0.00417 -0.00184 -0.00983 0.00348 3 R3 0.00347 -0.00357 -0.00122 0.00926 4 R4 -0.06782 -0.22715 -0.01318 0.01166 5 R5 0.00000 0.00032 0.00033 0.01869 6 R6 0.57120 0.56144 0.00687 0.02239 7 R7 -0.00417 0.00186 0.00277 0.02253 8 R8 -0.00346 0.00366 -0.00059 0.02495 9 R9 -0.06433 -0.23022 0.00098 0.02636 10 R10 -0.00346 0.00368 0.00106 0.02748 11 R11 -0.00417 0.00199 -0.00095 0.02833 12 R12 0.06582 0.23025 -0.00015 0.02998 13 R13 0.00000 -0.00044 0.00473 0.03869 14 R14 0.00347 -0.00355 -0.01284 0.04373 15 R15 0.00417 -0.00195 -0.00015 0.05594 16 R16 -0.57115 -0.55852 0.00006 0.05772 17 A1 -0.03661 -0.03120 0.00134 0.06067 18 A2 -0.01741 -0.02423 0.00147 0.06258 19 A3 -0.01652 0.00763 0.00392 0.06615 20 A4 -0.00055 -0.00056 0.00202 0.06911 21 A5 -0.01277 -0.01138 0.00118 0.07067 22 A6 0.01314 0.01222 -0.00226 0.07839 23 A7 -0.10819 -0.09431 -0.00505 0.09137 24 A8 0.03694 0.02957 -0.00104 0.11385 25 A9 0.01917 0.02660 -0.00490 0.13282 26 A10 -0.03627 0.00910 -0.00327 0.14229 27 A11 -0.01611 -0.02396 0.00383 0.17184 28 A12 0.01646 -0.00731 0.00055 0.30076 29 A13 -0.10440 -0.09931 0.00490 0.35969 30 A14 -0.01637 -0.02264 0.01259 0.36148 31 A15 -0.03939 0.01106 -0.00007 0.38049 32 A16 0.01983 0.03074 -0.00005 0.38197 33 A17 0.02942 0.02514 -0.00009 0.38240 34 A18 0.01859 -0.00830 -0.00221 0.38487 35 A19 0.00048 0.00097 0.00359 0.38533 36 A20 0.01404 0.00418 0.00043 0.38751 37 A21 -0.01434 -0.00469 0.00003 0.38905 38 A22 -0.02159 -0.03295 -0.00006 0.38929 39 A23 -0.02967 -0.02417 0.00621 0.39322 40 A24 -0.01839 0.00816 -0.00188 0.41155 41 A25 0.10596 0.09226 0.00287 0.46285 42 A26 0.03795 -0.00667 0.07012 0.69098 43 A27 0.01583 0.02323 0.000001000.00000 44 A28 0.10672 0.10066 0.000001000.00000 45 A29 0.01682 0.02390 0.000001000.00000 46 A30 0.03780 -0.01182 0.000001000.00000 47 D1 0.17296 0.10460 0.000001000.00000 48 D2 0.16911 0.10017 0.000001000.00000 49 D3 -0.00988 -0.01461 0.000001000.00000 50 D4 -0.01373 -0.01905 0.000001000.00000 51 D5 0.06517 0.05893 0.000001000.00000 52 D6 0.17390 0.10409 0.000001000.00000 53 D7 -0.00927 -0.01464 0.000001000.00000 54 D8 0.06066 0.05576 0.000001000.00000 55 D9 0.16939 0.10092 0.000001000.00000 56 D10 -0.01378 -0.01782 0.000001000.00000 57 D11 0.00078 -0.00304 0.000001000.00000 58 D12 -0.00498 0.00250 0.000001000.00000 59 D13 -0.00010 -0.00908 0.000001000.00000 60 D14 -0.00171 0.00466 0.000001000.00000 61 D15 -0.00747 0.01020 0.000001000.00000 62 D16 -0.00259 -0.00138 0.000001000.00000 63 D17 0.00663 -0.00564 0.000001000.00000 64 D18 0.00087 -0.00010 0.000001000.00000 65 D19 0.00574 -0.01168 0.000001000.00000 66 D20 -0.06706 -0.06071 0.000001000.00000 67 D21 -0.06380 -0.06060 0.000001000.00000 68 D22 0.00950 0.01809 0.000001000.00000 69 D23 0.01276 0.01820 0.000001000.00000 70 D24 -0.17309 -0.10482 0.000001000.00000 71 D25 -0.16983 -0.10471 0.000001000.00000 72 D26 0.00877 0.01687 0.000001000.00000 73 D27 -0.17425 -0.10669 0.000001000.00000 74 D28 0.01286 0.01908 0.000001000.00000 75 D29 -0.17016 -0.10449 0.000001000.00000 76 D30 0.06470 0.05896 0.000001000.00000 77 D31 0.06084 0.05453 0.000001000.00000 78 D32 0.00088 -0.00356 0.000001000.00000 79 D33 -0.00549 0.00186 0.000001000.00000 80 D34 0.00011 -0.00924 0.000001000.00000 81 D35 -0.00157 0.00516 0.000001000.00000 82 D36 -0.00794 0.01058 0.000001000.00000 83 D37 -0.00234 -0.00052 0.000001000.00000 84 D38 0.00612 -0.00616 0.000001000.00000 85 D39 -0.00025 -0.00074 0.000001000.00000 86 D40 0.00535 -0.01184 0.000001000.00000 87 D41 -0.06764 -0.06176 0.000001000.00000 88 D42 -0.06354 -0.05955 0.000001000.00000 RFO step: Lambda0=2.390884866D-07 Lambda=-2.16996472D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.06114903 RMS(Int)= 0.00307349 Iteration 2 RMS(Cart)= 0.00375264 RMS(Int)= 0.00136356 Iteration 3 RMS(Cart)= 0.00001422 RMS(Int)= 0.00136351 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00136351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63449 -0.00800 0.00000 -0.00361 -0.00490 2.62960 R2 2.02943 -0.00028 0.00000 -0.00056 -0.00056 2.02886 R3 2.02809 0.00014 0.00000 0.00447 0.00447 2.03256 R4 2.65279 -0.01579 0.00000 -0.03158 -0.03314 2.61966 R5 2.04421 -0.00845 0.00000 0.00034 0.00034 2.04455 R6 4.06809 0.01863 0.00000 -0.14544 -0.14526 3.92284 R7 2.02922 -0.00039 0.00000 -0.00023 -0.00023 2.02899 R8 2.02785 0.00029 0.00000 0.00455 0.00455 2.03240 R9 2.61137 -0.00534 0.00000 0.01964 0.02126 2.63264 R10 2.02975 -0.00016 0.00000 0.00030 0.00030 2.03004 R11 2.02939 -0.00031 0.00000 -0.00018 -0.00018 2.02921 R12 2.63270 -0.01413 0.00000 -0.01405 -0.01282 2.61988 R13 2.04195 -0.00772 0.00000 0.00423 0.00423 2.04618 R14 2.02931 0.00007 0.00000 0.00092 0.00092 2.03023 R15 2.02903 -0.00043 0.00000 0.00056 0.00056 2.02959 R16 4.06659 0.01790 0.00000 -0.14735 -0.14753 3.91906 A1 2.13338 -0.00102 0.00000 -0.00820 -0.01012 2.12326 A2 2.06195 -0.00157 0.00000 -0.02569 -0.02531 2.03664 A3 2.00370 0.00100 0.00000 0.00384 0.00287 2.00657 A4 1.97229 0.02132 0.00000 0.04744 0.04971 2.02200 A5 2.08716 -0.01074 0.00000 -0.02343 -0.02457 2.06259 A6 2.10256 -0.01156 0.00000 -0.04101 -0.04264 2.05992 A7 1.75242 0.00494 0.00000 0.00184 -0.00130 1.75112 A8 2.13968 -0.00269 0.00000 -0.01813 -0.01924 2.12044 A9 2.05044 0.00032 0.00000 -0.00820 -0.00705 2.04339 A10 1.69296 0.00726 0.00000 0.03107 0.03280 1.72576 A11 1.65541 -0.00940 0.00000 0.02191 0.02269 1.67810 A12 2.00506 0.00084 0.00000 0.00273 0.00152 2.00658 A13 1.63239 0.01037 0.00000 0.12692 0.12811 1.76050 A14 1.73155 -0.01135 0.00000 -0.06404 -0.06370 1.66784 A15 1.72147 0.00349 0.00000 -0.01876 -0.02060 1.70087 A16 2.08084 -0.00105 0.00000 -0.01444 -0.01414 2.06670 A17 2.10918 -0.00140 0.00000 -0.00508 -0.00548 2.10369 A18 2.01483 0.00118 0.00000 -0.00079 -0.00226 2.01258 A19 2.04773 0.01967 0.00000 -0.02326 -0.02851 2.01922 A20 2.06508 -0.00984 0.00000 0.00115 -0.00005 2.06502 A21 2.08373 -0.01149 0.00000 -0.02440 -0.02470 2.05903 A22 2.06743 0.00099 0.00000 0.00662 0.00644 2.07387 A23 2.11588 -0.00319 0.00000 -0.01645 -0.01695 2.09893 A24 2.01852 0.00081 0.00000 -0.00682 -0.00716 2.01136 A25 1.72842 0.00697 0.00000 0.03920 0.03703 1.76545 A26 1.71168 0.00425 0.00000 0.00343 0.00558 1.71726 A27 1.65287 -0.00821 0.00000 0.02651 0.02675 1.67962 A28 1.65713 0.00837 0.00000 0.08962 0.09071 1.74784 A29 1.73242 -0.01225 0.00000 -0.06291 -0.06323 1.66919 A30 1.70236 0.00655 0.00000 0.00859 0.00790 1.71026 D1 -3.11774 -0.00489 0.00000 -0.02565 -0.02757 3.13788 D2 0.53027 -0.00008 0.00000 0.01802 0.01728 0.54755 D3 -0.42790 -0.00869 0.00000 -0.10109 -0.10152 -0.52943 D4 -3.06308 -0.00388 0.00000 -0.05742 -0.05667 -3.11975 D5 -1.32763 0.01691 0.00000 0.06730 0.06801 -1.25963 D6 3.11709 0.00535 0.00000 0.03404 0.03552 -3.13058 D7 0.43675 0.00885 0.00000 0.09147 0.09158 0.52833 D8 1.30257 0.01244 0.00000 0.02919 0.02900 1.33157 D9 -0.53589 0.00088 0.00000 -0.00408 -0.00349 -0.53938 D10 3.06696 0.00439 0.00000 0.05336 0.05257 3.11953 D11 0.01163 -0.00015 0.00000 -0.01487 -0.01169 -0.00006 D12 2.11242 -0.00080 0.00000 -0.01192 -0.01172 2.10070 D13 -2.11655 -0.00155 0.00000 -0.03411 -0.03288 -2.14943 D14 2.19425 0.00065 0.00000 -0.02383 -0.02198 2.17227 D15 -1.98814 0.00000 0.00000 -0.02088 -0.02201 -2.01015 D16 0.06607 -0.00075 0.00000 -0.04306 -0.04317 0.02290 D17 -2.06717 0.00095 0.00000 -0.01239 -0.01005 -2.07723 D18 0.03362 0.00030 0.00000 -0.00944 -0.01008 0.02353 D19 2.08783 -0.00045 0.00000 -0.03162 -0.03124 2.05658 D20 1.42970 -0.01722 0.00000 -0.15594 -0.15527 1.27443 D21 -1.27468 -0.01042 0.00000 -0.03914 -0.03867 -1.31335 D22 -0.36112 -0.00994 0.00000 -0.15336 -0.15302 -0.51414 D23 -3.06550 -0.00313 0.00000 -0.03657 -0.03642 -3.10192 D24 -3.06906 -0.00690 0.00000 -0.09980 -0.09904 3.11508 D25 0.50974 -0.00009 0.00000 0.01699 0.01756 0.52730 D26 0.36918 0.01023 0.00000 0.14762 0.14687 0.51605 D27 3.07009 0.00691 0.00000 0.10343 0.10237 -3.11073 D28 3.06873 0.00389 0.00000 0.03614 0.03708 3.10581 D29 -0.51355 0.00058 0.00000 -0.00804 -0.00742 -0.52097 D30 1.32301 -0.01464 0.00000 -0.05446 -0.05674 1.26627 D31 -1.31216 -0.00984 0.00000 -0.01079 -0.01189 -1.32405 D32 -0.03607 0.00278 0.00000 0.04573 0.04180 0.00573 D33 -2.12893 0.00214 0.00000 0.02976 0.02890 -2.10003 D34 2.10091 0.00251 0.00000 0.04944 0.04850 2.14941 D35 -2.21095 0.00065 0.00000 0.04231 0.03967 -2.17128 D36 1.97937 0.00001 0.00000 0.02634 0.02677 2.00614 D37 -0.07397 0.00038 0.00000 0.04602 0.04638 -0.02760 D38 2.04940 0.00057 0.00000 0.03259 0.03016 2.07956 D39 -0.04347 -0.00007 0.00000 0.01662 0.01726 -0.02620 D40 -2.09681 0.00030 0.00000 0.03630 0.03687 -2.05994 D41 -1.43433 0.01936 0.00000 0.16727 0.16559 -1.26874 D42 1.26522 0.01303 0.00000 0.05579 0.05580 1.32102 Item Value Threshold Converged? Maximum Force 0.021317 0.000450 NO RMS Force 0.008112 0.000300 NO Maximum Displacement 0.244187 0.001800 NO RMS Displacement 0.061192 0.001200 NO Predicted change in Energy=-1.341086D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850466 2.221728 -1.359439 2 6 0 -0.439492 0.955309 -1.763936 3 6 0 -0.647995 -0.067803 -0.852073 4 6 0 0.801999 0.391395 0.560694 5 6 0 1.368933 1.531012 -0.005586 6 6 0 0.595798 2.680232 0.054441 7 1 0 -0.730270 3.081553 -1.991049 8 1 0 0.414820 0.881927 -2.423739 9 1 0 2.031254 1.408155 -0.853334 10 1 0 -0.090491 2.800670 0.872199 11 1 0 0.949668 3.594155 -0.384906 12 1 0 -1.689024 2.265776 -0.687303 13 1 0 -0.356070 -1.078517 -1.066673 14 1 0 -1.489526 0.030764 -0.189646 15 1 0 0.115791 0.514056 1.378063 16 1 0 1.323076 -0.547181 0.535607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391523 0.000000 3 C 2.353798 1.386263 0.000000 4 C 3.125327 2.695034 2.075875 0.000000 5 C 2.689933 2.587205 2.709382 1.393131 0.000000 6 C 2.073876 2.711768 3.149681 2.353208 1.386380 7 H 1.073628 2.158019 3.349996 4.012006 3.279160 8 H 2.128086 1.081931 2.121720 3.049159 2.679386 9 H 3.036832 2.671863 3.058893 2.131746 1.082792 10 H 2.427538 3.236722 3.392943 2.588084 2.124255 11 H 2.464498 3.285574 4.022525 3.342699 2.139211 12 H 1.075586 2.106607 2.560563 3.357975 3.218030 13 H 3.349890 2.151647 1.073693 2.479938 3.303209 14 H 2.564593 2.106120 1.075500 2.438064 3.233483 15 H 3.368043 3.221056 2.428052 1.074252 2.125806 16 H 3.997792 3.263743 2.457759 1.073814 2.147994 6 7 8 9 10 6 C 0.000000 7 H 2.470535 0.000000 8 H 3.067252 2.517301 0.000000 9 H 2.121973 3.423546 2.314292 0.000000 10 H 1.074349 2.947270 3.847092 3.068935 0.000000 11 H 1.074013 2.380052 3.434979 2.483515 1.814350 12 H 2.437698 1.812306 3.058824 3.821458 2.296403 13 H 4.036230 4.277929 2.505842 3.453747 4.344865 14 H 3.380509 3.623373 3.056498 3.838434 3.279816 15 H 2.583544 4.319580 3.831246 3.073685 2.350968 16 H 3.343150 4.875236 3.409547 2.500802 3.649599 11 12 13 14 15 11 H 0.000000 12 H 2.969634 0.000000 13 H 4.899350 3.620081 0.000000 14 H 4.322679 2.298422 1.812292 0.000000 15 H 3.645603 3.254477 2.955618 2.295283 0.000000 16 H 4.258807 4.298952 2.380998 2.961544 1.814799 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813991 -1.331868 -0.202311 2 6 0 -1.275304 -0.215197 0.488030 3 6 0 -1.227666 0.985293 -0.203546 4 6 0 0.818886 1.332972 -0.205329 5 6 0 1.275975 0.214461 0.488082 6 6 0 1.230488 -0.983958 -0.207453 7 1 0 -0.805777 -2.307530 0.245677 8 1 0 -1.145511 -0.188769 1.561822 9 1 0 1.138540 0.184139 1.561688 10 1 0 1.331858 -0.966343 -1.276865 11 1 0 1.538510 -1.897019 0.266833 12 1 0 -0.936523 -1.323937 -1.270866 13 1 0 -1.551591 1.904886 0.246165 14 1 0 -1.337599 0.939220 -1.272420 15 1 0 0.920911 1.348429 -1.274614 16 1 0 0.796847 2.296711 0.267742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6080690 4.0421865 2.5808220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9059501330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.586680824 A.U. after 14 cycles Convg = 0.6614D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002500893 -0.003017210 -0.010981637 2 6 -0.014999849 0.004612520 0.008871385 3 6 0.002831928 -0.003097388 -0.008342170 4 6 0.013975386 -0.001578153 -0.008756376 5 6 -0.014273221 -0.002143790 0.020888786 6 6 0.010024033 0.003766688 -0.009533107 7 1 0.000642848 -0.001253060 -0.001429909 8 1 -0.012397975 -0.002215963 -0.006107922 9 1 0.005814857 0.002878397 0.013167209 10 1 0.002440071 0.000944436 0.001604363 11 1 0.000443220 0.000426838 0.001020395 12 1 -0.000834786 0.002277806 -0.001617377 13 1 0.000679110 0.000547158 -0.001292477 14 1 -0.000410587 -0.002616426 -0.000646568 15 1 0.002477286 0.000003022 0.001949696 16 1 0.001086787 0.000465125 0.001205709 ------------------------------------------------------------------- Cartesian Forces: Max 0.020888786 RMS 0.006661834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015694468 RMS 0.005356779 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 --- -0.20764 0.00645 0.00928 0.01508 0.01974 Eigenvalues --- 0.02111 0.02243 0.02562 0.02712 0.02820 Eigenvalues --- 0.02828 0.02973 0.03896 0.04627 0.05579 Eigenvalues --- 0.05712 0.06061 0.06249 0.06721 0.06867 Eigenvalues --- 0.06936 0.07897 0.09164 0.10997 0.13107 Eigenvalues --- 0.14129 0.16690 0.29862 0.35888 0.36018 Eigenvalues --- 0.38048 0.38196 0.38237 0.38480 0.38563 Eigenvalues --- 0.38751 0.38905 0.38927 0.39396 0.41146 Eigenvalues --- 0.46178 0.674461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R1 1 0.56500 -0.56498 0.23074 -0.22909 -0.22608 R4 D24 D27 D25 D1 1 0.22567 0.10373 0.10229 0.10224 -0.10223 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06613 -0.22608 -0.00065 -0.20764 2 R2 0.00418 0.00184 -0.00155 0.00645 3 R3 0.00347 0.00351 0.00063 0.00928 4 R4 -0.06525 0.22567 -0.01024 0.01508 5 R5 0.00000 -0.00035 -0.00465 0.01974 6 R6 0.57388 -0.56498 0.00161 0.02111 7 R7 -0.00417 -0.00186 0.00001 0.02243 8 R8 -0.00346 -0.00369 0.00066 0.02562 9 R9 -0.06615 0.23074 0.00015 0.02712 10 R10 -0.00346 -0.00365 -0.00162 0.02820 11 R11 -0.00416 -0.00200 0.00109 0.02828 12 R12 0.06535 -0.22909 0.00012 0.02973 13 R13 -0.00001 0.00038 0.00006 0.03896 14 R14 0.00347 0.00353 -0.00673 0.04627 15 R15 0.00418 0.00194 -0.00008 0.05579 16 R16 -0.57325 0.56500 0.00003 0.05712 17 A1 -0.04058 0.03332 0.00049 0.06061 18 A2 -0.02342 0.02873 0.00042 0.06249 19 A3 -0.01994 -0.00519 0.00087 0.06721 20 A4 0.00075 -0.00057 0.00088 0.06867 21 A5 -0.01239 0.01064 0.00088 0.06936 22 A6 0.01195 -0.01055 0.00042 0.07897 23 A7 -0.10584 0.08882 -0.00042 0.09164 24 A8 0.03994 -0.03122 -0.00005 0.10997 25 A9 0.02247 -0.02839 0.00086 0.13107 26 A10 -0.04022 -0.00354 0.00281 0.14129 27 A11 -0.01638 0.02353 0.00156 0.16690 28 A12 0.01984 0.00493 -0.00076 0.29862 29 A13 -0.10745 0.09694 0.00832 0.35888 30 A14 -0.01442 0.02281 0.00535 0.36018 31 A15 -0.04062 -0.00690 -0.00004 0.38048 32 A16 0.02197 -0.03257 -0.00006 0.38196 33 A17 0.03752 -0.02804 -0.00008 0.38237 34 A18 0.01818 0.00685 -0.00053 0.38480 35 A19 -0.00054 0.00020 0.00207 0.38563 36 A20 0.01238 -0.00282 -0.00044 0.38751 37 A21 -0.01186 0.00291 -0.00069 0.38905 38 A22 -0.02140 0.03276 -0.00004 0.38927 39 A23 -0.03722 0.02751 -0.00308 0.39396 40 A24 -0.01836 -0.00646 0.00175 0.41146 41 A25 0.10673 -0.09013 0.01229 0.46178 42 A26 0.03948 0.00267 0.04541 0.67446 43 A27 0.01678 -0.02415 0.000001000.00000 44 A28 0.10575 -0.09690 0.000001000.00000 45 A29 0.01457 -0.02212 0.000001000.00000 46 A30 0.04179 0.00576 0.000001000.00000 47 D1 0.17188 -0.10223 0.000001000.00000 48 D2 0.16739 -0.09789 0.000001000.00000 49 D3 -0.00832 0.01443 0.000001000.00000 50 D4 -0.01281 0.01877 0.000001000.00000 51 D5 0.06274 -0.05505 0.000001000.00000 52 D6 0.17098 -0.10078 0.000001000.00000 53 D7 -0.00923 0.01388 0.000001000.00000 54 D8 0.05925 -0.05244 0.000001000.00000 55 D9 0.16749 -0.09817 0.000001000.00000 56 D10 -0.01273 0.01648 0.000001000.00000 57 D11 0.00038 0.00317 0.000001000.00000 58 D12 -0.00495 -0.00258 0.000001000.00000 59 D13 0.00378 0.00767 0.000001000.00000 60 D14 -0.00363 -0.00327 0.000001000.00000 61 D15 -0.00896 -0.00902 0.000001000.00000 62 D16 -0.00023 0.00123 0.000001000.00000 63 D17 0.00511 0.00649 0.000001000.00000 64 D18 -0.00021 0.00074 0.000001000.00000 65 D19 0.00852 0.01099 0.000001000.00000 66 D20 -0.06415 0.05781 0.000001000.00000 67 D21 -0.06019 0.05632 0.000001000.00000 68 D22 0.01002 -0.01663 0.000001000.00000 69 D23 0.01397 -0.01812 0.000001000.00000 70 D24 -0.17141 0.10373 0.000001000.00000 71 D25 -0.16746 0.10224 0.000001000.00000 72 D26 0.00989 -0.01921 0.000001000.00000 73 D27 -0.17136 0.10229 0.000001000.00000 74 D28 0.01394 -0.01961 0.000001000.00000 75 D29 -0.16731 0.10189 0.000001000.00000 76 D30 0.06363 -0.05511 0.000001000.00000 77 D31 0.05914 -0.05076 0.000001000.00000 78 D32 0.00019 0.00404 0.000001000.00000 79 D33 -0.00479 -0.00272 0.000001000.00000 80 D34 0.00350 0.00743 0.000001000.00000 81 D35 -0.00376 -0.00394 0.000001000.00000 82 D36 -0.00874 -0.01070 0.000001000.00000 83 D37 -0.00045 -0.00055 0.000001000.00000 84 D38 0.00538 0.00618 0.000001000.00000 85 D39 0.00039 -0.00059 0.000001000.00000 86 D40 0.00868 0.00956 0.000001000.00000 87 D41 -0.06449 0.05533 0.000001000.00000 88 D42 -0.06045 0.05493 0.000001000.00000 RFO step: Lambda0=2.062222791D-06 Lambda=-9.85888270D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04631064 RMS(Int)= 0.00188290 Iteration 2 RMS(Cart)= 0.00221331 RMS(Int)= 0.00096096 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00096096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62960 -0.00385 0.00000 -0.00786 -0.00820 2.62140 R2 2.02886 -0.00009 0.00000 0.00117 0.00117 2.03004 R3 2.03256 -0.00027 0.00000 -0.00059 -0.00059 2.03197 R4 2.61966 0.00025 0.00000 0.01340 0.01351 2.63317 R5 2.04455 -0.00591 0.00000 0.00212 0.00212 2.04668 R6 3.92284 0.01556 0.00000 -0.10260 -0.10261 3.82022 R7 2.02899 -0.00007 0.00000 0.00056 0.00056 2.02955 R8 2.03240 -0.00032 0.00000 -0.00065 -0.00065 2.03175 R9 2.63264 -0.00644 0.00000 -0.00302 -0.00313 2.62951 R10 2.03004 -0.00010 0.00000 0.00306 0.00306 2.03311 R11 2.02921 0.00009 0.00000 0.00154 0.00154 2.03075 R12 2.61988 -0.00023 0.00000 0.02094 0.02128 2.64116 R13 2.04618 -0.00708 0.00000 -0.00001 -0.00001 2.04617 R14 2.03023 -0.00023 0.00000 0.00269 0.00269 2.03292 R15 2.02959 0.00009 0.00000 0.00073 0.00073 2.03032 R16 3.91906 0.01551 0.00000 -0.09597 -0.09597 3.82309 A1 2.12326 -0.00287 0.00000 -0.02887 -0.02884 2.09442 A2 2.03664 0.00194 0.00000 0.01952 0.01953 2.05617 A3 2.00657 -0.00012 0.00000 -0.01058 -0.01097 1.99560 A4 2.02200 0.01340 0.00000 0.03680 0.03684 2.05884 A5 2.06259 -0.00644 0.00000 -0.01236 -0.01263 2.04996 A6 2.05992 -0.00667 0.00000 -0.03149 -0.03144 2.02848 A7 1.75112 0.00400 0.00000 0.04019 0.03836 1.78948 A8 2.12044 -0.00200 0.00000 -0.02736 -0.02755 2.09288 A9 2.04339 0.00083 0.00000 0.01730 0.01731 2.06070 A10 1.72576 0.00398 0.00000 -0.01248 -0.01087 1.71489 A11 1.67810 -0.00607 0.00000 0.00700 0.00636 1.68446 A12 2.00658 0.00003 0.00000 -0.00723 -0.00743 1.99914 A13 1.76050 0.00212 0.00000 0.04576 0.04391 1.80441 A14 1.66784 -0.00540 0.00000 0.03473 0.03619 1.70404 A15 1.70087 0.00651 0.00000 0.03692 0.03754 1.73841 A16 2.06670 -0.00013 0.00000 -0.03449 -0.03705 2.02965 A17 2.10369 -0.00130 0.00000 -0.00619 -0.00829 2.09540 A18 2.01258 -0.00018 0.00000 -0.01484 -0.01754 1.99504 A19 2.01922 0.01569 0.00000 0.02478 0.02268 2.04191 A20 2.06502 -0.00775 0.00000 -0.01290 -0.01236 2.05267 A21 2.05903 -0.00747 0.00000 -0.02810 -0.02724 2.03179 A22 2.07387 -0.00124 0.00000 -0.03513 -0.03752 2.03634 A23 2.09893 -0.00031 0.00000 -0.00258 -0.00448 2.09445 A24 2.01136 -0.00008 0.00000 -0.01190 -0.01364 1.99772 A25 1.76545 0.00244 0.00000 0.02209 0.01957 1.78502 A26 1.71726 0.00584 0.00000 0.00990 0.01124 1.72851 A27 1.67962 -0.00659 0.00000 0.00762 0.00798 1.68759 A28 1.74784 0.00356 0.00000 0.06120 0.05983 1.80767 A29 1.66919 -0.00498 0.00000 0.03040 0.03155 1.70074 A30 1.71026 0.00466 0.00000 0.01299 0.01371 1.72398 D1 3.13788 -0.00304 0.00000 -0.06366 -0.06458 3.07329 D2 0.54755 -0.00155 0.00000 -0.04119 -0.04156 0.50599 D3 -0.52943 -0.00518 0.00000 -0.10752 -0.10759 -0.63702 D4 -3.11975 -0.00370 0.00000 -0.08505 -0.08457 3.07886 D5 -1.25963 0.00943 0.00000 0.05728 0.05817 -1.20146 D6 -3.13058 0.00249 0.00000 0.05503 0.05618 -3.07440 D7 0.52833 0.00487 0.00000 0.09325 0.09388 0.62221 D8 1.33157 0.00801 0.00000 0.04107 0.04125 1.37282 D9 -0.53938 0.00107 0.00000 0.03883 0.03926 -0.50012 D10 3.11953 0.00345 0.00000 0.07704 0.07696 -3.08669 D11 -0.00006 0.00041 0.00000 0.00670 0.00777 0.00771 D12 2.10070 -0.00075 0.00000 -0.00926 -0.00866 2.09204 D13 -2.14943 -0.00086 0.00000 -0.01127 -0.01098 -2.16041 D14 2.17227 0.00085 0.00000 -0.01387 -0.01325 2.15902 D15 -2.01015 -0.00031 0.00000 -0.02982 -0.02968 -2.03984 D16 0.02290 -0.00042 0.00000 -0.03183 -0.03200 -0.00910 D17 -2.07723 0.00028 0.00000 -0.02220 -0.02165 -2.09887 D18 0.02353 -0.00088 0.00000 -0.03816 -0.03808 -0.01455 D19 2.05658 -0.00099 0.00000 -0.04017 -0.04040 2.01619 D20 1.27443 -0.01112 0.00000 -0.10959 -0.11030 1.16414 D21 -1.31335 -0.00975 0.00000 -0.07174 -0.07200 -1.38535 D22 -0.51414 -0.00598 0.00000 -0.16696 -0.16578 -0.67992 D23 -3.10192 -0.00460 0.00000 -0.12911 -0.12748 3.05378 D24 3.11508 -0.00227 0.00000 -0.03650 -0.03766 3.07742 D25 0.52730 -0.00089 0.00000 0.00135 0.00064 0.52794 D26 0.51605 0.00565 0.00000 0.15052 0.14960 0.66565 D27 -3.11073 0.00189 0.00000 0.03349 0.03451 -3.07621 D28 3.10581 0.00415 0.00000 0.11774 0.11643 -3.06094 D29 -0.52097 0.00040 0.00000 0.00071 0.00135 -0.51962 D30 1.26627 -0.01086 0.00000 -0.08007 -0.08024 1.18603 D31 -1.32405 -0.00938 0.00000 -0.05760 -0.05722 -1.38128 D32 0.00573 -0.00181 0.00000 0.00744 0.00732 0.01305 D33 -2.10003 0.00002 0.00000 0.02235 0.02183 -2.07820 D34 2.14941 0.00029 0.00000 0.02595 0.02614 2.17555 D35 -2.17128 -0.00151 0.00000 0.02789 0.02788 -2.14340 D36 2.00614 0.00031 0.00000 0.04279 0.04239 2.04853 D37 -0.02760 0.00058 0.00000 0.04639 0.04670 0.01910 D38 2.07956 -0.00109 0.00000 0.03518 0.03512 2.11468 D39 -0.02620 0.00074 0.00000 0.05009 0.04963 0.02343 D40 -2.05994 0.00101 0.00000 0.05368 0.05394 -2.00600 D41 -1.26874 0.00976 0.00000 0.08840 0.08973 -1.17901 D42 1.32102 0.00826 0.00000 0.05562 0.05656 1.37758 Item Value Threshold Converged? Maximum Force 0.015694 0.000450 NO RMS Force 0.005357 0.000300 NO Maximum Displacement 0.172685 0.001800 NO RMS Displacement 0.046376 0.001200 NO Predicted change in Energy=-6.110971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846415 2.245867 -1.360607 2 6 0 -0.492592 0.964037 -1.755579 3 6 0 -0.637832 -0.068082 -0.830794 4 6 0 0.788586 0.363109 0.535286 5 6 0 1.365806 1.528865 0.041290 6 6 0 0.565624 2.674634 0.023302 7 1 0 -0.688966 3.075303 -2.024878 8 1 0 0.326436 0.866010 -2.457429 9 1 0 2.085308 1.431194 -0.761953 10 1 0 -0.096609 2.814358 0.859493 11 1 0 0.941894 3.586072 -0.403352 12 1 0 -1.695994 2.353902 -0.710407 13 1 0 -0.315716 -1.061402 -1.081819 14 1 0 -1.471796 -0.026837 -0.153472 15 1 0 0.141218 0.475846 1.387173 16 1 0 1.339056 -0.559645 0.517063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387185 0.000000 3 C 2.382975 1.393411 0.000000 4 C 3.132478 2.692693 2.021576 0.000000 5 C 2.715387 2.646018 2.706536 1.391475 0.000000 6 C 2.023091 2.685215 3.114527 2.378022 1.397641 7 H 1.074249 2.137411 3.362934 4.011682 3.298879 8 H 2.117216 1.083055 2.109095 3.069664 2.786263 9 H 3.101141 2.801981 3.109350 2.122527 1.082785 10 H 2.411272 3.227862 3.385034 2.626272 2.112014 11 H 2.431159 3.280447 4.003884 3.360363 2.146976 12 H 1.075275 2.114778 2.645791 3.418794 3.258888 13 H 3.361159 2.141878 1.073991 2.421516 3.286088 14 H 2.648294 2.123069 1.075156 2.394946 3.241932 15 H 3.414481 3.242983 2.412914 1.075874 2.102347 16 H 4.021545 3.292635 2.442630 1.074627 2.142183 6 7 8 9 10 6 C 0.000000 7 H 2.435071 0.000000 8 H 3.079344 2.469639 0.000000 9 H 2.114760 3.463332 2.507529 0.000000 10 H 1.075774 2.956108 3.870012 3.050081 0.000000 11 H 1.074399 2.355830 3.463633 2.465662 1.807985 12 H 2.399190 1.806200 3.058779 3.892595 2.287933 13 H 3.994498 4.259225 2.453483 3.475667 4.340301 14 H 3.388255 3.706515 3.055983 3.892183 3.315060 15 H 2.622009 4.369035 3.868784 3.051379 2.409075 16 H 3.361928 4.877211 3.450434 2.481172 3.682701 11 12 13 14 15 11 H 0.000000 12 H 2.927624 0.000000 13 H 4.862192 3.702353 0.000000 14 H 4.352177 2.455272 1.807948 0.000000 15 H 3.677032 3.361887 2.944120 2.286501 0.000000 16 H 4.265193 4.382576 2.355091 2.938433 1.806695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248322 -0.953811 -0.187807 2 6 0 -1.286911 0.273466 0.457626 3 6 0 -0.741083 1.374525 -0.199135 4 6 0 1.236235 0.953904 -0.191477 5 6 0 1.301345 -0.276386 0.455323 6 6 0 0.731462 -1.369902 -0.202597 7 1 0 -1.602315 -1.835615 0.313314 8 1 0 -1.206760 0.272348 1.537711 9 1 0 1.239428 -0.278891 1.536333 10 1 0 0.857416 -1.410447 -1.270202 11 1 0 0.700780 -2.330060 0.278535 12 1 0 -1.386559 -0.964407 -1.254106 13 1 0 -0.698161 2.326502 0.296198 14 1 0 -0.849526 1.431377 -1.267297 15 1 0 1.383621 0.940421 -1.257123 16 1 0 1.605709 1.837998 0.295031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5689598 4.0920363 2.5603158 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7890694786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.592887818 A.U. after 15 cycles Convg = 0.2608D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001207064 -0.001000828 -0.009087918 2 6 -0.005003876 -0.004908602 0.008507080 3 6 0.000013136 -0.000433075 -0.010520956 4 6 0.013271852 0.003268822 0.004759197 5 6 -0.011748705 0.005707800 0.000044868 6 6 0.015706580 -0.001710885 0.004807419 7 1 -0.000602445 -0.000783729 -0.001291110 8 1 -0.010496331 -0.000420972 -0.003961800 9 1 0.003807597 0.001214269 0.009911595 10 1 -0.001812490 0.001403000 -0.001277173 11 1 0.001567393 -0.000182041 0.000982052 12 1 -0.000207948 0.000531020 0.000135243 13 1 -0.001505635 -0.000208497 -0.001976571 14 1 -0.000649249 -0.000511472 -0.000289260 15 1 -0.002063434 -0.002603636 -0.000779649 16 1 0.000930621 0.000638825 0.000036983 ------------------------------------------------------------------- Cartesian Forces: Max 0.015706580 RMS 0.005090319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014067842 RMS 0.003766704 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 --- -0.20726 0.00659 0.00902 0.01835 0.01963 Eigenvalues --- 0.02090 0.02232 0.02657 0.02701 0.02810 Eigenvalues --- 0.02968 0.03079 0.03841 0.04419 0.05579 Eigenvalues --- 0.05667 0.06028 0.06225 0.06709 0.06818 Eigenvalues --- 0.06947 0.07923 0.09130 0.10970 0.12983 Eigenvalues --- 0.14138 0.16433 0.29738 0.35669 0.35994 Eigenvalues --- 0.38048 0.38195 0.38234 0.38472 0.38586 Eigenvalues --- 0.38752 0.38906 0.38926 0.39461 0.41157 Eigenvalues --- 0.45863 0.653641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R4 1 0.56932 -0.56919 -0.22962 0.22908 -0.22576 R1 D24 D27 D29 D25 1 0.22511 -0.09969 -0.09957 -0.09919 -0.09909 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06491 0.22511 -0.00021 -0.20726 2 R2 0.00417 -0.00185 -0.00015 0.00659 3 R3 0.00346 -0.00351 0.00175 0.00902 4 R4 -0.06518 -0.22576 0.00579 0.01835 5 R5 0.00000 0.00040 0.00412 0.01963 6 R6 0.57630 0.56932 -0.00019 0.02090 7 R7 -0.00418 0.00186 -0.00003 0.02232 8 R8 -0.00347 0.00365 -0.00091 0.02657 9 R9 -0.06496 -0.22962 0.00090 0.02701 10 R10 -0.00347 0.00363 -0.00039 0.02810 11 R11 -0.00417 0.00200 0.00013 0.02968 12 R12 0.06517 0.22908 -0.00120 0.03079 13 R13 0.00000 -0.00034 0.00010 0.03841 14 R14 0.00346 -0.00353 -0.00407 0.04419 15 R15 0.00417 -0.00195 0.00071 0.05579 16 R16 -0.57684 -0.56919 0.00002 0.05667 17 A1 -0.04277 -0.03420 0.00039 0.06028 18 A2 -0.02642 -0.03076 0.00026 0.06225 19 A3 -0.02170 0.00377 -0.00022 0.06709 20 A4 -0.00113 -0.00106 0.00012 0.06818 21 A5 -0.00999 -0.00856 -0.00156 0.06947 22 A6 0.01087 0.00974 0.00260 0.07923 23 A7 -0.10669 -0.08751 0.00051 0.09130 24 A8 0.04203 0.03214 -0.00006 0.10970 25 A9 0.02581 0.03076 -0.00223 0.12983 26 A10 -0.04412 -0.00109 0.00419 0.14138 27 A11 -0.01289 -0.02071 -0.00488 0.16433 28 A12 0.02094 -0.00394 0.00041 0.29738 29 A13 -0.10650 -0.09449 0.00637 0.35669 30 A14 -0.01503 -0.02327 0.00066 0.35994 31 A15 -0.04401 0.00219 0.00014 0.38048 32 A16 0.02916 0.03824 0.00008 0.38195 33 A17 0.04628 0.03321 0.00014 0.38234 34 A18 0.02417 -0.00245 -0.00007 0.38472 35 A19 0.00100 0.00128 -0.00233 0.38586 36 A20 0.00971 0.00085 0.00007 0.38752 37 A21 -0.01070 -0.00206 0.00032 0.38906 38 A22 -0.02850 -0.03853 0.00005 0.38926 39 A23 -0.04536 -0.03203 0.00437 0.39461 40 A24 -0.02326 0.00293 0.00013 0.41157 41 A25 0.10645 0.08673 0.00607 0.45863 42 A26 0.04401 0.00267 0.03187 0.65364 43 A27 0.01327 0.02155 0.000001000.00000 44 A28 0.10731 0.09579 0.000001000.00000 45 A29 0.01414 0.02262 0.000001000.00000 46 A30 0.04393 -0.00238 0.000001000.00000 47 D1 0.16832 0.09904 0.000001000.00000 48 D2 0.16521 0.09563 0.000001000.00000 49 D3 -0.01028 -0.01539 0.000001000.00000 50 D4 -0.01339 -0.01880 0.000001000.00000 51 D5 0.06059 0.05134 0.000001000.00000 52 D6 0.16901 0.09823 0.000001000.00000 53 D7 -0.01017 -0.01526 0.000001000.00000 54 D8 0.05693 0.04881 0.000001000.00000 55 D9 0.16535 0.09570 0.000001000.00000 56 D10 -0.01383 -0.01779 0.000001000.00000 57 D11 -0.00068 -0.00389 0.000001000.00000 58 D12 -0.00547 0.00159 0.000001000.00000 59 D13 0.00558 -0.00639 0.000001000.00000 60 D14 -0.00557 0.00226 0.000001000.00000 61 D15 -0.01036 0.00775 0.000001000.00000 62 D16 0.00068 -0.00024 0.000001000.00000 63 D17 0.00446 -0.00651 0.000001000.00000 64 D18 -0.00033 -0.00103 0.000001000.00000 65 D19 0.01071 -0.00901 0.000001000.00000 66 D20 -0.05985 -0.05159 0.000001000.00000 67 D21 -0.05623 -0.05098 0.000001000.00000 68 D22 0.00838 0.01591 0.000001000.00000 69 D23 0.01200 0.01652 0.000001000.00000 70 D24 -0.16778 -0.09969 0.000001000.00000 71 D25 -0.16416 -0.09909 0.000001000.00000 72 D26 0.00931 0.01749 0.000001000.00000 73 D27 -0.16777 -0.09957 0.000001000.00000 74 D28 0.01263 0.01787 0.000001000.00000 75 D29 -0.16445 -0.09919 0.000001000.00000 76 D30 0.05989 0.05119 0.000001000.00000 77 D31 0.05678 0.04779 0.000001000.00000 78 D32 0.00064 -0.00348 0.000001000.00000 79 D33 -0.00491 0.00203 0.000001000.00000 80 D34 0.00608 -0.00584 0.000001000.00000 81 D35 -0.00511 0.00331 0.000001000.00000 82 D36 -0.01066 0.00882 0.000001000.00000 83 D37 0.00033 0.00095 0.000001000.00000 84 D38 0.00505 -0.00619 0.000001000.00000 85 D39 -0.00050 -0.00068 0.000001000.00000 86 D40 0.01050 -0.00855 0.000001000.00000 87 D41 -0.05957 -0.05071 0.000001000.00000 88 D42 -0.05625 -0.05033 0.000001000.00000 RFO step: Lambda0=2.090694689D-07 Lambda=-4.99933296D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04462515 RMS(Int)= 0.00139576 Iteration 2 RMS(Cart)= 0.00159764 RMS(Int)= 0.00045887 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00045887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62140 -0.00020 0.00000 0.01541 0.01546 2.63686 R2 2.03004 0.00010 0.00000 0.00206 0.00206 2.03210 R3 2.03197 0.00030 0.00000 0.00145 0.00145 2.03342 R4 2.63317 -0.00511 0.00000 -0.01125 -0.01164 2.62153 R5 2.04668 -0.00533 0.00000 0.00011 0.00011 2.04679 R6 3.82022 0.01394 0.00000 -0.04696 -0.04699 3.77323 R7 2.02955 0.00020 0.00000 0.00253 0.00253 2.03208 R8 2.03175 0.00030 0.00000 0.00220 0.00220 2.03395 R9 2.62951 -0.00075 0.00000 0.01293 0.01328 2.64279 R10 2.03311 0.00035 0.00000 0.00054 0.00054 2.03364 R11 2.03075 -0.00007 0.00000 0.00068 0.00068 2.03143 R12 2.64116 -0.00636 0.00000 -0.01444 -0.01448 2.62668 R13 2.04617 -0.00493 0.00000 0.00522 0.00522 2.05138 R14 2.03292 0.00031 0.00000 0.00106 0.00106 2.03398 R15 2.03032 0.00000 0.00000 0.00087 0.00087 2.03119 R16 3.82309 0.01407 0.00000 -0.04840 -0.04835 3.77474 A1 2.09442 -0.00164 0.00000 -0.03622 -0.03703 2.05738 A2 2.05617 0.00042 0.00000 0.00870 0.00836 2.06453 A3 1.99560 0.00028 0.00000 -0.00383 -0.00440 1.99120 A4 2.05884 0.00567 0.00000 0.01186 0.01182 2.07066 A5 2.04996 -0.00401 0.00000 -0.01647 -0.01647 2.03349 A6 2.02848 -0.00116 0.00000 0.01003 0.00989 2.03837 A7 1.78948 0.00169 0.00000 0.00351 0.00261 1.79210 A8 2.09288 -0.00193 0.00000 -0.02447 -0.02483 2.06805 A9 2.06070 0.00053 0.00000 -0.00440 -0.00490 2.05580 A10 1.71489 0.00536 0.00000 0.03355 0.03403 1.74892 A11 1.68446 -0.00473 0.00000 0.03311 0.03342 1.71788 A12 1.99914 0.00010 0.00000 -0.00766 -0.00915 1.98999 A13 1.80441 0.00230 0.00000 0.05864 0.05835 1.86276 A14 1.70404 -0.00616 0.00000 -0.07269 -0.07315 1.63088 A15 1.73841 0.00324 0.00000 0.00875 0.00872 1.74713 A16 2.02965 0.00167 0.00000 0.02851 0.02974 2.05940 A17 2.09540 -0.00139 0.00000 -0.01195 -0.01274 2.08266 A18 1.99504 -0.00010 0.00000 -0.01676 -0.01715 1.97788 A19 2.04191 0.00604 0.00000 -0.00921 -0.00979 2.03212 A20 2.05267 -0.00386 0.00000 -0.00569 -0.00531 2.04736 A21 2.03179 -0.00118 0.00000 0.02216 0.02226 2.05405 A22 2.03634 0.00165 0.00000 0.01389 0.01413 2.05048 A23 2.09445 -0.00168 0.00000 0.00167 0.00126 2.09571 A24 1.99772 -0.00020 0.00000 -0.02011 -0.01995 1.97778 A25 1.78502 0.00264 0.00000 0.02899 0.02861 1.81363 A26 1.72851 0.00374 0.00000 0.01915 0.02011 1.74861 A27 1.68759 -0.00486 0.00000 0.00972 0.00934 1.69693 A28 1.80767 0.00139 0.00000 0.03380 0.03300 1.84066 A29 1.70074 -0.00608 0.00000 -0.05273 -0.05227 1.64848 A30 1.72398 0.00480 0.00000 0.02230 0.02190 1.74588 D1 3.07329 -0.00033 0.00000 -0.01545 -0.01630 3.05699 D2 0.50599 -0.00082 0.00000 -0.02834 -0.02881 0.47717 D3 -0.63702 -0.00201 0.00000 -0.07560 -0.07585 -0.71286 D4 3.07886 -0.00250 0.00000 -0.08849 -0.08836 2.99050 D5 -1.20146 0.00763 0.00000 0.04722 0.04718 -1.15428 D6 -3.07440 0.00072 0.00000 0.01384 0.01435 -3.06005 D7 0.62221 0.00321 0.00000 0.08718 0.08683 0.70904 D8 1.37282 0.00714 0.00000 0.05131 0.05117 1.42400 D9 -0.50012 0.00024 0.00000 0.01794 0.01834 -0.48177 D10 -3.08669 0.00273 0.00000 0.09128 0.09082 -2.99587 D11 0.00771 0.00015 0.00000 0.01065 0.01142 0.01913 D12 2.09204 0.00044 0.00000 0.03263 0.03203 2.12407 D13 -2.16041 -0.00048 0.00000 -0.00133 -0.00149 -2.16190 D14 2.15902 0.00055 0.00000 -0.00238 -0.00186 2.15717 D15 -2.03984 0.00084 0.00000 0.01960 0.01875 -2.02108 D16 -0.00910 -0.00008 0.00000 -0.01436 -0.01476 -0.02386 D17 -2.09887 0.00068 0.00000 0.00357 0.00455 -2.09432 D18 -0.01455 0.00097 0.00000 0.02555 0.02516 0.01061 D19 2.01619 0.00006 0.00000 -0.00841 -0.00835 2.00784 D20 1.16414 -0.00530 0.00000 -0.07128 -0.07131 1.09283 D21 -1.38535 -0.00661 0.00000 -0.09110 -0.09100 -1.47635 D22 -0.67992 0.00000 0.00000 -0.03048 -0.03094 -0.71085 D23 3.05378 -0.00131 0.00000 -0.05030 -0.05063 3.00315 D24 3.07742 -0.00031 0.00000 -0.02489 -0.02513 3.05229 D25 0.52794 -0.00162 0.00000 -0.04471 -0.04483 0.48311 D26 0.66565 0.00112 0.00000 0.03730 0.03710 0.70275 D27 -3.07621 0.00071 0.00000 0.02270 0.02254 -3.05368 D28 -3.06094 0.00146 0.00000 0.04756 0.04744 -3.01350 D29 -0.51962 0.00105 0.00000 0.03296 0.03288 -0.48675 D30 1.18603 -0.00603 0.00000 -0.04350 -0.04378 1.14225 D31 -1.38128 -0.00652 0.00000 -0.05640 -0.05629 -1.43757 D32 0.01305 0.00002 0.00000 0.01551 0.01462 0.02767 D33 -2.07820 0.00000 0.00000 0.00952 0.00940 -2.06880 D34 2.17555 0.00057 0.00000 0.03789 0.03792 2.21348 D35 -2.14340 -0.00047 0.00000 0.03778 0.03697 -2.10643 D36 2.04853 -0.00049 0.00000 0.03179 0.03175 2.08028 D37 0.01910 0.00009 0.00000 0.06016 0.06027 0.07938 D38 2.11468 -0.00040 0.00000 0.03547 0.03482 2.14950 D39 0.02343 -0.00042 0.00000 0.02948 0.02959 0.05302 D40 -2.00600 0.00016 0.00000 0.05785 0.05812 -1.94788 D41 -1.17901 0.00687 0.00000 0.07445 0.07410 -1.10491 D42 1.37758 0.00721 0.00000 0.08471 0.08444 1.46202 Item Value Threshold Converged? Maximum Force 0.014068 0.000450 NO RMS Force 0.003767 0.000300 NO Maximum Displacement 0.177181 0.001800 NO RMS Displacement 0.044688 0.001200 NO Predicted change in Energy=-2.814388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832737 2.248745 -1.337850 2 6 0 -0.527929 0.946858 -1.736876 3 6 0 -0.638386 -0.076668 -0.807003 4 6 0 0.793988 0.371239 0.510010 5 6 0 1.391431 1.555804 0.067651 6 6 0 0.573773 2.678562 0.013823 7 1 0 -0.667119 3.042834 -2.043786 8 1 0 0.241975 0.840140 -2.491192 9 1 0 2.179068 1.469370 -0.674351 10 1 0 -0.125611 2.822785 0.819155 11 1 0 0.949570 3.599577 -0.393406 12 1 0 -1.685227 2.399879 -0.698877 13 1 0 -0.330453 -1.066109 -1.094261 14 1 0 -1.480472 -0.057155 -0.136945 15 1 0 0.106419 0.430026 1.335788 16 1 0 1.359716 -0.542657 0.491437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395364 0.000000 3 C 2.393140 1.387252 0.000000 4 C 3.096103 2.669700 1.996707 0.000000 5 C 2.720758 2.703900 2.747752 1.398504 0.000000 6 C 1.997507 2.697682 3.119996 2.370324 1.389982 7 H 1.075339 2.122895 3.355853 3.974183 3.302583 8 H 2.114090 1.083113 2.109992 3.087362 2.895014 9 H 3.180979 2.954624 3.216500 2.127687 1.085546 10 H 2.341414 3.195975 3.363652 2.636534 2.114572 11 H 2.427620 3.320366 4.025847 3.355970 2.141220 12 H 1.076042 2.127922 2.690883 3.423930 3.281136 13 H 3.361530 2.122260 1.075329 2.429819 3.345049 14 H 2.679348 2.115457 1.076321 2.403173 3.300200 15 H 3.367209 3.179745 2.324442 1.076158 2.127629 16 H 3.993127 3.278297 2.428066 1.074988 2.141060 6 7 8 9 10 6 C 0.000000 7 H 2.430280 0.000000 8 H 3.124898 2.424559 0.000000 9 H 2.124312 3.528728 2.729317 0.000000 10 H 1.076335 2.922000 3.876132 3.061672 0.000000 11 H 1.074862 2.376426 3.537781 2.475556 1.797143 12 H 2.385096 1.805192 3.059295 3.974823 2.217131 13 H 4.008495 4.230644 2.431640 3.592029 4.338965 14 H 3.424441 3.729278 3.051957 4.001414 3.323225 15 H 2.649892 4.341273 3.851279 3.068676 2.458870 16 H 3.349936 4.836441 3.472398 2.465492 3.693209 11 12 13 14 15 11 H 0.000000 12 H 2.911141 0.000000 13 H 4.888587 3.742301 0.000000 14 H 4.398018 2.528776 1.804712 0.000000 15 H 3.707704 3.351145 2.886939 2.219124 0.000000 16 H 4.255499 4.398527 2.375944 2.949109 1.797163 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654808 1.413529 -0.171188 2 6 0 1.285600 0.335579 0.451038 3 6 0 1.290184 -0.893630 -0.191997 4 6 0 -0.641776 -1.397960 -0.187213 5 6 0 -1.330425 -0.347769 0.428153 6 6 0 -1.271725 0.887034 -0.207351 7 1 0 0.588825 2.339306 0.371892 8 1 0 1.260482 0.320036 1.533748 9 1 0 -1.383946 -0.355029 1.512355 10 1 0 -1.340803 0.896681 -1.281424 11 1 0 -1.710979 1.752239 0.255037 12 1 0 0.781833 1.535208 -1.232755 13 1 0 1.709299 -1.739961 0.322200 14 1 0 1.452965 -0.902773 -1.255899 15 1 0 -0.691183 -1.474723 -1.259492 16 1 0 -0.586485 -2.351688 0.305681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5846912 4.0746741 2.5444146 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6362150778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.595525956 A.U. after 15 cycles Convg = 0.3361D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003454460 -0.005203987 -0.016938102 2 6 -0.000972723 0.008046824 0.006692055 3 6 -0.003628303 -0.005711008 -0.013240229 4 6 0.013401806 0.000053002 0.007217407 5 6 -0.011897426 -0.007995705 -0.002279473 6 6 0.008443793 0.007759851 0.005188477 7 1 -0.001326913 0.000704930 0.000253689 8 1 -0.008089586 -0.001010600 -0.001074347 9 1 -0.000420977 0.002205461 0.009501553 10 1 0.000774607 -0.000297599 0.000299285 11 1 0.001900417 -0.000371439 0.000219174 12 1 0.001101342 -0.000411495 0.000898587 13 1 -0.000850333 -0.000421000 0.000290895 14 1 0.002039707 0.000599239 0.001858891 15 1 0.001618292 0.001577409 0.000815850 16 1 0.001360755 0.000476117 0.000296287 ------------------------------------------------------------------- Cartesian Forces: Max 0.016938102 RMS 0.005490929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012917794 RMS 0.003188059 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 --- -0.20693 0.00490 0.00711 0.01338 0.01917 Eigenvalues --- 0.02225 0.02359 0.02648 0.02704 0.02799 Eigenvalues --- 0.02951 0.03353 0.03855 0.04801 0.05628 Eigenvalues --- 0.05704 0.06051 0.06208 0.06770 0.06879 Eigenvalues --- 0.07207 0.07887 0.09104 0.11038 0.13026 Eigenvalues --- 0.14288 0.16255 0.29624 0.35493 0.35995 Eigenvalues --- 0.38047 0.38195 0.38232 0.38467 0.38618 Eigenvalues --- 0.38751 0.38907 0.38925 0.39575 0.41121 Eigenvalues --- 0.45714 0.638931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R1 1 0.57181 -0.57180 -0.23022 0.22868 0.22464 R4 D24 D25 D29 D27 1 -0.22429 -0.09848 -0.09799 -0.09795 -0.09758 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06450 0.22464 0.00012 -0.20693 2 R2 0.00417 -0.00185 0.00430 0.00490 3 R3 0.00347 -0.00350 0.00183 0.00711 4 R4 -0.06350 -0.22429 0.00348 0.01338 5 R5 0.00000 0.00037 -0.00025 0.01917 6 R6 0.57801 0.57181 -0.00007 0.02225 7 R7 -0.00418 0.00187 -0.00094 0.02359 8 R8 -0.00347 0.00365 0.00032 0.02648 9 R9 -0.06581 -0.23022 0.00045 0.02704 10 R10 -0.00347 0.00360 -0.00004 0.02799 11 R11 -0.00418 0.00203 0.00003 0.02951 12 R12 0.06486 0.22868 -0.00109 0.03353 13 R13 0.00000 -0.00039 -0.00112 0.03855 14 R14 0.00347 -0.00352 0.00028 0.04801 15 R15 0.00417 -0.00195 -0.00013 0.05628 16 R16 -0.57835 -0.57180 0.00090 0.05704 17 A1 -0.04627 -0.03604 -0.00063 0.06051 18 A2 -0.03095 -0.03396 0.00035 0.06208 19 A3 -0.02452 0.00154 -0.00035 0.06770 20 A4 0.00005 -0.00008 -0.00165 0.06879 21 A5 -0.00987 -0.00844 -0.00413 0.07207 22 A6 0.00993 0.00900 0.00001 0.07887 23 A7 -0.10589 -0.08458 0.00112 0.09104 24 A8 0.04553 0.03397 0.00019 0.11038 25 A9 0.03062 0.03407 0.00286 0.13026 26 A10 -0.04727 -0.00456 -0.00349 0.14288 27 A11 -0.01271 -0.02067 0.00170 0.16255 28 A12 0.02512 -0.00115 0.00023 0.29624 29 A13 -0.10812 -0.09430 0.00386 0.35493 30 A14 -0.01159 -0.02053 0.00156 0.35995 31 A15 -0.04451 0.00044 0.00014 0.38047 32 A16 0.02691 0.03623 -0.00007 0.38195 33 A17 0.05068 0.03540 -0.00004 0.38232 34 A18 0.02182 -0.00288 -0.00020 0.38467 35 A19 -0.00009 0.00051 0.00205 0.38618 36 A20 0.00853 -0.00016 -0.00023 0.38751 37 A21 -0.00867 -0.00053 -0.00045 0.38907 38 A22 -0.02623 -0.03637 -0.00003 0.38925 39 A23 -0.04975 -0.03446 -0.00420 0.39575 40 A24 -0.02206 0.00271 0.00073 0.41121 41 A25 0.10729 0.08548 0.01006 0.45714 42 A26 0.04683 0.00594 0.02588 0.63893 43 A27 0.01224 0.02095 0.000001000.00000 44 A28 0.10721 0.09446 0.000001000.00000 45 A29 0.01173 0.02021 0.000001000.00000 46 A30 0.04480 -0.00015 0.000001000.00000 47 D1 0.16611 0.09681 0.000001000.00000 48 D2 0.16278 0.09308 0.000001000.00000 49 D3 -0.00969 -0.01508 0.000001000.00000 50 D4 -0.01301 -0.01882 0.000001000.00000 51 D5 0.05904 0.04920 0.000001000.00000 52 D6 0.16619 0.09545 0.000001000.00000 53 D7 -0.00956 -0.01441 0.000001000.00000 54 D8 0.05610 0.04742 0.000001000.00000 55 D9 0.16325 0.09367 0.000001000.00000 56 D10 -0.01250 -0.01619 0.000001000.00000 57 D11 -0.00189 -0.00461 0.000001000.00000 58 D12 -0.00425 0.00302 0.000001000.00000 59 D13 0.00902 -0.00445 0.000001000.00000 60 D14 -0.00829 0.00035 0.000001000.00000 61 D15 -0.01064 0.00798 0.000001000.00000 62 D16 0.00263 0.00051 0.000001000.00000 63 D17 0.00249 -0.00770 0.000001000.00000 64 D18 0.00014 -0.00006 0.000001000.00000 65 D19 0.01341 -0.00753 0.000001000.00000 66 D20 -0.05833 -0.04983 0.000001000.00000 67 D21 -0.05503 -0.04934 0.000001000.00000 68 D22 0.01080 0.01756 0.000001000.00000 69 D23 0.01410 0.01804 0.000001000.00000 70 D24 -0.16586 -0.09848 0.000001000.00000 71 D25 -0.16256 -0.09799 0.000001000.00000 72 D26 0.01133 0.01946 0.000001000.00000 73 D27 -0.16576 -0.09758 0.000001000.00000 74 D28 0.01381 0.01909 0.000001000.00000 75 D29 -0.16327 -0.09795 0.000001000.00000 76 D30 0.06018 0.05026 0.000001000.00000 77 D31 0.05686 0.04653 0.000001000.00000 78 D32 -0.00004 -0.00412 0.000001000.00000 79 D33 -0.00317 0.00367 0.000001000.00000 80 D34 0.00936 -0.00374 0.000001000.00000 81 D35 -0.00803 0.00137 0.000001000.00000 82 D36 -0.01116 0.00915 0.000001000.00000 83 D37 0.00137 0.00174 0.000001000.00000 84 D38 0.00356 -0.00710 0.000001000.00000 85 D39 0.00042 0.00068 0.000001000.00000 86 D40 0.01295 -0.00673 0.000001000.00000 87 D41 -0.05652 -0.04672 0.000001000.00000 88 D42 -0.05403 -0.04709 0.000001000.00000 RFO step: Lambda0=7.229841423D-08 Lambda=-4.78676428D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05676248 RMS(Int)= 0.00207668 Iteration 2 RMS(Cart)= 0.00222990 RMS(Int)= 0.00050231 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00050231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63686 -0.00454 0.00000 -0.00753 -0.00788 2.62898 R2 2.03210 0.00015 0.00000 0.00173 0.00173 2.03383 R3 2.03342 -0.00040 0.00000 -0.00237 -0.00237 2.03105 R4 2.62153 0.00227 0.00000 0.01700 0.01661 2.63814 R5 2.04679 -0.00490 0.00000 0.00137 0.00137 2.04816 R6 3.77323 0.01292 0.00000 -0.00695 -0.00696 3.76627 R7 2.03208 0.00007 0.00000 0.00030 0.00030 2.03237 R8 2.03395 -0.00043 0.00000 -0.00120 -0.00120 2.03275 R9 2.64279 -0.00496 0.00000 -0.01858 -0.01819 2.62460 R10 2.03364 -0.00032 0.00000 0.00041 0.00041 2.03405 R11 2.03143 0.00031 0.00000 0.00118 0.00118 2.03262 R12 2.62668 0.00165 0.00000 0.00487 0.00521 2.63189 R13 2.05138 -0.00698 0.00000 -0.01009 -0.01009 2.04129 R14 2.03398 -0.00032 0.00000 0.00155 0.00155 2.03553 R15 2.03119 0.00026 0.00000 -0.00005 -0.00005 2.03115 R16 3.77474 0.01283 0.00000 -0.00439 -0.00437 3.77037 A1 2.05738 -0.00028 0.00000 -0.01005 -0.00982 2.04756 A2 2.06453 0.00074 0.00000 0.01439 0.01435 2.07888 A3 1.99120 -0.00015 0.00000 -0.01408 -0.01418 1.97702 A4 2.07066 0.00628 0.00000 0.02750 0.02566 2.09632 A5 2.03349 -0.00209 0.00000 0.01744 0.01773 2.05122 A6 2.03837 -0.00330 0.00000 -0.01706 -0.01731 2.02106 A7 1.79210 0.00237 0.00000 0.03298 0.03170 1.82380 A8 2.06805 0.00000 0.00000 -0.00122 -0.00079 2.06727 A9 2.05580 0.00023 0.00000 0.01310 0.01330 2.06910 A10 1.74892 0.00172 0.00000 -0.01704 -0.01665 1.73226 A11 1.71788 -0.00487 0.00000 -0.01978 -0.01969 1.69819 A12 1.98999 0.00013 0.00000 -0.01089 -0.01131 1.97869 A13 1.86276 -0.00322 0.00000 -0.02824 -0.02827 1.83449 A14 1.63088 0.00025 0.00000 0.07658 0.07673 1.70762 A15 1.74713 0.00424 0.00000 -0.00757 -0.00761 1.73952 A16 2.05940 -0.00081 0.00000 -0.01906 -0.01871 2.04068 A17 2.08266 -0.00012 0.00000 0.00703 0.00658 2.08924 A18 1.97788 0.00031 0.00000 -0.00987 -0.01035 1.96753 A19 2.03212 0.00865 0.00000 0.06205 0.06117 2.09329 A20 2.04736 -0.00274 0.00000 0.01150 0.00998 2.05734 A21 2.05405 -0.00415 0.00000 -0.02393 -0.02625 2.02780 A22 2.05048 -0.00113 0.00000 -0.01923 -0.01909 2.03139 A23 2.09571 -0.00003 0.00000 0.01165 0.01136 2.10707 A24 1.97778 0.00048 0.00000 -0.00593 -0.00598 1.97180 A25 1.81363 -0.00019 0.00000 0.02157 0.02049 1.83412 A26 1.74861 0.00382 0.00000 -0.00476 -0.00417 1.74444 A27 1.69693 -0.00417 0.00000 -0.00189 -0.00198 1.69495 A28 1.84066 -0.00067 0.00000 -0.01828 -0.01820 1.82247 A29 1.64848 -0.00041 0.00000 0.05663 0.05668 1.70516 A30 1.74588 0.00228 0.00000 -0.01266 -0.01255 1.73333 D1 3.05699 -0.00106 0.00000 -0.08335 -0.08345 2.97355 D2 0.47717 -0.00156 0.00000 -0.12826 -0.12866 0.34852 D3 -0.71286 -0.00061 0.00000 -0.10437 -0.10424 -0.81711 D4 2.99050 -0.00111 0.00000 -0.14928 -0.14945 2.84105 D5 -1.15428 0.00350 0.00000 0.03221 0.03260 -1.12168 D6 -3.06005 -0.00014 0.00000 0.03190 0.03241 -3.02763 D7 0.70904 -0.00077 0.00000 0.03407 0.03437 0.74341 D8 1.42400 0.00440 0.00000 0.08820 0.08787 1.51186 D9 -0.48177 0.00076 0.00000 0.08790 0.08769 -0.39409 D10 -2.99587 0.00012 0.00000 0.09007 0.08965 -2.90623 D11 0.01913 -0.00009 0.00000 0.04379 0.04374 0.06287 D12 2.12407 -0.00166 0.00000 0.04582 0.04547 2.16954 D13 -2.16190 -0.00067 0.00000 0.05165 0.05153 -2.11036 D14 2.15717 0.00141 0.00000 0.04774 0.04763 2.20480 D15 -2.02108 -0.00016 0.00000 0.04976 0.04937 -1.97172 D16 -0.02386 0.00083 0.00000 0.05560 0.05543 0.03157 D17 -2.09432 0.00064 0.00000 0.02656 0.02685 -2.06747 D18 0.01061 -0.00093 0.00000 0.02858 0.02859 0.03920 D19 2.00784 0.00007 0.00000 0.03442 0.03465 2.04248 D20 1.09283 -0.00298 0.00000 -0.02713 -0.02647 1.06636 D21 -1.47635 -0.00466 0.00000 -0.10475 -0.10533 -1.58168 D22 -0.71085 -0.00093 0.00000 -0.09431 -0.09361 -0.80447 D23 3.00315 -0.00262 0.00000 -0.17192 -0.17248 2.83067 D24 3.05229 0.00001 0.00000 -0.05350 -0.05299 2.99930 D25 0.48311 -0.00167 0.00000 -0.13111 -0.13186 0.35125 D26 0.70275 -0.00035 0.00000 0.02120 0.02160 0.72436 D27 -3.05368 -0.00137 0.00000 -0.00451 -0.00400 -3.05767 D28 -3.01350 0.00184 0.00000 0.11117 0.11075 -2.90275 D29 -0.48675 0.00081 0.00000 0.08546 0.08515 -0.40159 D30 1.14225 -0.00546 0.00000 -0.08704 -0.08710 1.05515 D31 -1.43757 -0.00596 0.00000 -0.13194 -0.13231 -1.56988 D32 0.02767 -0.00091 0.00000 0.04332 0.04333 0.07101 D33 -2.06880 0.00062 0.00000 0.04775 0.04788 -2.02092 D34 2.21348 -0.00016 0.00000 0.04292 0.04309 2.25657 D35 -2.10643 -0.00209 0.00000 0.04829 0.04823 -2.05819 D36 2.08028 -0.00056 0.00000 0.05273 0.05278 2.13306 D37 0.07938 -0.00134 0.00000 0.04790 0.04799 0.12737 D38 2.14950 -0.00171 0.00000 0.06455 0.06444 2.21394 D39 0.05302 -0.00018 0.00000 0.06899 0.06898 0.12200 D40 -1.94788 -0.00096 0.00000 0.06416 0.06419 -1.88369 D41 -1.10491 0.00102 0.00000 -0.02785 -0.02739 -1.13230 D42 1.46202 0.00320 0.00000 0.06212 0.06176 1.52378 Item Value Threshold Converged? Maximum Force 0.012918 0.000450 NO RMS Force 0.003188 0.000300 NO Maximum Displacement 0.190858 0.001800 NO RMS Displacement 0.056467 0.001200 NO Predicted change in Energy=-3.045121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815432 2.265714 -1.370834 2 6 0 -0.557025 0.950076 -1.741971 3 6 0 -0.637829 -0.073260 -0.795828 4 6 0 0.806084 0.342689 0.513467 5 6 0 1.344805 1.549691 0.086957 6 6 0 0.542788 2.686834 0.028697 7 1 0 -0.587888 3.035049 -2.088241 8 1 0 0.140977 0.786830 -2.554899 9 1 0 2.175431 1.516400 -0.602822 10 1 0 -0.137836 2.835273 0.850269 11 1 0 0.924810 3.608388 -0.371393 12 1 0 -1.686848 2.480685 -0.779572 13 1 0 -0.330237 -1.062743 -1.083892 14 1 0 -1.458656 -0.067031 -0.100625 15 1 0 0.197151 0.367184 1.400702 16 1 0 1.387711 -0.558548 0.433302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391194 0.000000 3 C 2.415156 1.396042 0.000000 4 C 3.142918 2.704437 1.993025 0.000000 5 C 2.702678 2.705821 2.710003 1.388879 0.000000 6 C 1.995192 2.713150 3.113169 2.408183 1.392738 7 H 1.076254 2.113757 3.366661 3.995102 3.266967 8 H 2.122222 1.083840 2.107280 3.170883 3.001760 9 H 3.177511 3.014083 3.237083 2.121040 1.080205 10 H 2.390990 3.232552 3.379230 2.686521 2.105610 11 H 2.414560 3.337805 4.022004 3.385537 2.150515 12 H 1.074788 2.132012 2.761040 3.529544 3.287635 13 H 3.375852 2.129775 1.075486 2.412057 3.316845 14 H 2.732923 2.131070 1.075687 2.382021 3.241661 15 H 3.508726 3.284042 2.390800 1.076376 2.107453 16 H 4.010637 3.284777 2.418487 1.075614 2.136929 6 7 8 9 10 6 C 0.000000 7 H 2.425100 0.000000 8 H 3.232095 2.409045 0.000000 9 H 2.105767 3.485498 2.912367 0.000000 10 H 1.077156 2.979480 3.983595 3.033497 0.000000 11 H 1.074836 2.358928 3.652846 2.448270 1.794263 12 H 2.380562 1.796565 3.059718 3.984757 2.276302 13 H 4.007413 4.226937 2.409736 3.627917 4.355747 14 H 3.406798 3.785729 3.051453 3.995753 3.327481 15 H 2.717101 4.461671 3.978196 3.041118 2.550815 16 H 3.377885 4.814053 3.506243 2.449380 3.744219 11 12 13 14 15 11 H 0.000000 12 H 2.873862 0.000000 13 H 4.888994 3.806427 0.000000 14 H 4.388955 2.646487 1.797661 0.000000 15 H 3.764998 3.573505 2.914796 2.276889 0.000000 16 H 4.269094 4.490091 2.346793 2.937427 1.791724 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224868 -0.986838 0.153860 2 6 0 1.327246 0.280911 -0.409837 3 6 0 0.728856 1.376020 0.215941 4 6 0 -1.223934 0.983257 0.148886 5 6 0 -1.319777 -0.280009 -0.420287 6 6 0 -0.731708 -1.373262 0.211135 7 1 0 1.561603 -1.819612 -0.438947 8 1 0 1.415305 0.343962 -1.488252 9 1 0 -1.414594 -0.344163 -1.494408 10 1 0 -0.837904 -1.421855 1.281941 11 1 0 -0.731412 -2.341844 -0.254828 12 1 0 1.415448 -1.108849 1.204555 13 1 0 0.732445 2.322683 -0.294437 14 1 0 0.813353 1.466999 1.284438 15 1 0 -1.425254 1.059179 1.203538 16 1 0 -1.562299 1.843033 -0.401787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5233935 4.0870918 2.5098289 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0117676896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.596714359 A.U. after 14 cycles Convg = 0.4437D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004571783 -0.002091886 -0.014726167 2 6 -0.000477507 -0.006233330 0.004160552 3 6 -0.006678040 -0.000749406 -0.012656751 4 6 0.008546024 0.001560884 0.009555202 5 6 0.004412621 0.007138559 -0.003580905 6 6 0.007650269 -0.000941400 0.012506957 7 1 -0.002643743 -0.000109354 -0.000730768 8 1 -0.004263970 0.002437168 0.002644586 9 1 -0.001127674 -0.001715758 0.002031305 10 1 -0.004075846 -0.000438146 -0.002838425 11 1 0.004139524 -0.001672546 0.000714580 12 1 0.001927083 -0.001194785 0.004602749 13 1 -0.002024573 -0.000071722 -0.001658495 14 1 0.001419553 0.002325472 0.002262045 15 1 -0.005587390 -0.000777677 -0.003065847 16 1 0.003355453 0.002533927 0.000779381 ------------------------------------------------------------------- Cartesian Forces: Max 0.014726167 RMS 0.004931345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012208169 RMS 0.002982787 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20673 0.00306 0.00826 0.01901 0.01923 Eigenvalues --- 0.02223 0.02363 0.02656 0.02716 0.02799 Eigenvalues --- 0.02957 0.03341 0.03890 0.04991 0.05642 Eigenvalues --- 0.05719 0.06106 0.06282 0.06794 0.06849 Eigenvalues --- 0.07305 0.07947 0.09227 0.11541 0.13096 Eigenvalues --- 0.14592 0.16925 0.29665 0.35434 0.36006 Eigenvalues --- 0.38049 0.38195 0.38231 0.38471 0.38644 Eigenvalues --- 0.38752 0.38908 0.38925 0.39732 0.41145 Eigenvalues --- 0.45636 0.639381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R4 1 0.57323 -0.57296 -0.22919 0.22821 -0.22524 R1 D29 D24 D27 D25 1 0.22497 -0.09778 -0.09759 -0.09743 -0.09692 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06525 0.22497 -0.00025 -0.20673 2 R2 0.00417 -0.00187 0.00279 0.00306 3 R3 0.00347 -0.00349 -0.00039 0.00826 4 R4 -0.06430 -0.22524 0.00097 0.01901 5 R5 0.00000 0.00034 0.00010 0.01923 6 R6 0.57956 0.57323 -0.00017 0.02223 7 R7 -0.00418 0.00188 -0.00092 0.02363 8 R8 -0.00347 0.00364 -0.00009 0.02656 9 R9 -0.06440 -0.22919 0.00074 0.02716 10 R10 -0.00347 0.00360 0.00004 0.02799 11 R11 -0.00418 0.00202 0.00021 0.02957 12 R12 0.06334 0.22821 -0.00116 0.03341 13 R13 0.00000 -0.00036 0.00092 0.03890 14 R14 0.00347 -0.00351 -0.00346 0.04991 15 R15 0.00417 -0.00195 -0.00010 0.05642 16 R16 -0.57972 -0.57296 -0.00073 0.05719 17 A1 -0.04733 -0.03652 0.00131 0.06106 18 A2 -0.03261 -0.03534 0.00340 0.06282 19 A3 -0.02454 0.00146 -0.00025 0.06794 20 A4 -0.00430 -0.00409 0.00187 0.06849 21 A5 -0.00641 -0.00599 0.00151 0.07305 22 A6 0.01053 0.01000 0.00249 0.07947 23 A7 -0.10791 -0.08681 0.00394 0.09227 24 A8 0.04823 0.03570 0.00007 0.11541 25 A9 0.02906 0.03304 0.00301 0.13096 26 A10 -0.04920 -0.00611 0.00544 0.14592 27 A11 -0.00811 -0.01689 -0.01294 0.16925 28 A12 0.02371 -0.00181 0.00022 0.29665 29 A13 -0.10682 -0.09222 0.00389 0.35434 30 A14 -0.01176 -0.02111 -0.00157 0.36006 31 A15 -0.04615 -0.00127 0.00028 0.38049 32 A16 0.03332 0.04126 0.00004 0.38195 33 A17 0.04756 0.03345 0.00011 0.38231 34 A18 0.02509 -0.00147 0.00112 0.38471 35 A19 0.00423 0.00432 -0.00185 0.38644 36 A20 0.00718 -0.00147 -0.00064 0.38752 37 A21 -0.01133 -0.00279 0.00057 0.38908 38 A22 -0.02936 -0.03888 -0.00003 0.38925 39 A23 -0.04873 -0.03415 0.00472 0.39732 40 A24 -0.02418 0.00198 -0.00278 0.41145 41 A25 0.10833 0.08588 0.00127 0.45636 42 A26 0.04934 0.00844 0.02136 0.63938 43 A27 0.00840 0.01786 0.000001000.00000 44 A28 0.10669 0.09428 0.000001000.00000 45 A29 0.01143 0.01976 0.000001000.00000 46 A30 0.04595 0.00080 0.000001000.00000 47 D1 0.16418 0.09545 0.000001000.00000 48 D2 0.16150 0.09271 0.000001000.00000 49 D3 -0.01149 -0.01631 0.000001000.00000 50 D4 -0.01417 -0.01905 0.000001000.00000 51 D5 0.05452 0.04561 0.000001000.00000 52 D6 0.16424 0.09422 0.000001000.00000 53 D7 -0.01252 -0.01676 0.000001000.00000 54 D8 0.05245 0.04386 0.000001000.00000 55 D9 0.16217 0.09248 0.000001000.00000 56 D10 -0.01459 -0.01851 0.000001000.00000 57 D11 -0.00321 -0.00591 0.000001000.00000 58 D12 -0.00597 0.00093 0.000001000.00000 59 D13 0.00655 -0.00620 0.000001000.00000 60 D14 -0.00955 -0.00061 0.000001000.00000 61 D15 -0.01230 0.00622 0.000001000.00000 62 D16 0.00022 -0.00090 0.000001000.00000 63 D17 0.00233 -0.00787 0.000001000.00000 64 D18 -0.00042 -0.00104 0.000001000.00000 65 D19 0.01210 -0.00817 0.000001000.00000 66 D20 -0.05578 -0.04719 0.000001000.00000 67 D21 -0.05281 -0.04652 0.000001000.00000 68 D22 0.00944 0.01681 0.000001000.00000 69 D23 0.01241 0.01749 0.000001000.00000 70 D24 -0.16588 -0.09759 0.000001000.00000 71 D25 -0.16290 -0.09692 0.000001000.00000 72 D26 0.01099 0.01876 0.000001000.00000 73 D27 -0.16547 -0.09743 0.000001000.00000 74 D28 0.01302 0.01841 0.000001000.00000 75 D29 -0.16345 -0.09778 0.000001000.00000 76 D30 0.05626 0.04687 0.000001000.00000 77 D31 0.05358 0.04414 0.000001000.00000 78 D32 0.00224 -0.00263 0.000001000.00000 79 D33 -0.00282 0.00321 0.000001000.00000 80 D34 0.00916 -0.00384 0.000001000.00000 81 D35 -0.00736 0.00176 0.000001000.00000 82 D36 -0.01242 0.00760 0.000001000.00000 83 D37 -0.00044 0.00055 0.000001000.00000 84 D38 0.00513 -0.00613 0.000001000.00000 85 D39 0.00007 -0.00030 0.000001000.00000 86 D40 0.01205 -0.00734 0.000001000.00000 87 D41 -0.05370 -0.04456 0.000001000.00000 88 D42 -0.05168 -0.04491 0.000001000.00000 RFO step: Lambda0=2.931295500D-07 Lambda=-4.07304575D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05599445 RMS(Int)= 0.00204072 Iteration 2 RMS(Cart)= 0.00214480 RMS(Int)= 0.00075158 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00075158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62898 -0.00193 0.00000 -0.01659 -0.01720 2.61178 R2 2.03383 -0.00015 0.00000 0.00024 0.00024 2.03407 R3 2.03105 0.00073 0.00000 0.00053 0.00053 2.03158 R4 2.63814 -0.00639 0.00000 -0.02419 -0.02451 2.61363 R5 2.04816 -0.00510 0.00000 -0.00329 -0.00329 2.04487 R6 3.76627 0.01211 0.00000 0.04789 0.04742 3.81369 R7 2.03237 -0.00007 0.00000 -0.00108 -0.00108 2.03130 R8 2.03275 0.00039 0.00000 0.00098 0.00098 2.03373 R9 2.62460 0.00063 0.00000 0.01967 0.01980 2.64440 R10 2.03405 0.00062 0.00000 -0.00119 -0.00119 2.03287 R11 2.03262 -0.00037 0.00000 0.00144 0.00144 2.03405 R12 2.63189 -0.00433 0.00000 0.00897 0.00983 2.64172 R13 2.04129 -0.00211 0.00000 0.00242 0.00242 2.04371 R14 2.03553 0.00035 0.00000 -0.00019 -0.00019 2.03534 R15 2.03115 -0.00023 0.00000 0.00031 0.00031 2.03145 R16 3.77037 0.01221 0.00000 0.04196 0.04239 3.81275 A1 2.04756 -0.00008 0.00000 -0.01652 -0.01652 2.03104 A2 2.07888 -0.00019 0.00000 0.04373 0.04286 2.12174 A3 1.97702 0.00065 0.00000 0.00144 0.00139 1.97841 A4 2.09632 0.00023 0.00000 0.01725 0.01684 2.11315 A5 2.05122 -0.00215 0.00000 -0.00768 -0.00941 2.04181 A6 2.02106 0.00195 0.00000 0.02279 0.02243 2.04348 A7 1.82380 0.00172 0.00000 -0.02045 -0.02000 1.80380 A8 2.06727 -0.00093 0.00000 0.00437 0.00368 2.07095 A9 2.06910 -0.00013 0.00000 0.01483 0.01472 2.08381 A10 1.73226 0.00312 0.00000 0.00455 0.00537 1.73764 A11 1.69819 -0.00445 0.00000 -0.02334 -0.02427 1.67392 A12 1.97869 0.00079 0.00000 0.00454 0.00440 1.98308 A13 1.83449 0.00238 0.00000 0.05034 0.05133 1.88582 A14 1.70762 -0.00667 0.00000 -0.07600 -0.07598 1.63164 A15 1.73952 0.00348 0.00000 0.04780 0.04819 1.78771 A16 2.04068 0.00218 0.00000 0.01384 0.01410 2.05479 A17 2.08924 -0.00315 0.00000 -0.03831 -0.03995 2.04929 A18 1.96753 0.00133 0.00000 0.00812 0.00909 1.97662 A19 2.09329 -0.00295 0.00000 -0.08077 -0.08031 2.01297 A20 2.05734 -0.00073 0.00000 0.02546 0.02592 2.08326 A21 2.02780 0.00342 0.00000 0.05437 0.05414 2.08194 A22 2.03139 0.00223 0.00000 -0.01325 -0.01255 2.01883 A23 2.10707 -0.00355 0.00000 -0.00928 -0.01057 2.09650 A24 1.97180 0.00130 0.00000 0.00752 0.00753 1.97933 A25 1.83412 0.00137 0.00000 -0.02868 -0.02910 1.80501 A26 1.74444 0.00280 0.00000 0.02767 0.02715 1.77159 A27 1.69495 -0.00483 0.00000 -0.04386 -0.04210 1.65285 A28 1.82247 0.00265 0.00000 0.05903 0.05984 1.88231 A29 1.70516 -0.00619 0.00000 -0.05215 -0.05143 1.65373 A30 1.73333 0.00331 0.00000 0.01281 0.01161 1.74494 D1 2.97355 0.00135 0.00000 0.00042 0.00042 2.97397 D2 0.34852 0.00075 0.00000 -0.07347 -0.07299 0.27553 D3 -0.81711 0.00220 0.00000 0.04624 0.04693 -0.77018 D4 2.84105 0.00160 0.00000 -0.02765 -0.02648 2.81457 D5 -1.12168 0.00387 0.00000 -0.04106 -0.03977 -1.16145 D6 -3.02763 -0.00067 0.00000 -0.03509 -0.03478 -3.06241 D7 0.74341 -0.00050 0.00000 -0.07628 -0.07609 0.66732 D8 1.51186 0.00330 0.00000 0.02301 0.02472 1.53658 D9 -0.39409 -0.00124 0.00000 0.02898 0.02970 -0.36438 D10 -2.90623 -0.00106 0.00000 -0.01221 -0.01161 -2.91783 D11 0.06287 -0.00116 0.00000 0.02316 0.02514 0.08801 D12 2.16954 -0.00067 0.00000 0.02422 0.02463 2.19417 D13 -2.11036 -0.00016 0.00000 0.02458 0.02385 -2.08651 D14 2.20480 -0.00028 0.00000 0.02246 0.02419 2.22899 D15 -1.97172 0.00021 0.00000 0.02352 0.02368 -1.94803 D16 0.03157 0.00073 0.00000 0.02388 0.02291 0.05447 D17 -2.06747 0.00015 0.00000 0.02255 0.02408 -2.04339 D18 0.03920 0.00064 0.00000 0.02360 0.02357 0.06278 D19 2.04248 0.00115 0.00000 0.02397 0.02279 2.06528 D20 1.06636 -0.00295 0.00000 -0.07353 -0.07289 0.99347 D21 -1.58168 -0.00334 0.00000 -0.08731 -0.08724 -1.66892 D22 -0.80447 0.00266 0.00000 -0.01902 -0.01889 -0.82336 D23 2.83067 0.00228 0.00000 -0.03280 -0.03324 2.79743 D24 2.99930 0.00154 0.00000 0.00308 0.00286 3.00216 D25 0.35125 0.00115 0.00000 -0.01070 -0.01149 0.33976 D26 0.72436 -0.00099 0.00000 -0.01058 -0.01089 0.71346 D27 -3.05767 -0.00047 0.00000 -0.03263 -0.03302 -3.09069 D28 -2.90275 -0.00170 0.00000 -0.00406 -0.00419 -2.90694 D29 -0.40159 -0.00118 0.00000 -0.02612 -0.02631 -0.42791 D30 1.05515 -0.00292 0.00000 -0.00700 -0.00650 1.04865 D31 -1.56988 -0.00352 0.00000 -0.08089 -0.07991 -1.64979 D32 0.07101 0.00159 0.00000 0.07447 0.07325 0.14425 D33 -2.02092 0.00071 0.00000 0.09032 0.08981 -1.93112 D34 2.25657 0.00012 0.00000 0.09233 0.09195 2.34852 D35 -2.05819 -0.00003 0.00000 0.09159 0.09116 -1.96703 D36 2.13306 -0.00092 0.00000 0.10744 0.10772 2.24078 D37 0.12737 -0.00150 0.00000 0.10945 0.10986 0.23723 D38 2.21394 -0.00011 0.00000 0.09507 0.09505 2.30899 D39 0.12200 -0.00099 0.00000 0.11093 0.11161 0.23361 D40 -1.88369 -0.00158 0.00000 0.11293 0.11375 -1.76994 D41 -1.13230 0.00389 0.00000 0.02200 0.02093 -1.11137 D42 1.52378 0.00318 0.00000 0.02852 0.02763 1.55141 Item Value Threshold Converged? Maximum Force 0.012208 0.000450 NO RMS Force 0.002983 0.000300 NO Maximum Displacement 0.217804 0.001800 NO RMS Displacement 0.056307 0.001200 NO Predicted change in Energy=-2.411450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828917 2.261537 -1.400920 2 6 0 -0.574985 0.944302 -1.733469 3 6 0 -0.671358 -0.061690 -0.789234 4 6 0 0.832262 0.354994 0.490730 5 6 0 1.412169 1.566680 0.098651 6 6 0 0.536883 2.654595 0.031174 7 1 0 -0.579008 2.998973 -2.144112 8 1 0 0.081155 0.768210 -2.575733 9 1 0 2.290688 1.554589 -0.531957 10 1 0 -0.185476 2.722329 0.827199 11 1 0 0.890957 3.611695 -0.306782 12 1 0 -1.673434 2.536275 -0.795050 13 1 0 -0.394164 -1.061328 -1.070895 14 1 0 -1.456514 -0.022789 -0.054229 15 1 0 0.185625 0.364547 1.350380 16 1 0 1.442123 -0.529687 0.427563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382093 0.000000 3 C 2.407565 1.383071 0.000000 4 C 3.157968 2.697163 2.018120 0.000000 5 C 2.784602 2.773590 2.789447 1.399356 0.000000 6 C 2.017622 2.697280 3.084010 2.363600 1.397941 7 H 1.076383 2.095308 3.348414 3.990576 3.323587 8 H 2.106762 1.082098 2.108693 3.184038 3.092165 9 H 3.314635 3.166727 3.384119 2.147538 1.081484 10 H 2.364500 3.141675 3.255718 2.598707 2.102088 11 H 2.445001 3.361459 4.020864 3.353441 2.148982 12 H 1.075066 2.149790 2.784530 3.562264 3.355557 13 H 3.367397 2.119966 1.074917 2.439008 3.396631 14 H 2.724996 2.128898 1.076205 2.382897 3.283158 15 H 3.492495 3.228742 2.343939 1.075747 2.125172 16 H 4.036323 3.303244 2.483227 1.076373 2.122223 6 7 8 9 10 6 C 0.000000 7 H 2.468943 0.000000 8 H 3.249939 2.366097 0.000000 9 H 2.145451 3.594502 3.110859 0.000000 10 H 1.077054 3.009998 3.933144 3.056519 0.000000 11 H 1.074999 2.431462 3.726839 2.498327 1.798775 12 H 2.362657 1.797728 3.061939 4.092333 2.209146 13 H 3.986162 4.203809 2.416128 3.787071 4.238204 14 H 3.339058 3.777389 3.057464 4.093637 3.150893 15 H 2.666084 4.442560 3.948192 3.064422 2.443475 16 H 3.334101 4.811436 3.543522 2.446415 3.658468 11 12 13 14 15 11 H 0.000000 12 H 2.823302 0.000000 13 H 4.906379 3.828233 0.000000 14 H 4.334037 2.672953 1.800212 0.000000 15 H 3.713172 3.574266 2.869120 2.195354 0.000000 16 H 4.241944 4.538898 2.428985 2.981806 1.797229 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.215924 -1.035837 0.121992 2 6 0 1.334979 0.228889 -0.422503 3 6 0 0.810856 1.335347 0.220873 4 6 0 -1.180946 1.020221 0.141943 5 6 0 -1.398122 -0.243278 -0.418950 6 6 0 -0.779641 -1.306786 0.244881 7 1 0 1.505640 -1.857626 -0.509931 8 1 0 1.450288 0.292231 -1.496574 9 1 0 -1.598512 -0.325780 -1.478500 10 1 0 -0.809170 -1.265710 1.320746 11 1 0 -0.856540 -2.304992 -0.146646 12 1 0 1.394064 -1.217962 1.166436 13 1 0 0.860282 2.289510 -0.271647 14 1 0 0.870360 1.400104 1.293478 15 1 0 -1.305778 1.123984 1.205372 16 1 0 -1.528928 1.874899 -0.412145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5992816 3.9537503 2.4867390 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3864675046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.597401194 A.U. after 13 cycles Convg = 0.9208D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001497497 0.006518728 -0.010340126 2 6 -0.003627944 -0.004118710 -0.001178543 3 6 -0.000913770 -0.007597888 -0.004935553 4 6 0.019379815 -0.000928240 0.006981359 5 6 -0.020156490 0.000289214 -0.004265834 6 6 0.016088267 0.006419118 0.009389036 7 1 -0.002602644 0.001537360 0.000611741 8 1 -0.002228541 0.000559000 0.003669564 9 1 -0.004226683 -0.000224554 0.002676168 10 1 -0.001832622 0.000359519 -0.002512484 11 1 0.001406733 0.000058837 0.000050380 12 1 0.000928168 -0.004170995 0.002136551 13 1 -0.001505766 -0.000548663 -0.000852584 14 1 0.000869992 0.002299145 -0.000415448 15 1 -0.001829576 0.000807726 -0.001992485 16 1 -0.001246436 -0.001259598 0.000978256 ------------------------------------------------------------------- Cartesian Forces: Max 0.020156490 RMS 0.005797892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012809505 RMS 0.002821785 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20659 -0.00473 0.01169 0.01906 0.01937 Eigenvalues --- 0.02224 0.02501 0.02661 0.02774 0.02855 Eigenvalues --- 0.02939 0.03474 0.04409 0.04938 0.05619 Eigenvalues --- 0.05703 0.06094 0.06440 0.06805 0.06850 Eigenvalues --- 0.07507 0.08009 0.09317 0.11628 0.13594 Eigenvalues --- 0.14590 0.17801 0.29572 0.35422 0.35999 Eigenvalues --- 0.38048 0.38195 0.38230 0.38497 0.38635 Eigenvalues --- 0.38757 0.38914 0.38924 0.39684 0.41172 Eigenvalues --- 0.45989 0.642411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R4 1 0.57374 -0.57325 0.22827 -0.22811 -0.22596 R1 D29 D27 A28 D24 1 0.22449 -0.09698 -0.09678 0.09593 -0.09562 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06471 0.22449 0.00012 -0.20659 2 R2 0.00418 -0.00187 0.00346 -0.00473 3 R3 0.00347 -0.00348 0.00091 0.01169 4 R4 -0.06420 -0.22596 -0.00112 0.01906 5 R5 0.00000 0.00030 -0.00100 0.01937 6 R6 0.57951 0.57374 -0.00011 0.02224 7 R7 -0.00418 0.00188 0.00084 0.02501 8 R8 -0.00347 0.00362 0.00085 0.02661 9 R9 -0.06455 -0.22811 -0.00077 0.02774 10 R10 -0.00347 0.00359 -0.00193 0.02855 11 R11 -0.00418 0.00203 0.00003 0.02939 12 R12 0.06411 0.22827 0.00128 0.03474 13 R13 0.00000 -0.00038 0.00534 0.04409 14 R14 0.00347 -0.00351 -0.00007 0.04938 15 R15 0.00418 -0.00196 -0.00016 0.05619 16 R16 -0.57934 -0.57325 0.00030 0.05703 17 A1 -0.04433 -0.03498 0.00081 0.06094 18 A2 -0.02895 -0.03164 -0.00177 0.06440 19 A3 -0.02194 0.00290 -0.00054 0.06805 20 A4 -0.00702 -0.00663 -0.00283 0.06850 21 A5 -0.00617 -0.00551 -0.00392 0.07507 22 A6 0.01304 0.01201 -0.00241 0.08009 23 A7 -0.10787 -0.08646 -0.00245 0.09317 24 A8 0.04652 0.03505 -0.00097 0.11628 25 A9 0.02552 0.02991 -0.00782 0.13594 26 A10 -0.04831 -0.00569 -0.00053 0.14590 27 A11 -0.00787 -0.01643 0.00887 0.17801 28 A12 0.02163 -0.00303 -0.00012 0.29572 29 A13 -0.10693 -0.09035 0.00300 0.35422 30 A14 -0.01263 -0.02236 -0.00031 0.35999 31 A15 -0.04690 -0.00259 0.00019 0.38048 32 A16 0.03185 0.03992 0.00001 0.38195 33 A17 0.05376 0.03640 0.00007 0.38230 34 A18 0.02523 -0.00003 -0.00208 0.38497 35 A19 0.00706 0.00697 -0.00121 0.38635 36 A20 0.00524 -0.00305 0.00113 0.38757 37 A21 -0.01212 -0.00366 -0.00103 0.38914 38 A22 -0.02818 -0.03827 -0.00007 0.38924 39 A23 -0.05530 -0.03749 0.00338 0.39684 40 A24 -0.02415 0.00105 -0.00489 0.41172 41 A25 0.10642 0.08299 0.01063 0.45989 42 A26 0.04982 0.00951 0.01743 0.64241 43 A27 0.00767 0.01671 0.000001000.00000 44 A28 0.10916 0.09593 0.000001000.00000 45 A29 0.01216 0.02085 0.000001000.00000 46 A30 0.04488 0.00017 0.000001000.00000 47 D1 0.16524 0.09540 0.000001000.00000 48 D2 0.16231 0.09269 0.000001000.00000 49 D3 -0.01249 -0.01751 0.000001000.00000 50 D4 -0.01543 -0.02023 0.000001000.00000 51 D5 0.05546 0.04614 0.000001000.00000 52 D6 0.16514 0.09470 0.000001000.00000 53 D7 -0.01363 -0.01780 0.000001000.00000 54 D8 0.05374 0.04460 0.000001000.00000 55 D9 0.16342 0.09317 0.000001000.00000 56 D10 -0.01535 -0.01933 0.000001000.00000 57 D11 -0.00642 -0.00827 0.000001000.00000 58 D12 -0.00536 0.00188 0.000001000.00000 59 D13 0.00950 -0.00464 0.000001000.00000 60 D14 -0.01270 -0.00286 0.000001000.00000 61 D15 -0.01165 0.00729 0.000001000.00000 62 D16 0.00321 0.00077 0.000001000.00000 63 D17 -0.00158 -0.01095 0.000001000.00000 64 D18 -0.00052 -0.00080 0.000001000.00000 65 D19 0.01434 -0.00732 0.000001000.00000 66 D20 -0.05789 -0.04872 0.000001000.00000 67 D21 -0.05487 -0.04836 0.000001000.00000 68 D22 0.00936 0.01630 0.000001000.00000 69 D23 0.01239 0.01666 0.000001000.00000 70 D24 -0.16296 -0.09562 0.000001000.00000 71 D25 -0.15994 -0.09525 0.000001000.00000 72 D26 0.01074 0.01805 0.000001000.00000 73 D27 -0.16374 -0.09678 0.000001000.00000 74 D28 0.01278 0.01786 0.000001000.00000 75 D29 -0.16170 -0.09698 0.000001000.00000 76 D30 0.05927 0.04811 0.000001000.00000 77 D31 0.05633 0.04540 0.000001000.00000 78 D32 0.00351 -0.00162 0.000001000.00000 79 D33 -0.00071 0.00513 0.000001000.00000 80 D34 0.01358 -0.00083 0.000001000.00000 81 D35 -0.00834 0.00133 0.000001000.00000 82 D36 -0.01256 0.00808 0.000001000.00000 83 D37 0.00173 0.00212 0.000001000.00000 84 D38 0.00315 -0.00784 0.000001000.00000 85 D39 -0.00107 -0.00109 0.000001000.00000 86 D40 0.01322 -0.00704 0.000001000.00000 87 D41 -0.05430 -0.04512 0.000001000.00000 88 D42 -0.05226 -0.04531 0.000001000.00000 RFO step: Lambda0=7.069284137D-08 Lambda=-7.45624622D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09568999 RMS(Int)= 0.00521568 Iteration 2 RMS(Cart)= 0.00618607 RMS(Int)= 0.00191141 Iteration 3 RMS(Cart)= 0.00002193 RMS(Int)= 0.00191132 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00191132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61178 0.00568 0.00000 0.04875 0.04716 2.65893 R2 2.03407 0.00003 0.00000 -0.00060 -0.00060 2.03347 R3 2.03158 -0.00059 0.00000 -0.00498 -0.00498 2.02660 R4 2.61363 0.00184 0.00000 -0.00045 -0.00302 2.61060 R5 2.04487 -0.00430 0.00000 -0.00663 -0.00663 2.03824 R6 3.81369 0.00707 0.00000 0.04365 0.04437 3.85807 R7 2.03130 0.00035 0.00000 -0.00065 -0.00065 2.03065 R8 2.03373 -0.00084 0.00000 -0.00266 -0.00266 2.03108 R9 2.64440 -0.00164 0.00000 -0.01103 -0.00830 2.63610 R10 2.03287 -0.00049 0.00000 -0.00205 -0.00205 2.03082 R11 2.03405 0.00027 0.00000 -0.00230 -0.00230 2.03175 R12 2.64172 -0.00484 0.00000 -0.05540 -0.05458 2.58714 R13 2.04371 -0.00499 0.00000 -0.00490 -0.00490 2.03881 R14 2.03534 -0.00061 0.00000 0.00014 0.00014 2.03548 R15 2.03145 0.00050 0.00000 -0.00268 -0.00268 2.02877 R16 3.81275 0.00706 0.00000 0.03809 0.03779 3.85054 A1 2.03104 0.00067 0.00000 -0.02174 -0.02315 2.00789 A2 2.12174 -0.00137 0.00000 0.02011 0.02290 2.14464 A3 1.97841 0.00063 0.00000 0.01834 0.01767 1.99608 A4 2.11315 0.00639 0.00000 0.02663 0.02548 2.13864 A5 2.04181 -0.00316 0.00000 0.00848 0.00917 2.05097 A6 2.04348 -0.00331 0.00000 -0.02394 -0.02457 2.01892 A7 1.80380 -0.00168 0.00000 -0.03684 -0.04309 1.76071 A8 2.07095 -0.00062 0.00000 0.01498 0.01512 2.08607 A9 2.08381 0.00010 0.00000 -0.01121 -0.01037 2.07345 A10 1.73764 0.00332 0.00000 -0.00342 -0.00108 1.73656 A11 1.67392 -0.00135 0.00000 0.00547 0.00737 1.68130 A12 1.98308 0.00045 0.00000 0.01689 0.01626 1.99934 A13 1.88582 -0.00336 0.00000 -0.04673 -0.04458 1.84123 A14 1.63164 0.00007 0.00000 -0.06432 -0.06421 1.56743 A15 1.78771 0.00022 0.00000 0.00383 0.00388 1.79159 A16 2.05479 -0.00132 0.00000 0.03481 0.03076 2.08554 A17 2.04929 0.00354 0.00000 0.03058 0.02947 2.07875 A18 1.97662 -0.00033 0.00000 0.00334 0.00176 1.97838 A19 2.01297 0.01281 0.00000 0.11996 0.11480 2.12777 A20 2.08326 -0.00585 0.00000 -0.02008 -0.02153 2.06174 A21 2.08194 -0.00527 0.00000 -0.04185 -0.04419 2.03775 A22 2.01883 0.00052 0.00000 0.01609 0.00870 2.02753 A23 2.09650 0.00163 0.00000 0.06768 0.06627 2.16277 A24 1.97933 -0.00032 0.00000 0.00307 0.00084 1.98017 A25 1.80501 0.00025 0.00000 0.04269 0.03848 1.84349 A26 1.77159 0.00166 0.00000 0.00742 0.01108 1.78267 A27 1.65285 -0.00176 0.00000 -0.07953 -0.07968 1.57317 A28 1.88231 -0.00513 0.00000 -0.12672 -0.12559 1.75672 A29 1.65373 -0.00039 0.00000 -0.01580 -0.01550 1.63823 A30 1.74494 0.00269 0.00000 0.00614 0.00818 1.75312 D1 2.97397 -0.00017 0.00000 -0.04977 -0.05268 2.92129 D2 0.27553 0.00096 0.00000 -0.07111 -0.07246 0.20307 D3 -0.77018 -0.00005 0.00000 -0.01454 -0.01572 -0.78589 D4 2.81457 0.00107 0.00000 -0.03588 -0.03550 2.77907 D5 -1.16145 0.00319 0.00000 -0.02611 -0.02559 -1.18704 D6 -3.06241 0.00051 0.00000 -0.00422 -0.00216 -3.06458 D7 0.66732 0.00050 0.00000 -0.04767 -0.04755 0.61977 D8 1.53658 0.00210 0.00000 0.00312 0.00176 1.53834 D9 -0.36438 -0.00058 0.00000 0.02502 0.02518 -0.33920 D10 -2.91783 -0.00059 0.00000 -0.01843 -0.02020 -2.93804 D11 0.08801 0.00217 0.00000 0.14833 0.14855 0.23655 D12 2.19417 -0.00012 0.00000 0.14704 0.14831 2.34248 D13 -2.08651 -0.00040 0.00000 0.13374 0.13413 -1.95238 D14 2.22899 0.00220 0.00000 0.15030 0.14990 2.37889 D15 -1.94803 -0.00009 0.00000 0.14900 0.14966 -1.79837 D16 0.05447 -0.00038 0.00000 0.13570 0.13548 0.18996 D17 -2.04339 0.00299 0.00000 0.16835 0.16824 -1.87514 D18 0.06278 0.00070 0.00000 0.16706 0.16800 0.23078 D19 2.06528 0.00041 0.00000 0.15376 0.15382 2.21910 D20 0.99347 0.00121 0.00000 0.02088 0.02142 1.01489 D21 -1.66892 -0.00109 0.00000 -0.09194 -0.09317 -1.76209 D22 -0.82336 0.00384 0.00000 0.11240 0.11407 -0.70929 D23 2.79743 0.00154 0.00000 -0.00042 -0.00052 2.79691 D24 3.00216 0.00119 0.00000 0.01030 0.01085 3.01301 D25 0.33976 -0.00111 0.00000 -0.10252 -0.10374 0.23602 D26 0.71346 -0.00370 0.00000 -0.20667 -0.20781 0.50566 D27 -3.09069 -0.00101 0.00000 -0.07251 -0.07118 3.12131 D28 -2.90694 -0.00158 0.00000 -0.08764 -0.08888 -2.99582 D29 -0.42791 0.00111 0.00000 0.04652 0.04774 -0.38017 D30 1.04865 -0.00261 0.00000 -0.07549 -0.07899 0.96966 D31 -1.64979 -0.00149 0.00000 -0.09683 -0.09877 -1.74855 D32 0.14425 -0.00097 0.00000 0.12660 0.12406 0.26832 D33 -1.93112 0.00003 0.00000 0.15024 0.14784 -1.78327 D34 2.34852 -0.00002 0.00000 0.14969 0.14923 2.49775 D35 -1.96703 -0.00247 0.00000 0.13121 0.12965 -1.83738 D36 2.24078 -0.00147 0.00000 0.15486 0.15343 2.39421 D37 0.23723 -0.00152 0.00000 0.15430 0.15482 0.39205 D38 2.30899 -0.00297 0.00000 0.13172 0.12979 2.43877 D39 0.23361 -0.00197 0.00000 0.15537 0.15357 0.38718 D40 -1.76994 -0.00201 0.00000 0.15482 0.15496 -1.61498 D41 -1.11137 -0.00048 0.00000 -0.12155 -0.12340 -1.23478 D42 1.55141 0.00164 0.00000 -0.00251 -0.00448 1.54693 Item Value Threshold Converged? Maximum Force 0.012810 0.000450 NO RMS Force 0.002822 0.000300 NO Maximum Displacement 0.310183 0.001800 NO RMS Displacement 0.097308 0.001200 NO Predicted change in Energy=-5.678280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757082 2.270936 -1.436206 2 6 0 -0.570585 0.904232 -1.713910 3 6 0 -0.712111 -0.075734 -0.750531 4 6 0 0.883736 0.335283 0.454656 5 6 0 1.328357 1.599139 0.066194 6 6 0 0.510469 2.696471 0.101366 7 1 0 -0.414866 2.942615 -2.204095 8 1 0 0.056212 0.647367 -2.553253 9 1 0 2.194012 1.658955 -0.574953 10 1 0 -0.269564 2.683943 0.844063 11 1 0 0.823661 3.686091 -0.172743 12 1 0 -1.583169 2.640685 -0.860899 13 1 0 -0.489114 -1.097436 -0.997733 14 1 0 -1.466192 0.046494 0.005520 15 1 0 0.251560 0.239202 1.318383 16 1 0 1.522682 -0.515010 0.297458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407047 0.000000 3 C 2.445207 1.381471 0.000000 4 C 3.164553 2.672346 2.041601 0.000000 5 C 2.656609 2.694002 2.763286 1.394964 0.000000 6 C 2.037619 2.770564 3.147308 2.416475 1.369056 7 H 1.076066 2.102270 3.363278 3.943794 3.161956 8 H 2.131952 1.078588 2.088780 3.135236 3.063613 9 H 3.134523 3.083801 3.389030 2.128151 1.078891 10 H 2.368095 3.130689 3.217825 2.645363 2.082122 11 H 2.469362 3.472443 4.104115 3.409568 2.160364 12 H 1.072432 2.183626 2.854795 3.623697 3.228203 13 H 3.407344 2.127492 1.074574 2.459030 3.421499 14 H 2.744003 2.119968 1.074799 2.409831 3.197482 15 H 3.568342 3.211384 2.303964 1.074664 2.139369 16 H 3.995549 3.231349 2.507099 1.075156 2.135620 6 7 8 9 10 6 C 0.000000 7 H 2.496394 0.000000 8 H 3.384107 2.368964 0.000000 9 H 2.090015 3.332887 3.083370 0.000000 10 H 1.077129 3.062563 3.974359 3.022154 0.000000 11 H 1.073580 2.492609 3.935689 2.479700 1.798148 12 H 2.304861 1.805622 3.086252 3.913138 2.152748 13 H 4.074421 4.216970 2.400283 3.869832 4.211798 14 H 3.307378 3.791465 3.037447 4.041544 3.015163 15 H 2.754330 4.490036 3.897990 3.061624 2.544270 16 H 3.372927 4.686900 3.410016 2.436782 3.707320 11 12 13 14 15 11 H 0.000000 12 H 2.712796 0.000000 13 H 5.028530 3.897336 0.000000 14 H 4.303704 2.737552 1.808252 0.000000 15 H 3.798921 3.725939 2.774813 2.170580 0.000000 16 H 4.284736 4.576736 2.462532 3.055141 1.796350 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270790 1.561755 0.061865 2 6 0 -1.208506 0.615984 -0.391992 3 6 0 -1.477379 -0.552249 0.294594 4 6 0 0.285952 -1.553435 0.057056 5 6 0 1.193549 -0.603597 -0.411985 6 6 0 1.475436 0.536979 0.290824 7 1 0 0.001299 2.314691 -0.657145 8 1 0 -1.427106 0.598263 -1.448047 9 1 0 1.417371 -0.591589 -1.467336 10 1 0 1.380805 0.470682 1.361738 11 1 0 2.180682 1.279842 -0.030667 12 1 0 -0.217761 1.885315 1.082947 13 1 0 -2.149872 -1.274031 -0.131428 14 1 0 -1.461062 -0.536766 1.369158 15 1 0 0.278214 -1.807421 1.101246 16 1 0 0.007855 -2.371613 -0.582638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4977950 4.0298866 2.4864654 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3781212423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.595463900 A.U. after 15 cycles Convg = 0.3831D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003496886 -0.015527290 -0.015749241 2 6 -0.013867457 0.012163007 -0.001969793 3 6 -0.002534537 0.002271232 -0.006545080 4 6 0.004089534 0.007343812 0.004152793 5 6 0.021052106 -0.009849803 0.010502403 6 6 -0.011825665 0.000221309 0.008371482 7 1 -0.004113895 0.002843820 0.000575452 8 1 0.000436729 0.003927760 0.001352050 9 1 -0.001449972 -0.002816237 0.000269665 10 1 0.000394299 0.002509207 0.000458099 11 1 0.005168832 -0.002742265 -0.002347127 12 1 -0.003162772 -0.005302387 -0.000618305 13 1 -0.001566250 0.000041098 -0.000957941 14 1 0.001050032 0.000335112 0.001217428 15 1 0.001530593 0.002963154 0.001553360 16 1 0.001301536 0.001618472 -0.000265245 ------------------------------------------------------------------- Cartesian Forces: Max 0.021052106 RMS 0.006471235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018615224 RMS 0.004346073 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20648 -0.00283 0.01156 0.01912 0.01952 Eigenvalues --- 0.02242 0.02538 0.02716 0.02793 0.02929 Eigenvalues --- 0.02967 0.03530 0.04816 0.04991 0.05668 Eigenvalues --- 0.05743 0.06188 0.06498 0.06891 0.06926 Eigenvalues --- 0.07551 0.08198 0.09661 0.12152 0.14380 Eigenvalues --- 0.14597 0.19012 0.29763 0.35505 0.35990 Eigenvalues --- 0.38049 0.38196 0.38228 0.38511 0.38681 Eigenvalues --- 0.38756 0.38916 0.38926 0.40137 0.41026 Eigenvalues --- 0.46157 0.649581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R1 1 0.57336 -0.57230 -0.23025 0.22739 0.22626 R4 D29 D27 D24 D25 1 -0.22515 -0.10006 -0.09928 -0.09869 -0.09746 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06809 0.22626 0.00011 -0.20648 2 R2 0.00418 -0.00189 0.00305 -0.00283 3 R3 0.00348 -0.00347 0.00064 0.01156 4 R4 -0.06233 -0.22515 0.00055 0.01912 5 R5 0.00000 0.00024 0.00116 0.01952 6 R6 0.58106 0.57336 0.00041 0.02242 7 R7 -0.00417 0.00187 0.00004 0.02538 8 R8 -0.00347 0.00364 -0.00102 0.02716 9 R9 -0.06706 -0.23025 -0.00008 0.02793 10 R10 -0.00347 0.00357 -0.00235 0.02929 11 R11 -0.00417 0.00203 -0.00318 0.02967 12 R12 0.06081 0.22739 0.00423 0.03530 13 R13 0.00000 -0.00032 -0.00470 0.04816 14 R14 0.00348 -0.00351 0.00408 0.04991 15 R15 0.00419 -0.00195 -0.00013 0.05668 16 R16 -0.57994 -0.57230 0.00174 0.05743 17 A1 -0.04505 -0.03507 -0.00377 0.06188 18 A2 -0.02638 -0.03002 0.00205 0.06498 19 A3 -0.01860 0.00454 0.00248 0.06891 20 A4 -0.01062 -0.01110 0.00091 0.06926 21 A5 -0.00293 -0.00282 -0.00272 0.07551 22 A6 0.01378 0.01396 -0.00772 0.08198 23 A7 -0.10759 -0.08784 0.00967 0.09661 24 A8 0.04585 0.03545 0.00035 0.12152 25 A9 0.02022 0.02609 0.01429 0.14380 26 A10 -0.05191 -0.00717 -0.00016 0.14597 27 A11 -0.00438 -0.01364 -0.02051 0.19012 28 A12 0.02067 -0.00407 -0.00041 0.29763 29 A13 -0.10697 -0.09166 0.00242 0.35505 30 A14 -0.00984 -0.01929 0.00103 0.35990 31 A15 -0.04517 -0.00087 -0.00023 0.38049 32 A16 0.02569 0.03463 0.00015 0.38196 33 A17 0.04684 0.03249 0.00005 0.38228 34 A18 0.01923 -0.00388 0.00129 0.38511 35 A19 0.01114 0.01174 0.00441 0.38681 36 A20 0.00405 -0.00454 -0.00200 0.38756 37 A21 -0.01525 -0.00708 0.00088 0.38916 38 A22 -0.01650 -0.02839 -0.00005 0.38926 39 A23 -0.04676 -0.03376 -0.01597 0.40137 40 A24 -0.01854 0.00547 0.00969 0.41026 41 A25 0.10932 0.08698 -0.00915 0.46157 42 A26 0.05078 0.00962 0.01725 0.64958 43 A27 0.00431 0.01364 0.000001000.00000 44 A28 0.10513 0.09537 0.000001000.00000 45 A29 0.00957 0.01713 0.000001000.00000 46 A30 0.04473 -0.00121 0.000001000.00000 47 D1 0.16496 0.09589 0.000001000.00000 48 D2 0.16096 0.09236 0.000001000.00000 49 D3 -0.01393 -0.01884 0.000001000.00000 50 D4 -0.01793 -0.02237 0.000001000.00000 51 D5 0.04728 0.04096 0.000001000.00000 52 D6 0.16312 0.09366 0.000001000.00000 53 D7 -0.01706 -0.02036 0.000001000.00000 54 D8 0.04760 0.04081 0.000001000.00000 55 D9 0.16344 0.09351 0.000001000.00000 56 D10 -0.01674 -0.02051 0.000001000.00000 57 D11 -0.01304 -0.01310 0.000001000.00000 58 D12 -0.00638 0.00238 0.000001000.00000 59 D13 0.00668 -0.00640 0.000001000.00000 60 D14 -0.01622 -0.00597 0.000001000.00000 61 D15 -0.00956 0.00951 0.000001000.00000 62 D16 0.00350 0.00073 0.000001000.00000 63 D17 -0.00660 -0.01495 0.000001000.00000 64 D18 0.00007 0.00053 0.000001000.00000 65 D19 0.01312 -0.00825 0.000001000.00000 66 D20 -0.05596 -0.04808 0.000001000.00000 67 D21 -0.05256 -0.04685 0.000001000.00000 68 D22 0.01226 0.01883 0.000001000.00000 69 D23 0.01566 0.02006 0.000001000.00000 70 D24 -0.16628 -0.09869 0.000001000.00000 71 D25 -0.16288 -0.09746 0.000001000.00000 72 D26 0.01463 0.02151 0.000001000.00000 73 D27 -0.16688 -0.09928 0.000001000.00000 74 D28 0.01498 0.02073 0.000001000.00000 75 D29 -0.16652 -0.10006 0.000001000.00000 76 D30 0.05840 0.04789 0.000001000.00000 77 D31 0.05440 0.04436 0.000001000.00000 78 D32 0.00897 0.00212 0.000001000.00000 79 D33 0.00532 0.01057 0.000001000.00000 80 D34 0.01504 0.00112 0.000001000.00000 81 D35 -0.00907 0.00083 0.000001000.00000 82 D36 -0.01273 0.00928 0.000001000.00000 83 D37 -0.00300 -0.00016 0.000001000.00000 84 D38 0.00379 -0.00808 0.000001000.00000 85 D39 0.00014 0.00038 0.000001000.00000 86 D40 0.00987 -0.00907 0.000001000.00000 87 D41 -0.04762 -0.04096 0.000001000.00000 88 D42 -0.04727 -0.04174 0.000001000.00000 RFO step: Lambda0=5.868783949D-08 Lambda=-9.87090069D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.09348372 RMS(Int)= 0.00335116 Iteration 2 RMS(Cart)= 0.00445436 RMS(Int)= 0.00068213 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00068209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65893 -0.01862 0.00000 -0.04184 -0.04190 2.61704 R2 2.03347 0.00006 0.00000 0.00090 0.00090 2.03437 R3 2.02660 0.00028 0.00000 0.00093 0.00093 2.02753 R4 2.61060 0.00000 0.00000 0.01710 0.01700 2.62761 R5 2.03824 -0.00173 0.00000 -0.01165 -0.01165 2.02659 R6 3.85807 0.01458 0.00000 0.14918 0.14920 4.00727 R7 2.03065 -0.00014 0.00000 -0.00192 -0.00192 2.02873 R8 2.03108 0.00016 0.00000 0.00201 0.00201 2.03309 R9 2.63610 -0.01109 0.00000 -0.03352 -0.03342 2.60268 R10 2.03082 0.00008 0.00000 -0.00442 -0.00442 2.02640 R11 2.03175 -0.00047 0.00000 0.00005 0.00005 2.03180 R12 2.58714 0.00868 0.00000 0.03012 0.03014 2.61728 R13 2.03881 -0.00148 0.00000 -0.00899 -0.00899 2.02982 R14 2.03548 0.00000 0.00000 -0.00201 -0.00201 2.03347 R15 2.02877 -0.00042 0.00000 -0.00202 -0.00202 2.02675 R16 3.85054 0.01530 0.00000 0.15866 0.15866 4.00920 A1 2.00789 0.00152 0.00000 0.01510 0.01565 2.02354 A2 2.14464 -0.00308 0.00000 -0.04116 -0.03967 2.10498 A3 1.99608 0.00000 0.00000 -0.00071 -0.00348 1.99260 A4 2.13864 -0.00554 0.00000 -0.02323 -0.02406 2.11458 A5 2.05097 0.00008 0.00000 -0.00122 -0.00120 2.04977 A6 2.01892 0.00460 0.00000 0.03451 0.03493 2.05385 A7 1.76071 0.00825 0.00000 0.03057 0.02996 1.79067 A8 2.08607 0.00045 0.00000 0.02375 0.02369 2.10977 A9 2.07345 -0.00264 0.00000 -0.05502 -0.05547 2.01798 A10 1.73656 -0.00282 0.00000 -0.01602 -0.01558 1.72098 A11 1.68130 -0.00303 0.00000 0.02735 0.02799 1.70929 A12 1.99934 0.00073 0.00000 0.00874 0.00854 2.00788 A13 1.84123 -0.00099 0.00000 -0.04143 -0.04242 1.79882 A14 1.56743 0.00023 0.00000 -0.00548 -0.00520 1.56223 A15 1.79159 0.00330 0.00000 -0.00331 -0.00261 1.78898 A16 2.08554 0.00030 0.00000 0.01823 0.01774 2.10328 A17 2.07875 -0.00264 0.00000 0.00452 0.00395 2.08271 A18 1.97838 0.00119 0.00000 0.00679 0.00640 1.98478 A19 2.12777 -0.01088 0.00000 -0.06071 -0.06156 2.06621 A20 2.06174 0.00286 0.00000 0.01849 0.01893 2.08067 A21 2.03775 0.00664 0.00000 0.05087 0.05112 2.08887 A22 2.02753 -0.00003 0.00000 -0.01523 -0.01510 2.01243 A23 2.16277 -0.00359 0.00000 0.00641 0.00729 2.17006 A24 1.98017 0.00176 0.00000 0.01670 0.01597 1.99614 A25 1.84349 -0.00082 0.00000 -0.06265 -0.06424 1.77925 A26 1.78267 0.00282 0.00000 0.03038 0.03078 1.81345 A27 1.57317 0.00082 0.00000 0.08405 0.08402 1.65719 A28 1.75672 0.00757 0.00000 0.04328 0.04156 1.79828 A29 1.63823 -0.00133 0.00000 -0.01425 -0.01345 1.62478 A30 1.75312 -0.00263 0.00000 -0.04724 -0.04660 1.70652 D1 2.92129 -0.00011 0.00000 -0.03972 -0.04034 2.88095 D2 0.20307 0.00105 0.00000 -0.07533 -0.07546 0.12760 D3 -0.78589 -0.00296 0.00000 -0.08977 -0.08984 -0.87574 D4 2.77907 -0.00180 0.00000 -0.12538 -0.12497 2.65411 D5 -1.18704 0.00008 0.00000 -0.08479 -0.08327 -1.27030 D6 -3.06458 -0.00208 0.00000 -0.09447 -0.09412 3.12448 D7 0.61977 0.00066 0.00000 -0.05176 -0.05204 0.56772 D8 1.53834 -0.00201 0.00000 -0.05747 -0.05618 1.48217 D9 -0.33920 -0.00417 0.00000 -0.06715 -0.06703 -0.40623 D10 -2.93804 -0.00143 0.00000 -0.02444 -0.02495 -2.96299 D11 0.23655 -0.00350 0.00000 0.07919 0.07934 0.31590 D12 2.34248 -0.00327 0.00000 0.08993 0.09012 2.43260 D13 -1.95238 -0.00167 0.00000 0.09527 0.09521 -1.85718 D14 2.37889 -0.00131 0.00000 0.10903 0.10911 2.48800 D15 -1.79837 -0.00108 0.00000 0.11978 0.11989 -1.67848 D16 0.18996 0.00052 0.00000 0.12511 0.12497 0.31493 D17 -1.87514 -0.00187 0.00000 0.12137 0.12127 -1.75387 D18 0.23078 -0.00164 0.00000 0.13212 0.13205 0.36283 D19 2.21910 -0.00004 0.00000 0.13745 0.13713 2.35624 D20 1.01489 -0.00424 0.00000 -0.04688 -0.04801 0.96688 D21 -1.76209 -0.00138 0.00000 -0.08515 -0.08583 -1.84792 D22 -0.70929 -0.00401 0.00000 -0.02149 -0.02149 -0.73078 D23 2.79691 -0.00115 0.00000 -0.05976 -0.05931 2.73760 D24 3.01301 -0.00224 0.00000 -0.07915 -0.07983 2.93318 D25 0.23602 0.00062 0.00000 -0.11742 -0.11765 0.11837 D26 0.50566 0.00360 0.00000 -0.08281 -0.08309 0.42257 D27 3.12131 0.00016 0.00000 -0.06142 -0.06110 3.06021 D28 -2.99582 0.00009 0.00000 -0.05101 -0.05157 -3.04739 D29 -0.38017 -0.00335 0.00000 -0.02962 -0.02958 -0.40975 D30 0.96966 -0.00375 0.00000 -0.04521 -0.04500 0.92467 D31 -1.74855 -0.00260 0.00000 -0.08082 -0.08012 -1.82868 D32 0.26832 0.00106 0.00000 0.11104 0.11119 0.37950 D33 -1.78327 0.00010 0.00000 0.12274 0.12312 -1.66016 D34 2.49775 -0.00098 0.00000 0.11641 0.11613 2.61388 D35 -1.83738 -0.00158 0.00000 0.10644 0.10746 -1.72993 D36 2.39421 -0.00254 0.00000 0.11815 0.11939 2.51360 D37 0.39205 -0.00362 0.00000 0.11182 0.11240 0.50445 D38 2.43877 -0.00208 0.00000 0.08400 0.08276 2.52153 D39 0.38718 -0.00303 0.00000 0.09571 0.09469 0.48187 D40 -1.61498 -0.00411 0.00000 0.08938 0.08770 -1.52728 D41 -1.23478 0.00112 0.00000 -0.08524 -0.08500 -1.31977 D42 1.54693 -0.00239 0.00000 -0.05344 -0.05347 1.49346 Item Value Threshold Converged? Maximum Force 0.018615 0.000450 NO RMS Force 0.004346 0.000300 NO Maximum Displacement 0.352885 0.001800 NO RMS Displacement 0.094412 0.001200 NO Predicted change in Energy=-6.301726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776787 2.276863 -1.515442 2 6 0 -0.581090 0.924703 -1.741819 3 6 0 -0.736883 -0.005673 -0.720284 4 6 0 0.978271 0.333457 0.479711 5 6 0 1.395116 1.584013 0.080659 6 6 0 0.491719 2.631687 0.147716 7 1 0 -0.399945 2.940787 -2.274477 8 1 0 0.027409 0.646900 -2.580059 9 1 0 2.267282 1.672611 -0.540022 10 1 0 -0.306911 2.505611 0.857794 11 1 0 0.733454 3.653754 -0.069586 12 1 0 -1.667072 2.626054 -1.029004 13 1 0 -0.599320 -1.054342 -0.904390 14 1 0 -1.483375 0.233233 0.016706 15 1 0 0.375368 0.215316 1.358590 16 1 0 1.590769 -0.521741 0.257224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384876 0.000000 3 C 2.417404 1.390469 0.000000 4 C 3.292065 2.777836 2.120554 0.000000 5 C 2.782938 2.767943 2.777415 1.377278 0.000000 6 C 2.121580 2.763160 3.036207 2.372512 1.385006 7 H 1.076540 2.093115 3.348233 4.035245 3.257260 8 H 2.106400 1.072423 2.113943 3.219406 3.135000 9 H 3.253140 3.180708 3.445887 2.120080 1.074135 10 H 2.430095 3.054903 2.996958 2.552037 2.085708 11 H 2.503429 3.460074 3.997087 3.374321 2.178118 12 H 1.072922 2.140574 2.808299 3.811831 3.419678 13 H 3.391432 2.149009 1.073558 2.516051 3.450945 14 H 2.650126 2.093958 1.075862 2.506814 3.180316 15 H 3.719880 3.321232 2.368050 1.072324 2.132212 16 H 4.071837 3.287148 2.576783 1.075183 2.122182 6 7 8 9 10 6 C 0.000000 7 H 2.599543 0.000000 8 H 3.405248 2.353280 0.000000 9 H 2.132002 3.425011 3.198572 0.000000 10 H 1.076065 3.163725 3.922424 3.045365 0.000000 11 H 1.072510 2.579624 3.980219 2.549287 1.805720 12 H 2.458674 1.804403 3.032175 4.077658 2.329067 13 H 3.985486 4.228232 2.468782 3.973216 3.982972 14 H 3.109781 3.708664 3.032618 4.055759 2.693548 15 H 2.705292 4.607437 3.977474 3.050865 2.441670 16 H 3.341259 4.728800 3.443833 2.430731 3.623084 11 12 13 14 15 11 H 0.000000 12 H 2.781938 0.000000 13 H 4.963805 3.834180 0.000000 14 H 4.076977 2.617794 1.813235 0.000000 15 H 3.740424 3.960281 2.771845 2.292575 0.000000 16 H 4.275109 4.709195 2.535646 3.174617 1.798183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415305 -0.850676 0.016197 2 6 0 1.301040 0.461101 -0.412832 3 6 0 0.599413 1.402925 0.331541 4 6 0 -1.417843 0.825900 0.024175 5 6 0 -1.305486 -0.470189 -0.427956 6 6 0 -0.611417 -1.381329 0.350719 7 1 0 1.750043 -1.559881 -0.721310 8 1 0 1.433897 0.652072 -1.459718 9 1 0 -1.474482 -0.679141 -1.467930 10 1 0 -0.560801 -1.145654 1.399438 11 1 0 -0.526417 -2.426902 0.127492 12 1 0 1.735316 -1.072519 1.015967 13 1 0 0.526803 2.422273 0.002626 14 1 0 0.630995 1.269884 1.398679 15 1 0 -1.622908 1.026154 1.057483 16 1 0 -1.778513 1.587314 -0.643795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6144830 3.7697439 2.4447828 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8570337388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.594505162 A.U. after 14 cycles Convg = 0.8162D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004362618 -0.000490211 -0.005974082 2 6 -0.004181767 -0.012136321 0.008305963 3 6 -0.006339766 0.003825290 -0.016361703 4 6 -0.002433702 -0.009837691 -0.003492804 5 6 -0.000889226 0.012727658 0.007950177 6 6 -0.001218175 0.000342765 -0.002179654 7 1 -0.003223660 0.002937948 0.001105780 8 1 0.004334002 -0.001008869 -0.000248283 9 1 -0.001111753 0.000455364 -0.002074648 10 1 -0.000825991 0.003758013 0.000082944 11 1 0.005165497 -0.001193066 -0.001350345 12 1 0.002864353 0.000083016 0.008017547 13 1 0.000382858 0.000035461 -0.001122882 14 1 0.004033444 -0.002359492 0.005725754 15 1 -0.002246888 0.002287791 0.000102284 16 1 0.001328157 0.000572345 0.001513951 ------------------------------------------------------------------- Cartesian Forces: Max 0.016361703 RMS 0.004983932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009789197 RMS 0.002970657 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20637 -0.00331 0.01185 0.01910 0.01976 Eigenvalues --- 0.02245 0.02544 0.02741 0.02828 0.02935 Eigenvalues --- 0.02994 0.04226 0.04896 0.05397 0.05678 Eigenvalues --- 0.05720 0.06327 0.06501 0.06864 0.06950 Eigenvalues --- 0.07602 0.08422 0.10138 0.12207 0.14582 Eigenvalues --- 0.15893 0.19518 0.29676 0.35600 0.35999 Eigenvalues --- 0.38050 0.38196 0.38225 0.38512 0.38724 Eigenvalues --- 0.38750 0.38917 0.38926 0.40750 0.41424 Eigenvalues --- 0.46346 0.650741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R4 1 0.57484 -0.56600 0.23106 -0.22856 -0.22731 R1 D27 D29 D25 D24 1 0.22216 -0.10401 -0.10219 -0.10196 -0.10086 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06558 0.22216 0.00250 -0.20637 2 R2 0.00418 -0.00182 -0.00176 -0.00331 3 R3 0.00348 -0.00354 0.00258 0.01185 4 R4 -0.06564 -0.22731 0.00149 0.01910 5 R5 0.00000 -0.00022 -0.00106 0.01976 6 R6 0.57791 0.57484 0.00024 0.02245 7 R7 -0.00418 0.00183 -0.00021 0.02544 8 R8 -0.00347 0.00365 -0.00006 0.02741 9 R9 -0.06482 -0.22856 0.00171 0.02828 10 R10 -0.00347 0.00345 -0.00005 0.02935 11 R11 -0.00418 0.00200 -0.00062 0.02994 12 R12 0.06442 0.23106 -0.00780 0.04226 13 R13 0.00000 -0.00059 0.00102 0.04896 14 R14 0.00348 -0.00355 -0.00730 0.05397 15 R15 0.00419 -0.00203 -0.00049 0.05678 16 R16 -0.57718 -0.56600 0.00089 0.05720 17 A1 -0.04308 -0.03357 0.00384 0.06327 18 A2 -0.03171 -0.03460 0.00147 0.06501 19 A3 -0.02401 0.00137 0.00263 0.06864 20 A4 -0.02187 -0.02180 0.00205 0.06950 21 A5 0.00065 0.00074 0.00114 0.07602 22 A6 0.02088 0.02057 0.00267 0.08422 23 A7 -0.11018 -0.09113 0.00526 0.10138 24 A8 0.05055 0.03920 -0.00074 0.12207 25 A9 0.02228 0.02629 0.00089 0.14582 26 A10 -0.04660 -0.00267 0.01389 0.15893 27 A11 -0.00998 -0.01708 0.00426 0.19518 28 A12 0.02300 -0.00247 -0.00006 0.29676 29 A13 -0.10153 -0.08560 0.00522 0.35600 30 A14 -0.01263 -0.02236 0.00401 0.35999 31 A15 -0.04501 -0.00152 0.00060 0.38050 32 A16 0.02367 0.03341 0.00006 0.38196 33 A17 0.03978 0.02749 -0.00058 0.38225 34 A18 0.01755 -0.00502 0.00031 0.38512 35 A19 0.02278 0.02015 -0.00204 0.38724 36 A20 -0.00028 -0.00782 -0.00048 0.38750 37 A21 -0.02223 -0.01137 0.00114 0.38917 38 A22 -0.01446 -0.02805 -0.00002 0.38926 39 A23 -0.04787 -0.03364 0.00542 0.40750 40 A24 -0.01709 0.00667 -0.01464 0.41424 41 A25 0.10535 0.07974 0.00529 0.46346 42 A26 0.04981 0.01009 0.00627 0.65074 43 A27 0.01061 0.02171 0.000001000.00000 44 A28 0.10814 0.10082 0.000001000.00000 45 A29 0.01224 0.02010 0.000001000.00000 46 A30 0.04042 -0.00762 0.000001000.00000 47 D1 0.16608 0.09446 0.000001000.00000 48 D2 0.16224 0.09112 0.000001000.00000 49 D3 -0.01007 -0.01842 0.000001000.00000 50 D4 -0.01391 -0.02177 0.000001000.00000 51 D5 0.05138 0.04324 0.000001000.00000 52 D6 0.16492 0.09370 0.000001000.00000 53 D7 -0.01369 -0.01804 0.000001000.00000 54 D8 0.05089 0.04232 0.000001000.00000 55 D9 0.16442 0.09278 0.000001000.00000 56 D10 -0.01419 -0.01896 0.000001000.00000 57 D11 -0.01673 -0.01485 0.000001000.00000 58 D12 -0.00889 0.00256 0.000001000.00000 59 D13 0.00207 -0.00809 0.000001000.00000 60 D14 -0.01679 -0.00427 0.000001000.00000 61 D15 -0.00895 0.01314 0.000001000.00000 62 D16 0.00201 0.00249 0.000001000.00000 63 D17 -0.00619 -0.01157 0.000001000.00000 64 D18 0.00164 0.00584 0.000001000.00000 65 D19 0.01260 -0.00481 0.000001000.00000 66 D20 -0.05987 -0.05191 0.000001000.00000 67 D21 -0.05657 -0.05301 0.000001000.00000 68 D22 0.01130 0.01800 0.000001000.00000 69 D23 0.01460 0.01690 0.000001000.00000 70 D24 -0.16826 -0.10086 0.000001000.00000 71 D25 -0.16496 -0.10196 0.000001000.00000 72 D26 0.01355 0.01744 0.000001000.00000 73 D27 -0.16863 -0.10401 0.000001000.00000 74 D28 0.01450 0.01927 0.000001000.00000 75 D29 -0.16768 -0.10219 0.000001000.00000 76 D30 0.06076 0.04804 0.000001000.00000 77 D31 0.05691 0.04470 0.000001000.00000 78 D32 0.01219 0.00728 0.000001000.00000 79 D33 0.00451 0.01281 0.000001000.00000 80 D34 0.01473 0.00343 0.000001000.00000 81 D35 -0.00363 0.00726 0.000001000.00000 82 D36 -0.01131 0.01279 0.000001000.00000 83 D37 -0.00109 0.00341 0.000001000.00000 84 D38 0.00733 -0.00332 0.000001000.00000 85 D39 -0.00035 0.00221 0.000001000.00000 86 D40 0.00987 -0.00718 0.000001000.00000 87 D41 -0.05218 -0.04921 0.000001000.00000 88 D42 -0.05124 -0.04739 0.000001000.00000 RFO step: Lambda0=3.037204927D-05 Lambda=-6.55023004D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09815038 RMS(Int)= 0.00423050 Iteration 2 RMS(Cart)= 0.00529228 RMS(Int)= 0.00108899 Iteration 3 RMS(Cart)= 0.00000814 RMS(Int)= 0.00108897 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61704 0.00732 0.00000 0.00541 0.00498 2.62201 R2 2.03437 -0.00010 0.00000 -0.00071 -0.00071 2.03366 R3 2.02753 0.00129 0.00000 0.00226 0.00226 2.02979 R4 2.62761 -0.00979 0.00000 -0.00337 -0.00279 2.62481 R5 2.02659 0.00291 0.00000 0.00927 0.00927 2.03586 R6 4.00727 0.00187 0.00000 -0.11018 -0.11019 3.89708 R7 2.02873 0.00021 0.00000 0.00183 0.00183 2.03056 R8 2.03309 0.00060 0.00000 -0.00059 -0.00059 2.03250 R9 2.60268 0.00933 0.00000 0.01808 0.01768 2.62036 R10 2.02640 0.00110 0.00000 0.00408 0.00408 2.03048 R11 2.03180 -0.00001 0.00000 0.00033 0.00033 2.03213 R12 2.61728 -0.00490 0.00000 0.00592 0.00648 2.62376 R13 2.02982 0.00033 0.00000 0.00680 0.00680 2.03662 R14 2.03347 0.00023 0.00000 0.00043 0.00043 2.03390 R15 2.02675 0.00030 0.00000 0.00256 0.00256 2.02931 R16 4.00920 -0.00204 0.00000 -0.11172 -0.11191 3.89729 A1 2.02354 0.00042 0.00000 0.01049 0.01178 2.03532 A2 2.10498 0.00094 0.00000 -0.00594 -0.00572 2.09926 A3 1.99260 0.00036 0.00000 -0.00532 -0.00601 1.98659 A4 2.11458 0.00399 0.00000 -0.00780 -0.00969 2.10489 A5 2.04977 -0.00215 0.00000 -0.00064 -0.00081 2.04896 A6 2.05385 -0.00206 0.00000 -0.00804 -0.00746 2.04639 A7 1.79067 -0.00229 0.00000 0.01622 0.01403 1.80470 A8 2.10977 -0.00142 0.00000 -0.02444 -0.02449 2.08528 A9 2.01798 0.00465 0.00000 0.03249 0.03320 2.05118 A10 1.72098 0.00396 0.00000 0.00396 0.00585 1.72684 A11 1.70929 -0.00633 0.00000 -0.01597 -0.01649 1.69279 A12 2.00788 -0.00075 0.00000 -0.01104 -0.01120 1.99668 A13 1.79882 0.00187 0.00000 0.04029 0.03678 1.83560 A14 1.56223 -0.00090 0.00000 0.04122 0.04321 1.60543 A15 1.78898 0.00014 0.00000 -0.00968 -0.00824 1.78074 A16 2.10328 -0.00117 0.00000 -0.02713 -0.02902 2.07426 A17 2.08271 -0.00045 0.00000 -0.00522 -0.00478 2.07793 A18 1.98478 0.00101 0.00000 -0.00430 -0.00528 1.97950 A19 2.06621 0.00508 0.00000 -0.00402 -0.00688 2.05933 A20 2.08067 -0.00278 0.00000 -0.00476 -0.00528 2.07539 A21 2.08887 -0.00280 0.00000 -0.01405 -0.01386 2.07501 A22 2.01243 0.00249 0.00000 0.01572 0.01522 2.02766 A23 2.17006 -0.00274 0.00000 -0.03864 -0.03909 2.13097 A24 1.99614 0.00017 0.00000 -0.00723 -0.00808 1.98806 A25 1.77925 0.00463 0.00000 0.03630 0.03209 1.81134 A26 1.81345 -0.00135 0.00000 -0.02901 -0.02792 1.78553 A27 1.65719 -0.00642 0.00000 -0.00902 -0.00739 1.64980 A28 1.79828 -0.00368 0.00000 0.02788 0.02549 1.82377 A29 1.62478 -0.00161 0.00000 0.01968 0.01914 1.64392 A30 1.70652 0.00556 0.00000 0.01713 0.01953 1.72605 D1 2.88095 0.00078 0.00000 0.05926 0.05854 2.93948 D2 0.12760 0.00193 0.00000 0.10809 0.10812 0.23572 D3 -0.87574 0.00380 0.00000 0.05639 0.05682 -0.81892 D4 2.65411 0.00495 0.00000 0.10522 0.10640 2.76050 D5 -1.27030 0.00513 0.00000 0.07046 0.07218 -1.19812 D6 3.12448 0.00243 0.00000 0.06469 0.06595 -3.09275 D7 0.56772 -0.00185 0.00000 0.07268 0.07339 0.64111 D8 1.48217 0.00396 0.00000 0.02310 0.02409 1.50626 D9 -0.40623 0.00126 0.00000 0.01733 0.01787 -0.38836 D10 -2.96299 -0.00302 0.00000 0.02532 0.02530 -2.93769 D11 0.31590 0.00128 0.00000 -0.12918 -0.12921 0.18669 D12 2.43260 0.00008 0.00000 -0.14100 -0.14042 2.29218 D13 -1.85718 0.00091 0.00000 -0.13644 -0.13622 -1.99340 D14 2.48800 0.00046 0.00000 -0.14859 -0.14867 2.33933 D15 -1.67848 -0.00075 0.00000 -0.16042 -0.15988 -1.83836 D16 0.31493 0.00009 0.00000 -0.15585 -0.15569 0.15924 D17 -1.75387 -0.00093 0.00000 -0.16297 -0.16289 -1.91677 D18 0.36283 -0.00213 0.00000 -0.17479 -0.17410 0.18873 D19 2.35624 -0.00130 0.00000 -0.17023 -0.16991 2.18633 D20 0.96688 -0.00049 0.00000 0.04171 0.04100 1.00788 D21 -1.84792 0.00169 0.00000 0.12051 0.12058 -1.72734 D22 -0.73078 -0.00021 0.00000 -0.02454 -0.02362 -0.75440 D23 2.73760 0.00197 0.00000 0.05426 0.05596 2.79356 D24 2.93318 0.00080 0.00000 0.05555 0.05449 2.98767 D25 0.11837 0.00298 0.00000 0.13435 0.13408 0.25245 D26 0.42257 0.00236 0.00000 0.14236 0.14272 0.56529 D27 3.06021 0.00237 0.00000 0.07412 0.07564 3.13584 D28 -3.04739 0.00018 0.00000 0.06497 0.06480 -2.98258 D29 -0.40975 0.00019 0.00000 -0.00327 -0.00229 -0.41203 D30 0.92467 -0.00062 0.00000 0.06716 0.06681 0.99148 D31 -1.82868 0.00053 0.00000 0.11600 0.11639 -1.71229 D32 0.37950 0.00045 0.00000 -0.14456 -0.14445 0.23505 D33 -1.66016 -0.00102 0.00000 -0.17154 -0.17145 -1.83161 D34 2.61388 -0.00160 0.00000 -0.16978 -0.16958 2.44429 D35 -1.72993 -0.00140 0.00000 -0.15975 -0.15926 -1.88918 D36 2.51360 -0.00287 0.00000 -0.18673 -0.18626 2.32734 D37 0.50445 -0.00345 0.00000 -0.18496 -0.18439 0.32006 D38 2.52153 0.00057 0.00000 -0.14490 -0.14501 2.37652 D39 0.48187 -0.00090 0.00000 -0.17187 -0.17201 0.30986 D40 -1.52728 -0.00148 0.00000 -0.17011 -0.17014 -1.69742 D41 -1.31977 0.00534 0.00000 0.10024 0.10151 -1.21826 D42 1.49346 0.00316 0.00000 0.02285 0.02359 1.51705 Item Value Threshold Converged? Maximum Force 0.009789 0.000450 NO RMS Force 0.002971 0.000300 NO Maximum Displacement 0.287061 0.001800 NO RMS Displacement 0.097269 0.001200 NO Predicted change in Energy=-5.325160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799566 2.268285 -1.445075 2 6 0 -0.573690 0.932666 -1.745550 3 6 0 -0.695198 -0.043132 -0.764555 4 6 0 0.893041 0.342913 0.492948 5 6 0 1.388958 1.571734 0.084504 6 6 0 0.523623 2.657520 0.088217 7 1 0 -0.504822 2.986618 -2.190230 8 1 0 0.070449 0.714584 -2.581114 9 1 0 2.253393 1.597049 -0.558630 10 1 0 -0.236467 2.656275 0.850232 11 1 0 0.839198 3.639667 -0.210083 12 1 0 -1.668014 2.557605 -0.883098 13 1 0 -0.472257 -1.066192 -1.005913 14 1 0 -1.474221 0.081327 -0.033496 15 1 0 0.263103 0.301162 1.362404 16 1 0 1.500476 -0.534848 0.362754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387510 0.000000 3 C 2.411773 1.388991 0.000000 4 C 3.213706 2.740434 2.062244 0.000000 5 C 2.759426 2.758531 2.769910 1.386636 0.000000 6 C 2.062357 2.746256 3.083224 2.378588 1.388435 7 H 1.076165 2.102665 3.353830 4.017791 3.280658 8 H 2.112226 1.077331 2.111927 3.203850 3.094946 9 H 3.249138 3.137288 3.380353 2.128199 1.077734 10 H 2.395005 3.134108 3.178800 2.599054 2.098708 11 H 2.468084 3.417859 4.028004 3.371311 2.159946 12 H 1.074117 2.140513 2.779255 3.654773 3.354590 13 H 3.379162 2.133726 1.074527 2.469049 3.407607 14 H 2.688959 2.113495 1.075552 2.439159 3.230020 15 H 3.588980 3.280000 2.358143 1.074485 2.124836 16 H 4.051665 3.301621 2.516664 1.075357 2.127803 6 7 8 9 10 6 C 0.000000 7 H 2.521374 0.000000 8 H 3.332521 2.376103 0.000000 9 H 2.129581 3.492960 3.103937 0.000000 10 H 1.076292 3.070106 3.954554 3.050615 0.000000 11 H 1.073864 2.480695 3.843029 2.508729 1.802327 12 H 2.399314 1.801572 3.049957 4.050355 2.250221 13 H 4.006861 4.222433 2.438637 3.836936 4.166250 14 H 3.262356 3.745925 3.045879 4.058113 2.990547 15 H 2.691440 4.519137 3.969807 3.054660 2.461392 16 H 3.349750 4.789537 3.503201 2.441478 3.665770 11 12 13 14 15 11 H 0.000000 12 H 2.812458 0.000000 13 H 4.949583 3.817961 0.000000 14 H 4.247926 2.625135 1.807298 0.000000 15 H 3.734999 3.723309 2.831844 2.239455 0.000000 16 H 4.265209 4.599428 2.459116 3.063577 1.797026 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295356 -0.962184 0.082514 2 6 0 1.331856 0.332037 -0.416331 3 6 0 0.719565 1.372256 0.270939 4 6 0 -1.290193 0.946421 0.090985 5 6 0 -1.343894 -0.338587 -0.427312 6 6 0 -0.719315 -1.354597 0.283585 7 1 0 1.616081 -1.744646 -0.583083 8 1 0 1.457728 0.450069 -1.479752 9 1 0 -1.507485 -0.467487 -1.484730 10 1 0 -0.713238 -1.250172 1.354782 11 1 0 -0.724484 -2.373911 -0.054284 12 1 0 1.522010 -1.151111 1.115306 13 1 0 0.719844 2.359201 -0.153972 14 1 0 0.762144 1.351083 1.345440 15 1 0 -1.452633 1.088024 1.143639 16 1 0 -1.640221 1.766873 -0.509624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5794778 3.8947262 2.4662123 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6874624996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.598870697 A.U. after 15 cycles Convg = 0.4393D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000724936 -0.000311188 -0.009783975 2 6 -0.002519867 -0.004725609 0.006162743 3 6 -0.003713720 -0.001226683 -0.012039185 4 6 0.005240509 -0.003714476 0.002356385 5 6 -0.005354443 0.005526007 0.002617025 6 6 0.004826331 0.001732502 0.003065377 7 1 -0.002553261 0.001698866 0.000661307 8 1 0.000431046 0.000243280 0.001310424 9 1 -0.001946938 0.000036402 0.000661169 10 1 -0.000792834 0.001479818 -0.000890526 11 1 0.003287144 -0.001032147 -0.000499194 12 1 0.001890245 -0.001387214 0.004500162 13 1 -0.001101662 -0.000209784 -0.000728285 14 1 0.002519829 0.000136234 0.002901779 15 1 -0.001736439 0.001285693 -0.000864666 16 1 0.000799123 0.000468299 0.000569460 ------------------------------------------------------------------- Cartesian Forces: Max 0.012039185 RMS 0.003392688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005529762 RMS 0.001895658 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20652 0.00441 0.01193 0.01838 0.01967 Eigenvalues --- 0.02230 0.02523 0.02683 0.02776 0.02884 Eigenvalues --- 0.02949 0.04178 0.04919 0.05575 0.05650 Eigenvalues --- 0.05714 0.06381 0.06485 0.06860 0.06901 Eigenvalues --- 0.07510 0.08348 0.10064 0.11892 0.14547 Eigenvalues --- 0.16382 0.20023 0.29662 0.35559 0.36024 Eigenvalues --- 0.38050 0.38195 0.38231 0.38511 0.38735 Eigenvalues --- 0.38758 0.38917 0.38925 0.41087 0.42130 Eigenvalues --- 0.46660 0.648631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R4 1 0.57628 -0.56757 0.23029 -0.22985 -0.22542 R1 D27 D29 D25 D24 1 0.22245 -0.10104 -0.10045 -0.10031 -0.10014 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06555 0.22245 0.00062 -0.20652 2 R2 0.00418 -0.00181 -0.00098 0.00441 3 R3 0.00347 -0.00355 -0.00161 0.01193 4 R4 -0.06456 -0.22542 -0.00134 0.01838 5 R5 0.00000 -0.00038 -0.00026 0.01967 6 R6 0.57896 0.57628 0.00028 0.02230 7 R7 -0.00418 0.00182 0.00016 0.02523 8 R8 -0.00347 0.00364 -0.00111 0.02683 9 R9 -0.06486 -0.22985 0.00069 0.02776 10 R10 -0.00347 0.00339 -0.00059 0.02884 11 R11 -0.00417 0.00204 -0.00031 0.02949 12 R12 0.06370 0.23029 -0.00209 0.04178 13 R13 0.00000 -0.00073 0.00001 0.04919 14 R14 0.00347 -0.00357 -0.00224 0.05575 15 R15 0.00418 -0.00202 -0.00031 0.05650 16 R16 -0.57848 -0.56757 0.00004 0.05714 17 A1 -0.04543 -0.03506 0.00039 0.06381 18 A2 -0.03041 -0.03406 0.00214 0.06485 19 A3 -0.02303 0.00189 -0.00005 0.06860 20 A4 -0.01271 -0.01292 0.00030 0.06901 21 A5 -0.00327 -0.00294 -0.00013 0.07510 22 A6 0.01576 0.01578 0.00054 0.08348 23 A7 -0.10896 -0.08793 0.00094 0.10064 24 A8 0.04867 0.03730 -0.00014 0.11892 25 A9 0.02466 0.02772 0.00101 0.14547 26 A10 -0.04803 -0.00511 0.00474 0.16382 27 A11 -0.00876 -0.01572 0.00381 0.20023 28 A12 0.02261 -0.00245 0.00034 0.29662 29 A13 -0.10495 -0.08953 0.00348 0.35559 30 A14 -0.01261 -0.02193 0.00160 0.36024 31 A15 -0.04511 -0.00127 0.00020 0.38050 32 A16 0.02763 0.03675 -0.00004 0.38195 33 A17 0.04637 0.03190 -0.00017 0.38231 34 A18 0.02113 -0.00292 -0.00012 0.38511 35 A19 0.01305 0.01038 -0.00077 0.38735 36 A20 0.00361 -0.00404 -0.00018 0.38758 37 A21 -0.01642 -0.00577 0.00029 0.38917 38 A22 -0.02120 -0.03358 0.00002 0.38925 39 A23 -0.04961 -0.03445 0.00197 0.41087 40 A24 -0.02018 0.00451 -0.00650 0.42130 41 A25 0.10680 0.08123 0.00523 0.46660 42 A26 0.04895 0.00970 0.01287 0.64863 43 A27 0.00961 0.02159 0.000001000.00000 44 A28 0.10784 0.09939 0.000001000.00000 45 A29 0.01164 0.01965 0.000001000.00000 46 A30 0.04344 -0.00401 0.000001000.00000 47 D1 0.16552 0.09491 0.000001000.00000 48 D2 0.16206 0.09107 0.000001000.00000 49 D3 -0.01100 -0.01894 0.000001000.00000 50 D4 -0.01445 -0.02278 0.000001000.00000 51 D5 0.05325 0.04308 0.000001000.00000 52 D6 0.16456 0.09237 0.000001000.00000 53 D7 -0.01361 -0.01814 0.000001000.00000 54 D8 0.05211 0.04240 0.000001000.00000 55 D9 0.16343 0.09169 0.000001000.00000 56 D10 -0.01474 -0.01882 0.000001000.00000 57 D11 -0.01078 -0.01107 0.000001000.00000 58 D12 -0.00694 0.00238 0.000001000.00000 59 D13 0.00561 -0.00628 0.000001000.00000 60 D14 -0.01427 -0.00295 0.000001000.00000 61 D15 -0.01042 0.01050 0.000001000.00000 62 D16 0.00213 0.00184 0.000001000.00000 63 D17 -0.00320 -0.01027 0.000001000.00000 64 D18 0.00064 0.00317 0.000001000.00000 65 D19 0.01319 -0.00548 0.000001000.00000 66 D20 -0.05850 -0.05092 0.000001000.00000 67 D21 -0.05525 -0.05109 0.000001000.00000 68 D22 0.01050 0.01635 0.000001000.00000 69 D23 0.01375 0.01618 0.000001000.00000 70 D24 -0.16651 -0.10014 0.000001000.00000 71 D25 -0.16326 -0.10031 0.000001000.00000 72 D26 0.01263 0.01855 0.000001000.00000 73 D27 -0.16662 -0.10104 0.000001000.00000 74 D28 0.01414 0.01914 0.000001000.00000 75 D29 -0.16512 -0.10045 0.000001000.00000 76 D30 0.05934 0.04770 0.000001000.00000 77 D31 0.05588 0.04387 0.000001000.00000 78 D32 0.00736 0.00292 0.000001000.00000 79 D33 0.00182 0.00967 0.000001000.00000 80 D34 0.01338 0.00161 0.000001000.00000 81 D35 -0.00661 0.00451 0.000001000.00000 82 D36 -0.01215 0.01126 0.000001000.00000 83 D37 -0.00058 0.00320 0.000001000.00000 84 D38 0.00528 -0.00536 0.000001000.00000 85 D39 -0.00026 0.00139 0.000001000.00000 86 D40 0.01131 -0.00667 0.000001000.00000 87 D41 -0.05343 -0.04761 0.000001000.00000 88 D42 -0.05192 -0.04703 0.000001000.00000 RFO step: Lambda0=1.860347991D-06 Lambda=-1.48414524D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02672498 RMS(Int)= 0.00038084 Iteration 2 RMS(Cart)= 0.00042860 RMS(Int)= 0.00008704 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62201 0.00229 0.00000 0.00364 0.00366 2.62567 R2 2.03366 -0.00002 0.00000 -0.00127 -0.00127 2.03239 R3 2.02979 0.00045 0.00000 0.00185 0.00185 2.03163 R4 2.62481 -0.00489 0.00000 -0.00991 -0.00990 2.61491 R5 2.03586 -0.00081 0.00000 0.00411 0.00411 2.03997 R6 3.89708 0.00500 0.00000 -0.02661 -0.02664 3.87043 R7 2.03056 0.00013 0.00000 0.00017 0.00017 2.03074 R8 2.03250 0.00016 0.00000 0.00058 0.00058 2.03308 R9 2.62036 0.00276 0.00000 0.01096 0.01093 2.63130 R10 2.03048 0.00027 0.00000 0.00075 0.00075 2.03124 R11 2.03213 0.00000 0.00000 -0.00021 -0.00021 2.03191 R12 2.62376 -0.00414 0.00000 -0.00449 -0.00449 2.61927 R13 2.03662 -0.00196 0.00000 0.00099 0.00099 2.03761 R14 2.03390 -0.00007 0.00000 -0.00056 -0.00056 2.03334 R15 2.02931 0.00016 0.00000 0.00119 0.00119 2.03050 R16 3.89729 0.00381 0.00000 -0.02723 -0.02720 3.87009 A1 2.03532 0.00057 0.00000 0.01784 0.01787 2.05318 A2 2.09926 0.00006 0.00000 -0.01032 -0.01028 2.08898 A3 1.98659 0.00027 0.00000 -0.00224 -0.00233 1.98426 A4 2.10489 0.00463 0.00000 0.00678 0.00667 2.11157 A5 2.04896 -0.00256 0.00000 -0.00619 -0.00617 2.04279 A6 2.04639 -0.00201 0.00000 -0.00471 -0.00467 2.04172 A7 1.80470 -0.00101 0.00000 -0.00410 -0.00418 1.80052 A8 2.08528 -0.00057 0.00000 0.00201 0.00192 2.08720 A9 2.05118 0.00178 0.00000 0.01542 0.01510 2.06628 A10 1.72684 0.00310 0.00000 0.02414 0.02423 1.75106 A11 1.69279 -0.00398 0.00000 -0.03922 -0.03909 1.65370 A12 1.99668 -0.00018 0.00000 -0.00741 -0.00722 1.98946 A13 1.83560 -0.00014 0.00000 0.00814 0.00800 1.84360 A14 1.60543 -0.00097 0.00000 0.01659 0.01664 1.62207 A15 1.78074 0.00090 0.00000 -0.01002 -0.00991 1.77084 A16 2.07426 -0.00053 0.00000 -0.00659 -0.00670 2.06755 A17 2.07793 -0.00002 0.00000 -0.00796 -0.00796 2.06997 A18 1.97950 0.00066 0.00000 0.00687 0.00688 1.98638 A19 2.05933 0.00553 0.00000 0.00836 0.00821 2.06755 A20 2.07539 -0.00297 0.00000 -0.01089 -0.01100 2.06438 A21 2.07501 -0.00250 0.00000 -0.00846 -0.00859 2.06642 A22 2.02766 0.00107 0.00000 0.01057 0.01058 2.03824 A23 2.13097 -0.00132 0.00000 -0.02406 -0.02405 2.10692 A24 1.98806 0.00034 0.00000 0.00390 0.00373 1.99180 A25 1.81134 0.00142 0.00000 0.01045 0.01031 1.82165 A26 1.78553 0.00057 0.00000 -0.00609 -0.00623 1.77930 A27 1.64980 -0.00364 0.00000 -0.01547 -0.01543 1.63437 A28 1.82377 -0.00206 0.00000 -0.00484 -0.00497 1.81880 A29 1.64392 -0.00141 0.00000 0.01151 0.01150 1.65542 A30 1.72605 0.00337 0.00000 0.01370 0.01369 1.73974 D1 2.93948 0.00049 0.00000 0.02446 0.02452 2.96400 D2 0.23572 0.00089 0.00000 0.03602 0.03609 0.27180 D3 -0.81892 0.00213 0.00000 0.03304 0.03305 -0.78586 D4 2.76050 0.00252 0.00000 0.04460 0.04462 2.80512 D5 -1.19812 0.00345 0.00000 0.01956 0.01970 -1.17842 D6 -3.09275 0.00057 0.00000 -0.00825 -0.00820 -3.10095 D7 0.64111 -0.00122 0.00000 -0.02371 -0.02379 0.61732 D8 1.50626 0.00292 0.00000 0.00765 0.00777 1.51404 D9 -0.38836 0.00004 0.00000 -0.02016 -0.02013 -0.40849 D10 -2.93769 -0.00175 0.00000 -0.03562 -0.03571 -2.97340 D11 0.18669 0.00044 0.00000 -0.02814 -0.02814 0.15855 D12 2.29218 -0.00047 0.00000 -0.02789 -0.02778 2.26440 D13 -1.99340 0.00010 0.00000 -0.01801 -0.01797 -2.01137 D14 2.33933 0.00068 0.00000 -0.01800 -0.01795 2.32138 D15 -1.83836 -0.00023 0.00000 -0.01775 -0.01760 -1.85596 D16 0.15924 0.00033 0.00000 -0.00787 -0.00778 0.15146 D17 -1.91677 0.00022 0.00000 -0.02974 -0.02997 -1.94674 D18 0.18873 -0.00069 0.00000 -0.02949 -0.02962 0.15911 D19 2.18633 -0.00013 0.00000 -0.01961 -0.01980 2.16653 D20 1.00788 -0.00058 0.00000 0.01260 0.01252 1.02040 D21 -1.72734 -0.00015 0.00000 0.04344 0.04337 -1.68397 D22 -0.75440 0.00088 0.00000 -0.00985 -0.00981 -0.76422 D23 2.79356 0.00130 0.00000 0.02099 0.02103 2.81459 D24 2.98767 0.00045 0.00000 0.00156 0.00151 2.98918 D25 0.25245 0.00087 0.00000 0.03240 0.03235 0.28480 D26 0.56529 0.00027 0.00000 0.04009 0.04009 0.60538 D27 3.13584 0.00060 0.00000 0.02375 0.02377 -3.12357 D28 -2.98258 -0.00027 0.00000 0.00867 0.00864 -2.97394 D29 -0.41203 0.00006 0.00000 -0.00767 -0.00768 -0.41971 D30 0.99148 -0.00137 0.00000 0.01694 0.01690 1.00838 D31 -1.71229 -0.00098 0.00000 0.02850 0.02847 -1.68381 D32 0.23505 0.00006 0.00000 -0.03205 -0.03201 0.20305 D33 -1.83161 -0.00014 0.00000 -0.04597 -0.04591 -1.87752 D34 2.44429 -0.00071 0.00000 -0.05446 -0.05450 2.38979 D35 -1.88918 -0.00140 0.00000 -0.05349 -0.05341 -1.94259 D36 2.32734 -0.00160 0.00000 -0.06741 -0.06731 2.26003 D37 0.32006 -0.00217 0.00000 -0.07590 -0.07591 0.24415 D38 2.37652 -0.00077 0.00000 -0.04565 -0.04566 2.33086 D39 0.30986 -0.00097 0.00000 -0.05958 -0.05957 0.25029 D40 -1.69742 -0.00154 0.00000 -0.06806 -0.06816 -1.76559 D41 -1.21826 0.00268 0.00000 0.02536 0.02541 -1.19285 D42 1.51705 0.00214 0.00000 -0.00605 -0.00604 1.51101 Item Value Threshold Converged? Maximum Force 0.005530 0.000450 NO RMS Force 0.001896 0.000300 NO Maximum Displacement 0.101855 0.001800 NO RMS Displacement 0.026702 0.001200 NO Predicted change in Energy=-7.839114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797488 2.263254 -1.431852 2 6 0 -0.565500 0.929194 -1.743340 3 6 0 -0.684593 -0.058102 -0.781140 4 6 0 0.866227 0.344558 0.494682 5 6 0 1.375427 1.575557 0.089473 6 6 0 0.525484 2.670370 0.077506 7 1 0 -0.530145 3.001084 -2.167260 8 1 0 0.093417 0.726558 -2.574064 9 1 0 2.231170 1.583516 -0.566486 10 1 0 -0.224767 2.710175 0.847769 11 1 0 0.875911 3.633770 -0.244367 12 1 0 -1.656650 2.531129 -0.843713 13 1 0 -0.463506 -1.078063 -1.037279 14 1 0 -1.447685 0.048754 -0.030311 15 1 0 0.233112 0.312747 1.362742 16 1 0 1.477592 -0.531270 0.370957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389445 0.000000 3 C 2.413476 1.383751 0.000000 4 C 3.187613 2.720365 2.048145 0.000000 5 C 2.740240 2.746668 2.769565 1.392422 0.000000 6 C 2.047964 2.745436 3.105820 2.387373 1.386060 7 H 1.075495 2.115108 3.362112 4.011598 3.279660 8 H 2.111823 1.079507 2.106079 3.187532 3.075513 9 H 3.222370 3.103946 3.353007 2.127008 1.078258 10 H 2.392576 3.162568 3.244709 2.628894 2.103091 11 H 2.467529 3.411644 4.043910 3.371232 2.144109 12 H 1.075093 2.136851 2.766392 3.596847 3.313223 13 H 3.381070 2.130260 1.074620 2.477689 3.419495 14 H 2.700201 2.118465 1.075858 2.391089 3.211765 15 H 3.560389 3.265813 2.361343 1.074885 2.126215 16 H 4.029327 3.282900 2.495247 1.075243 2.128002 6 7 8 9 10 6 C 0.000000 7 H 2.502537 0.000000 8 H 3.316009 2.393280 0.000000 9 H 2.122579 3.492396 3.055279 0.000000 10 H 1.075996 3.044385 3.967987 3.049771 0.000000 11 H 1.074495 2.464711 3.806793 2.478714 1.804794 12 H 2.372707 1.800457 3.051775 4.011230 2.223389 13 H 4.033807 4.233289 2.434857 3.816664 4.238059 14 H 3.282970 3.758282 3.050425 4.022058 3.057730 15 H 2.701056 4.502291 3.960959 3.054343 2.494496 16 H 3.353077 4.790728 3.488728 2.432899 3.692200 11 12 13 14 15 11 H 0.000000 12 H 2.826464 0.000000 13 H 4.962269 3.806222 0.000000 14 H 4.277529 2.620587 1.803415 0.000000 15 H 3.745021 3.655252 2.860023 2.198946 0.000000 16 H 4.253022 4.547217 2.459669 3.009100 1.801314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169179 -1.092439 0.096396 2 6 0 1.354387 0.187367 -0.411889 3 6 0 0.867739 1.296757 0.256838 4 6 0 -1.163122 1.080395 0.102927 5 6 0 -1.365912 -0.192100 -0.424777 6 6 0 -0.862760 -1.282269 0.267707 7 1 0 1.417461 -1.922898 -0.540302 8 1 0 1.484621 0.277272 -1.479733 9 1 0 -1.518299 -0.285874 -1.488085 10 1 0 -0.869712 -1.219617 1.341855 11 1 0 -0.983983 -2.279025 -0.114812 12 1 0 1.343666 -1.281209 1.140304 13 1 0 0.990788 2.272980 -0.175198 14 1 0 0.876748 1.290264 1.332639 15 1 0 -1.314275 1.227963 1.156850 16 1 0 -1.424083 1.933889 -0.496735 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5599208 3.9435918 2.4745282 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0139714363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.599746202 A.U. after 15 cycles Convg = 0.1949D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002146213 -0.001594139 -0.006860213 2 6 -0.001386917 0.001191006 -0.000147289 3 6 -0.004375333 -0.002230855 -0.005220343 4 6 0.009978384 0.000883937 0.002565565 5 6 -0.005455775 -0.002579760 0.002544138 6 6 0.006778741 0.003164138 0.003847653 7 1 -0.001717372 0.000426389 -0.000220293 8 1 -0.001762782 0.000066382 0.001365551 9 1 -0.001486999 0.000302288 0.001379954 10 1 -0.000867618 0.000999998 -0.001030656 11 1 0.001365964 -0.000546637 -0.000216800 12 1 0.001290882 -0.001526160 0.002380305 13 1 0.000306029 0.000140564 -0.000497414 14 1 0.000286932 0.000482250 -0.000191828 15 1 -0.001520760 0.000612086 -0.001160393 16 1 0.000712836 0.000208515 0.001462064 ------------------------------------------------------------------- Cartesian Forces: Max 0.009978384 RMS 0.002753881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007434850 RMS 0.001500718 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20655 -0.00087 0.01209 0.01623 0.01974 Eigenvalues --- 0.02254 0.02466 0.02736 0.02825 0.02907 Eigenvalues --- 0.03286 0.04283 0.04941 0.05533 0.05652 Eigenvalues --- 0.05743 0.06397 0.06438 0.06845 0.06889 Eigenvalues --- 0.07387 0.08339 0.10011 0.11808 0.14638 Eigenvalues --- 0.16377 0.20007 0.29672 0.35330 0.36020 Eigenvalues --- 0.38050 0.38195 0.38231 0.38510 0.38736 Eigenvalues --- 0.38760 0.38917 0.38925 0.41149 0.42194 Eigenvalues --- 0.46556 0.609421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R4 1 0.57674 -0.56785 -0.23034 0.22977 -0.22486 R1 D24 D29 A28 D27 1 0.22285 -0.10059 -0.10049 0.09867 -0.09800 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06610 0.22285 0.00102 -0.20655 2 R2 0.00418 -0.00192 -0.00183 -0.00087 3 R3 0.00347 -0.00339 0.00167 0.01209 4 R4 -0.06411 -0.22486 0.00118 0.01623 5 R5 0.00000 -0.00034 -0.00015 0.01974 6 R6 0.57936 0.57674 0.00006 0.02254 7 R7 -0.00418 0.00182 0.00040 0.02466 8 R8 -0.00347 0.00368 0.00001 0.02736 9 R9 -0.06513 -0.23034 -0.00058 0.02825 10 R10 -0.00347 0.00339 0.00011 0.02907 11 R11 -0.00418 0.00203 0.00031 0.03286 12 R12 0.06288 0.22977 0.00074 0.04283 13 R13 0.00000 -0.00079 -0.00051 0.04941 14 R14 0.00347 -0.00368 -0.00015 0.05533 15 R15 0.00418 -0.00195 0.00020 0.05652 16 R16 -0.57916 -0.56785 -0.00011 0.05743 17 A1 -0.04652 -0.03363 0.00036 0.06397 18 A2 -0.02888 -0.03526 0.00042 0.06438 19 A3 -0.02201 0.00220 -0.00042 0.06845 20 A4 -0.01054 -0.01124 -0.00085 0.06889 21 A5 -0.00388 -0.00395 -0.00074 0.07387 22 A6 0.01426 0.01477 -0.00030 0.08339 23 A7 -0.10769 -0.08615 -0.00023 0.10011 24 A8 0.04934 0.03799 -0.00004 0.11808 25 A9 0.02168 0.02531 -0.00135 0.14638 26 A10 -0.04822 -0.00410 -0.00010 0.16377 27 A11 -0.00810 -0.01707 -0.00142 0.20007 28 A12 0.02109 -0.00341 -0.00013 0.29672 29 A13 -0.10660 -0.09164 0.00348 0.35330 30 A14 -0.01216 -0.01972 0.00025 0.36020 31 A15 -0.04567 -0.00255 0.00009 0.38050 32 A16 0.02932 0.03765 0.00011 0.38195 33 A17 0.04684 0.03215 -0.00002 0.38231 34 A18 0.02200 -0.00199 -0.00028 0.38510 35 A19 0.01049 0.00800 0.00017 0.38736 36 A20 0.00438 -0.00400 0.00005 0.38760 37 A21 -0.01480 -0.00461 -0.00007 0.38917 38 A22 -0.02310 -0.03401 -0.00003 0.38925 39 A23 -0.04964 -0.03670 -0.00013 0.41149 40 A24 -0.02155 0.00423 0.00142 0.42194 41 A25 0.10789 0.08259 0.00330 0.46556 42 A26 0.04772 0.00869 0.01253 0.60942 43 A27 0.00920 0.02194 0.000001000.00000 44 A28 0.10738 0.09867 0.000001000.00000 45 A29 0.01094 0.01985 0.000001000.00000 46 A30 0.04588 -0.00168 0.000001000.00000 47 D1 0.16567 0.09757 0.000001000.00000 48 D2 0.16231 0.09473 0.000001000.00000 49 D3 -0.01167 -0.01787 0.000001000.00000 50 D4 -0.01502 -0.02070 0.000001000.00000 51 D5 0.05287 0.04303 0.000001000.00000 52 D6 0.16436 0.09022 0.000001000.00000 53 D7 -0.01439 -0.02052 0.000001000.00000 54 D8 0.05177 0.04127 0.000001000.00000 55 D9 0.16326 0.08846 0.000001000.00000 56 D10 -0.01549 -0.02228 0.000001000.00000 57 D11 -0.00824 -0.01116 0.000001000.00000 58 D12 -0.00544 0.00117 0.000001000.00000 59 D13 0.00734 -0.00615 0.000001000.00000 60 D14 -0.01435 -0.00373 0.000001000.00000 61 D15 -0.01156 0.00860 0.000001000.00000 62 D16 0.00122 0.00128 0.000001000.00000 63 D17 -0.00316 -0.01210 0.000001000.00000 64 D18 -0.00037 0.00023 0.000001000.00000 65 D19 0.01241 -0.00709 0.000001000.00000 66 D20 -0.05833 -0.04954 0.000001000.00000 67 D21 -0.05477 -0.04689 0.000001000.00000 68 D22 0.01011 0.01546 0.000001000.00000 69 D23 0.01367 0.01811 0.000001000.00000 70 D24 -0.16639 -0.10059 0.000001000.00000 71 D25 -0.16284 -0.09794 0.000001000.00000 72 D26 0.01276 0.02135 0.000001000.00000 73 D27 -0.16526 -0.09800 0.000001000.00000 74 D28 0.01405 0.01885 0.000001000.00000 75 D29 -0.16398 -0.10049 0.000001000.00000 76 D30 0.05755 0.04808 0.000001000.00000 77 D31 0.05420 0.04524 0.000001000.00000 78 D32 0.00677 -0.00014 0.000001000.00000 79 D33 0.00189 0.00561 0.000001000.00000 80 D34 0.01352 -0.00300 0.000001000.00000 81 D35 -0.00764 -0.00106 0.000001000.00000 82 D36 -0.01251 0.00469 0.000001000.00000 83 D37 -0.00089 -0.00392 0.000001000.00000 84 D38 0.00465 -0.01060 0.000001000.00000 85 D39 -0.00023 -0.00485 0.000001000.00000 86 D40 0.01140 -0.01346 0.000001000.00000 87 D41 -0.05340 -0.04621 0.000001000.00000 88 D42 -0.05211 -0.04870 0.000001000.00000 RFO step: Lambda0=5.025486585D-06 Lambda=-2.60614063D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11258494 RMS(Int)= 0.01594268 Iteration 2 RMS(Cart)= 0.01492741 RMS(Int)= 0.00147010 Iteration 3 RMS(Cart)= 0.00019478 RMS(Int)= 0.00145682 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00145682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62567 -0.00099 0.00000 -0.01044 -0.01091 2.61477 R2 2.03239 0.00002 0.00000 -0.00158 -0.00158 2.03081 R3 2.03163 -0.00011 0.00000 0.00039 0.00039 2.03202 R4 2.61491 -0.00059 0.00000 0.02458 0.02485 2.63977 R5 2.03997 -0.00214 0.00000 -0.00568 -0.00568 2.03430 R6 3.87043 0.00743 0.00000 -0.00823 -0.00760 3.86283 R7 2.03074 0.00005 0.00000 0.00003 0.00003 2.03077 R8 2.03308 -0.00029 0.00000 -0.00195 -0.00195 2.03113 R9 2.63130 -0.00238 0.00000 -0.01720 -0.01716 2.61414 R10 2.03124 -0.00006 0.00000 0.00111 0.00111 2.03235 R11 2.03191 0.00007 0.00000 -0.00074 -0.00074 2.03118 R12 2.61927 -0.00070 0.00000 0.00503 0.00518 2.62446 R13 2.03761 -0.00202 0.00000 0.00944 0.00944 2.04706 R14 2.03334 -0.00010 0.00000 -0.00259 -0.00259 2.03075 R15 2.03050 0.00002 0.00000 0.00013 0.00013 2.03063 R16 3.87009 0.00630 0.00000 -0.00985 -0.01050 3.85960 A1 2.05318 -0.00061 0.00000 0.03467 0.03573 2.08892 A2 2.08898 0.00044 0.00000 -0.03044 -0.02995 2.05903 A3 1.98426 0.00043 0.00000 0.00718 0.00679 1.99105 A4 2.11157 0.00188 0.00000 -0.03205 -0.03553 2.07604 A5 2.04279 -0.00104 0.00000 0.00922 0.00900 2.05179 A6 2.04172 -0.00089 0.00000 -0.00513 -0.00476 2.03695 A7 1.80052 0.00080 0.00000 0.01627 0.01327 1.81379 A8 2.08720 -0.00034 0.00000 -0.00681 -0.00722 2.07998 A9 2.06628 -0.00025 0.00000 -0.04341 -0.04558 2.02070 A10 1.75106 0.00081 0.00000 -0.04702 -0.04465 1.70642 A11 1.65370 -0.00139 0.00000 0.10776 0.10893 1.76263 A12 1.98946 0.00045 0.00000 0.00974 0.00959 1.99905 A13 1.84360 -0.00102 0.00000 -0.02197 -0.02541 1.81819 A14 1.62207 -0.00136 0.00000 0.01296 0.01357 1.63564 A15 1.77084 0.00197 0.00000 0.01229 0.01406 1.78489 A16 2.06755 -0.00007 0.00000 -0.01170 -0.01150 2.05605 A17 2.06997 0.00017 0.00000 0.01810 0.01900 2.08897 A18 1.98638 0.00013 0.00000 -0.00868 -0.00906 1.97732 A19 2.06755 0.00384 0.00000 0.02587 0.02312 2.09066 A20 2.06438 -0.00174 0.00000 -0.00475 -0.00443 2.05995 A21 2.06642 -0.00188 0.00000 -0.04108 -0.04023 2.02619 A22 2.03824 0.00006 0.00000 0.05047 0.05119 2.08943 A23 2.10692 0.00002 0.00000 -0.02787 -0.02721 2.07971 A24 1.99180 0.00008 0.00000 -0.00792 -0.00866 1.98313 A25 1.82165 0.00033 0.00000 -0.00836 -0.01447 1.80718 A26 1.77930 0.00151 0.00000 -0.03010 -0.02717 1.75212 A27 1.63437 -0.00227 0.00000 0.01660 0.01827 1.65264 A28 1.81880 -0.00009 0.00000 0.01445 0.00897 1.82777 A29 1.65542 -0.00158 0.00000 -0.02022 -0.01948 1.63594 A30 1.73974 0.00130 0.00000 -0.02006 -0.01746 1.72228 D1 2.96400 0.00019 0.00000 0.09898 0.09708 3.06109 D2 0.27180 0.00057 0.00000 0.16780 0.16726 0.43907 D3 -0.78586 0.00078 0.00000 0.12177 0.12185 -0.66402 D4 2.80512 0.00116 0.00000 0.19060 0.19202 2.99715 D5 -1.17842 0.00197 0.00000 0.01795 0.02044 -1.15799 D6 -3.10095 0.00057 0.00000 0.06802 0.06965 -3.03130 D7 0.61732 0.00071 0.00000 0.14067 0.14013 0.75745 D8 1.51404 0.00155 0.00000 -0.04730 -0.04567 1.46836 D9 -0.40849 0.00015 0.00000 0.00277 0.00353 -0.40496 D10 -2.97340 0.00029 0.00000 0.07541 0.07401 -2.89939 D11 0.15855 0.00018 0.00000 -0.12464 -0.12363 0.03492 D12 2.26440 -0.00060 0.00000 -0.13741 -0.13682 2.12758 D13 -2.01137 -0.00050 0.00000 -0.14129 -0.14041 -2.15178 D14 2.32138 0.00044 0.00000 -0.14497 -0.14439 2.17699 D15 -1.85596 -0.00034 0.00000 -0.15775 -0.15758 -2.01354 D16 0.15146 -0.00024 0.00000 -0.16163 -0.16117 -0.00971 D17 -1.94674 0.00071 0.00000 -0.11731 -0.11801 -2.06475 D18 0.15911 -0.00007 0.00000 -0.13009 -0.13120 0.02791 D19 2.16653 0.00003 0.00000 -0.13397 -0.13479 2.03174 D20 1.02040 -0.00125 0.00000 0.07567 0.07434 1.09474 D21 -1.68397 -0.00130 0.00000 0.13457 0.13464 -1.54933 D22 -0.76422 0.00105 0.00000 0.07827 0.07788 -0.68634 D23 2.81459 0.00100 0.00000 0.13717 0.13818 2.95277 D24 2.98918 0.00060 0.00000 0.08518 0.08378 3.07296 D25 0.28480 0.00055 0.00000 0.14408 0.14408 0.42889 D26 0.60538 -0.00035 0.00000 0.07263 0.07270 0.67809 D27 -3.12357 -0.00003 0.00000 0.09775 0.09927 -3.02430 D28 -2.97394 -0.00026 0.00000 0.02285 0.02218 -2.95176 D29 -0.41971 0.00005 0.00000 0.04797 0.04875 -0.37096 D30 1.00838 -0.00159 0.00000 0.12465 0.12344 1.13182 D31 -1.68381 -0.00121 0.00000 0.19348 0.19362 -1.49020 D32 0.20305 -0.00130 0.00000 -0.19893 -0.19865 0.00439 D33 -1.87752 -0.00081 0.00000 -0.24899 -0.24837 -2.12589 D34 2.38979 -0.00076 0.00000 -0.23268 -0.23257 2.15722 D35 -1.94259 -0.00143 0.00000 -0.22073 -0.22070 -2.16329 D36 2.26003 -0.00093 0.00000 -0.27079 -0.27041 1.98961 D37 0.24415 -0.00088 0.00000 -0.25448 -0.25461 -0.01046 D38 2.33086 -0.00153 0.00000 -0.22744 -0.22760 2.10325 D39 0.25029 -0.00104 0.00000 -0.27750 -0.27732 -0.02703 D40 -1.76559 -0.00099 0.00000 -0.26119 -0.26152 -2.02710 D41 -1.19285 0.00155 0.00000 0.06918 0.07065 -1.12220 D42 1.51101 0.00164 0.00000 0.01940 0.02013 1.53114 Item Value Threshold Converged? Maximum Force 0.007435 0.000450 NO RMS Force 0.001501 0.000300 NO Maximum Displacement 0.339216 0.001800 NO RMS Displacement 0.121585 0.001200 NO Predicted change in Energy=-2.630971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849896 2.251900 -1.360669 2 6 0 -0.543916 0.961576 -1.755633 3 6 0 -0.644805 -0.073022 -0.822484 4 6 0 0.819591 0.348870 0.539864 5 6 0 1.369578 1.535579 0.089450 6 6 0 0.585209 2.680031 0.028079 7 1 0 -0.705368 3.066751 -2.046247 8 1 0 0.187731 0.839805 -2.535841 9 1 0 2.188850 1.481039 -0.617135 10 1 0 -0.128144 2.879291 0.806696 11 1 0 0.988553 3.567580 -0.423872 12 1 0 -1.672682 2.390011 -0.682274 13 1 0 -0.311231 -1.057810 -1.094082 14 1 0 -1.518437 -0.054463 -0.196641 15 1 0 0.133830 0.395875 1.367004 16 1 0 1.409144 -0.549781 0.527101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383674 0.000000 3 C 2.395197 1.396904 0.000000 4 C 3.165554 2.739319 2.044124 0.000000 5 C 2.746274 2.719425 2.734404 1.383343 0.000000 6 C 2.042411 2.722065 3.133001 2.398160 1.388802 7 H 1.074658 2.131264 3.370377 4.049734 3.348297 8 H 2.109907 1.076503 2.112335 3.178085 2.961928 9 H 3.221962 3.005666 3.238345 2.120218 1.083256 10 H 2.368969 3.227387 3.411352 2.715221 2.136159 11 H 2.447140 3.303529 4.010080 3.364139 2.130190 12 H 1.075300 2.113442 2.672587 3.445476 3.252839 13 H 3.363838 2.137689 1.074637 2.434602 3.309311 14 H 2.668561 2.100591 1.074829 2.484249 3.309187 15 H 3.442781 3.245030 2.370653 1.075471 2.111432 16 H 4.064031 3.362963 2.503475 1.074854 2.131157 6 7 8 9 10 6 C 0.000000 7 H 2.473453 0.000000 8 H 3.180897 2.448799 0.000000 9 H 2.103698 3.596295 2.845539 0.000000 10 H 1.074626 2.916781 3.928337 3.057918 0.000000 11 H 1.074565 2.398395 3.541537 2.414895 1.798625 12 H 2.384698 1.803911 3.049587 3.967606 2.200461 13 H 4.004286 4.251349 2.434867 3.594947 4.375756 14 H 3.457352 3.718078 3.030277 4.034670 3.398016 15 H 2.685858 4.414534 3.928380 3.055731 2.559283 16 H 3.370398 4.916562 3.578325 2.457936 3.768283 11 12 13 14 15 11 H 0.000000 12 H 2.921577 0.000000 13 H 4.851068 3.729692 0.000000 14 H 4.410877 2.497016 1.808162 0.000000 15 H 3.741324 3.382248 2.892788 2.319003 0.000000 16 H 4.246636 4.427484 2.417854 3.056120 1.796142 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202611 -1.027973 0.172178 2 6 0 1.335813 0.204094 -0.443308 3 6 0 0.821797 1.336669 0.192618 4 6 0 -1.199675 1.033509 0.178976 5 6 0 -1.352109 -0.207510 -0.412862 6 6 0 -0.816607 -1.333780 0.198307 7 1 0 1.526521 -1.916055 -0.338980 8 1 0 1.361426 0.223131 -1.519338 9 1 0 -1.444498 -0.249202 -1.491365 10 1 0 -0.858893 -1.430406 1.267744 11 1 0 -0.844885 -2.274369 -0.320520 12 1 0 1.312074 -1.072337 1.240972 13 1 0 0.831047 2.278002 -0.325697 14 1 0 1.011423 1.406503 1.248280 15 1 0 -1.286273 1.092872 1.249310 16 1 0 -1.558915 1.911804 -0.325855 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5580577 3.9802381 2.4882537 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3917290144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.598319485 A.U. after 14 cycles Convg = 0.5389D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006832888 -0.001916430 -0.009613734 2 6 0.002381255 -0.004679404 0.009125835 3 6 -0.001549527 -0.000343185 -0.015660963 4 6 -0.001065387 -0.002528842 0.007467495 5 6 -0.002092750 0.009567671 -0.004625228 6 6 0.009766994 0.003315425 0.002454186 7 1 0.000100031 -0.000432539 -0.000457639 8 1 -0.002926167 0.000469231 -0.002885599 9 1 -0.000973665 -0.000840050 0.006349380 10 1 0.000224108 -0.002365630 0.001049303 11 1 0.002165282 0.000248869 0.001818414 12 1 0.000222760 0.000227177 0.000606256 13 1 -0.002939690 -0.000521448 -0.002042374 14 1 0.004324627 -0.000615359 0.008233470 15 1 -0.000868384 0.000281586 0.000300411 16 1 0.000063400 0.000132927 -0.002119213 ------------------------------------------------------------------- Cartesian Forces: Max 0.015660963 RMS 0.004505975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010988433 RMS 0.002594899 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20777 0.00051 0.00895 0.01365 0.01952 Eigenvalues --- 0.02281 0.02437 0.02755 0.02831 0.02983 Eigenvalues --- 0.03938 0.04564 0.04848 0.05621 0.05659 Eigenvalues --- 0.05757 0.06360 0.06536 0.06726 0.07316 Eigenvalues --- 0.07430 0.08321 0.09895 0.11483 0.14667 Eigenvalues --- 0.16432 0.19788 0.29700 0.33606 0.36052 Eigenvalues --- 0.38050 0.38197 0.38234 0.38513 0.38739 Eigenvalues --- 0.38763 0.38918 0.38926 0.41320 0.42160 Eigenvalues --- 0.44268 0.513131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R4 1 0.57966 -0.56151 -0.23390 0.22998 0.22283 R1 D29 D24 D27 A28 1 -0.22172 0.11037 0.10260 0.10149 -0.10100 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06295 -0.22172 0.00507 -0.20777 2 R2 0.00416 0.00172 -0.00384 0.00051 3 R3 0.00346 0.00328 -0.00796 0.00895 4 R4 -0.06385 0.22283 -0.00241 0.01365 5 R5 0.00000 -0.00089 -0.00289 0.01952 6 R6 0.57759 -0.56151 0.00066 0.02281 7 R7 -0.00419 -0.00184 0.00343 0.02437 8 R8 -0.00348 -0.00363 0.00046 0.02755 9 R9 -0.06546 0.22998 0.00091 0.02831 10 R10 -0.00348 -0.00335 0.00311 0.02983 11 R11 -0.00419 -0.00212 0.00174 0.03938 12 R12 0.06615 -0.23390 -0.00200 0.04564 13 R13 0.00002 -0.00083 -0.00067 0.04848 14 R14 0.00345 0.00334 0.00088 0.05621 15 R15 0.00416 0.00194 0.00073 0.05659 16 R16 -0.57952 0.57966 0.00074 0.05757 17 A1 -0.04530 0.03471 0.00045 0.06360 18 A2 -0.02606 0.03243 0.00238 0.06536 19 A3 -0.02171 -0.00182 -0.00012 0.06726 20 A4 -0.00074 0.00277 -0.00157 0.07316 21 A5 -0.00994 0.00957 -0.00562 0.07430 22 A6 0.01017 -0.00975 0.00274 0.08321 23 A7 -0.10757 0.08597 -0.00012 0.09895 24 A8 0.04430 -0.03359 0.00026 0.11483 25 A9 0.03532 -0.03778 -0.00057 0.14667 26 A10 -0.04663 0.00183 0.00767 0.16432 27 A11 -0.01353 0.02330 -0.00311 0.19788 28 A12 0.02663 0.00166 0.00080 0.29700 29 A13 -0.10684 0.09356 0.00752 0.33606 30 A14 -0.01109 0.01272 0.00374 0.36052 31 A15 -0.04605 0.00509 -0.00018 0.38050 32 A16 0.02447 -0.03250 -0.00091 0.38197 33 A17 0.05165 -0.03680 -0.00019 0.38234 34 A18 0.02230 0.00244 0.00090 0.38513 35 A19 0.00039 0.00743 -0.00099 0.38739 36 A20 0.00856 -0.00102 -0.00038 0.38763 37 A21 -0.00906 -0.00206 0.00075 0.38918 38 A22 -0.02420 0.03822 0.00059 0.38926 39 A23 -0.04549 0.03231 0.00280 0.41320 40 A24 -0.01924 -0.00524 -0.00309 0.42160 41 A25 0.10560 -0.08092 0.01215 0.44268 42 A26 0.04530 -0.00462 -0.00928 0.51313 43 A27 0.01261 -0.03072 0.000001000.00000 44 A28 0.10999 -0.10100 0.000001000.00000 45 A29 0.00686 -0.02047 0.000001000.00000 46 A30 0.04604 0.00179 0.000001000.00000 47 D1 0.16609 -0.09457 0.000001000.00000 48 D2 0.16413 -0.09695 0.000001000.00000 49 D3 -0.01151 0.02457 0.000001000.00000 50 D4 -0.01346 0.02219 0.000001000.00000 51 D5 0.05839 -0.04498 0.000001000.00000 52 D6 0.16750 -0.08957 0.000001000.00000 53 D7 -0.00710 0.01809 0.000001000.00000 54 D8 0.05449 -0.03701 0.000001000.00000 55 D9 0.16360 -0.08161 0.000001000.00000 56 D10 -0.01100 0.02605 0.000001000.00000 57 D11 -0.00302 0.00660 0.000001000.00000 58 D12 -0.00438 -0.00290 0.000001000.00000 59 D13 0.00785 0.00394 0.000001000.00000 60 D14 -0.00762 -0.00131 0.000001000.00000 61 D15 -0.00898 -0.01081 0.000001000.00000 62 D16 0.00325 -0.00397 0.000001000.00000 63 D17 0.00352 0.00683 0.000001000.00000 64 D18 0.00216 -0.00267 0.000001000.00000 65 D19 0.01439 0.00417 0.000001000.00000 66 D20 -0.05614 0.04705 0.000001000.00000 67 D21 -0.05338 0.03822 0.000001000.00000 68 D22 0.01135 -0.01152 0.000001000.00000 69 D23 0.01410 -0.02035 0.000001000.00000 70 D24 -0.16540 0.10260 0.000001000.00000 71 D25 -0.16264 0.09377 0.000001000.00000 72 D26 0.01454 -0.02479 0.000001000.00000 73 D27 -0.16576 0.10149 0.000001000.00000 74 D28 0.01662 -0.01591 0.000001000.00000 75 D29 -0.16368 0.11037 0.000001000.00000 76 D30 0.05726 -0.04860 0.000001000.00000 77 D31 0.05530 -0.05098 0.000001000.00000 78 D32 0.00163 -0.00201 0.000001000.00000 79 D33 -0.00164 -0.01101 0.000001000.00000 80 D34 0.01013 -0.00186 0.000001000.00000 81 D35 -0.00814 -0.00703 0.000001000.00000 82 D36 -0.01142 -0.01603 0.000001000.00000 83 D37 0.00035 -0.00688 0.000001000.00000 84 D38 0.00312 0.00312 0.000001000.00000 85 D39 -0.00015 -0.00588 0.000001000.00000 86 D40 0.01162 0.00327 0.000001000.00000 87 D41 -0.05530 0.05017 0.000001000.00000 88 D42 -0.05321 0.05905 0.000001000.00000 RFO step: Lambda0=1.238666781D-04 Lambda=-8.40409206D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.998 Iteration 1 RMS(Cart)= 0.06830398 RMS(Int)= 0.00534614 Iteration 2 RMS(Cart)= 0.00444255 RMS(Int)= 0.00152949 Iteration 3 RMS(Cart)= 0.00002429 RMS(Int)= 0.00152929 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00152929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61477 0.00113 0.00000 0.01251 0.01254 2.62731 R2 2.03081 -0.00002 0.00000 -0.00323 -0.00323 2.02758 R3 2.03202 0.00024 0.00000 0.00093 0.00093 2.03295 R4 2.63977 -0.00404 0.00000 -0.03577 -0.03592 2.60384 R5 2.03430 0.00005 0.00000 0.01087 0.01087 2.04516 R6 3.86283 0.00426 0.00000 0.11953 0.11958 3.98241 R7 2.03077 0.00008 0.00000 0.00026 0.00026 2.03103 R8 2.03113 0.00127 0.00000 0.00069 0.00069 2.03182 R9 2.61414 0.00546 0.00000 0.00121 0.00137 2.61551 R10 2.03235 0.00080 0.00000 -0.00078 -0.00078 2.03156 R11 2.03118 -0.00005 0.00000 -0.00154 -0.00154 2.02964 R12 2.62446 -0.00510 0.00000 -0.02044 -0.02049 2.60397 R13 2.04706 -0.00484 0.00000 -0.00668 -0.00668 2.04038 R14 2.03075 0.00017 0.00000 -0.00371 -0.00371 2.02704 R15 2.03063 0.00025 0.00000 0.00071 0.00071 2.03135 R16 3.85960 0.01099 0.00000 0.12133 0.12128 3.98088 A1 2.08892 -0.00042 0.00000 0.02461 0.02402 2.11294 A2 2.05903 -0.00028 0.00000 -0.04722 -0.04722 2.01181 A3 1.99105 0.00039 0.00000 0.01139 0.01157 2.00262 A4 2.07604 0.00298 0.00000 0.01442 0.01066 2.08669 A5 2.05179 -0.00191 0.00000 0.01489 0.01133 2.06312 A6 2.03695 -0.00028 0.00000 0.04052 0.03720 2.07415 A7 1.81379 0.00054 0.00000 -0.00556 -0.00445 1.80934 A8 2.07998 -0.00162 0.00000 0.01307 0.01131 2.09130 A9 2.02070 0.00425 0.00000 0.07666 0.07189 2.09259 A10 1.70642 0.00488 0.00000 0.02194 0.02178 1.72819 A11 1.76263 -0.00898 0.00000 -0.15564 -0.15329 1.60934 A12 1.99905 -0.00065 0.00000 -0.00697 -0.01065 1.98840 A13 1.81819 0.00154 0.00000 -0.00042 0.00020 1.81839 A14 1.63564 -0.00136 0.00000 -0.04912 -0.04863 1.58701 A15 1.78489 -0.00064 0.00000 -0.07396 -0.07467 1.71022 A16 2.05605 0.00055 0.00000 0.05907 0.05778 2.11383 A17 2.08897 -0.00110 0.00000 -0.00271 -0.00560 2.08337 A18 1.97732 0.00081 0.00000 0.01677 0.01237 1.98969 A19 2.09066 0.00308 0.00000 0.04522 0.04257 2.13323 A20 2.05995 -0.00341 0.00000 -0.02421 -0.02908 2.03087 A21 2.02619 0.00071 0.00000 0.04418 0.04106 2.06725 A22 2.08943 -0.00094 0.00000 0.01950 0.01939 2.10881 A23 2.07971 -0.00059 0.00000 -0.02747 -0.02760 2.05211 A24 1.98313 0.00081 0.00000 0.01666 0.01670 1.99984 A25 1.80718 0.00202 0.00000 0.01827 0.01898 1.82616 A26 1.75212 0.00109 0.00000 0.01270 0.01197 1.76409 A27 1.65264 -0.00272 0.00000 -0.01380 -0.01429 1.63835 A28 1.82777 -0.00206 0.00000 -0.02749 -0.02670 1.80107 A29 1.63594 -0.00103 0.00000 -0.00248 -0.00275 1.63319 A30 1.72228 0.00470 0.00000 0.01814 0.01751 1.73979 D1 3.06109 0.00052 0.00000 0.05023 0.05023 3.11132 D2 0.43907 -0.00098 0.00000 -0.10301 -0.10252 0.33655 D3 -0.66402 0.00008 0.00000 0.03294 0.03245 -0.63157 D4 2.99715 -0.00141 0.00000 -0.12029 -0.12030 2.87684 D5 -1.15799 0.00435 0.00000 0.02454 0.02416 -1.13382 D6 -3.03130 -0.00128 0.00000 -0.00432 -0.00468 -3.03598 D7 0.75745 -0.00419 0.00000 -0.13104 -0.13384 0.62361 D8 1.46836 0.00534 0.00000 0.16910 0.17028 1.63864 D9 -0.40496 -0.00028 0.00000 0.14024 0.14144 -0.26352 D10 -2.89939 -0.00319 0.00000 0.01351 0.01227 -2.88712 D11 0.03492 -0.00039 0.00000 -0.00331 -0.00230 0.03262 D12 2.12758 0.00008 0.00000 0.04275 0.04290 2.17048 D13 -2.15178 0.00045 0.00000 0.03418 0.03569 -2.11609 D14 2.17699 -0.00010 0.00000 0.01740 0.01696 2.19395 D15 -2.01354 0.00037 0.00000 0.06345 0.06217 -1.95137 D16 -0.00971 0.00074 0.00000 0.05489 0.05495 0.04524 D17 -2.06475 -0.00164 0.00000 -0.02282 -0.02347 -2.08822 D18 0.02791 -0.00117 0.00000 0.02324 0.02174 0.04965 D19 2.03174 -0.00080 0.00000 0.01468 0.01452 2.04626 D20 1.09474 -0.00041 0.00000 0.00831 0.00730 1.10204 D21 -1.54933 -0.00141 0.00000 -0.14557 -0.14423 -1.69356 D22 -0.68634 0.00008 0.00000 0.04510 0.04463 -0.64171 D23 2.95277 -0.00091 0.00000 -0.10878 -0.10690 2.84587 D24 3.07296 -0.00067 0.00000 -0.08687 -0.08836 2.98460 D25 0.42889 -0.00166 0.00000 -0.24074 -0.23989 0.18899 D26 0.67809 0.00083 0.00000 0.01514 0.01363 0.69172 D27 -3.02430 -0.00033 0.00000 0.03726 0.03537 -2.98893 D28 -2.95176 0.00066 0.00000 0.14729 0.14902 -2.80274 D29 -0.37096 -0.00051 0.00000 0.16942 0.17076 -0.20020 D30 1.13182 -0.00205 0.00000 0.01007 0.00914 1.14096 D31 -1.49020 -0.00355 0.00000 -0.14316 -0.14361 -1.63381 D32 0.00439 0.00000 0.00000 -0.03136 -0.03105 -0.02665 D33 -2.12589 0.00186 0.00000 -0.04455 -0.04437 -2.17026 D34 2.15722 0.00057 0.00000 -0.06365 -0.06346 2.09376 D35 -2.16329 -0.00077 0.00000 -0.07072 -0.07079 -2.23407 D36 1.98961 0.00109 0.00000 -0.08391 -0.08411 1.90550 D37 -0.01046 -0.00020 0.00000 -0.10300 -0.10320 -0.11366 D38 2.10325 -0.00071 0.00000 -0.08140 -0.08131 2.02195 D39 -0.02703 0.00115 0.00000 -0.09458 -0.09463 -0.12166 D40 -2.02710 -0.00014 0.00000 -0.11368 -0.11372 -2.14082 D41 -1.12220 0.00380 0.00000 0.02811 0.02697 -1.09522 D42 1.53114 0.00363 0.00000 0.16026 0.16236 1.69351 Item Value Threshold Converged? Maximum Force 0.010988 0.000450 NO RMS Force 0.002595 0.000300 NO Maximum Displacement 0.322729 0.001800 NO RMS Displacement 0.069001 0.001200 NO Predicted change in Energy=-6.000250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857530 2.242996 -1.380644 2 6 0 -0.555357 0.944779 -1.775980 3 6 0 -0.658626 -0.084426 -0.865669 4 6 0 0.819486 0.367613 0.566808 5 6 0 1.360328 1.564441 0.130065 6 6 0 0.615391 2.720751 0.047631 7 1 0 -0.758938 3.066216 -2.061676 8 1 0 0.068369 0.808215 -2.649816 9 1 0 2.270820 1.497061 -0.446354 10 1 0 -0.103218 2.966828 0.805033 11 1 0 1.065793 3.569600 -0.434132 12 1 0 -1.669376 2.332604 -0.680498 13 1 0 -0.333878 -1.072432 -1.136828 14 1 0 -1.438953 -0.069513 -0.126137 15 1 0 0.088375 0.343043 1.354603 16 1 0 1.395321 -0.534545 0.476909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390312 0.000000 3 C 2.391998 1.377895 0.000000 4 C 3.181511 2.777043 2.107402 0.000000 5 C 2.767954 2.772514 2.790416 1.384070 0.000000 6 C 2.106588 2.801836 3.213448 2.418358 1.377962 7 H 1.072947 2.150246 3.371504 4.084458 3.398580 8 H 2.127601 1.082254 2.123325 3.332412 3.157337 9 H 3.349014 3.171781 3.355381 2.099647 1.079720 10 H 2.422829 3.309794 3.522765 2.768402 2.136407 11 H 2.520900 3.364278 4.063465 3.363817 2.103742 12 H 1.075792 2.089780 2.626393 3.407550 3.228962 13 H 3.365371 2.127606 1.074776 2.511245 3.380599 14 H 2.694353 2.128735 1.075193 2.402456 3.251371 15 H 3.462099 3.252234 2.381248 1.075057 2.146897 16 H 4.029960 3.327019 2.494758 1.074038 2.127738 6 7 8 9 10 6 C 0.000000 7 H 2.541122 0.000000 8 H 3.351604 2.475664 0.000000 9 H 2.117046 3.775042 3.190697 0.000000 10 H 1.072665 2.942426 4.077381 3.059778 0.000000 11 H 1.074943 2.496385 3.678228 2.397427 1.807056 12 H 2.429195 1.809623 3.036731 4.034613 2.249865 13 H 4.085620 4.261974 2.446991 3.723372 4.487722 14 H 3.469307 3.747202 3.067797 4.039691 3.445378 15 H 2.763949 4.450232 4.031396 3.055858 2.687560 16 H 3.374836 4.904154 3.652426 2.397152 3.822682 11 12 13 14 15 11 H 0.000000 12 H 3.011977 0.000000 13 H 4.899114 3.685928 0.000000 14 H 4.428516 2.476000 1.802369 0.000000 15 H 3.816488 3.345097 2.896393 2.166915 0.000000 16 H 4.216941 4.353447 2.425613 2.934796 1.802391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927226 -1.287868 0.181099 2 6 0 1.378779 -0.123988 -0.430825 3 6 0 1.168777 1.091903 0.182447 4 6 0 -0.928690 1.296232 0.177882 5 6 0 -1.382544 0.122820 -0.398980 6 6 0 -1.171828 -1.109871 0.179682 7 1 0 1.053259 -2.244638 -0.287859 8 1 0 1.565654 -0.145755 -1.496600 9 1 0 -1.609708 0.163738 -1.453739 10 1 0 -1.250640 -1.239300 1.241590 11 1 0 -1.426706 -1.980458 -0.397050 12 1 0 0.998377 -1.299680 1.254470 13 1 0 1.427687 2.000650 -0.329693 14 1 0 1.215366 1.166793 1.254017 15 1 0 -0.935518 1.429720 1.244598 16 1 0 -0.988089 2.213565 -0.377572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5500627 3.8161240 2.4090652 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5401351684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.600608242 A.U. after 14 cycles Convg = 0.5900D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004478337 -0.005916141 0.000200389 2 6 -0.000679774 0.006976798 -0.003085739 3 6 0.001116387 -0.006702508 -0.003817064 4 6 0.002919473 -0.000712226 0.000299177 5 6 0.003902433 -0.012648519 0.008697948 6 6 0.000477707 0.006609051 -0.008606001 7 1 0.000906479 -0.000606544 -0.001304437 8 1 -0.001258163 -0.000337880 0.005087633 9 1 -0.004812050 0.001534632 -0.002821201 10 1 -0.002212980 -0.002573756 -0.000064223 11 1 -0.000151175 0.002214860 0.003465847 12 1 0.001586279 0.004724177 0.001713705 13 1 -0.001693210 0.000090928 -0.001705882 14 1 0.000518302 0.002503570 -0.001069998 15 1 0.000690740 0.003446243 -0.000623942 16 1 0.003167887 0.001397317 0.003633788 ------------------------------------------------------------------- Cartesian Forces: Max 0.012648519 RMS 0.003883826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006997343 RMS 0.002011008 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20747 0.00358 0.01305 0.01521 0.02008 Eigenvalues --- 0.02293 0.02430 0.02761 0.02885 0.03076 Eigenvalues --- 0.04075 0.04518 0.05002 0.05659 0.05664 Eigenvalues --- 0.05769 0.06337 0.06553 0.06783 0.07347 Eigenvalues --- 0.07675 0.08341 0.10226 0.12253 0.14724 Eigenvalues --- 0.16811 0.19826 0.29761 0.33591 0.36059 Eigenvalues --- 0.38051 0.38206 0.38235 0.38514 0.38741 Eigenvalues --- 0.38761 0.38918 0.38933 0.41242 0.42593 Eigenvalues --- 0.44382 0.513421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R4 1 0.57311 -0.56605 -0.23095 0.23075 0.22317 R1 D24 D25 D29 A28 1 -0.22312 0.10980 0.10790 0.09959 -0.09825 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06429 -0.22312 -0.00525 -0.20747 2 R2 0.00423 0.00197 0.00125 0.00358 3 R3 0.00350 0.00325 -0.00046 0.01305 4 R4 -0.06275 0.22317 0.00038 0.01521 5 R5 -0.00004 -0.00195 0.00004 0.02008 6 R6 0.58162 -0.56605 -0.00016 0.02293 7 R7 -0.00414 -0.00188 0.00105 0.02430 8 R8 -0.00343 -0.00369 0.00052 0.02761 9 R9 -0.06573 0.23075 0.00037 0.02885 10 R10 -0.00343 -0.00335 -0.00383 0.03076 11 R11 -0.00413 -0.00201 -0.00284 0.04075 12 R12 0.06519 -0.23095 -0.00014 0.04518 13 R13 -0.00002 -0.00104 0.00396 0.05002 14 R14 0.00353 0.00368 0.00060 0.05659 15 R15 0.00421 0.00192 -0.00135 0.05664 16 R16 -0.57691 0.57311 -0.00083 0.05769 17 A1 -0.04966 0.03539 0.00075 0.06337 18 A2 -0.02566 0.03609 0.00209 0.06553 19 A3 -0.02239 -0.00178 0.00165 0.06783 20 A4 0.00156 0.00106 -0.00159 0.07347 21 A5 -0.01083 0.01028 0.00449 0.07675 22 A6 0.00990 -0.01228 0.00292 0.08341 23 A7 -0.10780 0.08443 0.00387 0.10226 24 A8 0.04186 -0.03214 -0.00105 0.12253 25 A9 0.02172 -0.03122 -0.00107 0.14724 26 A10 -0.04532 0.00180 -0.00705 0.16811 27 A11 -0.00751 0.02634 -0.00175 0.19826 28 A12 0.01755 0.00712 -0.00141 0.29761 29 A13 -0.11121 0.09547 0.00334 0.33591 30 A14 -0.00299 0.01002 -0.00104 0.36059 31 A15 -0.04595 0.01055 -0.00004 0.38051 32 A16 0.01852 -0.03115 0.00125 0.38206 33 A17 0.04182 -0.03053 -0.00023 0.38235 34 A18 0.01532 0.00694 -0.00031 0.38514 35 A19 -0.00088 0.00722 0.00073 0.38741 36 A20 0.01048 -0.00107 -0.00025 0.38761 37 A21 -0.00931 -0.00521 -0.00008 0.38918 38 A22 -0.02326 0.03512 -0.00122 0.38933 39 A23 -0.04357 0.03351 0.00050 0.41242 40 A24 -0.01907 -0.00625 0.00921 0.42593 41 A25 0.10657 -0.08492 -0.00676 0.44382 42 A26 0.04368 -0.00380 -0.00509 0.51342 43 A27 0.01531 -0.03187 0.000001000.00000 44 A28 0.10687 -0.09825 0.000001000.00000 45 A29 0.00672 -0.01844 0.000001000.00000 46 A30 0.05040 -0.00181 0.000001000.00000 47 D1 0.16868 -0.09749 0.000001000.00000 48 D2 0.16472 -0.09214 0.000001000.00000 49 D3 -0.00774 0.02268 0.000001000.00000 50 D4 -0.01169 0.02803 0.000001000.00000 51 D5 0.05320 -0.04474 0.000001000.00000 52 D6 0.16470 -0.09061 0.000001000.00000 53 D7 -0.01616 0.02921 0.000001000.00000 54 D8 0.05282 -0.04538 0.000001000.00000 55 D9 0.16432 -0.09125 0.000001000.00000 56 D10 -0.01654 0.02857 0.000001000.00000 57 D11 0.00106 0.00236 0.000001000.00000 58 D12 -0.00051 -0.00995 0.000001000.00000 59 D13 0.01078 -0.00044 0.000001000.00000 60 D14 -0.00963 -0.00202 0.000001000.00000 61 D15 -0.01121 -0.01433 0.000001000.00000 62 D16 0.00008 -0.00481 0.000001000.00000 63 D17 0.00158 0.01052 0.000001000.00000 64 D18 0.00001 -0.00179 0.000001000.00000 65 D19 0.01130 0.00772 0.000001000.00000 66 D20 -0.05151 0.04624 0.000001000.00000 67 D21 -0.05072 0.04434 0.000001000.00000 68 D22 0.01848 -0.01744 0.000001000.00000 69 D23 0.01928 -0.01934 0.000001000.00000 70 D24 -0.16422 0.10980 0.000001000.00000 71 D25 -0.16342 0.10790 0.000001000.00000 72 D26 0.01248 -0.02763 0.000001000.00000 73 D27 -0.16746 0.09681 0.000001000.00000 74 D28 0.01544 -0.02485 0.000001000.00000 75 D29 -0.16450 0.09959 0.000001000.00000 76 D30 0.05780 -0.04675 0.000001000.00000 77 D31 0.05385 -0.04140 0.000001000.00000 78 D32 0.00220 -0.00141 0.000001000.00000 79 D33 0.00041 -0.01030 0.000001000.00000 80 D34 0.01087 0.00043 0.000001000.00000 81 D35 -0.00910 -0.00227 0.000001000.00000 82 D36 -0.01089 -0.01116 0.000001000.00000 83 D37 -0.00044 -0.00043 0.000001000.00000 84 D38 0.00270 0.00822 0.000001000.00000 85 D39 0.00091 -0.00066 0.000001000.00000 86 D40 0.01136 0.01007 0.000001000.00000 87 D41 -0.05790 0.04696 0.000001000.00000 88 D42 -0.05494 0.04974 0.000001000.00000 RFO step: Lambda0=1.328557063D-04 Lambda=-2.66459035D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03206260 RMS(Int)= 0.00076724 Iteration 2 RMS(Cart)= 0.00071979 RMS(Int)= 0.00033613 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00033613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62731 -0.00201 0.00000 -0.01421 -0.01425 2.61306 R2 2.02758 0.00045 0.00000 0.00174 0.00174 2.02932 R3 2.03295 0.00031 0.00000 -0.00116 -0.00116 2.03179 R4 2.60384 0.00157 0.00000 0.01522 0.01523 2.61908 R5 2.04516 -0.00479 0.00000 -0.00673 -0.00673 2.03843 R6 3.98241 0.00640 0.00000 -0.00917 -0.00922 3.97319 R7 2.03103 -0.00016 0.00000 -0.00095 -0.00095 2.03009 R8 2.03182 -0.00108 0.00000 -0.00067 -0.00067 2.03115 R9 2.61551 -0.00496 0.00000 -0.00262 -0.00266 2.61286 R10 2.03156 -0.00101 0.00000 -0.00134 -0.00134 2.03022 R11 2.02964 0.00022 0.00000 0.00104 0.00104 2.03068 R12 2.60397 0.00700 0.00000 0.01323 0.01330 2.61727 R13 2.04038 -0.00265 0.00000 -0.00188 -0.00188 2.03849 R14 2.02704 0.00085 0.00000 0.00267 0.00267 2.02972 R15 2.03135 0.00013 0.00000 -0.00015 -0.00015 2.03120 R16 3.98088 -0.00106 0.00000 -0.02587 -0.02583 3.95505 A1 2.11294 -0.00149 0.00000 -0.00477 -0.00521 2.10773 A2 2.01181 0.00352 0.00000 0.04703 0.04653 2.05834 A3 2.00262 -0.00067 0.00000 -0.00792 -0.00897 1.99365 A4 2.08669 0.00276 0.00000 0.00713 0.00698 2.09367 A5 2.06312 0.00000 0.00000 0.00220 0.00224 2.06536 A6 2.07415 -0.00274 0.00000 -0.00989 -0.00978 2.06437 A7 1.80934 0.00081 0.00000 0.00604 0.00605 1.81538 A8 2.09130 0.00062 0.00000 -0.00369 -0.00442 2.08687 A9 2.09259 -0.00251 0.00000 -0.03505 -0.03540 2.05719 A10 1.72819 0.00126 0.00000 0.03622 0.03628 1.76448 A11 1.60934 -0.00033 0.00000 0.01743 0.01753 1.62687 A12 1.98840 0.00101 0.00000 0.00986 0.00883 1.99723 A13 1.81839 -0.00255 0.00000 -0.00568 -0.00565 1.81274 A14 1.58701 0.00103 0.00000 0.02680 0.02683 1.61383 A15 1.71022 0.00460 0.00000 0.05279 0.05290 1.76312 A16 2.11383 -0.00113 0.00000 -0.02922 -0.02970 2.08414 A17 2.08337 -0.00106 0.00000 -0.01325 -0.01393 2.06944 A18 1.98969 0.00096 0.00000 0.01004 0.00816 1.99785 A19 2.13323 0.00294 0.00000 -0.00454 -0.00453 2.12871 A20 2.03087 0.00105 0.00000 0.02056 0.02049 2.05136 A21 2.06725 -0.00420 0.00000 -0.01893 -0.01892 2.04832 A22 2.10881 -0.00121 0.00000 -0.00483 -0.00469 2.10412 A23 2.05211 0.00082 0.00000 0.01186 0.01162 2.06373 A24 1.99984 -0.00004 0.00000 -0.00354 -0.00350 1.99633 A25 1.82616 -0.00099 0.00000 -0.00579 -0.00579 1.82037 A26 1.76409 0.00115 0.00000 -0.01654 -0.01660 1.74750 A27 1.63835 -0.00249 0.00000 -0.03746 -0.03702 1.60133 A28 1.80107 0.00137 0.00000 0.01474 0.01458 1.81565 A29 1.63319 -0.00175 0.00000 -0.03235 -0.03235 1.60084 A30 1.73979 0.00110 0.00000 0.00922 0.00904 1.74883 D1 3.11132 -0.00085 0.00000 -0.04954 -0.04966 3.06166 D2 0.33655 -0.00034 0.00000 -0.04578 -0.04588 0.29067 D3 -0.63157 0.00137 0.00000 0.00832 0.00868 -0.62289 D4 2.87684 0.00189 0.00000 0.01208 0.01246 2.88930 D5 -1.13382 0.00053 0.00000 -0.00938 -0.00917 -1.14299 D6 -3.03598 -0.00186 0.00000 -0.05674 -0.05648 -3.09246 D7 0.62361 -0.00025 0.00000 0.00300 0.00281 0.62641 D8 1.63864 0.00060 0.00000 -0.01060 -0.01043 1.62821 D9 -0.26352 -0.00180 0.00000 -0.05796 -0.05774 -0.32126 D10 -2.88712 -0.00019 0.00000 0.00177 0.00155 -2.88557 D11 0.03262 -0.00165 0.00000 0.01644 0.01644 0.04906 D12 2.17048 -0.00297 0.00000 -0.00687 -0.00738 2.16311 D13 -2.11609 -0.00146 0.00000 0.01192 0.01213 -2.10396 D14 2.19395 -0.00018 0.00000 0.02902 0.02907 2.22303 D15 -1.95137 -0.00150 0.00000 0.00570 0.00525 -1.94612 D16 0.04524 0.00001 0.00000 0.02450 0.02476 0.07000 D17 -2.08822 0.00092 0.00000 0.04659 0.04687 -2.04135 D18 0.04965 -0.00040 0.00000 0.02328 0.02305 0.07269 D19 2.04626 0.00112 0.00000 0.04207 0.04255 2.08881 D20 1.10204 -0.00179 0.00000 -0.02211 -0.02217 1.07987 D21 -1.69356 -0.00025 0.00000 -0.00925 -0.00918 -1.70274 D22 -0.64171 -0.00097 0.00000 -0.04057 -0.04036 -0.68208 D23 2.84587 0.00058 0.00000 -0.02771 -0.02737 2.81850 D24 2.98460 0.00169 0.00000 0.03316 0.03279 3.01739 D25 0.18899 0.00323 0.00000 0.04601 0.04578 0.23477 D26 0.69172 -0.00114 0.00000 -0.04318 -0.04319 0.64853 D27 -2.98893 -0.00200 0.00000 -0.03700 -0.03709 -3.02602 D28 -2.80274 -0.00169 0.00000 -0.04878 -0.04872 -2.85146 D29 -0.20020 -0.00254 0.00000 -0.04261 -0.04261 -0.24281 D30 1.14096 -0.00077 0.00000 -0.02130 -0.02141 1.11955 D31 -1.63381 -0.00026 0.00000 -0.01754 -0.01763 -1.65144 D32 -0.02665 -0.00201 0.00000 0.02690 0.02690 0.00024 D33 -2.17026 -0.00049 0.00000 0.03898 0.03901 -2.13125 D34 2.09376 -0.00024 0.00000 0.04831 0.04837 2.14214 D35 -2.23407 -0.00045 0.00000 0.04254 0.04268 -2.19140 D36 1.90550 0.00107 0.00000 0.05461 0.05479 1.96029 D37 -0.11366 0.00133 0.00000 0.06394 0.06415 -0.04950 D38 2.02195 0.00068 0.00000 0.06297 0.06284 2.08479 D39 -0.12166 0.00219 0.00000 0.07505 0.07495 -0.04671 D40 -2.14082 0.00245 0.00000 0.08438 0.08431 -2.05651 D41 -1.09522 0.00053 0.00000 -0.01162 -0.01157 -1.10679 D42 1.69351 -0.00001 0.00000 -0.01722 -0.01709 1.67641 Item Value Threshold Converged? Maximum Force 0.006997 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.107342 0.001800 NO RMS Displacement 0.032072 0.001200 NO Predicted change in Energy=-1.370374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855869 2.242295 -1.392961 2 6 0 -0.559488 0.946616 -1.774307 3 6 0 -0.657408 -0.085222 -0.854200 4 6 0 0.835334 0.350976 0.560741 5 6 0 1.362403 1.553159 0.126332 6 6 0 0.594867 2.703049 0.043488 7 1 0 -0.714596 3.061058 -2.073300 8 1 0 0.060139 0.798118 -2.644701 9 1 0 2.267826 1.518218 -0.459019 10 1 0 -0.156367 2.912531 0.782009 11 1 0 1.034029 3.576659 -0.402915 12 1 0 -1.651274 2.389407 -0.684654 13 1 0 -0.382156 -1.082241 -1.144472 14 1 0 -1.446654 -0.036027 -0.126227 15 1 0 0.132064 0.345976 1.372904 16 1 0 1.445157 -0.531340 0.494599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382769 0.000000 3 C 2.397287 1.385956 0.000000 4 C 3.202220 2.784379 2.102523 0.000000 5 C 2.775589 2.770196 2.779455 1.382663 0.000000 6 C 2.092921 2.778843 3.185670 2.420253 1.384998 7 H 1.073867 2.141102 3.374693 4.084728 3.380246 8 H 2.119333 1.078691 2.121569 3.328021 3.153506 9 H 3.339761 3.170238 3.359193 2.110545 1.078725 10 H 2.380970 3.249936 3.451775 2.755721 2.141136 11 H 2.516433 3.367067 4.058816 3.372409 2.117187 12 H 1.075179 2.112105 2.672135 3.448105 3.230984 13 H 3.367298 2.131760 1.074276 2.538531 3.406430 14 H 2.672900 2.113958 1.074837 2.414366 3.237298 15 H 3.496005 3.277797 2.401914 1.074347 2.127197 16 H 4.068250 3.369108 2.537530 1.074588 2.118397 6 7 8 9 10 6 C 0.000000 7 H 2.514688 0.000000 8 H 3.337822 2.459189 0.000000 9 H 2.110718 3.725734 3.188986 0.000000 10 H 1.074080 2.913155 4.032364 3.059570 0.000000 11 H 1.074865 2.472594 3.700588 2.400537 1.806144 12 H 2.381955 1.804665 3.050069 4.021097 2.158589 13 H 4.085859 4.259127 2.445826 3.775531 4.440779 14 H 3.420402 3.730809 3.051054 4.040271 3.344208 15 H 2.745419 4.468202 4.043607 3.048208 2.649444 16 H 3.374576 4.915685 3.679801 2.405589 3.808901 11 12 13 14 15 11 H 0.000000 12 H 2.949542 0.000000 13 H 4.925529 3.724841 0.000000 14 H 4.391110 2.497287 1.806805 0.000000 15 H 3.795311 3.404329 2.939627 2.210356 0.000000 16 H 4.224951 4.416932 2.515773 2.998888 1.807018 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077257 1.176919 0.167702 2 6 0 -1.382266 -0.033304 -0.427597 3 6 0 -1.022259 -1.219614 0.192030 4 6 0 1.079900 -1.189699 0.166752 5 6 0 1.387002 0.033162 -0.400749 6 6 0 1.014888 1.229573 0.189463 7 1 0 -1.284195 2.103507 -0.334098 8 1 0 -1.571492 -0.048287 -1.489455 9 1 0 1.615778 0.050389 -1.454795 10 1 0 1.033263 1.340473 1.257645 11 1 0 1.188041 2.140466 -0.354251 12 1 0 -1.122740 1.236275 1.240277 13 1 0 -1.221635 -2.155001 -0.297222 14 1 0 -1.069021 -1.260311 1.265078 15 1 0 1.140616 -1.306680 1.232984 16 1 0 1.291331 -2.083055 -0.391775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5434930 3.8334157 2.4127157 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6416255102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.601825097 A.U. after 14 cycles Convg = 0.5192D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002142220 0.000510709 -0.001046798 2 6 -0.002132182 -0.000996652 0.000244236 3 6 -0.001340437 -0.000379152 -0.005432194 4 6 0.002258297 -0.001142049 0.000430492 5 6 0.000513446 0.003345381 0.004084495 6 6 0.005712149 0.000966496 -0.001713338 7 1 -0.000465462 -0.001434595 -0.001909271 8 1 -0.000126464 0.000455227 0.002544896 9 1 -0.003460747 -0.000557664 -0.001842327 10 1 0.000783017 -0.002289521 0.000912236 11 1 0.000100080 0.001058941 0.002270321 12 1 0.000161656 0.000174680 -0.000507972 13 1 0.000294061 -0.000017626 0.000113103 14 1 0.001143389 -0.000108413 0.001186780 15 1 -0.001456552 0.000489548 -0.001232686 16 1 0.000157967 -0.000075311 0.001898028 ------------------------------------------------------------------- Cartesian Forces: Max 0.005712149 RMS 0.001860502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004951347 RMS 0.001041237 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20848 -0.00236 0.01317 0.01614 0.02032 Eigenvalues --- 0.02291 0.02499 0.02767 0.02900 0.03777 Eigenvalues --- 0.04291 0.04533 0.05164 0.05641 0.05718 Eigenvalues --- 0.05778 0.06387 0.06519 0.06757 0.07327 Eigenvalues --- 0.07925 0.08344 0.10252 0.12232 0.14701 Eigenvalues --- 0.16848 0.19785 0.29764 0.33536 0.36058 Eigenvalues --- 0.38051 0.38209 0.38235 0.38514 0.38743 Eigenvalues --- 0.38761 0.38919 0.38936 0.41242 0.42628 Eigenvalues --- 0.44345 0.513901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R1 1 0.57355 -0.56250 -0.23111 0.23012 -0.22305 R4 D24 D25 D1 D2 1 0.22298 0.10976 0.10644 -0.10194 -0.10016 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06382 -0.22305 0.00185 -0.20848 2 R2 0.00418 0.00206 0.00177 -0.00236 3 R3 0.00347 0.00285 -0.00033 0.01317 4 R4 -0.06340 0.22298 -0.00046 0.01614 5 R5 0.00000 -0.00275 -0.00014 0.02032 6 R6 0.57965 -0.56250 0.00012 0.02291 7 R7 -0.00418 -0.00195 -0.00021 0.02499 8 R8 -0.00347 -0.00363 -0.00002 0.02767 9 R9 -0.06548 0.23012 -0.00012 0.02900 10 R10 -0.00347 -0.00340 0.00133 0.03777 11 R11 -0.00417 -0.00193 0.00080 0.04291 12 R12 0.06511 -0.23111 -0.00121 0.04533 13 R13 0.00000 -0.00165 -0.00034 0.05164 14 R14 0.00347 0.00362 0.00030 0.05641 15 R15 0.00418 0.00186 0.00119 0.05718 16 R16 -0.57950 0.57355 0.00149 0.05778 17 A1 -0.04513 0.03164 -0.00095 0.06387 18 A2 -0.02252 0.03709 -0.00035 0.06519 19 A3 -0.01858 -0.00493 -0.00144 0.06757 20 A4 -0.00167 0.00475 -0.00037 0.07327 21 A5 -0.00937 0.00897 -0.00183 0.07925 22 A6 0.01108 -0.01337 -0.00031 0.08344 23 A7 -0.10728 0.08563 -0.00034 0.10252 24 A8 0.04769 -0.03564 0.00002 0.12232 25 A9 0.02413 -0.03531 -0.00066 0.14701 26 A10 -0.04613 0.00652 0.00025 0.16848 27 A11 -0.01102 0.02619 -0.00102 0.19785 28 A12 0.02097 0.00498 0.00034 0.29764 29 A13 -0.10904 0.09383 0.00267 0.33536 30 A14 -0.00732 0.01389 -0.00020 0.36058 31 A15 -0.04795 0.01627 0.00002 0.38051 32 A16 0.02288 -0.03634 -0.00032 0.38209 33 A17 0.04694 -0.03563 0.00000 0.38235 34 A18 0.01961 0.00464 -0.00033 0.38514 35 A19 0.00177 0.00509 -0.00024 0.38743 36 A20 0.00875 0.00133 -0.00008 0.38761 37 A21 -0.01049 -0.00504 -0.00037 0.38919 38 A22 -0.02065 0.03178 0.00030 0.38936 39 A23 -0.04595 0.03588 0.00079 0.41242 40 A24 -0.01800 -0.00642 -0.00051 0.42628 41 A25 0.10713 -0.08342 0.00565 0.44345 42 A26 0.04397 -0.00549 -0.00564 0.51390 43 A27 0.01116 -0.03326 0.000001000.00000 44 A28 0.10872 -0.09783 0.000001000.00000 45 A29 0.00581 -0.02187 0.000001000.00000 46 A30 0.04861 0.00163 0.000001000.00000 47 D1 0.16749 -0.10194 0.000001000.00000 48 D2 0.16504 -0.10016 0.000001000.00000 49 D3 -0.01227 0.02559 0.000001000.00000 50 D4 -0.01472 0.02737 0.000001000.00000 51 D5 0.05523 -0.04457 0.000001000.00000 52 D6 0.16555 -0.09590 0.000001000.00000 53 D7 -0.01239 0.02426 0.000001000.00000 54 D8 0.05339 -0.04168 0.000001000.00000 55 D9 0.16371 -0.09300 0.000001000.00000 56 D10 -0.01423 0.02716 0.000001000.00000 57 D11 -0.00013 0.00629 0.000001000.00000 58 D12 -0.00015 -0.00876 0.000001000.00000 59 D13 0.01154 0.00158 0.000001000.00000 60 D14 -0.01143 0.00472 0.000001000.00000 61 D15 -0.01146 -0.01033 0.000001000.00000 62 D16 0.00024 0.00002 0.000001000.00000 63 D17 0.00028 0.01728 0.000001000.00000 64 D18 0.00025 0.00223 0.000001000.00000 65 D19 0.01194 0.01258 0.000001000.00000 66 D20 -0.05411 0.04293 0.000001000.00000 67 D21 -0.05213 0.03962 0.000001000.00000 68 D22 0.01428 -0.01905 0.000001000.00000 69 D23 0.01625 -0.02236 0.000001000.00000 70 D24 -0.16496 0.10976 0.000001000.00000 71 D25 -0.16298 0.10644 0.000001000.00000 72 D26 0.01531 -0.03222 0.000001000.00000 73 D27 -0.16499 0.09238 0.000001000.00000 74 D28 0.01707 -0.02768 0.000001000.00000 75 D29 -0.16322 0.09693 0.000001000.00000 76 D30 0.05544 -0.04939 0.000001000.00000 77 D31 0.05300 -0.04761 0.000001000.00000 78 D32 0.00224 0.00204 0.000001000.00000 79 D33 0.00116 -0.00561 0.000001000.00000 80 D34 0.01262 0.00543 0.000001000.00000 81 D35 -0.01022 0.00294 0.000001000.00000 82 D36 -0.01130 -0.00470 0.000001000.00000 83 D37 0.00015 0.00633 0.000001000.00000 84 D38 0.00128 0.01565 0.000001000.00000 85 D39 0.00020 0.00801 0.000001000.00000 86 D40 0.01166 0.01904 0.000001000.00000 87 D41 -0.05461 0.04613 0.000001000.00000 88 D42 -0.05284 0.05067 0.000001000.00000 RFO step: Lambda0=1.634898874D-05 Lambda=-3.41324627D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08575547 RMS(Int)= 0.00656051 Iteration 2 RMS(Cart)= 0.00625805 RMS(Int)= 0.00093908 Iteration 3 RMS(Cart)= 0.00004258 RMS(Int)= 0.00093805 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 -0.00004 0.00000 0.01834 0.01803 2.63109 R2 2.02932 0.00005 0.00000 0.00207 0.00207 2.03138 R3 2.03179 -0.00043 0.00000 -0.00309 -0.00309 2.02870 R4 2.61908 -0.00173 0.00000 -0.02814 -0.02813 2.59094 R5 2.03843 -0.00219 0.00000 -0.01003 -0.01003 2.02840 R6 3.97319 0.00192 0.00000 0.02347 0.02358 3.99677 R7 2.03009 0.00006 0.00000 -0.00168 -0.00168 2.02841 R8 2.03115 -0.00004 0.00000 0.00044 0.00044 2.03159 R9 2.61286 0.00093 0.00000 0.00947 0.00956 2.62242 R10 2.03022 0.00002 0.00000 -0.00034 -0.00034 2.02988 R11 2.03068 0.00003 0.00000 0.00053 0.00053 2.03121 R12 2.61727 -0.00263 0.00000 -0.01037 -0.01011 2.60716 R13 2.03849 -0.00189 0.00000 -0.00823 -0.00823 2.03027 R14 2.02972 -0.00037 0.00000 0.00064 0.00064 2.03036 R15 2.03120 -0.00004 0.00000 -0.00181 -0.00181 2.02939 R16 3.95505 0.00495 0.00000 0.04672 0.04657 4.00162 A1 2.10773 -0.00092 0.00000 -0.05534 -0.05526 2.05247 A2 2.05834 -0.00003 0.00000 0.00812 0.00796 2.06630 A3 1.99365 0.00034 0.00000 0.00764 0.00515 1.99880 A4 2.09367 0.00164 0.00000 0.01941 0.01821 2.11188 A5 2.06536 -0.00086 0.00000 -0.01057 -0.01034 2.05502 A6 2.06437 -0.00088 0.00000 -0.00493 -0.00432 2.06005 A7 1.81538 0.00022 0.00000 -0.02197 -0.02352 1.79187 A8 2.08687 0.00032 0.00000 0.05047 0.04905 2.13592 A9 2.05719 0.00025 0.00000 -0.00869 -0.00886 2.04833 A10 1.76448 0.00007 0.00000 -0.06123 -0.05877 1.70570 A11 1.62687 -0.00142 0.00000 0.01056 0.01049 1.63736 A12 1.99723 0.00000 0.00000 -0.00274 -0.00365 1.99358 A13 1.81274 -0.00010 0.00000 0.01460 0.01227 1.82500 A14 1.61383 -0.00066 0.00000 -0.04649 -0.04593 1.56791 A15 1.76312 0.00051 0.00000 0.02863 0.02964 1.79276 A16 2.08414 0.00009 0.00000 0.00668 0.00664 2.09078 A17 2.06944 0.00010 0.00000 0.00017 0.00028 2.06972 A18 1.99785 -0.00007 0.00000 -0.00626 -0.00602 1.99183 A19 2.12871 0.00182 0.00000 -0.01847 -0.02018 2.10853 A20 2.05136 -0.00108 0.00000 0.00833 0.00908 2.06044 A21 2.04832 -0.00097 0.00000 0.00796 0.00867 2.05699 A22 2.10412 -0.00150 0.00000 -0.07632 -0.07626 2.02787 A23 2.06373 0.00052 0.00000 0.03888 0.03914 2.10287 A24 1.99633 0.00023 0.00000 0.00440 0.00267 1.99900 A25 1.82037 -0.00046 0.00000 -0.00312 -0.00652 1.81385 A26 1.74750 0.00146 0.00000 0.06075 0.06246 1.80996 A27 1.60133 0.00030 0.00000 0.02472 0.02574 1.62707 A28 1.81565 -0.00045 0.00000 -0.01365 -0.01637 1.79928 A29 1.60084 0.00037 0.00000 0.05790 0.05857 1.65941 A30 1.74883 0.00156 0.00000 0.01909 0.02017 1.76900 D1 3.06166 0.00080 0.00000 -0.00810 -0.00951 3.05215 D2 0.29067 0.00127 0.00000 -0.01857 -0.01922 0.27145 D3 -0.62289 -0.00032 0.00000 -0.08523 -0.08478 -0.70767 D4 2.88930 0.00015 0.00000 -0.09569 -0.09449 2.79481 D5 -1.14299 0.00090 0.00000 -0.05532 -0.05421 -1.19720 D6 -3.09246 0.00050 0.00000 0.01196 0.01373 -3.07872 D7 0.62641 -0.00057 0.00000 -0.05887 -0.05854 0.56787 D8 1.62821 0.00043 0.00000 -0.04605 -0.04571 1.58249 D9 -0.32126 0.00003 0.00000 0.02124 0.02223 -0.29903 D10 -2.88557 -0.00104 0.00000 -0.04959 -0.05004 -2.93562 D11 0.04906 -0.00041 0.00000 0.10107 0.10106 0.15013 D12 2.16311 -0.00054 0.00000 0.09637 0.09604 2.25915 D13 -2.10396 -0.00070 0.00000 0.08298 0.08233 -2.02163 D14 2.22303 0.00007 0.00000 0.12122 0.12206 2.34509 D15 -1.94612 -0.00007 0.00000 0.11652 0.11704 -1.82908 D16 0.07000 -0.00022 0.00000 0.10312 0.10332 0.17333 D17 -2.04135 -0.00027 0.00000 0.11138 0.11194 -1.92941 D18 0.07269 -0.00040 0.00000 0.10669 0.10691 0.17961 D19 2.08881 -0.00056 0.00000 0.09329 0.09320 2.18201 D20 1.07987 0.00003 0.00000 -0.03210 -0.03302 1.04685 D21 -1.70274 0.00097 0.00000 -0.02712 -0.02747 -1.73021 D22 -0.68208 0.00086 0.00000 0.01235 0.01229 -0.66978 D23 2.81850 0.00180 0.00000 0.01732 0.01784 2.83634 D24 3.01739 0.00064 0.00000 0.01319 0.01245 3.02983 D25 0.23477 0.00159 0.00000 0.01816 0.01800 0.25277 D26 0.64853 0.00075 0.00000 -0.03808 -0.03831 0.61021 D27 -3.02602 -0.00071 0.00000 -0.10419 -0.10330 -3.12932 D28 -2.85146 -0.00021 0.00000 -0.04296 -0.04376 -2.89521 D29 -0.24281 -0.00168 0.00000 -0.10907 -0.10874 -0.35156 D30 1.11955 -0.00024 0.00000 -0.05491 -0.05519 1.06436 D31 -1.65144 0.00023 0.00000 -0.06537 -0.06490 -1.71634 D32 0.00024 -0.00055 0.00000 0.14403 0.14377 0.14401 D33 -2.13125 0.00099 0.00000 0.20850 0.20889 -1.92237 D34 2.14214 0.00049 0.00000 0.18943 0.18890 2.33103 D35 -2.19140 0.00001 0.00000 0.17978 0.18017 -2.01123 D36 1.96029 0.00156 0.00000 0.24425 0.24529 2.20558 D37 -0.04950 0.00106 0.00000 0.22518 0.22530 0.17579 D38 2.08479 -0.00057 0.00000 0.15964 0.15896 2.24375 D39 -0.04671 0.00098 0.00000 0.22411 0.22408 0.17737 D40 -2.05651 0.00048 0.00000 0.20504 0.20409 -1.85242 D41 -1.10679 0.00115 0.00000 -0.07191 -0.07111 -1.17790 D42 1.67641 0.00018 0.00000 -0.07680 -0.07656 1.59986 Item Value Threshold Converged? Maximum Force 0.004951 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.308381 0.001800 NO RMS Displacement 0.088465 0.001200 NO Predicted change in Energy=-2.203482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826416 2.256612 -1.441633 2 6 0 -0.566665 0.926963 -1.762712 3 6 0 -0.702557 -0.065192 -0.826233 4 6 0 0.878760 0.345187 0.516994 5 6 0 1.375834 1.573892 0.105920 6 6 0 0.569150 2.693017 0.090042 7 1 0 -0.621913 2.999114 -2.191574 8 1 0 0.049544 0.730997 -2.619470 9 1 0 2.258545 1.582596 -0.506468 10 1 0 -0.165112 2.759384 0.871598 11 1 0 0.956149 3.638936 -0.239727 12 1 0 -1.671813 2.475151 -0.817101 13 1 0 -0.454307 -1.088787 -1.033080 14 1 0 -1.465439 0.061429 -0.079404 15 1 0 0.189012 0.296449 1.339004 16 1 0 1.505233 -0.522515 0.417160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392311 0.000000 3 C 2.405167 1.371069 0.000000 4 C 3.224498 2.761300 2.115002 0.000000 5 C 2.776856 2.771932 2.806281 1.387724 0.000000 6 C 2.117565 2.800308 3.172462 2.406336 1.379649 7 H 1.074962 2.116787 3.355686 4.078196 3.361656 8 H 2.117099 1.073383 2.101255 3.267086 3.145993 9 H 3.293298 3.160667 3.403759 2.117182 1.074371 10 H 2.457873 3.233976 3.339117 2.654008 2.089537 11 H 2.555961 3.463127 4.100715 3.380444 2.135419 12 H 1.073543 2.124245 2.718985 3.580779 3.309439 13 H 3.390734 2.146680 1.073388 2.497214 3.425872 14 H 2.661361 2.095344 1.075069 2.435462 3.224084 15 H 3.550391 3.254111 2.369374 1.074165 2.135627 16 H 4.076180 3.338501 2.574783 1.074869 2.123332 6 7 8 9 10 6 C 0.000000 7 H 2.591929 0.000000 8 H 3.385405 2.403810 0.000000 9 H 2.107822 3.625347 3.173276 0.000000 10 H 1.074419 3.106309 4.043264 3.026220 0.000000 11 H 1.073908 2.590243 3.865387 2.448657 1.807175 12 H 2.427404 1.807208 3.041986 4.042383 2.280930 13 H 4.075649 4.252192 2.466195 3.843589 4.303469 14 H 3.330693 3.715210 3.032397 4.045291 3.142326 15 H 2.729094 4.519622 3.984696 3.056617 2.531782 16 H 3.364953 4.871562 3.593250 2.419103 3.710448 11 12 13 14 15 11 H 0.000000 12 H 2.931543 0.000000 13 H 4.997016 3.772350 0.000000 14 H 4.323002 2.532359 1.804129 0.000000 15 H 3.775330 3.585834 2.821263 2.191877 0.000000 16 H 4.248608 4.539055 2.502730 3.067973 1.803590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095661 -1.187760 0.111141 2 6 0 1.379709 0.067263 -0.420616 3 6 0 1.022150 1.212681 0.242708 4 6 0 -1.088659 1.184187 0.112688 5 6 0 -1.389085 -0.064378 -0.413246 6 6 0 -1.017335 -1.217339 0.246992 7 1 0 1.324104 -2.047581 -0.492235 8 1 0 1.565492 0.132480 -1.475785 9 1 0 -1.596646 -0.132950 -1.465145 10 1 0 -1.044151 -1.178704 1.320381 11 1 0 -1.242598 -2.180870 -0.170311 12 1 0 1.226093 -1.336488 1.166300 13 1 0 1.179174 2.190077 -0.172264 14 1 0 1.027995 1.183586 1.317367 15 1 0 -1.153025 1.346414 1.172579 16 1 0 -1.301087 2.056113 -0.478887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5557313 3.7958425 2.4071340 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4406443419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.600886652 A.U. after 14 cycles Convg = 0.5620D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000858596 -0.004609129 -0.003375913 2 6 -0.002822011 0.005034971 -0.003452577 3 6 -0.003363781 -0.004453456 0.003347943 4 6 0.007372529 0.005123511 0.002357224 5 6 0.000285370 -0.008442853 0.003785712 6 6 -0.002382421 0.002245324 0.001227439 7 1 0.000135205 0.001910174 0.001977574 8 1 0.002871815 0.000165530 -0.000602795 9 1 0.000218515 -0.001281069 -0.001929056 10 1 -0.004502356 0.002257691 -0.002576307 11 1 0.000258676 -0.000516864 -0.001274245 12 1 0.001242659 0.001127215 0.003069718 13 1 -0.000869736 0.000709765 -0.004437017 14 1 0.001517349 -0.000736498 0.002166452 15 1 -0.000128224 0.001869481 -0.000216544 16 1 -0.000692184 -0.000403790 -0.000067608 ------------------------------------------------------------------- Cartesian Forces: Max 0.008442853 RMS 0.002906774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005792981 RMS 0.001739526 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 14 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20844 0.00235 0.01236 0.01526 0.02038 Eigenvalues --- 0.02290 0.02679 0.02760 0.03047 0.04038 Eigenvalues --- 0.04178 0.04506 0.05138 0.05634 0.05716 Eigenvalues --- 0.05884 0.06468 0.06519 0.06788 0.07339 Eigenvalues --- 0.07861 0.08610 0.10290 0.12239 0.14654 Eigenvalues --- 0.16956 0.19867 0.29763 0.32912 0.36055 Eigenvalues --- 0.38051 0.38209 0.38234 0.38515 0.38743 Eigenvalues --- 0.38760 0.38922 0.38935 0.41167 0.42647 Eigenvalues --- 0.43203 0.504971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R4 1 0.56977 -0.56437 -0.23056 0.22953 0.22418 R1 D24 D25 D29 A28 1 -0.22332 0.11077 0.10649 0.10270 -0.09862 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06508 -0.22332 -0.00528 -0.20844 2 R2 0.00421 0.00194 -0.00070 0.00235 3 R3 0.00352 0.00297 -0.00271 0.01236 4 R4 -0.06322 0.22418 -0.00042 0.01526 5 R5 0.00003 -0.00193 0.00016 0.02038 6 R6 0.58101 -0.56437 -0.00046 0.02290 7 R7 -0.00413 -0.00195 0.00003 0.02679 8 R8 -0.00344 -0.00371 -0.00008 0.02760 9 R9 -0.06553 0.22953 -0.00017 0.03047 10 R10 -0.00343 -0.00337 -0.00151 0.04038 11 R11 -0.00414 -0.00192 -0.00405 0.04178 12 R12 0.06478 -0.23056 0.00130 0.04506 13 R13 0.00002 -0.00095 0.00138 0.05138 14 R14 0.00351 0.00348 -0.00060 0.05634 15 R15 0.00422 0.00199 0.00187 0.05716 16 R16 -0.57719 0.56977 -0.00424 0.05884 17 A1 -0.04891 0.03726 0.00307 0.06468 18 A2 -0.02780 0.03943 0.00151 0.06519 19 A3 -0.02349 -0.00090 -0.00504 0.06788 20 A4 -0.00664 0.00872 0.00077 0.07339 21 A5 -0.00690 0.00729 0.00326 0.07861 22 A6 0.01392 -0.01516 0.00451 0.08610 23 A7 -0.10934 0.08776 0.00173 0.10290 24 A8 0.04248 -0.03307 0.00054 0.12239 25 A9 0.01961 -0.03173 -0.00116 0.14654 26 A10 -0.04275 0.00417 0.00026 0.16956 27 A11 -0.00860 0.02534 -0.00036 0.19867 28 A12 0.01748 0.00784 0.00029 0.29763 29 A13 -0.10902 0.09157 0.00551 0.32912 30 A14 -0.00814 0.01788 0.00060 0.36055 31 A15 -0.04577 0.01392 -0.00030 0.38051 32 A16 0.02180 -0.03581 0.00083 0.38209 33 A17 0.04810 -0.03617 -0.00008 0.38234 34 A18 0.01879 0.00503 0.00086 0.38515 35 A19 0.00710 -0.00044 0.00064 0.38743 36 A20 0.00657 0.00394 0.00011 0.38760 37 A21 -0.01323 -0.00197 0.00127 0.38922 38 A22 -0.02329 0.03703 -0.00057 0.38935 39 A23 -0.05106 0.03696 -0.00271 0.41167 40 A24 -0.02267 -0.00362 0.00640 0.42647 41 A25 0.10526 -0.08246 -0.00543 0.43203 42 A26 0.04757 -0.01008 0.00004 0.50497 43 A27 0.01329 -0.03403 0.000001000.00000 44 A28 0.10763 -0.09862 0.000001000.00000 45 A29 0.01176 -0.02709 0.000001000.00000 46 A30 0.04646 0.00407 0.000001000.00000 47 D1 0.16685 -0.09687 0.000001000.00000 48 D2 0.16284 -0.09636 0.000001000.00000 49 D3 -0.00821 0.02899 0.000001000.00000 50 D4 -0.01222 0.02950 0.000001000.00000 51 D5 0.05035 -0.04192 0.000001000.00000 52 D6 0.16639 -0.09742 0.000001000.00000 53 D7 -0.01576 0.02748 0.000001000.00000 54 D8 0.05019 -0.03793 0.000001000.00000 55 D9 0.16623 -0.09343 0.000001000.00000 56 D10 -0.01591 0.03147 0.000001000.00000 57 D11 -0.00776 0.00763 0.000001000.00000 58 D12 -0.00399 -0.01050 0.000001000.00000 59 D13 0.00874 0.00051 0.000001000.00000 60 D14 -0.01405 0.00247 0.000001000.00000 61 D15 -0.01027 -0.01565 0.000001000.00000 62 D16 0.00246 -0.00465 0.000001000.00000 63 D17 -0.00367 0.01561 0.000001000.00000 64 D18 0.00011 -0.00251 0.000001000.00000 65 D19 0.01284 0.00849 0.000001000.00000 66 D20 -0.05410 0.04736 0.000001000.00000 67 D21 -0.05267 0.04307 0.000001000.00000 68 D22 0.01538 -0.01822 0.000001000.00000 69 D23 0.01681 -0.02251 0.000001000.00000 70 D24 -0.16356 0.11077 0.000001000.00000 71 D25 -0.16212 0.10649 0.000001000.00000 72 D26 0.01063 -0.02492 0.000001000.00000 73 D27 -0.16665 0.09722 0.000001000.00000 74 D28 0.01320 -0.01944 0.000001000.00000 75 D29 -0.16408 0.10270 0.000001000.00000 76 D30 0.06093 -0.04695 0.000001000.00000 77 D31 0.05692 -0.04644 0.000001000.00000 78 D32 0.00554 -0.00652 0.000001000.00000 79 D33 0.00194 -0.01464 0.000001000.00000 80 D34 0.01313 -0.00443 0.000001000.00000 81 D35 -0.00920 -0.00626 0.000001000.00000 82 D36 -0.01279 -0.01437 0.000001000.00000 83 D37 -0.00161 -0.00417 0.000001000.00000 84 D38 0.00268 0.00672 0.000001000.00000 85 D39 -0.00091 -0.00140 0.000001000.00000 86 D40 0.01027 0.00881 0.000001000.00000 87 D41 -0.05475 0.04860 0.000001000.00000 88 D42 -0.05219 0.05407 0.000001000.00000 RFO step: Lambda0=1.335509313D-04 Lambda=-2.68090881D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02934711 RMS(Int)= 0.00098988 Iteration 2 RMS(Cart)= 0.00087074 RMS(Int)= 0.00045583 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00045583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63109 -0.00199 0.00000 -0.02056 -0.02061 2.61047 R2 2.03138 -0.00003 0.00000 -0.00133 -0.00133 2.03005 R3 2.02870 0.00104 0.00000 0.00157 0.00157 2.03027 R4 2.59094 0.00480 0.00000 0.02237 0.02228 2.61323 R5 2.02840 0.00210 0.00000 0.00755 0.00755 2.03595 R6 3.99677 0.00494 0.00000 0.03142 0.03147 4.02824 R7 2.02841 -0.00002 0.00000 0.00029 0.00029 2.02870 R8 2.03159 0.00034 0.00000 -0.00034 -0.00034 2.03124 R9 2.62242 -0.00577 0.00000 -0.01365 -0.01354 2.60888 R10 2.02988 -0.00017 0.00000 -0.00117 -0.00117 2.02871 R11 2.03121 -0.00007 0.00000 -0.00128 -0.00128 2.02993 R12 2.60716 0.00579 0.00000 0.00307 0.00310 2.61026 R13 2.03027 0.00127 0.00000 0.00446 0.00446 2.03473 R14 2.03036 0.00134 0.00000 0.00005 0.00005 2.03040 R15 2.02939 0.00003 0.00000 -0.00037 -0.00037 2.02903 R16 4.00162 -0.00350 0.00000 0.01940 0.01936 4.02098 A1 2.05247 0.00029 0.00000 0.03486 0.03428 2.08675 A2 2.06630 0.00168 0.00000 0.00767 0.00693 2.07323 A3 1.99880 -0.00022 0.00000 0.00019 -0.00141 1.99739 A4 2.11188 0.00054 0.00000 -0.00109 -0.00122 2.11066 A5 2.05502 -0.00024 0.00000 0.00991 0.00991 2.06493 A6 2.06005 -0.00057 0.00000 -0.00349 -0.00350 2.05655 A7 1.79187 -0.00060 0.00000 0.00364 0.00360 1.79547 A8 2.13592 -0.00215 0.00000 -0.02916 -0.02940 2.10652 A9 2.04833 0.00132 0.00000 0.01057 0.01049 2.05882 A10 1.70570 0.00279 0.00000 0.04095 0.04136 1.74707 A11 1.63736 -0.00167 0.00000 -0.03211 -0.03200 1.60536 A12 1.99358 0.00061 0.00000 0.01249 0.01280 2.00638 A13 1.82500 -0.00050 0.00000 -0.01833 -0.01821 1.80679 A14 1.56791 -0.00052 0.00000 -0.00231 -0.00237 1.56554 A15 1.79276 0.00065 0.00000 -0.01707 -0.01697 1.77579 A16 2.09078 -0.00015 0.00000 0.00427 0.00405 2.09483 A17 2.06972 -0.00007 0.00000 0.01091 0.01051 2.08022 A18 1.99183 0.00044 0.00000 0.00514 0.00495 1.99678 A19 2.10853 0.00154 0.00000 0.01801 0.01787 2.12640 A20 2.06044 -0.00120 0.00000 -0.00463 -0.00457 2.05587 A21 2.05699 -0.00052 0.00000 -0.00909 -0.00911 2.04788 A22 2.02787 0.00228 0.00000 0.05544 0.05441 2.08227 A23 2.10287 -0.00016 0.00000 -0.00465 -0.00565 2.09722 A24 1.99900 -0.00030 0.00000 0.00307 0.00028 1.99928 A25 1.81385 0.00119 0.00000 -0.00691 -0.00708 1.80677 A26 1.80996 -0.00094 0.00000 -0.03152 -0.03111 1.77885 A27 1.62707 -0.00331 0.00000 -0.03666 -0.03660 1.59047 A28 1.79928 0.00056 0.00000 0.00053 0.00063 1.79991 A29 1.65941 -0.00261 0.00000 -0.06061 -0.06004 1.59937 A30 1.76900 -0.00120 0.00000 -0.03439 -0.03446 1.73454 D1 3.05215 -0.00191 0.00000 -0.00819 -0.00859 3.04356 D2 0.27145 -0.00097 0.00000 -0.02402 -0.02439 0.24705 D3 -0.70767 0.00092 0.00000 0.06305 0.06333 -0.64434 D4 2.79481 0.00186 0.00000 0.04723 0.04753 2.84234 D5 -1.19720 0.00105 0.00000 -0.00419 -0.00414 -1.20134 D6 -3.07872 -0.00108 0.00000 -0.04578 -0.04549 -3.12422 D7 0.56787 -0.00082 0.00000 -0.03629 -0.03626 0.53161 D8 1.58249 0.00018 0.00000 0.01436 0.01427 1.59676 D9 -0.29903 -0.00196 0.00000 -0.02723 -0.02709 -0.32611 D10 -2.93562 -0.00169 0.00000 -0.01775 -0.01785 -2.95347 D11 0.15013 -0.00003 0.00000 -0.01484 -0.01483 0.13530 D12 2.25915 -0.00042 0.00000 -0.01386 -0.01394 2.24521 D13 -2.02163 -0.00003 0.00000 -0.01085 -0.01104 -2.03267 D14 2.34509 -0.00150 0.00000 -0.02969 -0.02935 2.31573 D15 -1.82908 -0.00189 0.00000 -0.02870 -0.02846 -1.85754 D16 0.17333 -0.00150 0.00000 -0.02569 -0.02556 0.14777 D17 -1.92941 -0.00079 0.00000 -0.01717 -0.01721 -1.94662 D18 0.17961 -0.00118 0.00000 -0.01618 -0.01631 0.16329 D19 2.18201 -0.00079 0.00000 -0.01318 -0.01341 2.16860 D20 1.04685 -0.00170 0.00000 0.01236 0.01228 1.05913 D21 -1.73021 -0.00103 0.00000 0.00124 0.00115 -1.72906 D22 -0.66978 -0.00072 0.00000 0.02497 0.02500 -0.64478 D23 2.83634 -0.00004 0.00000 0.01385 0.01387 2.85021 D24 3.02983 -0.00127 0.00000 -0.01631 -0.01643 3.01340 D25 0.25277 -0.00060 0.00000 -0.02743 -0.02756 0.22521 D26 0.61021 -0.00238 0.00000 -0.05295 -0.05357 0.55664 D27 -3.12932 0.00074 0.00000 0.04341 0.04370 -3.08562 D28 -2.89521 -0.00319 0.00000 -0.04097 -0.04161 -2.93682 D29 -0.35156 -0.00007 0.00000 0.05539 0.05566 -0.29589 D30 1.06436 -0.00170 0.00000 0.01793 0.01793 1.08229 D31 -1.71634 -0.00076 0.00000 0.00211 0.00213 -1.71421 D32 0.14401 -0.00039 0.00000 -0.03269 -0.03283 0.11118 D33 -1.92237 -0.00209 0.00000 -0.07217 -0.07182 -1.99419 D34 2.33103 -0.00085 0.00000 -0.05230 -0.05292 2.27811 D35 -2.01123 -0.00082 0.00000 -0.05436 -0.05413 -2.06536 D36 2.20558 -0.00253 0.00000 -0.09384 -0.09312 2.11246 D37 0.17579 -0.00128 0.00000 -0.07397 -0.07422 0.10157 D38 2.24375 0.00057 0.00000 -0.03781 -0.03804 2.20571 D39 0.17737 -0.00113 0.00000 -0.07730 -0.07703 0.10034 D40 -1.85242 0.00011 0.00000 -0.05742 -0.05813 -1.91054 D41 -1.17790 -0.00044 0.00000 -0.00173 -0.00154 -1.17945 D42 1.59986 -0.00125 0.00000 0.01025 0.01042 1.61028 Item Value Threshold Converged? Maximum Force 0.005793 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.103256 0.001800 NO RMS Displacement 0.029359 0.001200 NO Predicted change in Energy=-1.385121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836188 2.251681 -1.440579 2 6 0 -0.559432 0.938137 -1.766584 3 6 0 -0.693775 -0.070192 -0.829819 4 6 0 0.885091 0.342305 0.541668 5 6 0 1.370365 1.563183 0.117513 6 6 0 0.575961 2.692810 0.088740 7 1 0 -0.638386 3.028291 -2.155965 8 1 0 0.056497 0.744613 -2.629095 9 1 0 2.256469 1.566175 -0.494177 10 1 0 -0.203997 2.805975 0.819006 11 1 0 0.965910 3.616948 -0.294367 12 1 0 -1.653659 2.458301 -0.774751 13 1 0 -0.462443 -1.087547 -1.082746 14 1 0 -1.439476 0.048650 -0.064844 15 1 0 0.184372 0.295488 1.353645 16 1 0 1.500695 -0.531586 0.435673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381402 0.000000 3 C 2.405079 1.382861 0.000000 4 C 3.246201 2.787416 2.131654 0.000000 5 C 2.787572 2.768505 2.797504 1.380559 0.000000 6 C 2.127810 2.794677 3.176502 2.413623 1.381290 7 H 1.074256 2.127579 3.370805 4.100332 3.369024 8 H 2.116768 1.077379 2.112867 3.301841 3.152802 9 H 3.306074 3.153213 3.390324 2.109860 1.076733 10 H 2.410940 3.209428 3.351245 2.707895 2.124909 11 H 2.534820 3.416156 4.078758 3.380646 2.133349 12 H 1.074374 2.119426 2.705123 3.557478 3.277513 13 H 3.379079 2.140196 1.073544 2.549322 3.438921 14 H 2.666449 2.112246 1.074887 2.420269 3.197229 15 H 3.560327 3.271402 2.381676 1.073548 2.131116 16 H 4.089978 3.354720 2.574889 1.074193 2.122798 6 7 8 9 10 6 C 0.000000 7 H 2.574080 0.000000 8 H 3.384071 2.433494 0.000000 9 H 2.105518 3.644106 3.173754 0.000000 10 H 1.074444 3.014726 4.025725 3.052122 0.000000 11 H 1.073714 2.527020 3.811599 2.431283 1.807197 12 H 2.402461 1.806494 3.049582 4.020412 2.182306 13 H 4.091670 4.257097 2.453020 3.844625 4.340849 14 H 3.328236 3.727304 3.049210 4.018360 3.148085 15 H 2.738700 4.523550 4.010023 3.053306 2.595999 16 H 3.372273 4.895404 3.620386 2.415867 3.767258 11 12 13 14 15 11 H 0.000000 12 H 2.904372 0.000000 13 H 4.979358 3.753252 0.000000 14 H 4.309445 2.521162 1.811536 0.000000 15 H 3.789306 3.547702 2.875266 2.170236 0.000000 16 H 4.246091 4.511596 2.543344 3.038387 1.805389 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175978 1.115383 0.120941 2 6 0 -1.373735 -0.138820 -0.423246 3 6 0 -0.944820 -1.275755 0.236841 4 6 0 1.177959 -1.119970 0.120711 5 6 0 1.380762 0.138940 -0.408401 6 6 0 0.942383 1.279363 0.235977 7 1 0 -1.435387 1.987700 -0.449844 8 1 0 -1.562943 -0.212690 -1.481305 9 1 0 1.581999 0.213623 -1.463522 10 1 0 0.913423 1.298426 1.309862 11 1 0 1.068718 2.241277 -0.224047 12 1 0 -1.264440 1.237643 1.184663 13 1 0 -1.086281 -2.247515 -0.196942 14 1 0 -0.924692 -1.257307 1.311381 15 1 0 1.241581 -1.273538 1.181312 16 1 0 1.428596 -1.982468 -0.468499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5432664 3.7852775 2.3981296 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2306383807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.602000563 A.U. after 14 cycles Convg = 0.5058D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059973 0.001180435 -0.000115085 2 6 -0.003721242 -0.005089704 -0.000494621 3 6 0.000295938 0.002125555 -0.003123154 4 6 -0.000682126 -0.001934592 -0.000577524 5 6 0.001609599 0.002925287 0.003668851 6 6 -0.000385154 0.000833061 -0.002185668 7 1 -0.000268895 -0.000234977 -0.000242080 8 1 0.000485378 0.000748485 0.001572512 9 1 -0.001217499 -0.000704003 -0.000966593 10 1 0.001040491 -0.000520477 0.000852279 11 1 0.001371556 -0.000072261 0.000971575 12 1 0.000568636 -0.000076040 0.000407740 13 1 0.000252584 0.000272446 -0.000829235 14 1 -0.000170504 -0.001213642 -0.000438536 15 1 0.000381823 0.001602179 0.000478388 16 1 0.000499389 0.000158248 0.001021149 ------------------------------------------------------------------- Cartesian Forces: Max 0.005089704 RMS 0.001507538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003227649 RMS 0.000781319 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20805 0.00085 0.01355 0.01611 0.02035 Eigenvalues --- 0.02305 0.02674 0.02779 0.03081 0.04038 Eigenvalues --- 0.04469 0.04542 0.05116 0.05649 0.05697 Eigenvalues --- 0.06027 0.06526 0.06599 0.07034 0.07362 Eigenvalues --- 0.07912 0.08783 0.10367 0.12324 0.14687 Eigenvalues --- 0.17002 0.19886 0.29821 0.32938 0.36057 Eigenvalues --- 0.38052 0.38210 0.38235 0.38519 0.38745 Eigenvalues --- 0.38759 0.38926 0.38936 0.41216 0.42696 Eigenvalues --- 0.43700 0.505921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R4 1 0.56794 -0.56671 -0.23188 0.23119 -0.22190 R1 D24 D25 D1 D29 1 0.22118 -0.11257 -0.11107 0.09981 -0.09944 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06480 0.22118 0.00093 -0.20805 2 R2 0.00418 -0.00196 -0.00148 0.00085 3 R3 0.00347 -0.00288 0.00004 0.01355 4 R4 -0.06363 -0.22190 -0.00045 0.01611 5 R5 0.00000 0.00261 0.00000 0.02035 6 R6 0.57919 0.56794 -0.00040 0.02305 7 R7 -0.00417 0.00189 0.00017 0.02674 8 R8 -0.00347 0.00384 0.00040 0.02779 9 R9 -0.06562 -0.23188 -0.00030 0.03081 10 R10 -0.00347 0.00321 -0.00084 0.04038 11 R11 -0.00417 0.00179 0.00027 0.04469 12 R12 0.06470 0.23119 0.00151 0.04542 13 R13 0.00000 0.00109 0.00093 0.05116 14 R14 0.00347 -0.00342 0.00000 0.05649 15 R15 0.00418 -0.00215 0.00045 0.05697 16 R16 -0.57896 -0.56671 0.00076 0.06027 17 A1 -0.04508 -0.03269 -0.00030 0.06526 18 A2 -0.02296 -0.03574 0.00084 0.06599 19 A3 -0.01901 0.00456 -0.00124 0.07034 20 A4 -0.00731 -0.00860 0.00105 0.07362 21 A5 -0.00679 -0.00573 -0.00048 0.07912 22 A6 0.01408 0.01477 -0.00115 0.08783 23 A7 -0.10834 -0.08877 -0.00090 0.10367 24 A8 0.04588 0.03520 -0.00037 0.12324 25 A9 0.01834 0.03109 -0.00034 0.14687 26 A10 -0.04505 -0.00471 0.00184 0.17002 27 A11 -0.00964 -0.02819 -0.00114 0.19886 28 A12 0.01795 -0.00584 -0.00091 0.29821 29 A13 -0.10789 -0.09429 0.00237 0.32938 30 A14 -0.00814 -0.01994 -0.00031 0.36057 31 A15 -0.04587 -0.01437 0.00012 0.38052 32 A16 0.01998 0.03576 0.00002 0.38210 33 A17 0.04464 0.03552 -0.00006 0.38235 34 A18 0.01703 -0.00666 -0.00029 0.38519 35 A19 0.00726 0.00203 -0.00021 0.38745 36 A20 0.00637 -0.00345 0.00006 0.38759 37 A21 -0.01353 0.00091 -0.00027 0.38926 38 A22 -0.01728 -0.02887 -0.00011 0.38936 39 A23 -0.04522 -0.03230 0.00108 0.41216 40 A24 -0.01677 0.00712 -0.00033 0.42696 41 A25 0.10680 0.08135 0.00441 0.43700 42 A26 0.04517 0.00840 -0.00266 0.50592 43 A27 0.01099 0.03119 0.000001000.00000 44 A28 0.10873 0.09867 0.000001000.00000 45 A29 0.00696 0.01908 0.000001000.00000 46 A30 0.04639 -0.00703 0.000001000.00000 47 D1 0.16715 0.09981 0.000001000.00000 48 D2 0.16444 0.09545 0.000001000.00000 49 D3 -0.01211 -0.02610 0.000001000.00000 50 D4 -0.01481 -0.03046 0.000001000.00000 51 D5 0.05366 0.03995 0.000001000.00000 52 D6 0.16647 0.09319 0.000001000.00000 53 D7 -0.01417 -0.03437 0.000001000.00000 54 D8 0.05238 0.04040 0.000001000.00000 55 D9 0.16520 0.09364 0.000001000.00000 56 D10 -0.01545 -0.03393 0.000001000.00000 57 D11 -0.00508 -0.00473 0.000001000.00000 58 D12 -0.00146 0.01387 0.000001000.00000 59 D13 0.01000 0.00121 0.000001000.00000 60 D14 -0.01394 -0.00161 0.000001000.00000 61 D15 -0.01032 0.01698 0.000001000.00000 62 D16 0.00114 0.00432 0.000001000.00000 63 D17 -0.00325 -0.01422 0.000001000.00000 64 D18 0.00037 0.00438 0.000001000.00000 65 D19 0.01182 -0.00828 0.000001000.00000 66 D20 -0.05558 -0.04597 0.000001000.00000 67 D21 -0.05316 -0.04448 0.000001000.00000 68 D22 0.01417 0.02450 0.000001000.00000 69 D23 0.01659 0.02599 0.000001000.00000 70 D24 -0.16644 -0.11257 0.000001000.00000 71 D25 -0.16402 -0.11107 0.000001000.00000 72 D26 0.01536 0.02162 0.000001000.00000 73 D27 -0.16634 -0.09711 0.000001000.00000 74 D28 0.01676 0.01929 0.000001000.00000 75 D29 -0.16494 -0.09944 0.000001000.00000 76 D30 0.05681 0.04749 0.000001000.00000 77 D31 0.05410 0.04313 0.000001000.00000 78 D32 0.00599 0.00662 0.000001000.00000 79 D33 0.00334 0.01428 0.000001000.00000 80 D34 0.01400 0.00404 0.000001000.00000 81 D35 -0.00890 0.00486 0.000001000.00000 82 D36 -0.01154 0.01252 0.000001000.00000 83 D37 -0.00088 0.00228 0.000001000.00000 84 D38 0.00252 -0.00843 0.000001000.00000 85 D39 -0.00013 -0.00077 0.000001000.00000 86 D40 0.01053 -0.01100 0.000001000.00000 87 D41 -0.05335 -0.05161 0.000001000.00000 88 D42 -0.05195 -0.05394 0.000001000.00000 RFO step: Lambda0=4.131778368D-06 Lambda=-1.31859878D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08550517 RMS(Int)= 0.00354227 Iteration 2 RMS(Cart)= 0.00419730 RMS(Int)= 0.00080745 Iteration 3 RMS(Cart)= 0.00000732 RMS(Int)= 0.00080740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 0.00191 0.00000 0.01092 0.01078 2.62125 R2 2.03005 -0.00006 0.00000 -0.00248 -0.00248 2.02757 R3 2.03027 -0.00019 0.00000 -0.00061 -0.00061 2.02967 R4 2.61323 -0.00323 0.00000 -0.01584 -0.01591 2.59732 R5 2.03595 -0.00112 0.00000 -0.00347 -0.00347 2.03248 R6 4.02824 0.00255 0.00000 0.03278 0.03287 4.06111 R7 2.02870 -0.00001 0.00000 0.00004 0.00004 2.02875 R8 2.03124 -0.00033 0.00000 -0.00131 -0.00131 2.02994 R9 2.60888 0.00103 0.00000 0.00891 0.00902 2.61790 R10 2.02871 0.00004 0.00000 0.00067 0.00067 2.02938 R11 2.02993 0.00006 0.00000 0.00008 0.00008 2.03001 R12 2.61026 -0.00112 0.00000 -0.00311 -0.00302 2.60724 R13 2.03473 -0.00045 0.00000 0.00156 0.00156 2.03629 R14 2.03040 -0.00023 0.00000 -0.00320 -0.00320 2.02721 R15 2.02903 0.00009 0.00000 0.00172 0.00172 2.03075 R16 4.02098 0.00192 0.00000 0.02577 0.02568 4.04666 A1 2.08675 -0.00032 0.00000 0.03228 0.03292 2.11968 A2 2.07323 0.00011 0.00000 -0.02538 -0.02516 2.04807 A3 1.99739 0.00016 0.00000 0.00639 0.00588 2.00327 A4 2.11066 0.00056 0.00000 -0.02372 -0.02506 2.08560 A5 2.06493 -0.00095 0.00000 0.00069 0.00109 2.06601 A6 2.05655 0.00012 0.00000 0.02421 0.02492 2.08147 A7 1.79547 0.00014 0.00000 0.00406 0.00219 1.79766 A8 2.10652 -0.00035 0.00000 0.00826 0.00844 2.11497 A9 2.05882 0.00014 0.00000 -0.01377 -0.01368 2.04514 A10 1.74707 0.00063 0.00000 0.00232 0.00372 1.75079 A11 1.60536 -0.00019 0.00000 0.01589 0.01584 1.62120 A12 2.00638 -0.00008 0.00000 -0.00590 -0.00613 2.00025 A13 1.80679 0.00014 0.00000 -0.00500 -0.00690 1.79989 A14 1.56554 0.00091 0.00000 0.04504 0.04509 1.61063 A15 1.77579 0.00025 0.00000 -0.01577 -0.01474 1.76105 A16 2.09483 -0.00062 0.00000 -0.00554 -0.00566 2.08917 A17 2.08022 -0.00031 0.00000 -0.01736 -0.01728 2.06294 A18 1.99678 0.00031 0.00000 0.01299 0.01295 2.00972 A19 2.12640 0.00068 0.00000 0.01801 0.01666 2.14307 A20 2.05587 -0.00095 0.00000 -0.01551 -0.01482 2.04105 A21 2.04788 0.00005 0.00000 -0.00055 -0.00013 2.04775 A22 2.08227 -0.00064 0.00000 0.01612 0.01632 2.09860 A23 2.09722 -0.00048 0.00000 -0.04197 -0.04142 2.05580 A24 1.99928 0.00037 0.00000 0.01084 0.01005 2.00933 A25 1.80677 0.00063 0.00000 0.01060 0.00713 1.81390 A26 1.77885 -0.00016 0.00000 -0.03619 -0.03474 1.74410 A27 1.59047 -0.00039 0.00000 -0.00372 -0.00254 1.58794 A28 1.79991 -0.00038 0.00000 -0.00852 -0.01174 1.78817 A29 1.59937 0.00054 0.00000 0.01800 0.01907 1.61843 A30 1.73454 0.00148 0.00000 0.02703 0.02803 1.76257 D1 3.04356 0.00001 0.00000 0.07072 0.06981 3.11337 D2 0.24705 0.00085 0.00000 0.06200 0.06175 0.30880 D3 -0.64434 -0.00003 0.00000 0.09901 0.09925 -0.54510 D4 2.84234 0.00082 0.00000 0.09029 0.09118 2.93352 D5 -1.20134 0.00133 0.00000 0.03475 0.03637 -1.16498 D6 -3.12422 0.00060 0.00000 0.02512 0.02614 -3.09808 D7 0.53161 0.00123 0.00000 0.05139 0.05179 0.58340 D8 1.59676 0.00029 0.00000 0.03899 0.03983 1.63660 D9 -0.32611 -0.00045 0.00000 0.02937 0.02961 -0.29650 D10 -2.95347 0.00019 0.00000 0.05563 0.05526 -2.89821 D11 0.13530 -0.00033 0.00000 -0.09717 -0.09710 0.03819 D12 2.24521 -0.00070 0.00000 -0.09112 -0.09118 2.15403 D13 -2.03267 -0.00016 0.00000 -0.06902 -0.06920 -2.10187 D14 2.31573 -0.00041 0.00000 -0.08567 -0.08549 2.23024 D15 -1.85754 -0.00077 0.00000 -0.07963 -0.07957 -1.93711 D16 0.14777 -0.00023 0.00000 -0.05752 -0.05759 0.09017 D17 -1.94662 -0.00045 0.00000 -0.08801 -0.08778 -2.03441 D18 0.16329 -0.00082 0.00000 -0.08197 -0.08186 0.08143 D19 2.16860 -0.00027 0.00000 -0.05986 -0.05988 2.10871 D20 1.05913 0.00026 0.00000 0.06377 0.06230 1.12143 D21 -1.72906 0.00095 0.00000 0.05790 0.05708 -1.67198 D22 -0.64478 -0.00072 0.00000 0.01463 0.01435 -0.63043 D23 2.85021 -0.00002 0.00000 0.00877 0.00913 2.85934 D24 3.01340 0.00052 0.00000 0.03224 0.03144 3.04484 D25 0.22521 0.00121 0.00000 0.02637 0.02622 0.25143 D26 0.55664 0.00125 0.00000 0.08574 0.08545 0.64209 D27 -3.08562 -0.00031 0.00000 0.05539 0.05608 -3.02954 D28 -2.93682 0.00037 0.00000 0.08868 0.08789 -2.84894 D29 -0.29589 -0.00120 0.00000 0.05833 0.05851 -0.23739 D30 1.08229 -0.00008 0.00000 0.09252 0.09209 1.17438 D31 -1.71421 0.00077 0.00000 0.08380 0.08403 -1.63018 D32 0.11118 -0.00030 0.00000 -0.14733 -0.14734 -0.03616 D33 -1.99419 0.00027 0.00000 -0.16783 -0.16771 -2.16189 D34 2.27811 -0.00037 0.00000 -0.18537 -0.18577 2.09234 D35 -2.06536 -0.00014 0.00000 -0.17185 -0.17158 -2.23694 D36 2.11246 0.00043 0.00000 -0.19235 -0.19194 1.92051 D37 0.10157 -0.00021 0.00000 -0.20989 -0.21000 -0.10843 D38 2.20571 -0.00019 0.00000 -0.17312 -0.17316 2.03255 D39 0.10034 0.00038 0.00000 -0.19362 -0.19352 -0.09318 D40 -1.91054 -0.00026 0.00000 -0.21116 -0.21158 -2.12213 D41 -1.17945 0.00105 0.00000 0.06412 0.06446 -1.11499 D42 1.61028 0.00016 0.00000 0.06706 0.06689 1.67717 Item Value Threshold Converged? Maximum Force 0.003228 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.260066 0.001800 NO RMS Displacement 0.085923 0.001200 NO Predicted change in Energy=-9.686381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875882 2.226428 -1.395939 2 6 0 -0.547234 0.936832 -1.787084 3 6 0 -0.669718 -0.095113 -0.887539 4 6 0 0.833453 0.361075 0.579010 5 6 0 1.360039 1.560159 0.127293 6 6 0 0.618936 2.721678 0.055211 7 1 0 -0.767862 3.058792 -2.064303 8 1 0 0.079890 0.809061 -2.651478 9 1 0 2.254283 1.505967 -0.471478 10 1 0 -0.112301 2.943596 0.808100 11 1 0 1.074890 3.579154 -0.404856 12 1 0 -1.651770 2.336608 -0.661468 13 1 0 -0.385548 -1.096871 -1.148832 14 1 0 -1.466788 -0.028923 -0.170466 15 1 0 0.115222 0.362529 1.377388 16 1 0 1.448394 -0.517739 0.519759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387105 0.000000 3 C 2.385483 1.374443 0.000000 4 C 3.209641 2.799320 2.149046 0.000000 5 C 2.786305 2.773277 2.808866 1.385332 0.000000 6 C 2.141399 2.817743 3.237857 2.427515 1.379694 7 H 1.072944 2.151335 3.367718 4.102316 3.402493 8 H 2.121039 1.075540 2.119180 3.347328 3.150317 9 H 3.342398 3.146940 3.359516 2.105484 1.077560 10 H 2.440322 3.309267 3.524154 2.759774 2.131943 11 H 2.572474 3.394658 4.095959 3.373769 2.107328 12 H 1.074053 2.108645 2.632262 3.408498 3.208740 13 H 3.368353 2.137629 1.073566 2.568464 3.425694 14 H 2.633925 2.095642 1.074196 2.450494 3.256500 15 H 3.485362 3.283680 2.440382 1.073902 2.132282 16 H 4.074629 3.379323 2.577886 1.074233 2.116482 6 7 8 9 10 6 C 0.000000 7 H 2.555229 0.000000 8 H 3.357802 2.474823 0.000000 9 H 2.104689 3.752562 3.156907 0.000000 10 H 1.072753 2.948513 4.069626 3.050380 0.000000 11 H 1.074626 2.533827 3.702803 2.386108 1.812351 12 H 2.412056 1.808532 3.048309 3.997914 2.213149 13 H 4.127956 4.272445 2.471266 3.768592 4.497735 14 H 3.459332 3.689052 3.041357 4.036442 3.409999 15 H 2.750902 4.460371 4.053690 3.049810 2.652878 16 H 3.376036 4.937686 3.699992 2.393197 3.807853 11 12 13 14 15 11 H 0.000000 12 H 3.007399 0.000000 13 H 4.954956 3.691832 0.000000 14 H 4.419647 2.423023 1.807427 0.000000 15 H 3.800530 3.343080 2.960136 2.247630 0.000000 16 H 4.216508 4.376484 2.546161 3.035397 1.813214 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976211 -1.263911 0.183838 2 6 0 1.382510 -0.092642 -0.438344 3 6 0 1.167048 1.113926 0.183639 4 6 0 -0.975224 1.284357 0.179032 5 6 0 -1.384149 0.095507 -0.402827 6 6 0 -1.161357 -1.136011 0.177932 7 1 0 1.105616 -2.220530 -0.284503 8 1 0 1.562101 -0.112840 -1.498592 9 1 0 -1.586417 0.114072 -1.461071 10 1 0 -1.222304 -1.250121 1.242855 11 1 0 -1.417363 -2.011521 -0.390191 12 1 0 0.990555 -1.282780 1.257630 13 1 0 1.434483 2.039235 -0.290518 14 1 0 1.220261 1.129330 1.256405 15 1 0 -1.011666 1.394379 1.246661 16 1 0 -1.105489 2.193421 -0.378293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5476867 3.7457197 2.3834870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8170780429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.601695744 A.U. after 14 cycles Convg = 0.5525D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001893178 -0.002417705 0.000741210 2 6 -0.003969818 0.010030975 -0.002843539 3 6 -0.000006398 -0.004575408 0.002689453 4 6 0.004243056 0.003652269 -0.001824371 5 6 0.000457901 -0.005945073 0.005553194 6 6 0.002851482 0.000579140 -0.004556071 7 1 0.000474483 -0.001153874 -0.001730135 8 1 0.000754364 -0.000410507 0.000763263 9 1 -0.002255835 -0.000203073 -0.001813946 10 1 -0.001768201 -0.001231032 -0.000332272 11 1 -0.001536733 0.001752637 0.001822757 12 1 -0.000942577 0.001403661 -0.000554337 13 1 0.000644482 0.000496440 -0.001263052 14 1 0.001617284 -0.001230345 0.002694079 15 1 -0.001451401 0.000102637 -0.001110249 16 1 -0.001005267 -0.000850743 0.001764016 ------------------------------------------------------------------- Cartesian Forces: Max 0.010030975 RMS 0.002683684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006480222 RMS 0.001370374 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.20902 0.00283 0.01075 0.01632 0.02025 Eigenvalues --- 0.02311 0.02692 0.02812 0.03052 0.04110 Eigenvalues --- 0.04322 0.04642 0.05428 0.05661 0.05827 Eigenvalues --- 0.06018 0.06442 0.06657 0.07078 0.07519 Eigenvalues --- 0.08218 0.09051 0.10369 0.12355 0.14697 Eigenvalues --- 0.17019 0.19872 0.29911 0.32632 0.36063 Eigenvalues --- 0.38052 0.38212 0.38237 0.38523 0.38748 Eigenvalues --- 0.38762 0.38931 0.38939 0.41360 0.42175 Eigenvalues --- 0.43924 0.503341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R1 1 0.56917 -0.56233 0.23197 -0.23067 -0.22233 R4 D25 D24 D1 A28 1 0.22184 0.11551 0.11530 -0.10106 -0.09764 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06381 -0.22233 0.00059 -0.20902 2 R2 0.00419 0.00205 0.00090 0.00283 3 R3 0.00348 0.00268 -0.00091 0.01075 4 R4 -0.06301 0.22184 -0.00004 0.01632 5 R5 0.00000 -0.00372 0.00013 0.02025 6 R6 0.57941 -0.56233 0.00028 0.02311 7 R7 -0.00416 -0.00198 0.00020 0.02692 8 R8 -0.00346 -0.00372 0.00049 0.02812 9 R9 -0.06616 0.23197 -0.00052 0.03052 10 R10 -0.00346 -0.00307 0.00146 0.04110 11 R11 -0.00416 -0.00174 -0.00129 0.04322 12 R12 0.06560 -0.23067 -0.00133 0.04642 13 R13 0.00000 -0.00173 0.00133 0.05428 14 R14 0.00348 0.00361 -0.00010 0.05661 15 R15 0.00419 0.00207 0.00146 0.05827 16 R16 -0.57831 0.56917 -0.00071 0.06018 17 A1 -0.04452 0.03131 -0.00005 0.06442 18 A2 -0.02009 0.03668 -0.00081 0.06657 19 A3 -0.01757 -0.00576 -0.00057 0.07078 20 A4 0.00135 0.00172 -0.00188 0.07519 21 A5 -0.01153 0.00987 -0.00117 0.08218 22 A6 0.01039 -0.01218 -0.00413 0.09051 23 A7 -0.10655 0.08604 0.00199 0.10369 24 A8 0.04414 -0.03281 0.00076 0.12355 25 A9 0.02253 -0.03615 -0.00107 0.14697 26 A10 -0.04354 0.00663 -0.00415 0.17019 27 A11 -0.01250 0.02948 0.00035 0.19872 28 A12 0.01936 0.00530 0.00225 0.29911 29 A13 -0.11054 0.09648 0.00444 0.32632 30 A14 -0.00646 0.01927 0.00032 0.36063 31 A15 -0.04803 0.01911 -0.00014 0.38052 32 A16 0.02073 -0.03763 -0.00007 0.38212 33 A17 0.04645 -0.03877 0.00007 0.38237 34 A18 0.01888 0.00639 0.00039 0.38523 35 A19 -0.00105 0.00814 0.00057 0.38748 36 A20 0.01046 -0.00048 0.00009 0.38762 37 A21 -0.00938 -0.00726 0.00056 0.38931 38 A22 -0.02115 0.02998 0.00032 0.38939 39 A23 -0.04499 0.03325 -0.00149 0.41360 40 A24 -0.01901 -0.00567 -0.00574 0.42175 41 A25 0.10652 -0.08395 -0.00667 0.43924 42 A26 0.04244 -0.00547 -0.00108 0.50334 43 A27 0.01310 -0.03578 0.000001000.00000 44 A28 0.10868 -0.09764 0.000001000.00000 45 A29 0.00676 -0.02030 0.000001000.00000 46 A30 0.04931 0.00719 0.000001000.00000 47 D1 0.16881 -0.10106 0.000001000.00000 48 D2 0.16614 -0.09681 0.000001000.00000 49 D3 -0.01142 0.03020 0.000001000.00000 50 D4 -0.01409 0.03446 0.000001000.00000 51 D5 0.05494 -0.04093 0.000001000.00000 52 D6 0.16715 -0.09688 0.000001000.00000 53 D7 -0.01233 0.03023 0.000001000.00000 54 D8 0.05338 -0.04092 0.000001000.00000 55 D9 0.16559 -0.09688 0.000001000.00000 56 D10 -0.01389 0.03023 0.000001000.00000 57 D11 0.00145 -0.00278 0.000001000.00000 58 D12 0.00039 -0.01820 0.000001000.00000 59 D13 0.01161 -0.00446 0.000001000.00000 60 D14 -0.00959 -0.00257 0.000001000.00000 61 D15 -0.01064 -0.01799 0.000001000.00000 62 D16 0.00057 -0.00425 0.000001000.00000 63 D17 0.00122 0.01049 0.000001000.00000 64 D18 0.00016 -0.00493 0.000001000.00000 65 D19 0.01138 0.00880 0.000001000.00000 66 D20 -0.05410 0.04589 0.000001000.00000 67 D21 -0.05251 0.04610 0.000001000.00000 68 D22 0.01539 -0.02446 0.000001000.00000 69 D23 0.01698 -0.02425 0.000001000.00000 70 D24 -0.16458 0.11530 0.000001000.00000 71 D25 -0.16299 0.11551 0.000001000.00000 72 D26 0.01428 -0.02368 0.000001000.00000 73 D27 -0.16569 0.09235 0.000001000.00000 74 D28 0.01638 -0.02262 0.000001000.00000 75 D29 -0.16358 0.09342 0.000001000.00000 76 D30 0.05701 -0.04673 0.000001000.00000 77 D31 0.05434 -0.04248 0.000001000.00000 78 D32 0.00184 -0.00728 0.000001000.00000 79 D33 0.00095 -0.01380 0.000001000.00000 80 D34 0.01155 -0.00416 0.000001000.00000 81 D35 -0.00978 -0.00611 0.000001000.00000 82 D36 -0.01068 -0.01264 0.000001000.00000 83 D37 -0.00008 -0.00299 0.000001000.00000 84 D38 0.00117 0.00755 0.000001000.00000 85 D39 0.00028 0.00102 0.000001000.00000 86 D40 0.01088 0.01067 0.000001000.00000 87 D41 -0.05579 0.05273 0.000001000.00000 88 D42 -0.05368 0.05380 0.000001000.00000 RFO step: Lambda0=1.644117557D-06 Lambda=-1.17402370D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03239052 RMS(Int)= 0.00049628 Iteration 2 RMS(Cart)= 0.00058447 RMS(Int)= 0.00009663 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62125 -0.00414 0.00000 -0.00960 -0.00962 2.61163 R2 2.02757 0.00023 0.00000 0.00134 0.00134 2.02891 R3 2.02967 0.00045 0.00000 0.00062 0.00062 2.03029 R4 2.59732 0.00648 0.00000 0.01550 0.01547 2.61279 R5 2.03248 -0.00012 0.00000 0.00286 0.00286 2.03534 R6 4.06111 -0.00065 0.00000 -0.02186 -0.02188 4.03923 R7 2.02875 0.00001 0.00000 -0.00037 -0.00037 2.02838 R8 2.02994 0.00052 0.00000 0.00085 0.00085 2.03079 R9 2.61790 -0.00389 0.00000 -0.00987 -0.00985 2.60805 R10 2.02938 0.00015 0.00000 0.00008 0.00008 2.02946 R11 2.03001 0.00002 0.00000 0.00006 0.00006 2.03007 R12 2.60724 0.00249 0.00000 0.00567 0.00571 2.61295 R13 2.03629 -0.00085 0.00000 0.00062 0.00062 2.03692 R14 2.02721 0.00072 0.00000 0.00233 0.00233 2.02954 R15 2.03075 -0.00003 0.00000 -0.00086 -0.00086 2.02989 R16 4.04666 -0.00050 0.00000 -0.01604 -0.01601 4.03064 A1 2.11968 -0.00125 0.00000 -0.01613 -0.01606 2.10362 A2 2.04807 0.00090 0.00000 0.00895 0.00897 2.05704 A3 2.00327 0.00001 0.00000 -0.00071 -0.00087 2.00240 A4 2.08560 0.00209 0.00000 0.01090 0.01077 2.09637 A5 2.06601 -0.00015 0.00000 0.00316 0.00318 2.06920 A6 2.08147 -0.00211 0.00000 -0.01471 -0.01463 2.06683 A7 1.79766 0.00038 0.00000 0.00436 0.00416 1.80182 A8 2.11497 -0.00035 0.00000 -0.00216 -0.00216 2.11281 A9 2.04514 0.00100 0.00000 0.00796 0.00797 2.05311 A10 1.75079 0.00016 0.00000 -0.00469 -0.00451 1.74628 A11 1.62120 -0.00193 0.00000 -0.01713 -0.01716 1.60404 A12 2.00025 0.00002 0.00000 0.00296 0.00284 2.00309 A13 1.79989 -0.00062 0.00000 -0.00185 -0.00204 1.79785 A14 1.61063 -0.00162 0.00000 -0.02751 -0.02750 1.58313 A15 1.76105 0.00110 0.00000 0.01437 0.01448 1.77552 A16 2.08917 0.00096 0.00000 0.00618 0.00602 2.09518 A17 2.06294 0.00010 0.00000 0.00834 0.00831 2.07125 A18 2.00972 -0.00047 0.00000 -0.00747 -0.00740 2.00232 A19 2.14307 0.00233 0.00000 -0.00161 -0.00176 2.14131 A20 2.04105 -0.00063 0.00000 0.00601 0.00607 2.04712 A21 2.04775 -0.00192 0.00000 -0.00696 -0.00693 2.04083 A22 2.09860 -0.00057 0.00000 -0.00767 -0.00762 2.09098 A23 2.05580 0.00117 0.00000 0.01665 0.01668 2.07248 A24 2.00933 -0.00042 0.00000 -0.00525 -0.00534 2.00400 A25 1.81390 -0.00109 0.00000 -0.00761 -0.00795 1.80595 A26 1.74410 0.00210 0.00000 0.02215 0.02228 1.76638 A27 1.58794 -0.00020 0.00000 0.00311 0.00327 1.59120 A28 1.78817 0.00115 0.00000 0.01011 0.00977 1.79794 A29 1.61843 -0.00125 0.00000 -0.01715 -0.01703 1.60140 A30 1.76257 -0.00042 0.00000 -0.00243 -0.00250 1.76007 D1 3.11337 -0.00066 0.00000 -0.01932 -0.01941 3.09396 D2 0.30880 0.00030 0.00000 -0.01430 -0.01432 0.29448 D3 -0.54510 -0.00135 0.00000 -0.03607 -0.03602 -0.58112 D4 2.93352 -0.00039 0.00000 -0.03106 -0.03094 2.90258 D5 -1.16498 0.00045 0.00000 -0.01552 -0.01529 -1.18027 D6 -3.09808 0.00013 0.00000 -0.01177 -0.01163 -3.10971 D7 0.58340 -0.00126 0.00000 -0.03051 -0.03047 0.55293 D8 1.63660 -0.00013 0.00000 -0.01706 -0.01693 1.61967 D9 -0.29650 -0.00044 0.00000 -0.01332 -0.01327 -0.30977 D10 -2.89821 -0.00184 0.00000 -0.03206 -0.03210 -2.93031 D11 0.03819 -0.00077 0.00000 0.03196 0.03194 0.07014 D12 2.15403 -0.00037 0.00000 0.02989 0.02996 2.18399 D13 -2.10187 -0.00108 0.00000 0.01778 0.01772 -2.08415 D14 2.23024 -0.00094 0.00000 0.02934 0.02932 2.25956 D15 -1.93711 -0.00054 0.00000 0.02728 0.02734 -1.90977 D16 0.09017 -0.00125 0.00000 0.01516 0.01509 0.10527 D17 -2.03441 -0.00132 0.00000 0.02783 0.02786 -2.00654 D18 0.08143 -0.00093 0.00000 0.02577 0.02588 0.10732 D19 2.10871 -0.00164 0.00000 0.01365 0.01364 2.12236 D20 1.12143 -0.00176 0.00000 -0.02411 -0.02432 1.09711 D21 -1.67198 -0.00065 0.00000 -0.01444 -0.01457 -1.68654 D22 -0.63043 0.00025 0.00000 0.00797 0.00795 -0.62249 D23 2.85934 0.00136 0.00000 0.01764 0.01770 2.87704 D24 3.04484 -0.00078 0.00000 -0.00409 -0.00419 3.04065 D25 0.25143 0.00033 0.00000 0.00558 0.00557 0.25700 D26 0.64209 -0.00074 0.00000 -0.03969 -0.03973 0.60235 D27 -3.02954 -0.00049 0.00000 -0.03345 -0.03347 -3.06302 D28 -2.84894 -0.00161 0.00000 -0.04697 -0.04704 -2.89597 D29 -0.23739 -0.00136 0.00000 -0.04073 -0.04078 -0.27816 D30 1.17438 -0.00190 0.00000 -0.03375 -0.03376 1.14062 D31 -1.63018 -0.00094 0.00000 -0.02873 -0.02868 -1.65886 D32 -0.03616 -0.00087 0.00000 0.04704 0.04700 0.01083 D33 -2.16189 -0.00014 0.00000 0.05805 0.05805 -2.10384 D34 2.09234 0.00066 0.00000 0.06793 0.06786 2.16020 D35 -2.23694 0.00002 0.00000 0.05825 0.05830 -2.17864 D36 1.92051 0.00076 0.00000 0.06926 0.06936 1.98987 D37 -0.10843 0.00155 0.00000 0.07914 0.07916 -0.02927 D38 2.03255 -0.00016 0.00000 0.05609 0.05604 2.08860 D39 -0.09318 0.00058 0.00000 0.06710 0.06710 -0.02608 D40 -2.12213 0.00137 0.00000 0.07698 0.07691 -2.04522 D41 -1.11499 0.00023 0.00000 -0.02287 -0.02285 -1.13784 D42 1.67717 -0.00064 0.00000 -0.03016 -0.03015 1.64702 Item Value Threshold Converged? Maximum Force 0.006480 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.100599 0.001800 NO RMS Displacement 0.032389 0.001200 NO Predicted change in Energy=-6.260657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864015 2.240917 -1.413106 2 6 0 -0.550996 0.945617 -1.779413 3 6 0 -0.673899 -0.083117 -0.863844 4 6 0 0.853452 0.350308 0.567277 5 6 0 1.362179 1.554147 0.123760 6 6 0 0.603326 2.708400 0.062611 7 1 0 -0.729632 3.050917 -2.104893 8 1 0 0.074328 0.791546 -2.642709 9 1 0 2.250035 1.520710 -0.486518 10 1 0 -0.152298 2.890361 0.803808 11 1 0 1.041515 3.592846 -0.361170 12 1 0 -1.656601 2.383974 -0.702024 13 1 0 -0.407384 -1.090002 -1.123225 14 1 0 -1.444842 0.001140 -0.119928 15 1 0 0.132031 0.331746 1.362612 16 1 0 1.470807 -0.526278 0.500080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382014 0.000000 3 C 2.395614 1.382630 0.000000 4 C 3.232029 2.798896 2.137467 0.000000 5 C 2.790976 2.766336 2.793136 1.380122 0.000000 6 C 2.132925 2.798735 3.206586 2.424428 1.382714 7 H 1.073652 2.137787 3.371272 4.115815 3.403364 8 H 2.119690 1.077055 2.118782 3.332527 3.145389 9 H 3.327848 3.138166 3.356193 2.104939 1.077889 10 H 2.417235 3.257916 3.448870 2.742143 2.131097 11 H 2.562289 3.399313 4.087546 3.378082 2.119971 12 H 1.074382 2.109976 2.660531 3.470921 3.237834 13 H 3.374546 2.143584 1.073371 2.553820 3.417287 14 H 2.650711 2.108290 1.074645 2.424113 3.217231 15 H 3.513069 3.273482 2.403902 1.073942 2.131263 16 H 4.095002 3.383822 2.580009 1.074265 2.116975 6 7 8 9 10 6 C 0.000000 7 H 2.567522 0.000000 8 H 3.357518 2.457713 0.000000 9 H 2.103283 3.720092 3.148737 0.000000 10 H 1.073988 2.969787 4.041641 3.051571 0.000000 11 H 1.074171 2.543859 3.740074 2.402078 1.809930 12 H 2.407736 1.808902 3.049295 4.006679 2.187896 13 H 4.105557 4.267871 2.465988 3.779298 4.429652 14 H 3.399643 3.708470 3.049105 4.011932 3.297204 15 H 2.749656 4.489983 4.032040 3.052681 2.634315 16 H 3.377432 4.942078 3.682925 2.402235 3.794752 11 12 13 14 15 11 H 0.000000 12 H 2.976136 0.000000 13 H 4.960756 3.715704 0.000000 14 H 4.374988 2.462026 1.809286 0.000000 15 H 3.799126 3.416660 2.914056 2.189464 0.000000 16 H 4.230038 4.437939 2.545684 3.027141 1.809002 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.113073 1.164139 0.162633 2 6 0 -1.380238 -0.054014 -0.432923 3 6 0 -1.022617 -1.229455 0.201200 4 6 0 1.113807 -1.178294 0.158308 5 6 0 1.383867 0.053082 -0.403401 6 6 0 1.018089 1.243941 0.196566 7 1 0 -1.348201 2.081639 -0.342973 8 1 0 -1.563438 -0.079194 -1.493984 9 1 0 1.581090 0.080524 -1.462738 10 1 0 1.030779 1.328277 1.267162 11 1 0 1.194316 2.163296 -0.330288 12 1 0 -1.154124 1.218544 1.234851 13 1 0 -1.196545 -2.182738 -0.260457 14 1 0 -1.036520 -1.240333 1.275701 15 1 0 1.151446 -1.302925 1.224330 16 1 0 1.342181 -2.063481 -0.405904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5384037 3.7751438 2.3911867 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0485652345 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.602307698 A.U. after 14 cycles Convg = 0.7280D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000684674 0.000275578 0.000664350 2 6 -0.003789150 -0.003012606 -0.000084008 3 6 0.000516552 0.001201414 -0.001975505 4 6 0.000560398 -0.000245305 -0.000542133 5 6 0.001777166 0.002482100 0.003001024 6 6 0.001592396 -0.000710465 -0.001900027 7 1 0.000479558 -0.000520286 -0.000530064 8 1 0.000034064 0.000407227 0.001349648 9 1 -0.001629804 -0.000617858 -0.000494514 10 1 0.000254658 -0.000851171 0.000354092 11 1 -0.000538785 0.000715684 0.000885014 12 1 -0.000175540 0.000980602 -0.000461043 13 1 0.000322246 0.000387705 -0.001464820 14 1 0.000352214 -0.001190767 0.000322649 15 1 0.000173116 0.001204432 -0.000000417 16 1 -0.000613763 -0.000506285 0.000875753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003789150 RMS 0.001227872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002266207 RMS 0.000609633 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.20902 0.00065 0.01585 0.01665 0.02023 Eigenvalues --- 0.02324 0.02780 0.02816 0.03024 0.04249 Eigenvalues --- 0.04341 0.04600 0.05430 0.05653 0.05903 Eigenvalues --- 0.06031 0.06425 0.06655 0.07083 0.07511 Eigenvalues --- 0.08249 0.09076 0.10385 0.12337 0.14673 Eigenvalues --- 0.17200 0.19864 0.29920 0.32498 0.36061 Eigenvalues --- 0.38052 0.38212 0.38236 0.38523 0.38751 Eigenvalues --- 0.38762 0.38932 0.38939 0.41337 0.42030 Eigenvalues --- 0.44253 0.503811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R4 1 0.56644 -0.56377 -0.23222 0.23118 -0.22162 R1 D25 D24 D1 D29 1 0.22105 -0.11259 -0.11252 0.10288 -0.09845 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06380 0.22105 0.00066 -0.20902 2 R2 0.00419 -0.00206 0.00092 0.00065 3 R3 0.00348 -0.00274 -0.00018 0.01585 4 R4 -0.06338 -0.22162 0.00027 0.01665 5 R5 0.00000 0.00396 0.00007 0.02023 6 R6 0.57961 0.56644 -0.00004 0.02324 7 R7 -0.00416 0.00178 0.00053 0.02780 8 R8 -0.00346 0.00374 0.00025 0.02816 9 R9 -0.06572 -0.23222 -0.00087 0.03024 10 R10 -0.00346 0.00304 -0.00050 0.04249 11 R11 -0.00416 0.00169 -0.00027 0.04341 12 R12 0.06568 0.23118 -0.00039 0.04600 13 R13 0.00000 0.00206 0.00032 0.05430 14 R14 0.00348 -0.00348 -0.00019 0.05653 15 R15 0.00419 -0.00220 -0.00032 0.05903 16 R16 -0.57858 -0.56377 -0.00031 0.06031 17 A1 -0.04511 -0.03217 -0.00053 0.06425 18 A2 -0.02136 -0.03732 -0.00007 0.06655 19 A3 -0.01860 0.00557 0.00006 0.07083 20 A4 -0.00223 -0.00498 0.00025 0.07511 21 A5 -0.00958 -0.00727 -0.00006 0.08249 22 A6 0.01190 0.01341 0.00033 0.09076 23 A7 -0.10784 -0.08823 -0.00013 0.10385 24 A8 0.04453 0.03562 0.00003 0.12337 25 A9 0.02038 0.03391 -0.00035 0.14673 26 A10 -0.04359 -0.00822 0.00104 0.17200 27 A11 -0.01108 -0.03091 -0.00087 0.19864 28 A12 0.01813 -0.00556 -0.00031 0.29920 29 A13 -0.10927 -0.09659 0.00222 0.32498 30 A14 -0.00657 -0.02285 0.00001 0.36061 31 A15 -0.04737 -0.01667 -0.00002 0.38052 32 A16 0.01919 0.03737 0.00010 0.38212 33 A17 0.04614 0.03842 -0.00009 0.38236 34 A18 0.01772 -0.00681 -0.00014 0.38523 35 A19 0.00233 -0.00398 -0.00018 0.38751 36 A20 0.00865 -0.00094 -0.00012 0.38762 37 A21 -0.01083 0.00464 -0.00010 0.38932 38 A22 -0.01936 -0.02953 -0.00010 0.38939 39 A23 -0.04629 -0.03309 0.00077 0.41337 40 A24 -0.01809 0.00646 -0.00215 0.42030 41 A25 0.10616 0.08113 0.00285 0.44253 42 A26 0.04406 0.00910 -0.00292 0.50381 43 A27 0.01253 0.03397 0.000001000.00000 44 A28 0.10902 0.09719 0.000001000.00000 45 A29 0.00688 0.01931 0.000001000.00000 46 A30 0.04795 -0.00682 0.000001000.00000 47 D1 0.16794 0.10288 0.000001000.00000 48 D2 0.16534 0.09645 0.000001000.00000 49 D3 -0.01151 -0.02630 0.000001000.00000 50 D4 -0.01411 -0.03272 0.000001000.00000 51 D5 0.05450 0.03689 0.000001000.00000 52 D6 0.16709 0.09479 0.000001000.00000 53 D7 -0.01328 -0.03863 0.000001000.00000 54 D8 0.05295 0.03932 0.000001000.00000 55 D9 0.16554 0.09721 0.000001000.00000 56 D10 -0.01483 -0.03620 0.000001000.00000 57 D11 -0.00101 0.00252 0.000001000.00000 58 D12 0.00027 0.02010 0.000001000.00000 59 D13 0.01160 0.00584 0.000001000.00000 60 D14 -0.01177 0.00421 0.000001000.00000 61 D15 -0.01049 0.02179 0.000001000.00000 62 D16 0.00084 0.00753 0.000001000.00000 63 D17 -0.00089 -0.00905 0.000001000.00000 64 D18 0.00039 0.00853 0.000001000.00000 65 D19 0.01173 -0.00572 0.000001000.00000 66 D20 -0.05391 -0.04432 0.000001000.00000 67 D21 -0.05228 -0.04439 0.000001000.00000 68 D22 0.01551 0.03094 0.000001000.00000 69 D23 0.01714 0.03087 0.000001000.00000 70 D24 -0.16489 -0.11252 0.000001000.00000 71 D25 -0.16326 -0.11259 0.000001000.00000 72 D26 0.01458 0.01813 0.000001000.00000 73 D27 -0.16596 -0.09746 0.000001000.00000 74 D28 0.01667 0.01714 0.000001000.00000 75 D29 -0.16387 -0.09845 0.000001000.00000 76 D30 0.05696 0.04795 0.000001000.00000 77 D31 0.05437 0.04152 0.000001000.00000 78 D32 0.00310 0.00881 0.000001000.00000 79 D33 0.00213 0.01692 0.000001000.00000 80 D34 0.01307 0.00677 0.000001000.00000 81 D35 -0.00999 0.00694 0.000001000.00000 82 D36 -0.01096 0.01505 0.000001000.00000 83 D37 -0.00002 0.00490 0.000001000.00000 84 D38 0.00106 -0.00763 0.000001000.00000 85 D39 0.00009 0.00048 0.000001000.00000 86 D40 0.01104 -0.00967 0.000001000.00000 87 D41 -0.05490 -0.05554 0.000001000.00000 88 D42 -0.05281 -0.05653 0.000001000.00000 RFO step: Lambda0=2.073320089D-06 Lambda=-7.47696583D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07617887 RMS(Int)= 0.00365864 Iteration 2 RMS(Cart)= 0.00387836 RMS(Int)= 0.00068494 Iteration 3 RMS(Cart)= 0.00001219 RMS(Int)= 0.00068482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61163 0.00070 0.00000 0.01147 0.01133 2.62296 R2 2.02891 0.00001 0.00000 0.00118 0.00118 2.03008 R3 2.03029 -0.00005 0.00000 -0.00166 -0.00166 2.02863 R4 2.61279 -0.00227 0.00000 -0.01883 -0.01855 2.59425 R5 2.03534 -0.00112 0.00000 -0.00405 -0.00405 2.03129 R6 4.03923 0.00180 0.00000 0.01925 0.01958 4.05881 R7 2.02838 0.00007 0.00000 0.00117 0.00117 2.02954 R8 2.03079 -0.00012 0.00000 -0.00060 -0.00060 2.03019 R9 2.60805 0.00035 0.00000 0.01936 0.01927 2.62732 R10 2.02946 -0.00014 0.00000 -0.00057 -0.00057 2.02889 R11 2.03007 0.00001 0.00000 -0.00037 -0.00037 2.02970 R12 2.61295 -0.00122 0.00000 -0.01724 -0.01723 2.59573 R13 2.03692 -0.00104 0.00000 -0.00883 -0.00883 2.02809 R14 2.02954 -0.00008 0.00000 0.00054 0.00054 2.03008 R15 2.02989 0.00002 0.00000 -0.00127 -0.00127 2.02862 R16 4.03064 0.00108 0.00000 0.01904 0.01868 4.04932 A1 2.10362 -0.00033 0.00000 -0.02905 -0.02840 2.07522 A2 2.05704 0.00020 0.00000 0.03799 0.03811 2.09516 A3 2.00240 -0.00005 0.00000 -0.00571 -0.00591 1.99649 A4 2.09637 0.00089 0.00000 0.02189 0.02078 2.11714 A5 2.06920 -0.00069 0.00000 -0.01963 -0.01927 2.04993 A6 2.06683 -0.00042 0.00000 -0.00392 -0.00333 2.06350 A7 1.80182 0.00004 0.00000 -0.02431 -0.02534 1.77648 A8 2.11281 -0.00063 0.00000 -0.01434 -0.01416 2.09865 A9 2.05311 0.00042 0.00000 -0.00081 -0.00050 2.05261 A10 1.74628 0.00093 0.00000 0.01863 0.01928 1.76556 A11 1.60404 -0.00068 0.00000 0.02878 0.02856 1.63260 A12 2.00309 0.00007 0.00000 0.00553 0.00496 2.00805 A13 1.79785 0.00021 0.00000 0.02084 0.01910 1.81695 A14 1.58313 0.00027 0.00000 0.01678 0.01748 1.60061 A15 1.77552 -0.00019 0.00000 -0.00710 -0.00638 1.76915 A16 2.09518 -0.00032 0.00000 -0.02506 -0.02528 2.06990 A17 2.07125 0.00017 0.00000 0.01293 0.01313 2.08438 A18 2.00232 -0.00001 0.00000 -0.00456 -0.00480 1.99753 A19 2.14131 0.00061 0.00000 -0.03294 -0.03418 2.10712 A20 2.04712 -0.00081 0.00000 0.00209 0.00240 2.04952 A21 2.04083 -0.00006 0.00000 0.02205 0.02233 2.06316 A22 2.09098 -0.00033 0.00000 -0.02962 -0.02939 2.06159 A23 2.07248 0.00023 0.00000 0.05163 0.05175 2.12422 A24 2.00400 -0.00009 0.00000 -0.00756 -0.00777 1.99623 A25 1.80595 0.00044 0.00000 0.00702 0.00381 1.80976 A26 1.76638 0.00000 0.00000 -0.00327 -0.00216 1.76422 A27 1.59120 -0.00010 0.00000 -0.00710 -0.00622 1.58498 A28 1.79794 -0.00004 0.00000 -0.00799 -0.01058 1.78735 A29 1.60140 -0.00006 0.00000 0.01380 0.01429 1.61570 A30 1.76007 0.00044 0.00000 -0.03904 -0.03715 1.72292 D1 3.09396 -0.00033 0.00000 -0.07428 -0.07493 3.01903 D2 0.29448 0.00049 0.00000 -0.06799 -0.06817 0.22631 D3 -0.58112 -0.00069 0.00000 -0.06881 -0.06865 -0.64977 D4 2.90258 0.00013 0.00000 -0.06253 -0.06189 2.84069 D5 -1.18027 0.00125 0.00000 -0.03084 -0.02969 -1.20996 D6 -3.10971 0.00035 0.00000 -0.02972 -0.02915 -3.13885 D7 0.55293 0.00060 0.00000 -0.01115 -0.01082 0.54212 D8 1.61967 0.00037 0.00000 -0.04017 -0.03953 1.58014 D9 -0.30977 -0.00053 0.00000 -0.03904 -0.03898 -0.34875 D10 -2.93031 -0.00027 0.00000 -0.02047 -0.02065 -2.95097 D11 0.07014 -0.00031 0.00000 0.07836 0.07826 0.14839 D12 2.18399 -0.00054 0.00000 0.06021 0.06021 2.24421 D13 -2.08415 -0.00050 0.00000 0.05868 0.05864 -2.02551 D14 2.25956 -0.00060 0.00000 0.06100 0.06079 2.32035 D15 -1.90977 -0.00083 0.00000 0.04285 0.04275 -1.86703 D16 0.10527 -0.00079 0.00000 0.04132 0.04118 0.14644 D17 -2.00654 -0.00057 0.00000 0.07503 0.07528 -1.93126 D18 0.10732 -0.00079 0.00000 0.05689 0.05723 0.16455 D19 2.12236 -0.00075 0.00000 0.05536 0.05566 2.17802 D20 1.09711 -0.00024 0.00000 -0.02696 -0.02774 1.06937 D21 -1.68654 0.00061 0.00000 -0.00368 -0.00410 -1.69065 D22 -0.62249 -0.00060 0.00000 -0.05196 -0.05177 -0.67426 D23 2.87704 0.00025 0.00000 -0.02868 -0.02813 2.84891 D24 3.04065 -0.00026 0.00000 -0.01560 -0.01610 3.02455 D25 0.25700 0.00059 0.00000 0.00768 0.00754 0.26454 D26 0.60235 0.00069 0.00000 -0.06363 -0.06345 0.53890 D27 -3.06302 0.00028 0.00000 -0.03536 -0.03412 -3.09714 D28 -2.89597 -0.00030 0.00000 -0.09059 -0.09119 -2.98717 D29 -0.27816 -0.00070 0.00000 -0.06233 -0.06187 -0.34003 D30 1.14062 -0.00049 0.00000 -0.06089 -0.06117 1.07945 D31 -1.65886 0.00033 0.00000 -0.05461 -0.05441 -1.71327 D32 0.01083 0.00007 0.00000 0.14261 0.14261 0.15344 D33 -2.10384 0.00044 0.00000 0.17088 0.17099 -1.93285 D34 2.16020 0.00049 0.00000 0.18041 0.18055 2.34075 D35 -2.17864 0.00025 0.00000 0.17333 0.17339 -2.00525 D36 1.98987 0.00063 0.00000 0.20160 0.20177 2.19164 D37 -0.02927 0.00067 0.00000 0.21113 0.21133 0.18206 D38 2.08860 0.00032 0.00000 0.18120 0.18110 2.26970 D39 -0.02608 0.00070 0.00000 0.20947 0.20948 0.18340 D40 -2.04522 0.00074 0.00000 0.21900 0.21904 -1.82618 D41 -1.13784 0.00090 0.00000 -0.06537 -0.06456 -1.20240 D42 1.64702 -0.00008 0.00000 -0.09234 -0.09230 1.55471 Item Value Threshold Converged? Maximum Force 0.002266 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.263164 0.001800 NO RMS Displacement 0.077219 0.001200 NO Predicted change in Energy=-5.213326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828524 2.244621 -1.448058 2 6 0 -0.559749 0.919291 -1.760838 3 6 0 -0.710016 -0.077996 -0.829462 4 6 0 0.892668 0.350655 0.534660 5 6 0 1.380650 1.580702 0.108232 6 6 0 0.575175 2.693350 0.107546 7 1 0 -0.590371 3.006381 -2.167134 8 1 0 0.066292 0.728510 -2.613550 9 1 0 2.239368 1.575656 -0.535484 10 1 0 -0.196952 2.759928 0.851488 11 1 0 0.923162 3.641613 -0.255920 12 1 0 -1.648484 2.488121 -0.799381 13 1 0 -0.494789 -1.097637 -1.089196 14 1 0 -1.470134 0.050110 -0.081138 15 1 0 0.226105 0.325907 1.375961 16 1 0 1.503605 -0.525980 0.425591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388011 0.000000 3 C 2.406503 1.372816 0.000000 4 C 3.237404 2.775279 2.147828 0.000000 5 C 2.782674 2.774173 2.828680 1.390318 0.000000 6 C 2.142809 2.815350 3.195318 2.402384 1.373599 7 H 1.074275 2.126490 3.364084 4.068412 3.330882 8 H 2.111317 1.074914 2.106200 3.276721 3.140361 9 H 3.269904 3.125278 3.394091 2.111738 1.073216 10 H 2.439741 3.216181 3.338060 2.663128 2.105191 11 H 2.537949 3.445989 4.102647 3.384724 2.142255 12 H 1.073503 2.137984 2.732506 3.578530 3.289805 13 H 3.377995 2.126810 1.073989 2.580600 3.482040 14 H 2.663834 2.098969 1.074328 2.460155 3.241225 15 H 3.573344 3.287732 2.429681 1.073642 2.124764 16 H 4.077452 3.335672 2.583789 1.074071 2.133997 6 7 8 9 10 6 C 0.000000 7 H 2.575006 0.000000 8 H 3.394690 2.412299 0.000000 9 H 2.105295 3.566046 3.123824 0.000000 10 H 1.074274 3.054112 4.025226 3.043329 0.000000 11 H 1.073501 2.519334 3.844322 2.465509 1.805098 12 H 2.410248 1.805255 3.054161 4.002203 2.214992 13 H 4.116867 4.244296 2.444029 3.863769 4.328484 14 H 3.347477 3.723560 3.038740 4.036598 3.135904 15 H 2.708416 4.517200 4.012958 3.044458 2.525571 16 H 3.365593 4.856391 3.588314 2.425260 3.724309 11 12 13 14 15 11 H 0.000000 12 H 2.870410 0.000000 13 H 5.016515 3.777918 0.000000 14 H 4.319410 2.547858 1.812402 0.000000 15 H 3.760696 3.594630 2.936523 2.253092 0.000000 16 H 4.262652 4.530014 2.571955 3.071120 1.805802 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056480 1.225675 0.110566 2 6 0 -1.382195 -0.015278 -0.419073 3 6 0 -1.084552 -1.176638 0.249713 4 6 0 1.058266 -1.225576 0.111495 5 6 0 1.391815 0.014657 -0.420999 6 6 0 1.081188 1.172751 0.249152 7 1 0 -1.202644 2.102332 -0.492903 8 1 0 -1.564454 -0.070186 -1.476999 9 1 0 1.556225 0.069907 -1.480108 10 1 0 1.059252 1.146094 1.322871 11 1 0 1.295083 2.139451 -0.165754 12 1 0 -1.136023 1.396655 1.167376 13 1 0 -1.342151 -2.127901 -0.177126 14 1 0 -1.081085 -1.145816 1.323593 15 1 0 1.155287 -1.373048 1.170525 16 1 0 1.212253 -2.111045 -0.476605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5504883 3.7520572 2.3920613 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9848990679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.601442349 A.U. after 13 cycles Convg = 0.3190D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002599701 -0.003109499 -0.003049783 2 6 -0.004458156 0.012006936 -0.003460899 3 6 0.000272187 -0.003599497 0.003219978 4 6 0.001857917 0.003240613 -0.000642916 5 6 -0.001033463 -0.009933665 0.002653854 6 6 -0.003776101 0.004445553 -0.000866408 7 1 -0.001183999 0.000019106 -0.000508033 8 1 0.001312385 -0.000465131 0.000063212 9 1 0.001639551 0.000836761 -0.001353293 10 1 -0.000599195 0.000536719 0.000120851 11 1 0.002579711 -0.000975473 0.000060815 12 1 0.000068552 -0.001611894 0.001088286 13 1 0.001274626 0.000233197 0.000856039 14 1 0.000955633 -0.001546941 0.002094152 15 1 -0.002054724 -0.000371542 -0.000737743 16 1 0.000545374 0.000294755 0.000461888 ------------------------------------------------------------------- Cartesian Forces: Max 0.012006936 RMS 0.002949442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007508552 RMS 0.001545618 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.20955 0.00389 0.01201 0.01704 0.02017 Eigenvalues --- 0.02310 0.02772 0.02805 0.02949 0.04316 Eigenvalues --- 0.04546 0.04614 0.05443 0.05655 0.05959 Eigenvalues --- 0.06225 0.06336 0.06709 0.07069 0.07545 Eigenvalues --- 0.08416 0.09305 0.10413 0.12251 0.14681 Eigenvalues --- 0.17342 0.19777 0.29911 0.31972 0.36066 Eigenvalues --- 0.38052 0.38216 0.38235 0.38523 0.38753 Eigenvalues --- 0.38760 0.38932 0.38943 0.41234 0.41770 Eigenvalues --- 0.44583 0.500301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R1 1 0.57016 -0.55905 0.22917 -0.22819 -0.22467 R4 D25 D24 D1 D2 1 0.22342 0.11558 0.11403 -0.10522 -0.09737 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06589 -0.22467 0.00198 -0.20955 2 R2 0.00416 0.00206 -0.00192 0.00389 3 R3 0.00345 0.00262 -0.00062 0.01201 4 R4 -0.06409 0.22342 -0.00037 0.01704 5 R5 -0.00001 -0.00488 -0.00010 0.02017 6 R6 0.57790 -0.55905 -0.00005 0.02310 7 R7 -0.00419 -0.00182 0.00135 0.02772 8 R8 -0.00349 -0.00359 0.00004 0.02805 9 R9 -0.06574 0.22917 -0.00117 0.02949 10 R10 -0.00349 -0.00272 0.00029 0.04316 11 R11 -0.00419 -0.00174 0.00054 0.04546 12 R12 0.06345 -0.22819 0.00154 0.04614 13 R13 -0.00001 -0.00142 0.00054 0.05443 14 R14 0.00345 0.00365 0.00101 0.05655 15 R15 0.00416 0.00203 0.00036 0.05959 16 R16 -0.57942 0.57016 0.00164 0.06225 17 A1 -0.04361 0.03000 -0.00080 0.06336 18 A2 -0.02227 0.04017 -0.00157 0.06709 19 A3 -0.01777 -0.00566 -0.00110 0.07069 20 A4 -0.00780 0.01366 -0.00102 0.07545 21 A5 -0.00650 0.00246 -0.00080 0.08416 22 A6 0.01417 -0.01745 -0.00392 0.09305 23 A7 -0.10728 0.08980 0.00238 0.10413 24 A8 0.04753 -0.04024 0.00001 0.12251 25 A9 0.01926 -0.03100 0.00108 0.14681 26 A10 -0.04668 0.01081 -0.00415 0.17342 27 A11 -0.01043 0.02722 -0.00052 0.19777 28 A12 0.01999 0.00451 -0.00125 0.29911 29 A13 -0.10722 0.09399 0.00529 0.31972 30 A14 -0.01161 0.02707 -0.00079 0.36066 31 A15 -0.04483 0.01534 0.00005 0.38052 32 A16 0.02442 -0.04235 -0.00050 0.38216 33 A17 0.04529 -0.03708 0.00019 0.38235 34 A18 0.01950 0.00578 0.00034 0.38523 35 A19 0.00753 -0.00020 0.00086 0.38753 36 A20 0.00628 0.00230 0.00025 0.38760 37 A21 -0.01402 -0.00247 0.00052 0.38932 38 A22 -0.01727 0.02690 0.00066 0.38943 39 A23 -0.04361 0.03175 -0.00026 0.41234 40 A24 -0.01689 -0.00656 -0.00251 0.41770 41 A25 0.10888 -0.08219 -0.01037 0.44583 42 A26 0.04528 -0.00977 0.00062 0.50030 43 A27 0.00833 -0.03442 0.000001000.00000 44 A28 0.10793 -0.09590 0.000001000.00000 45 A29 0.00864 -0.02351 0.000001000.00000 46 A30 0.04415 0.01068 0.000001000.00000 47 D1 0.16636 -0.10522 0.000001000.00000 48 D2 0.16393 -0.09737 0.000001000.00000 49 D3 -0.01413 0.02818 0.000001000.00000 50 D4 -0.01656 0.03603 0.000001000.00000 51 D5 0.05435 -0.03439 0.000001000.00000 52 D6 0.16637 -0.09295 0.000001000.00000 53 D7 -0.01306 0.03908 0.000001000.00000 54 D8 0.05277 -0.03840 0.000001000.00000 55 D9 0.16479 -0.09696 0.000001000.00000 56 D10 -0.01464 0.03507 0.000001000.00000 57 D11 -0.00564 0.00114 0.000001000.00000 58 D12 -0.00295 -0.01794 0.000001000.00000 59 D13 0.00860 -0.00363 0.000001000.00000 60 D14 -0.01293 -0.00422 0.000001000.00000 61 D15 -0.01024 -0.02330 0.000001000.00000 62 D16 0.00130 -0.00899 0.000001000.00000 63 D17 -0.00270 0.00907 0.000001000.00000 64 D18 -0.00001 -0.01001 0.000001000.00000 65 D19 0.01153 0.00431 0.000001000.00000 66 D20 -0.05859 0.04658 0.000001000.00000 67 D21 -0.05489 0.04814 0.000001000.00000 68 D22 0.01072 -0.02698 0.000001000.00000 69 D23 0.01442 -0.02543 0.000001000.00000 70 D24 -0.16825 0.11403 0.000001000.00000 71 D25 -0.16455 0.11558 0.000001000.00000 72 D26 0.01526 -0.02020 0.000001000.00000 73 D27 -0.16664 0.09685 0.000001000.00000 74 D28 0.01589 -0.02075 0.000001000.00000 75 D29 -0.16601 0.09630 0.000001000.00000 76 D30 0.05635 -0.05098 0.000001000.00000 77 D31 0.05392 -0.04313 0.000001000.00000 78 D32 0.00650 -0.00791 0.000001000.00000 79 D33 0.00301 -0.01240 0.000001000.00000 80 D34 0.01321 -0.00254 0.000001000.00000 81 D35 -0.00786 -0.00417 0.000001000.00000 82 D36 -0.01135 -0.00867 0.000001000.00000 83 D37 -0.00115 0.00119 0.000001000.00000 84 D38 0.00364 0.01034 0.000001000.00000 85 D39 0.00015 0.00584 0.000001000.00000 86 D40 0.01035 0.01570 0.000001000.00000 87 D41 -0.05208 0.05463 0.000001000.00000 88 D42 -0.05145 0.05408 0.000001000.00000 RFO step: Lambda0=1.873971282D-05 Lambda=-1.68672705D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04254108 RMS(Int)= 0.00095980 Iteration 2 RMS(Cart)= 0.00109970 RMS(Int)= 0.00021816 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00021816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62296 -0.00540 0.00000 -0.01083 -0.01089 2.61207 R2 2.03008 0.00009 0.00000 -0.00073 -0.00073 2.02936 R3 2.02863 0.00024 0.00000 0.00082 0.00082 2.02945 R4 2.59425 0.00751 0.00000 0.01509 0.01522 2.60946 R5 2.03129 0.00080 0.00000 0.00297 0.00297 2.03427 R6 4.05881 -0.00201 0.00000 -0.01080 -0.01071 4.04810 R7 2.02954 -0.00017 0.00000 -0.00080 -0.00080 2.02874 R8 2.03019 0.00060 0.00000 0.00060 0.00060 2.03078 R9 2.62732 -0.00431 0.00000 -0.01631 -0.01638 2.61094 R10 2.02889 0.00071 0.00000 0.00065 0.00065 2.02954 R11 2.02970 0.00002 0.00000 0.00012 0.00012 2.02982 R12 2.59573 0.00462 0.00000 0.01536 0.01538 2.61111 R13 2.02809 0.00212 0.00000 0.00767 0.00767 2.03576 R14 2.03008 0.00055 0.00000 0.00006 0.00006 2.03014 R15 2.02862 -0.00005 0.00000 0.00055 0.00055 2.02917 R16 4.04932 0.00094 0.00000 -0.00835 -0.00846 4.04086 A1 2.07522 -0.00065 0.00000 0.01529 0.01552 2.09074 A2 2.09516 0.00017 0.00000 -0.01856 -0.01859 2.07656 A3 1.99649 0.00042 0.00000 0.00486 0.00481 2.00131 A4 2.11714 0.00173 0.00000 -0.00854 -0.00886 2.10828 A5 2.04993 -0.00027 0.00000 0.01125 0.01134 2.06127 A6 2.06350 -0.00170 0.00000 -0.00278 -0.00261 2.06090 A7 1.77648 0.00095 0.00000 0.01773 0.01745 1.79393 A8 2.09865 0.00054 0.00000 0.00627 0.00632 2.10497 A9 2.05261 0.00077 0.00000 0.00594 0.00609 2.05870 A10 1.76556 -0.00141 0.00000 -0.01594 -0.01574 1.74982 A11 1.63260 -0.00139 0.00000 -0.02123 -0.02135 1.61125 A12 2.00805 -0.00040 0.00000 -0.00303 -0.00337 2.00468 A13 1.81695 -0.00041 0.00000 -0.01368 -0.01425 1.80270 A14 1.60061 -0.00210 0.00000 -0.01611 -0.01578 1.58483 A15 1.76915 0.00165 0.00000 0.00346 0.00365 1.77279 A16 2.06990 0.00155 0.00000 0.01741 0.01720 2.08710 A17 2.08438 -0.00120 0.00000 -0.00675 -0.00671 2.07767 A18 1.99753 0.00015 0.00000 0.00413 0.00399 2.00152 A19 2.10712 0.00163 0.00000 0.02105 0.02068 2.12781 A20 2.04952 0.00024 0.00000 0.00054 0.00064 2.05015 A21 2.06316 -0.00176 0.00000 -0.01685 -0.01674 2.04642 A22 2.06159 -0.00022 0.00000 0.01473 0.01481 2.07639 A23 2.12422 -0.00089 0.00000 -0.03406 -0.03417 2.09006 A24 1.99623 0.00062 0.00000 0.00895 0.00888 2.00510 A25 1.80976 -0.00099 0.00000 -0.00287 -0.00383 1.80593 A26 1.76422 0.00216 0.00000 0.00231 0.00262 1.76683 A27 1.58498 -0.00093 0.00000 -0.00408 -0.00385 1.58113 A28 1.78735 0.00066 0.00000 0.00781 0.00714 1.79450 A29 1.61570 -0.00034 0.00000 -0.01154 -0.01143 1.60426 A30 1.72292 0.00076 0.00000 0.02744 0.02813 1.75105 D1 3.01903 -0.00058 0.00000 0.03730 0.03712 3.05615 D2 0.22631 0.00054 0.00000 0.03794 0.03791 0.26422 D3 -0.64977 -0.00058 0.00000 0.04216 0.04220 -0.60757 D4 2.84069 0.00053 0.00000 0.04280 0.04299 2.88368 D5 -1.20996 0.00030 0.00000 0.01575 0.01609 -1.19387 D6 -3.13885 0.00115 0.00000 0.02030 0.02048 -3.11838 D7 0.54212 -0.00055 0.00000 0.00286 0.00296 0.54508 D8 1.58014 -0.00054 0.00000 0.01779 0.01799 1.59813 D9 -0.34875 0.00031 0.00000 0.02235 0.02238 -0.32637 D10 -2.95097 -0.00139 0.00000 0.00490 0.00487 -2.94610 D11 0.14839 -0.00115 0.00000 -0.04449 -0.04451 0.10389 D12 2.24421 -0.00025 0.00000 -0.03368 -0.03363 2.21058 D13 -2.02551 -0.00038 0.00000 -0.03281 -0.03279 -2.05830 D14 2.32035 -0.00075 0.00000 -0.03706 -0.03720 2.28315 D15 -1.86703 0.00015 0.00000 -0.02626 -0.02632 -1.89334 D16 0.14644 0.00003 0.00000 -0.02538 -0.02548 0.12096 D17 -1.93126 -0.00175 0.00000 -0.04818 -0.04805 -1.97931 D18 0.16455 -0.00085 0.00000 -0.03737 -0.03717 0.12738 D19 2.17802 -0.00098 0.00000 -0.03650 -0.03633 2.14168 D20 1.06937 -0.00147 0.00000 0.01675 0.01657 1.08594 D21 -1.69065 -0.00140 0.00000 0.00690 0.00678 -1.68386 D22 -0.67426 0.00073 0.00000 0.03803 0.03819 -0.63607 D23 2.84891 0.00080 0.00000 0.02817 0.02840 2.87731 D24 3.02455 -0.00030 0.00000 0.00800 0.00788 3.03243 D25 0.26454 -0.00022 0.00000 -0.00185 -0.00191 0.26263 D26 0.53890 -0.00020 0.00000 0.02552 0.02560 0.56451 D27 -3.09714 -0.00116 0.00000 0.00480 0.00528 -3.09186 D28 -2.98717 0.00016 0.00000 0.03922 0.03904 -2.94812 D29 -0.34003 -0.00080 0.00000 0.01851 0.01872 -0.32131 D30 1.07945 -0.00226 0.00000 0.02916 0.02911 1.10856 D31 -1.71327 -0.00115 0.00000 0.02980 0.02989 -1.68337 D32 0.15344 -0.00085 0.00000 -0.07682 -0.07680 0.07664 D33 -1.93285 -0.00063 0.00000 -0.09028 -0.09022 -2.02308 D34 2.34075 -0.00129 0.00000 -0.10054 -0.10042 2.24033 D35 -2.00525 -0.00065 0.00000 -0.09352 -0.09352 -2.09877 D36 2.19164 -0.00044 0.00000 -0.10699 -0.10694 2.08470 D37 0.18206 -0.00109 0.00000 -0.11725 -0.11714 0.06492 D38 2.26970 -0.00111 0.00000 -0.09783 -0.09787 2.17183 D39 0.18340 -0.00089 0.00000 -0.11130 -0.11129 0.07211 D40 -1.82618 -0.00155 0.00000 -0.12156 -0.12149 -1.94767 D41 -1.20240 -0.00011 0.00000 0.02992 0.03018 -1.17222 D42 1.55471 0.00025 0.00000 0.04363 0.04362 1.59834 Item Value Threshold Converged? Maximum Force 0.007509 0.000450 NO RMS Force 0.001546 0.000300 NO Maximum Displacement 0.145228 0.001800 NO RMS Displacement 0.042478 0.001200 NO Predicted change in Energy=-9.471223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850265 2.244756 -1.433174 2 6 0 -0.557137 0.937066 -1.771739 3 6 0 -0.689268 -0.079392 -0.846453 4 6 0 0.872880 0.349491 0.555194 5 6 0 1.368926 1.562145 0.116602 6 6 0 0.587840 2.701403 0.082015 7 1 0 -0.667223 3.032636 -2.139559 8 1 0 0.070884 0.763725 -2.628692 9 1 0 2.241424 1.542899 -0.514985 10 1 0 -0.179683 2.828736 0.822843 11 1 0 0.995152 3.615082 -0.308261 12 1 0 -1.652400 2.436848 -0.745407 13 1 0 -0.440500 -1.090875 -1.106376 14 1 0 -1.450674 0.019639 -0.094582 15 1 0 0.170884 0.326426 1.367671 16 1 0 1.487167 -0.527353 0.468220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382246 0.000000 3 C 2.402462 1.380869 0.000000 4 C 3.242663 2.793709 2.142163 0.000000 5 C 2.791518 2.768804 2.803263 1.381649 0.000000 6 C 2.138333 2.803616 3.197793 2.415913 1.381738 7 H 1.073890 2.130452 3.370063 4.102789 3.376168 8 H 2.114529 1.076488 2.113067 3.309368 3.139909 9 H 3.300639 3.127045 3.366104 2.107705 1.077277 10 H 2.424938 3.233070 3.391672 2.706692 2.121608 11 H 2.559060 3.423907 4.095859 3.380028 2.129500 12 H 1.073938 2.121864 2.696164 3.525005 3.261377 13 H 3.376557 2.137488 1.073565 2.561335 3.436308 14 H 2.665233 2.110199 1.074643 2.435141 3.220880 15 H 3.545063 3.280060 2.409751 1.073988 2.127788 16 H 4.094322 3.367657 2.581841 1.074136 2.122173 6 7 8 9 10 6 C 0.000000 7 H 2.572992 0.000000 8 H 3.371909 2.435572 0.000000 9 H 2.105441 3.649491 3.128277 0.000000 10 H 1.074305 3.009169 4.029907 3.050397 0.000000 11 H 1.073792 2.540942 3.790635 2.426906 1.810517 12 H 2.402767 1.808092 3.052182 4.001763 2.186751 13 H 4.105012 4.257019 2.453263 3.805158 4.376444 14 H 3.373216 3.724766 3.048035 4.016049 3.216849 15 H 2.732633 4.508510 4.021461 3.051449 2.584820 16 H 3.373841 4.910746 3.641923 2.412786 3.763972 11 12 13 14 15 11 H 0.000000 12 H 2.930676 0.000000 13 H 4.984388 3.747510 0.000000 14 H 4.353727 2.511408 1.810364 0.000000 15 H 3.781988 3.499050 2.916066 2.204938 0.000000 16 H 4.243203 4.485115 2.552021 3.040864 1.808467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125467 1.163145 0.138471 2 6 0 -1.380709 -0.073029 -0.424849 3 6 0 -1.012750 -1.235151 0.223903 4 6 0 1.126630 -1.169861 0.136420 5 6 0 1.384270 0.071875 -0.411909 6 6 0 1.009832 1.241749 0.220856 7 1 0 -1.346537 2.057120 -0.413956 8 1 0 -1.560267 -0.119736 -1.485228 9 1 0 1.558825 0.119540 -1.473881 10 1 0 1.003233 1.273374 1.294675 11 1 0 1.186305 2.186554 -0.257923 12 1 0 -1.181700 1.270259 1.205574 13 1 0 -1.193337 -2.192990 -0.226069 14 1 0 -1.012366 -1.233708 1.298545 15 1 0 1.189291 -1.303012 1.200278 16 1 0 1.345718 -2.049769 -0.439367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5397259 3.7662691 2.3903004 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9906961556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.602391131 A.U. after 13 cycles Convg = 0.3008D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001662832 0.000740298 0.000151762 2 6 -0.003708223 -0.000697822 -0.000059070 3 6 0.000759091 0.000367463 -0.001217311 4 6 -0.000075414 -0.000390331 -0.000636767 5 6 0.000246982 0.001450683 0.001530876 6 6 0.001307033 -0.000944895 -0.001008813 7 1 -0.000407995 -0.000230514 -0.000419208 8 1 0.000209860 0.000193174 0.000773267 9 1 -0.000697642 -0.000127360 0.000229023 10 1 0.000454553 0.000126596 0.000346680 11 1 0.000071107 0.000089753 0.000230084 12 1 -0.000313514 -0.000334009 -0.000308845 13 1 0.000488358 0.000255831 -0.000619217 14 1 0.000337910 -0.000986394 0.000399905 15 1 -0.000166984 0.000697658 -0.000163063 16 1 -0.000167954 -0.000210130 0.000770698 ------------------------------------------------------------------- Cartesian Forces: Max 0.003708223 RMS 0.000840983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001300855 RMS 0.000430183 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.20948 0.00298 0.01391 0.01723 0.02011 Eigenvalues --- 0.02263 0.02515 0.02816 0.03035 0.04283 Eigenvalues --- 0.04501 0.04601 0.05444 0.05694 0.05961 Eigenvalues --- 0.06201 0.06295 0.06705 0.07070 0.07543 Eigenvalues --- 0.08419 0.09346 0.10496 0.12290 0.14683 Eigenvalues --- 0.17334 0.19618 0.29933 0.30432 0.36070 Eigenvalues --- 0.38052 0.38215 0.38236 0.38524 0.38755 Eigenvalues --- 0.38760 0.38933 0.38943 0.40836 0.41375 Eigenvalues --- 0.44993 0.495611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R1 1 0.57141 -0.55840 0.22953 -0.22935 -0.22385 R4 D25 D24 D1 D9 1 0.22270 0.11651 0.11391 -0.10492 -0.09748 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06473 -0.22385 0.00045 -0.20948 2 R2 0.00418 0.00206 -0.00091 0.00298 3 R3 0.00348 0.00262 -0.00018 0.01391 4 R4 -0.06373 0.22270 0.00017 0.01723 5 R5 0.00000 -0.00521 0.00008 0.02011 6 R6 0.57920 -0.55840 -0.00014 0.02263 7 R7 -0.00417 -0.00180 -0.00035 0.02515 8 R8 -0.00347 -0.00362 -0.00025 0.02816 9 R9 -0.06554 0.22953 0.00028 0.03035 10 R10 -0.00347 -0.00273 -0.00009 0.04283 11 R11 -0.00417 -0.00175 0.00020 0.04501 12 R12 0.06477 -0.22935 -0.00003 0.04601 13 R13 0.00000 -0.00169 0.00002 0.05444 14 R14 0.00347 0.00365 -0.00026 0.05694 15 R15 0.00418 0.00205 -0.00003 0.05961 16 R16 -0.57886 0.57141 -0.00008 0.06201 17 A1 -0.04411 0.03017 -0.00020 0.06295 18 A2 -0.02109 0.03929 -0.00004 0.06705 19 A3 -0.01780 -0.00542 0.00000 0.07070 20 A4 -0.00514 0.01146 0.00007 0.07543 21 A5 -0.00787 0.00365 -0.00039 0.08419 22 A6 0.01303 -0.01663 -0.00007 0.09346 23 A7 -0.10806 0.08940 -0.00021 0.10496 24 A8 0.04556 -0.03852 0.00008 0.12290 25 A9 0.01941 -0.03079 0.00029 0.14683 26 A10 -0.04502 0.01022 0.00037 0.17334 27 A11 -0.01000 0.02696 -0.00066 0.19618 28 A12 0.01839 0.00554 -0.00021 0.29933 29 A13 -0.10842 0.09478 0.00245 0.30432 30 A14 -0.00842 0.02428 0.00007 0.36070 31 A15 -0.04625 0.01637 0.00000 0.38052 32 A16 0.02084 -0.03909 -0.00004 0.38215 33 A17 0.04512 -0.03739 0.00003 0.38236 34 A18 0.01801 0.00719 -0.00012 0.38524 35 A19 0.00519 0.00294 -0.00005 0.38755 36 A20 0.00733 0.00089 -0.00002 0.38760 37 A21 -0.01241 -0.00437 -0.00004 0.38933 38 A22 -0.01841 0.02718 0.00002 0.38943 39 A23 -0.04592 0.03313 -0.00162 0.40836 40 A24 -0.01786 -0.00551 0.00071 0.41375 41 A25 0.10695 -0.08175 0.00144 0.44993 42 A26 0.04483 -0.00917 -0.00161 0.49561 43 A27 0.01065 -0.03584 0.000001000.00000 44 A28 0.10856 -0.09698 0.000001000.00000 45 A29 0.00803 -0.02204 0.000001000.00000 46 A30 0.04669 0.00978 0.000001000.00000 47 D1 0.16754 -0.10492 0.000001000.00000 48 D2 0.16489 -0.09670 0.000001000.00000 49 D3 -0.01255 0.02851 0.000001000.00000 50 D4 -0.01521 0.03673 0.000001000.00000 51 D5 0.05406 -0.03430 0.000001000.00000 52 D6 0.16655 -0.09321 0.000001000.00000 53 D7 -0.01381 0.03912 0.000001000.00000 54 D8 0.05265 -0.03857 0.000001000.00000 55 D9 0.16514 -0.09748 0.000001000.00000 56 D10 -0.01522 0.03485 0.000001000.00000 57 D11 -0.00352 -0.00230 0.000001000.00000 58 D12 -0.00121 -0.02121 0.000001000.00000 59 D13 0.01011 -0.00632 0.000001000.00000 60 D14 -0.01275 -0.00644 0.000001000.00000 61 D15 -0.01045 -0.02535 0.000001000.00000 62 D16 0.00087 -0.01046 0.000001000.00000 63 D17 -0.00207 0.00653 0.000001000.00000 64 D18 0.00024 -0.01238 0.000001000.00000 65 D19 0.01156 0.00251 0.000001000.00000 66 D20 -0.05544 0.04593 0.000001000.00000 67 D21 -0.05316 0.04852 0.000001000.00000 68 D22 0.01399 -0.02820 0.000001000.00000 69 D23 0.01628 -0.02561 0.000001000.00000 70 D24 -0.16617 0.11391 0.000001000.00000 71 D25 -0.16388 0.11651 0.000001000.00000 72 D26 0.01455 -0.02037 0.000001000.00000 73 D27 -0.16619 0.09516 0.000001000.00000 74 D28 0.01624 -0.02190 0.000001000.00000 75 D29 -0.16451 0.09363 0.000001000.00000 76 D30 0.05689 -0.04998 0.000001000.00000 77 D31 0.05423 -0.04177 0.000001000.00000 78 D32 0.00445 -0.00845 0.000001000.00000 79 D33 0.00268 -0.01381 0.000001000.00000 80 D34 0.01338 -0.00458 0.000001000.00000 81 D35 -0.00948 -0.00462 0.000001000.00000 82 D36 -0.01126 -0.00999 0.000001000.00000 83 D37 -0.00056 -0.00076 0.000001000.00000 84 D38 0.00164 0.00995 0.000001000.00000 85 D39 -0.00013 0.00458 0.000001000.00000 86 D40 0.01057 0.01381 0.000001000.00000 87 D41 -0.05410 0.05515 0.000001000.00000 88 D42 -0.05242 0.05362 0.000001000.00000 RFO step: Lambda0=9.835781941D-07 Lambda=-3.13309218D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03481255 RMS(Int)= 0.00051365 Iteration 2 RMS(Cart)= 0.00066011 RMS(Int)= 0.00013968 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00013968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61207 0.00001 0.00000 0.00220 0.00216 2.61423 R2 2.02936 0.00004 0.00000 -0.00044 -0.00044 2.02891 R3 2.02945 -0.00002 0.00000 0.00065 0.00065 2.03010 R4 2.60946 -0.00074 0.00000 -0.00290 -0.00288 2.60659 R5 2.03427 -0.00052 0.00000 0.00111 0.00111 2.03538 R6 4.04810 0.00059 0.00000 0.00669 0.00672 4.05482 R7 2.02874 0.00002 0.00000 -0.00003 -0.00003 2.02872 R8 2.03078 -0.00005 0.00000 -0.00033 -0.00033 2.03045 R9 2.61094 0.00027 0.00000 0.00056 0.00056 2.61150 R10 2.02954 -0.00003 0.00000 0.00030 0.00030 2.02984 R11 2.02982 0.00001 0.00000 -0.00009 -0.00009 2.02973 R12 2.61111 -0.00130 0.00000 -0.00267 -0.00265 2.60846 R13 2.03576 -0.00070 0.00000 -0.00054 -0.00054 2.03522 R14 2.03014 -0.00007 0.00000 -0.00091 -0.00091 2.02923 R15 2.02917 0.00002 0.00000 0.00027 0.00027 2.02944 R16 4.04086 0.00110 0.00000 -0.00604 -0.00608 4.03479 A1 2.09074 -0.00021 0.00000 0.00811 0.00821 2.09895 A2 2.07656 -0.00020 0.00000 -0.01594 -0.01592 2.06064 A3 2.00131 0.00008 0.00000 0.00230 0.00224 2.00354 A4 2.10828 0.00100 0.00000 -0.00162 -0.00184 2.10644 A5 2.06127 -0.00064 0.00000 0.00079 0.00086 2.06213 A6 2.06090 -0.00055 0.00000 0.00139 0.00150 2.06239 A7 1.79393 0.00019 0.00000 -0.00017 -0.00055 1.79338 A8 2.10497 -0.00019 0.00000 0.00012 0.00015 2.10512 A9 2.05870 0.00030 0.00000 0.00156 0.00160 2.06030 A10 1.74982 0.00035 0.00000 0.00376 0.00400 1.75382 A11 1.61125 -0.00070 0.00000 -0.00529 -0.00526 1.60599 A12 2.00468 -0.00004 0.00000 -0.00097 -0.00100 2.00368 A13 1.80270 0.00010 0.00000 -0.00266 -0.00310 1.79960 A14 1.58483 -0.00012 0.00000 0.00727 0.00738 1.59221 A15 1.77279 0.00021 0.00000 0.00018 0.00038 1.77317 A16 2.08710 0.00004 0.00000 -0.00231 -0.00231 2.08479 A17 2.07767 -0.00015 0.00000 -0.00116 -0.00107 2.07660 A18 2.00152 0.00002 0.00000 0.00130 0.00126 2.00278 A19 2.12781 0.00077 0.00000 0.00534 0.00507 2.13288 A20 2.05015 -0.00063 0.00000 -0.00491 -0.00481 2.04535 A21 2.04642 -0.00024 0.00000 -0.00161 -0.00149 2.04493 A22 2.07639 -0.00022 0.00000 0.00989 0.00993 2.08633 A23 2.09006 0.00001 0.00000 -0.00367 -0.00359 2.08647 A24 2.00510 -0.00004 0.00000 -0.00400 -0.00406 2.00105 A25 1.80593 -0.00001 0.00000 -0.00244 -0.00300 1.80293 A26 1.76683 0.00053 0.00000 -0.00267 -0.00240 1.76444 A27 1.58113 0.00018 0.00000 0.01579 0.01598 1.59711 A28 1.79450 0.00015 0.00000 0.00426 0.00375 1.79825 A29 1.60426 -0.00003 0.00000 -0.00348 -0.00340 1.60086 A30 1.75105 0.00038 0.00000 -0.00529 -0.00503 1.74602 D1 3.05615 -0.00005 0.00000 0.03482 0.03465 3.09080 D2 0.26422 0.00068 0.00000 0.03272 0.03267 0.29689 D3 -0.60757 -0.00073 0.00000 0.02380 0.02383 -0.58374 D4 2.88368 0.00000 0.00000 0.02170 0.02185 2.90553 D5 -1.19387 0.00106 0.00000 0.01625 0.01646 -1.17741 D6 -3.11838 0.00058 0.00000 0.01162 0.01179 -3.10659 D7 0.54508 0.00044 0.00000 0.01042 0.01047 0.55555 D8 1.59813 0.00031 0.00000 0.01824 0.01833 1.61646 D9 -0.32637 -0.00017 0.00000 0.01361 0.01365 -0.31272 D10 -2.94610 -0.00031 0.00000 0.01241 0.01233 -2.93376 D11 0.10389 -0.00048 0.00000 -0.04637 -0.04634 0.05755 D12 2.21058 -0.00045 0.00000 -0.04714 -0.04714 2.16344 D13 -2.05830 -0.00044 0.00000 -0.04408 -0.04406 -2.10236 D14 2.28315 -0.00047 0.00000 -0.04479 -0.04476 2.23839 D15 -1.89334 -0.00045 0.00000 -0.04556 -0.04556 -1.93891 D16 0.12096 -0.00043 0.00000 -0.04250 -0.04249 0.07848 D17 -1.97931 -0.00062 0.00000 -0.04646 -0.04642 -2.02574 D18 0.12738 -0.00060 0.00000 -0.04723 -0.04723 0.08015 D19 2.14168 -0.00058 0.00000 -0.04417 -0.04415 2.09753 D20 1.08594 -0.00023 0.00000 0.02231 0.02218 1.10812 D21 -1.68386 0.00012 0.00000 0.02634 0.02631 -1.65755 D22 -0.63607 -0.00016 0.00000 0.01601 0.01601 -0.62006 D23 2.87731 0.00019 0.00000 0.02003 0.02014 2.89745 D24 3.03243 0.00003 0.00000 0.02015 0.02001 3.05244 D25 0.26263 0.00038 0.00000 0.02417 0.02414 0.28677 D26 0.56451 0.00074 0.00000 0.02885 0.02887 0.59338 D27 -3.09186 0.00018 0.00000 0.03248 0.03265 -3.05921 D28 -2.94812 0.00030 0.00000 0.02417 0.02407 -2.92405 D29 -0.32131 -0.00025 0.00000 0.02780 0.02785 -0.29345 D30 1.10856 -0.00059 0.00000 0.03596 0.03583 1.14438 D31 -1.68337 0.00013 0.00000 0.03386 0.03384 -1.64953 D32 0.07664 -0.00012 0.00000 -0.05797 -0.05797 0.01868 D33 -2.02308 0.00009 0.00000 -0.06800 -0.06798 -2.09105 D34 2.24033 0.00010 0.00000 -0.06248 -0.06249 2.17784 D35 -2.09877 -0.00011 0.00000 -0.06481 -0.06479 -2.16356 D36 2.08470 0.00011 0.00000 -0.07484 -0.07481 2.00989 D37 0.06492 0.00011 0.00000 -0.06932 -0.06932 -0.00440 D38 2.17183 -0.00028 0.00000 -0.07044 -0.07045 2.10138 D39 0.07211 -0.00007 0.00000 -0.08047 -0.08046 -0.00835 D40 -1.94767 -0.00007 0.00000 -0.07495 -0.07497 -2.02264 D41 -1.17222 0.00075 0.00000 0.02723 0.02740 -1.14482 D42 1.59834 0.00032 0.00000 0.02255 0.02260 1.62094 Item Value Threshold Converged? Maximum Force 0.001301 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.101019 0.001800 NO RMS Displacement 0.034817 0.001200 NO Predicted change in Energy=-1.698955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863320 2.243221 -1.410021 2 6 0 -0.552227 0.944998 -1.772799 3 6 0 -0.676968 -0.088100 -0.867402 4 6 0 0.853424 0.354433 0.570017 5 6 0 1.367915 1.555625 0.120343 6 6 0 0.608339 2.706884 0.065772 7 1 0 -0.719500 3.048545 -2.105365 8 1 0 0.080784 0.795060 -2.631230 9 1 0 2.241069 1.512339 -0.508656 10 1 0 -0.145890 2.879288 0.810425 11 1 0 1.027788 3.598317 -0.361718 12 1 0 -1.659317 2.393919 -0.704497 13 1 0 -0.404846 -1.090089 -1.140315 14 1 0 -1.449077 -0.017478 -0.123532 15 1 0 0.135507 0.353453 1.369003 16 1 0 1.464325 -0.527182 0.513291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383391 0.000000 3 C 2.400879 1.379346 0.000000 4 C 3.230368 2.795248 2.145719 0.000000 5 C 2.791632 2.764742 2.803394 1.381944 0.000000 6 C 2.135118 2.798482 3.214773 2.418337 1.380337 7 H 1.073655 2.136233 3.372374 4.109745 3.397041 8 H 2.116566 1.077074 2.113114 3.322516 3.131505 9 H 3.314193 3.118082 3.347393 2.104719 1.076992 10 H 2.418608 3.252634 3.450005 2.726044 2.126005 11 H 2.551767 3.395247 4.092870 3.379543 2.126184 12 H 1.074284 2.113360 2.674317 3.478183 3.247650 13 H 3.375484 2.136196 1.073551 2.568097 3.425163 14 H 2.666257 2.109687 1.074468 2.433277 3.235672 15 H 3.505974 3.270141 2.420040 1.074144 2.126782 16 H 4.097828 3.385263 2.585390 1.074088 2.121742 6 7 8 9 10 6 C 0.000000 7 H 2.567825 0.000000 8 H 3.347716 2.448506 0.000000 9 H 2.103025 3.697888 3.112336 0.000000 10 H 1.073821 2.976492 4.029935 3.050589 0.000000 11 H 1.073936 2.528946 3.729041 2.417632 1.807883 12 H 2.415269 1.809482 3.049033 4.003567 2.195685 13 H 4.110741 4.261293 2.452030 3.764636 4.430394 14 H 3.419202 3.722962 3.047826 4.013207 3.310865 15 H 2.731413 4.479486 4.024908 3.049920 2.602121 16 H 3.375229 4.940879 3.681104 2.409845 3.779566 11 12 13 14 15 11 H 0.000000 12 H 2.964559 0.000000 13 H 4.963849 3.728532 0.000000 14 H 4.389256 2.489289 1.809629 0.000000 15 H 3.784270 3.418230 2.944906 2.208202 0.000000 16 H 4.239805 4.446683 2.558335 3.025434 1.809287 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085788 1.189742 0.163727 2 6 0 -1.378391 -0.025627 -0.428753 3 6 0 -1.056051 -1.210692 0.199193 4 6 0 1.089297 -1.198621 0.161170 5 6 0 1.385815 0.024948 -0.408676 6 6 0 1.048882 1.219126 0.196094 7 1 0 -1.297262 2.107666 -0.351472 8 1 0 -1.551656 -0.044192 -1.491637 9 1 0 1.559372 0.043757 -1.471425 10 1 0 1.063913 1.292802 1.267279 11 1 0 1.231221 2.143611 -0.319092 12 1 0 -1.131188 1.253680 1.235145 13 1 0 -1.254593 -2.152742 -0.275817 14 1 0 -1.074695 -1.234676 1.273231 15 1 0 1.131839 -1.308149 1.228868 16 1 0 1.300468 -2.095008 -0.391607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5378555 3.7696714 2.3895578 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0067212130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.602537909 A.U. after 12 cycles Convg = 0.3340D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001067913 -0.001161539 0.000529560 2 6 -0.003345269 0.000426736 -0.001672702 3 6 0.000535492 -0.000181899 -0.000419053 4 6 0.001489083 0.001443290 0.000277208 5 6 0.001022606 -0.001568459 0.001827922 6 6 -0.001192587 0.001321476 -0.002512129 7 1 0.000279357 -0.000398608 -0.000417903 8 1 -0.000180315 0.000223387 0.000984193 9 1 -0.000431499 -0.000029599 0.000043559 10 1 0.000234911 -0.000599681 0.000692382 11 1 0.000617419 0.000220907 0.001016887 12 1 -0.000120843 0.000865427 -0.000208835 13 1 0.000522926 0.000305640 -0.000680991 14 1 0.000417220 -0.000837924 0.000552423 15 1 -0.000311109 0.000430031 -0.000333248 16 1 -0.000605307 -0.000459188 0.000320728 ------------------------------------------------------------------- Cartesian Forces: Max 0.003345269 RMS 0.000979392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001077990 RMS 0.000462000 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 20 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.20916 0.00200 0.00889 0.01699 0.02042 Eigenvalues --- 0.02251 0.02383 0.02874 0.03238 0.04223 Eigenvalues --- 0.04509 0.04613 0.05471 0.05722 0.05988 Eigenvalues --- 0.06153 0.06409 0.06719 0.07060 0.07544 Eigenvalues --- 0.08350 0.09338 0.10539 0.12289 0.14699 Eigenvalues --- 0.17405 0.19465 0.29132 0.29954 0.36077 Eigenvalues --- 0.38052 0.38215 0.38237 0.38524 0.38756 Eigenvalues --- 0.38760 0.38934 0.38942 0.40260 0.41386 Eigenvalues --- 0.45132 0.491951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R1 1 0.57386 -0.55457 0.23073 -0.23012 -0.22293 R4 D25 D24 D1 D2 1 0.22140 0.11436 0.11362 -0.10609 -0.10235 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06425 -0.22293 -0.00058 -0.20916 2 R2 0.00419 0.00199 -0.00073 0.00200 3 R3 0.00348 0.00246 0.00139 0.00889 4 R4 -0.06371 0.22140 0.00013 0.01699 5 R5 0.00000 -0.00459 0.00012 0.02042 6 R6 0.57959 -0.55457 -0.00013 0.02251 7 R7 -0.00416 -0.00176 0.00003 0.02383 8 R8 -0.00346 -0.00374 0.00018 0.02874 9 R9 -0.06546 0.23073 -0.00060 0.03238 10 R10 -0.00346 -0.00278 -0.00019 0.04223 11 R11 -0.00416 -0.00181 -0.00027 0.04509 12 R12 0.06529 -0.23012 0.00017 0.04613 13 R13 0.00000 -0.00174 -0.00011 0.05471 14 R14 0.00348 0.00353 0.00032 0.05722 15 R15 0.00419 0.00198 -0.00002 0.05988 16 R16 -0.57837 0.57386 -0.00045 0.06153 17 A1 -0.04510 0.03077 -0.00072 0.06409 18 A2 -0.02139 0.04061 0.00001 0.06719 19 A3 -0.01868 -0.00474 0.00007 0.07060 20 A4 -0.00183 0.00896 0.00007 0.07544 21 A5 -0.00963 0.00517 -0.00013 0.08350 22 A6 0.01159 -0.01440 -0.00038 0.09338 23 A7 -0.10796 0.08719 0.00068 0.10539 24 A8 0.04462 -0.03853 -0.00005 0.12289 25 A9 0.02010 -0.03003 -0.00032 0.14699 26 A10 -0.04443 0.01211 0.00036 0.17405 27 A11 -0.01033 0.02577 -0.00133 0.19465 28 A12 0.01827 0.00574 0.00243 0.29132 29 A13 -0.10919 0.09609 0.00055 0.29954 30 A14 -0.00767 0.02453 -0.00025 0.36077 31 A15 -0.04671 0.01566 -0.00005 0.38052 32 A16 0.02019 -0.03975 0.00010 0.38215 33 A17 0.04628 -0.03801 -0.00008 0.38237 34 A18 0.01836 0.00747 0.00007 0.38524 35 A19 0.00198 0.00508 0.00002 0.38756 36 A20 0.00885 -0.00054 -0.00008 0.38760 37 A21 -0.01066 -0.00445 0.00011 0.38934 38 A22 -0.01910 0.02757 0.00000 0.38942 39 A23 -0.04475 0.03406 -0.00180 0.40260 40 A24 -0.01737 -0.00588 -0.00003 0.41386 41 A25 0.10676 -0.08262 0.00121 0.45132 42 A26 0.04453 -0.00947 -0.00094 0.49195 43 A27 0.01184 -0.03723 0.000001000.00000 44 A28 0.10846 -0.09744 0.000001000.00000 45 A29 0.00760 -0.02245 0.000001000.00000 46 A30 0.04673 0.00789 0.000001000.00000 47 D1 0.16789 -0.10609 0.000001000.00000 48 D2 0.16520 -0.10235 0.000001000.00000 49 D3 -0.01173 0.02884 0.000001000.00000 50 D4 -0.01441 0.03258 0.000001000.00000 51 D5 0.05434 -0.03600 0.000001000.00000 52 D6 0.16661 -0.09579 0.000001000.00000 53 D7 -0.01374 0.03511 0.000001000.00000 54 D8 0.05291 -0.03595 0.000001000.00000 55 D9 0.16518 -0.09574 0.000001000.00000 56 D10 -0.01516 0.03516 0.000001000.00000 57 D11 -0.00104 -0.00350 0.000001000.00000 58 D12 -0.00001 -0.02221 0.000001000.00000 59 D13 0.01135 -0.00679 0.000001000.00000 60 D14 -0.01166 -0.00729 0.000001000.00000 61 D15 -0.01063 -0.02600 0.000001000.00000 62 D16 0.00073 -0.01058 0.000001000.00000 63 D17 -0.00092 0.00587 0.000001000.00000 64 D18 0.00011 -0.01284 0.000001000.00000 65 D19 0.01147 0.00258 0.000001000.00000 66 D20 -0.05414 0.04610 0.000001000.00000 67 D21 -0.05247 0.04684 0.000001000.00000 68 D22 0.01490 -0.02873 0.000001000.00000 69 D23 0.01657 -0.02799 0.000001000.00000 70 D24 -0.16512 0.11362 0.000001000.00000 71 D25 -0.16345 0.11436 0.000001000.00000 72 D26 0.01418 -0.02407 0.000001000.00000 73 D27 -0.16703 0.09519 0.000001000.00000 74 D28 0.01646 -0.02402 0.000001000.00000 75 D29 -0.16474 0.09524 0.000001000.00000 76 D30 0.05694 -0.04959 0.000001000.00000 77 D31 0.05425 -0.04585 0.000001000.00000 78 D32 0.00260 -0.00485 0.000001000.00000 79 D33 0.00148 -0.01019 0.000001000.00000 80 D34 0.01216 -0.00038 0.000001000.00000 81 D35 -0.00983 -0.00132 0.000001000.00000 82 D36 -0.01094 -0.00666 0.000001000.00000 83 D37 -0.00026 0.00315 0.000001000.00000 84 D38 0.00113 0.01329 0.000001000.00000 85 D39 0.00002 0.00795 0.000001000.00000 86 D40 0.01070 0.01776 0.000001000.00000 87 D41 -0.05517 0.05348 0.000001000.00000 88 D42 -0.05288 0.05353 0.000001000.00000 RFO step: Lambda0=1.628312745D-06 Lambda=-4.98455649D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03764089 RMS(Int)= 0.00075186 Iteration 2 RMS(Cart)= 0.00088197 RMS(Int)= 0.00020568 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00020568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61423 -0.00059 0.00000 -0.00604 -0.00596 2.60827 R2 2.02891 0.00001 0.00000 -0.00009 -0.00009 2.02883 R3 2.03010 0.00007 0.00000 -0.00075 -0.00075 2.02935 R4 2.60659 0.00020 0.00000 0.00474 0.00477 2.61135 R5 2.03538 -0.00092 0.00000 0.00019 0.00019 2.03557 R6 4.05482 0.00092 0.00000 0.01274 0.01265 4.06747 R7 2.02872 0.00002 0.00000 0.00036 0.00036 2.02908 R8 2.03045 0.00003 0.00000 -0.00072 -0.00072 2.02973 R9 2.61150 -0.00108 0.00000 -0.00859 -0.00866 2.60284 R10 2.02984 -0.00004 0.00000 0.00006 0.00006 2.02990 R11 2.02973 0.00002 0.00000 -0.00128 -0.00128 2.02845 R12 2.60846 0.00097 0.00000 0.00983 0.00980 2.61825 R13 2.03522 -0.00037 0.00000 0.00149 0.00149 2.03671 R14 2.02923 0.00022 0.00000 0.00158 0.00158 2.03081 R15 2.02944 0.00002 0.00000 0.00004 0.00004 2.02949 R16 4.03479 0.00072 0.00000 0.01327 0.01336 4.04815 A1 2.09895 -0.00054 0.00000 -0.00154 -0.00186 2.09709 A2 2.06064 0.00048 0.00000 0.02109 0.02096 2.08160 A3 2.00354 -0.00005 0.00000 -0.00047 -0.00078 2.00276 A4 2.10644 0.00053 0.00000 0.00812 0.00783 2.11427 A5 2.06213 -0.00036 0.00000 -0.00690 -0.00678 2.05535 A6 2.06239 -0.00039 0.00000 -0.00310 -0.00299 2.05940 A7 1.79338 0.00041 0.00000 0.00137 0.00067 1.79405 A8 2.10512 -0.00028 0.00000 -0.01769 -0.01754 2.08758 A9 2.06030 0.00031 0.00000 0.01224 0.01227 2.07257 A10 1.75382 0.00026 0.00000 0.00767 0.00798 1.76180 A11 1.60599 -0.00085 0.00000 -0.00424 -0.00406 1.60193 A12 2.00368 0.00004 0.00000 0.00383 0.00379 2.00747 A13 1.79960 0.00013 0.00000 -0.00582 -0.00656 1.79305 A14 1.59221 -0.00048 0.00000 -0.00606 -0.00590 1.58631 A15 1.77317 -0.00004 0.00000 -0.02872 -0.02814 1.74503 A16 2.08479 0.00020 0.00000 -0.00735 -0.00747 2.07732 A17 2.07660 0.00003 0.00000 0.02877 0.02864 2.10524 A18 2.00278 -0.00004 0.00000 -0.00209 -0.00252 2.00026 A19 2.13288 0.00050 0.00000 -0.01145 -0.01182 2.12105 A20 2.04535 -0.00026 0.00000 0.00581 0.00586 2.05120 A21 2.04493 -0.00034 0.00000 -0.00057 -0.00049 2.04443 A22 2.08633 -0.00041 0.00000 -0.01652 -0.01659 2.06974 A23 2.08647 -0.00029 0.00000 -0.00603 -0.00624 2.08023 A24 2.00105 0.00018 0.00000 0.00507 0.00465 2.00570 A25 1.80293 0.00040 0.00000 -0.00813 -0.00846 1.79447 A26 1.76444 0.00036 0.00000 -0.02258 -0.02247 1.74197 A27 1.59711 -0.00053 0.00000 -0.00529 -0.00516 1.59195 A28 1.79825 0.00009 0.00000 0.00125 0.00079 1.79904 A29 1.60086 0.00004 0.00000 0.00660 0.00668 1.60755 A30 1.74602 0.00093 0.00000 0.02845 0.02874 1.77476 D1 3.09080 -0.00051 0.00000 -0.01223 -0.01241 3.07839 D2 0.29689 0.00032 0.00000 -0.00548 -0.00554 0.29134 D3 -0.58374 -0.00075 0.00000 0.02681 0.02685 -0.55689 D4 2.90553 0.00008 0.00000 0.03356 0.03372 2.93925 D5 -1.17741 0.00105 0.00000 0.02634 0.02648 -1.15093 D6 -3.10659 0.00056 0.00000 0.02396 0.02415 -3.08244 D7 0.55555 0.00038 0.00000 0.02601 0.02599 0.58154 D8 1.61646 0.00023 0.00000 0.01885 0.01887 1.63533 D9 -0.31272 -0.00026 0.00000 0.01647 0.01654 -0.29619 D10 -2.93376 -0.00044 0.00000 0.01852 0.01838 -2.91539 D11 0.05755 -0.00043 0.00000 -0.06878 -0.06877 -0.01122 D12 2.16344 -0.00034 0.00000 -0.07909 -0.07918 2.08426 D13 -2.10236 -0.00050 0.00000 -0.08618 -0.08618 -2.18854 D14 2.23839 -0.00047 0.00000 -0.08450 -0.08449 2.15390 D15 -1.93891 -0.00038 0.00000 -0.09482 -0.09490 -2.03381 D16 0.07848 -0.00054 0.00000 -0.10191 -0.10190 -0.02342 D17 -2.02574 -0.00058 0.00000 -0.08054 -0.08050 -2.10623 D18 0.08015 -0.00049 0.00000 -0.09085 -0.09090 -0.01075 D19 2.09753 -0.00065 0.00000 -0.09794 -0.09790 1.99963 D20 1.10812 -0.00052 0.00000 0.04436 0.04423 1.15234 D21 -1.65755 -0.00016 0.00000 0.06295 0.06302 -1.59453 D22 -0.62006 -0.00009 0.00000 0.05753 0.05755 -0.56251 D23 2.89745 0.00027 0.00000 0.07612 0.07635 2.97380 D24 3.05244 -0.00046 0.00000 0.01833 0.01792 3.07036 D25 0.28677 -0.00011 0.00000 0.03693 0.03672 0.32349 D26 0.59338 0.00058 0.00000 0.00804 0.00801 0.60139 D27 -3.05921 -0.00048 0.00000 -0.02842 -0.02815 -3.08736 D28 -2.92405 0.00024 0.00000 -0.00925 -0.00941 -2.93346 D29 -0.29345 -0.00082 0.00000 -0.04572 -0.04558 -0.33903 D30 1.14438 -0.00099 0.00000 0.02271 0.02247 1.16686 D31 -1.64953 -0.00016 0.00000 0.02946 0.02934 -1.62019 D32 0.01868 -0.00021 0.00000 -0.04175 -0.04170 -0.02302 D33 -2.09105 0.00018 0.00000 -0.02667 -0.02649 -2.11754 D34 2.17784 -0.00012 0.00000 -0.03659 -0.03651 2.14133 D35 -2.16356 0.00007 0.00000 -0.02713 -0.02721 -2.19077 D36 2.00989 0.00047 0.00000 -0.01205 -0.01200 1.99789 D37 -0.00440 0.00016 0.00000 -0.02197 -0.02203 -0.02643 D38 2.10138 0.00020 0.00000 -0.02264 -0.02273 2.07866 D39 -0.00835 0.00060 0.00000 -0.00756 -0.00752 -0.01587 D40 -2.02264 0.00029 0.00000 -0.01748 -0.01754 -2.04018 D41 -1.14482 0.00060 0.00000 0.00484 0.00505 -1.13977 D42 1.62094 0.00026 0.00000 -0.01246 -0.01237 1.60856 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.122675 0.001800 NO RMS Displacement 0.037692 0.001200 NO Predicted change in Energy=-2.746951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887062 2.236303 -1.395129 2 6 0 -0.557093 0.949895 -1.771057 3 6 0 -0.657621 -0.102612 -0.881291 4 6 0 0.839519 0.372732 0.590275 5 6 0 1.373312 1.548696 0.111418 6 6 0 0.623190 2.711852 0.047771 7 1 0 -0.748113 3.050883 -2.080541 8 1 0 0.080159 0.826189 -2.630656 9 1 0 2.227557 1.478264 -0.541973 10 1 0 -0.109145 2.893957 0.812891 11 1 0 1.061168 3.594842 -0.378712 12 1 0 -1.662204 2.388154 -0.667580 13 1 0 -0.342901 -1.083970 -1.182646 14 1 0 -1.437632 -0.082396 -0.143163 15 1 0 0.092455 0.415285 1.360946 16 1 0 1.412416 -0.534842 0.572764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380235 0.000000 3 C 2.405660 1.381869 0.000000 4 C 3.224253 2.803485 2.152414 0.000000 5 C 2.802102 2.762017 2.799461 1.377364 0.000000 6 C 2.142187 2.793867 3.228752 2.410931 1.385520 7 H 1.073609 2.132234 3.375044 4.101990 3.400249 8 H 2.109613 1.077175 2.113592 3.340157 3.116606 9 H 3.317130 3.089352 3.307349 2.104955 1.077783 10 H 2.431669 3.264479 3.485758 2.702980 2.121196 11 H 2.583473 3.398991 4.108283 3.371952 2.127058 12 H 1.073886 2.123092 2.694212 3.450035 3.244362 13 H 3.371272 2.128077 1.073744 2.581346 3.398664 14 H 2.692009 2.119200 1.074085 2.435260 3.259859 15 H 3.445506 3.243018 2.420426 1.074174 2.118145 16 H 4.103589 3.402486 2.566350 1.073409 2.134362 6 7 8 9 10 6 C 0.000000 7 H 2.554432 0.000000 8 H 3.320328 2.436786 0.000000 9 H 2.107969 3.700667 3.065798 0.000000 10 H 1.074656 2.967297 4.021134 3.049595 0.000000 11 H 1.073958 2.542757 3.701226 2.422194 1.811295 12 H 2.416512 1.808654 3.054379 3.996738 2.204455 13 H 4.105547 4.250579 2.434013 3.685479 4.456536 14 H 3.477249 3.747840 3.052350 4.003539 3.396703 15 H 2.698208 4.415514 4.012716 3.051178 2.546532 16 H 3.382236 4.956343 3.726824 2.441248 3.758920 11 12 13 14 15 11 H 0.000000 12 H 2.992707 0.000000 13 H 4.950657 3.749866 0.000000 14 H 4.452142 2.535559 1.811660 0.000000 15 H 3.751586 3.329558 2.984487 2.202544 0.000000 16 H 4.252408 4.419915 2.542468 2.973220 1.807282 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.058863 -1.212508 0.190433 2 6 0 1.379296 -0.018355 -0.423056 3 6 0 1.088857 1.192917 0.175297 4 6 0 -1.063415 1.214781 0.186920 5 6 0 -1.382451 0.020116 -0.419811 6 6 0 -1.083187 -1.196028 0.172728 7 1 0 1.238762 -2.143142 -0.313742 8 1 0 1.545207 -0.029676 -1.487316 9 1 0 -1.520094 0.025498 -1.488755 10 1 0 -1.132111 -1.272161 1.243566 11 1 0 -1.303350 -2.104513 -0.356015 12 1 0 1.072263 -1.272101 1.262581 13 1 0 1.299180 2.106873 -0.347557 14 1 0 1.128791 1.262776 1.246364 15 1 0 -1.073687 1.273650 1.259431 16 1 0 -1.242742 2.147252 -0.313627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5367573 3.7624303 2.3887898 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9383226697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.602530046 A.U. after 14 cycles Convg = 0.4133D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004484964 0.004054054 0.002172258 2 6 -0.003839182 -0.003171520 0.000832796 3 6 0.000536003 0.001273985 -0.004296241 4 6 -0.001787421 -0.001669152 0.000236658 5 6 -0.000445649 0.001964562 -0.000947638 6 6 0.001618229 -0.002514963 0.000223944 7 1 -0.000824607 -0.000542574 -0.000964245 8 1 -0.000475852 -0.000114793 0.000905151 9 1 0.000309550 0.000146423 0.002047885 10 1 0.000026357 0.000422143 -0.000370339 11 1 -0.001024138 0.000248545 -0.000531886 12 1 -0.000998890 -0.000759801 -0.000771250 13 1 0.000017279 -0.000207702 0.000449937 14 1 0.000518628 -0.000178446 0.000475804 15 1 0.000715749 0.000414500 0.000786440 16 1 0.001168980 0.000634739 -0.000249273 ------------------------------------------------------------------- Cartesian Forces: Max 0.004484964 RMS 0.001595411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002179761 RMS 0.000667036 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 21 22 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20920 0.00261 0.00747 0.01668 0.02021 Eigenvalues --- 0.02278 0.02474 0.02932 0.03617 0.04123 Eigenvalues --- 0.04487 0.04638 0.05486 0.05756 0.05986 Eigenvalues --- 0.06082 0.06372 0.06730 0.07059 0.07553 Eigenvalues --- 0.08226 0.09296 0.10507 0.12231 0.14732 Eigenvalues --- 0.17310 0.19295 0.28412 0.29969 0.36081 Eigenvalues --- 0.38052 0.38215 0.38237 0.38525 0.38756 Eigenvalues --- 0.38760 0.38933 0.38942 0.40029 0.41390 Eigenvalues --- 0.45195 0.490521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R1 1 0.56725 -0.56098 0.23142 -0.22924 -0.22284 R4 D24 D25 D1 D29 1 0.22214 0.11156 0.11034 -0.10509 0.10189 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06469 -0.22284 -0.00157 -0.20920 2 R2 0.00420 0.00195 0.00009 0.00261 3 R3 0.00350 0.00257 0.00024 0.00747 4 R4 -0.06438 0.22214 -0.00066 0.01668 5 R5 0.00000 -0.00370 -0.00032 0.02021 6 R6 0.58000 -0.56098 0.00025 0.02278 7 R7 -0.00415 -0.00169 -0.00038 0.02474 8 R8 -0.00344 -0.00366 -0.00052 0.02932 9 R9 -0.06480 0.23142 0.00295 0.03617 10 R10 -0.00344 -0.00275 -0.00010 0.04123 11 R11 -0.00415 -0.00170 0.00082 0.04487 12 R12 0.06505 -0.22924 -0.00073 0.04638 13 R13 0.00000 -0.00127 -0.00064 0.05486 14 R14 0.00349 0.00336 -0.00133 0.05756 15 R15 0.00420 0.00207 0.00034 0.05986 16 R16 -0.57760 0.56725 0.00008 0.06082 17 A1 -0.04272 0.03101 0.00063 0.06372 18 A2 -0.01881 0.03561 -0.00001 0.06730 19 A3 -0.01664 -0.00702 -0.00043 0.07059 20 A4 0.00095 0.00312 -0.00027 0.07553 21 A5 -0.01075 0.00773 -0.00026 0.08226 22 A6 0.01010 -0.01136 -0.00009 0.09296 23 A7 -0.10886 0.08800 -0.00024 0.10507 24 A8 0.04470 -0.03811 0.00046 0.12231 25 A9 0.02052 -0.03117 0.00139 0.14732 26 A10 -0.04547 0.01096 0.00045 0.17310 27 A11 -0.00912 0.02852 0.00098 0.19295 28 A12 0.01842 0.00486 0.00237 0.28412 29 A13 -0.10919 0.09719 -0.00029 0.29969 30 A14 -0.00776 0.02697 -0.00010 0.36081 31 A15 -0.04430 0.01291 0.00008 0.38052 32 A16 0.01769 -0.03686 -0.00003 0.38215 33 A17 0.04345 -0.03707 0.00006 0.38237 34 A18 0.01640 0.00877 -0.00008 0.38525 35 A19 -0.00063 0.00790 -0.00004 0.38756 36 A20 0.01036 -0.00215 -0.00016 0.38760 37 A21 -0.00942 -0.00490 0.00004 0.38933 38 A22 -0.02160 0.03206 0.00008 0.38942 39 A23 -0.04681 0.03408 -0.00208 0.40029 40 A24 -0.01961 -0.00480 0.00019 0.41390 41 A25 0.10690 -0.08262 -0.00283 0.45195 42 A26 0.04521 -0.00928 -0.00109 0.49052 43 A27 0.00982 -0.03307 0.000001000.00000 44 A28 0.10730 -0.09636 0.000001000.00000 45 A29 0.01067 -0.02379 0.000001000.00000 46 A30 0.04652 0.00511 0.000001000.00000 47 D1 0.16885 -0.10509 0.000001000.00000 48 D2 0.16595 -0.10123 0.000001000.00000 49 D3 -0.01270 0.02794 0.000001000.00000 50 D4 -0.01560 0.03180 0.000001000.00000 51 D5 0.05415 -0.03814 0.000001000.00000 52 D6 0.16544 -0.09528 0.000001000.00000 53 D7 -0.01464 0.03786 0.000001000.00000 54 D8 0.05296 -0.03826 0.000001000.00000 55 D9 0.16426 -0.09540 0.000001000.00000 56 D10 -0.01583 0.03774 0.000001000.00000 57 D11 0.00075 0.00049 0.000001000.00000 58 D12 0.00074 -0.01596 0.000001000.00000 59 D13 0.01147 -0.00028 0.000001000.00000 60 D14 -0.01078 -0.00280 0.000001000.00000 61 D15 -0.01078 -0.01924 0.000001000.00000 62 D16 -0.00005 -0.00357 0.000001000.00000 63 D17 0.00019 0.01016 0.000001000.00000 64 D18 0.00018 -0.00628 0.000001000.00000 65 D19 0.01091 0.00939 0.000001000.00000 66 D20 -0.05300 0.04317 0.000001000.00000 67 D21 -0.05186 0.04195 0.000001000.00000 68 D22 0.01553 -0.03507 0.000001000.00000 69 D23 0.01666 -0.03628 0.000001000.00000 70 D24 -0.16618 0.11156 0.000001000.00000 71 D25 -0.16505 0.11034 0.000001000.00000 72 D26 0.01173 -0.01903 0.000001000.00000 73 D27 -0.16732 0.10010 0.000001000.00000 74 D28 0.01485 -0.01725 0.000001000.00000 75 D29 -0.16420 0.10189 0.000001000.00000 76 D30 0.05738 -0.04986 0.000001000.00000 77 D31 0.05448 -0.04600 0.000001000.00000 78 D32 -0.00057 -0.00147 0.000001000.00000 79 D33 -0.00011 -0.01096 0.000001000.00000 80 D34 0.01087 -0.00084 0.000001000.00000 81 D35 -0.01070 -0.00152 0.000001000.00000 82 D36 -0.01024 -0.01101 0.000001000.00000 83 D37 0.00074 -0.00089 0.000001000.00000 84 D38 -0.00047 0.01328 0.000001000.00000 85 D39 -0.00001 0.00379 0.000001000.00000 86 D40 0.01097 0.01391 0.000001000.00000 87 D41 -0.05742 0.05574 0.000001000.00000 88 D42 -0.05431 0.05753 0.000001000.00000 RFO step: Lambda0=1.182751043D-05 Lambda=-4.45063717D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01079519 RMS(Int)= 0.00016322 Iteration 2 RMS(Cart)= 0.00012748 RMS(Int)= 0.00010597 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60827 0.00140 0.00000 0.00377 0.00378 2.61205 R2 2.02883 0.00010 0.00000 0.00045 0.00045 2.02928 R3 2.02935 0.00009 0.00000 0.00072 0.00072 2.03007 R4 2.61135 -0.00218 0.00000 -0.00516 -0.00515 2.60620 R5 2.03557 -0.00099 0.00000 -0.00116 -0.00116 2.03440 R6 4.06747 0.00159 0.00000 0.00298 0.00299 4.07046 R7 2.02908 0.00007 0.00000 -0.00011 -0.00011 2.02897 R8 2.02973 -0.00005 0.00000 -0.00040 -0.00040 2.02933 R9 2.60284 0.00071 0.00000 0.00749 0.00749 2.61033 R10 2.02990 0.00008 0.00000 0.00035 0.00035 2.03025 R11 2.02845 0.00009 0.00000 0.00052 0.00052 2.02897 R12 2.61825 -0.00140 0.00000 -0.00896 -0.00898 2.60927 R13 2.03671 -0.00101 0.00000 -0.00146 -0.00146 2.03526 R14 2.03081 -0.00021 0.00000 -0.00105 -0.00105 2.02975 R15 2.02949 0.00000 0.00000 -0.00046 -0.00046 2.02902 R16 4.04815 -0.00044 0.00000 0.00268 0.00267 4.05081 A1 2.09709 -0.00019 0.00000 -0.00851 -0.00865 2.08843 A2 2.08160 -0.00081 0.00000 -0.00950 -0.00963 2.07197 A3 2.00276 0.00021 0.00000 0.00338 0.00307 2.00583 A4 2.11427 0.00130 0.00000 0.00615 0.00609 2.12036 A5 2.05535 -0.00054 0.00000 -0.00056 -0.00055 2.05481 A6 2.05940 -0.00092 0.00000 -0.00293 -0.00293 2.05648 A7 1.79405 0.00012 0.00000 0.00045 0.00042 1.79448 A8 2.08758 0.00017 0.00000 0.00518 0.00516 2.09274 A9 2.07257 0.00027 0.00000 0.00679 0.00671 2.07929 A10 1.76180 0.00036 0.00000 -0.00274 -0.00273 1.75908 A11 1.60193 -0.00109 0.00000 -0.01752 -0.01748 1.58445 A12 2.00747 -0.00017 0.00000 -0.00251 -0.00263 2.00484 A13 1.79305 -0.00012 0.00000 0.00260 0.00262 1.79567 A14 1.58631 0.00033 0.00000 0.01006 0.01008 1.59639 A15 1.74503 0.00099 0.00000 0.02437 0.02448 1.76952 A16 2.07732 -0.00005 0.00000 -0.00944 -0.00958 2.06774 A17 2.10524 -0.00084 0.00000 -0.01480 -0.01503 2.09022 A18 2.00026 0.00038 0.00000 0.00754 0.00713 2.00739 A19 2.12105 0.00066 0.00000 0.00053 0.00048 2.12154 A20 2.05120 -0.00066 0.00000 -0.00075 -0.00079 2.05041 A21 2.04443 0.00007 0.00000 0.00525 0.00523 2.04966 A22 2.06974 0.00038 0.00000 0.00980 0.00963 2.07937 A23 2.08023 0.00019 0.00000 0.01442 0.01426 2.09449 A24 2.00570 -0.00026 0.00000 -0.00400 -0.00455 2.00115 A25 1.79447 0.00013 0.00000 0.00262 0.00261 1.79709 A26 1.74197 0.00104 0.00000 0.01691 0.01697 1.75894 A27 1.59195 0.00052 0.00000 0.01233 0.01236 1.60431 A28 1.79904 0.00056 0.00000 0.00132 0.00130 1.80035 A29 1.60755 -0.00075 0.00000 -0.01992 -0.01988 1.58766 A30 1.77476 -0.00046 0.00000 -0.02151 -0.02142 1.75334 D1 3.07839 0.00041 0.00000 0.00816 0.00809 3.08648 D2 0.29134 0.00113 0.00000 0.00042 0.00035 0.29169 D3 -0.55689 -0.00133 0.00000 -0.02405 -0.02399 -0.58088 D4 2.93925 -0.00060 0.00000 -0.03180 -0.03173 2.90751 D5 -1.15093 0.00137 0.00000 0.00560 0.00562 -1.14530 D6 -3.08244 0.00075 0.00000 0.00632 0.00634 -3.07610 D7 0.58154 0.00024 0.00000 -0.01270 -0.01273 0.56881 D8 1.63533 0.00072 0.00000 0.01383 0.01384 1.64917 D9 -0.29619 0.00010 0.00000 0.01455 0.01456 -0.28163 D10 -2.91539 -0.00041 0.00000 -0.00447 -0.00452 -2.91990 D11 -0.01122 -0.00030 0.00000 0.00464 0.00466 -0.00656 D12 2.08426 -0.00028 0.00000 -0.00203 -0.00210 2.08216 D13 -2.18854 0.00027 0.00000 0.01013 0.01017 -2.17837 D14 2.15390 0.00008 0.00000 0.00938 0.00938 2.16328 D15 -2.03381 0.00010 0.00000 0.00271 0.00261 -2.03119 D16 -0.02342 0.00065 0.00000 0.01487 0.01488 -0.00854 D17 -2.10623 -0.00030 0.00000 0.00242 0.00245 -2.10379 D18 -0.01075 -0.00028 0.00000 -0.00425 -0.00432 -0.01507 D19 1.99963 0.00027 0.00000 0.00791 0.00795 2.00759 D20 1.15234 -0.00052 0.00000 -0.00493 -0.00495 1.14740 D21 -1.59453 -0.00071 0.00000 -0.02037 -0.02035 -1.61488 D22 -0.56251 -0.00082 0.00000 -0.01548 -0.01543 -0.57794 D23 2.97380 -0.00101 0.00000 -0.03092 -0.03083 2.94297 D24 3.07036 0.00024 0.00000 0.02060 0.02047 3.09083 D25 0.32349 0.00006 0.00000 0.00516 0.00507 0.32855 D26 0.60139 0.00023 0.00000 -0.02025 -0.02034 0.58105 D27 -3.08736 0.00076 0.00000 0.01827 0.01836 -3.06900 D28 -2.93346 0.00026 0.00000 -0.00616 -0.00624 -2.93971 D29 -0.33903 0.00078 0.00000 0.03237 0.03246 -0.30657 D30 1.16686 -0.00089 0.00000 -0.01082 -0.01084 1.15601 D31 -1.62019 -0.00016 0.00000 -0.01857 -0.01858 -1.63878 D32 -0.02302 0.00050 0.00000 0.01234 0.01236 -0.01066 D33 -2.11754 0.00022 0.00000 0.00766 0.00779 -2.10975 D34 2.14133 0.00074 0.00000 0.01977 0.01968 2.16101 D35 -2.19077 0.00025 0.00000 0.01401 0.01405 -2.17673 D36 1.99789 -0.00002 0.00000 0.00933 0.00947 2.00737 D37 -0.02643 0.00050 0.00000 0.02144 0.02137 -0.00506 D38 2.07866 -0.00018 0.00000 0.00630 0.00626 2.08491 D39 -0.01587 -0.00045 0.00000 0.00162 0.00169 -0.01418 D40 -2.04018 0.00007 0.00000 0.01373 0.01358 -2.02660 D41 -1.13977 0.00067 0.00000 -0.00066 -0.00065 -1.14042 D42 1.60856 0.00069 0.00000 0.01344 0.01345 1.62202 Item Value Threshold Converged? Maximum Force 0.002180 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.034836 0.001800 NO RMS Displacement 0.010792 0.001200 NO Predicted change in Energy=-2.195576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879509 2.244387 -1.394911 2 6 0 -0.562499 0.952445 -1.770366 3 6 0 -0.664242 -0.100404 -0.885388 4 6 0 0.838894 0.364901 0.585586 5 6 0 1.375444 1.547303 0.114307 6 6 0 0.628647 2.707243 0.056380 7 1 0 -0.741228 3.049413 -2.092018 8 1 0 0.062373 0.821719 -2.637215 9 1 0 2.239470 1.480909 -0.525228 10 1 0 -0.120661 2.884802 0.805177 11 1 0 1.049148 3.595542 -0.376014 12 1 0 -1.666024 2.395539 -0.678955 13 1 0 -0.354333 -1.083663 -1.185317 14 1 0 -1.429289 -0.078163 -0.132121 15 1 0 0.100965 0.412050 1.365000 16 1 0 1.430851 -0.530789 0.574400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382236 0.000000 3 C 2.409148 1.379141 0.000000 4 C 3.226104 2.803502 2.153994 0.000000 5 C 2.801513 2.767937 2.806180 1.381327 0.000000 6 C 2.143599 2.799133 3.231311 2.410566 1.380768 7 H 1.073847 2.129009 3.373904 4.107671 3.406539 8 H 2.110556 1.076560 2.108833 3.346359 3.133928 9 H 3.326751 3.111378 3.325930 2.107367 1.077012 10 H 2.413787 3.250023 3.473463 2.705341 2.122389 11 H 2.565831 3.395230 4.105507 3.377266 2.131236 12 H 1.074265 2.119308 2.697390 3.463693 3.255656 13 H 3.375745 2.128698 1.073686 2.580354 3.406338 14 H 2.700210 2.120690 1.073873 2.419930 3.251060 15 H 3.454836 3.250036 2.431542 1.074360 2.115970 16 H 4.113094 3.416336 2.589522 1.073684 2.129136 6 7 8 9 10 6 C 0.000000 7 H 2.570847 0.000000 8 H 3.336364 2.430151 0.000000 9 H 2.106397 3.714780 3.103993 0.000000 10 H 1.074099 2.967481 4.017447 3.051411 0.000000 11 H 1.073713 2.539366 3.712257 2.431214 1.807987 12 H 2.429690 1.810952 3.049434 4.014107 2.197766 13 H 4.108410 4.249013 2.431488 3.706826 4.445829 14 H 3.468302 3.754511 3.051285 4.005625 3.371972 15 H 2.694224 4.428989 4.023312 3.047725 2.544999 16 H 3.375903 4.964429 3.743859 2.431044 3.758551 11 12 13 14 15 11 H 0.000000 12 H 2.983947 0.000000 13 H 4.951736 3.752570 0.000000 14 H 4.438270 2.544459 1.809913 0.000000 15 H 3.750307 3.351750 2.991416 2.196214 0.000000 16 H 4.251539 4.441275 2.566935 2.980678 1.811792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070301 1.203814 0.185423 2 6 0 -1.382375 0.000731 -0.419372 3 6 0 -1.078317 -1.205305 0.176494 4 6 0 1.075665 -1.205039 0.183771 5 6 0 1.385561 -0.001276 -0.418710 6 6 0 1.073273 1.205511 0.175143 7 1 0 -1.274344 2.125004 -0.327337 8 1 0 -1.562947 0.005531 -1.480669 9 1 0 1.541027 -0.004409 -1.484438 10 1 0 1.096464 1.282867 1.246202 11 1 0 1.264963 2.125256 -0.344649 12 1 0 -1.101208 1.265915 1.257446 13 1 0 -1.277412 -2.123982 -0.342346 14 1 0 -1.096590 -1.278521 1.247712 15 1 0 1.099545 -1.262110 1.256348 16 1 0 1.289462 -2.126166 -0.324768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370749 3.7537162 2.3829073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8385048567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.602684298 A.U. after 14 cycles Convg = 0.4943D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002136013 -0.000248749 -0.000216062 2 6 -0.003598879 -0.000283049 -0.000863743 3 6 0.001733441 -0.000406597 0.000288978 4 6 0.001514233 0.002513111 0.000324699 5 6 0.000233817 -0.001748266 0.000726928 6 6 -0.002843287 0.000868245 -0.002279248 7 1 -0.000326343 0.000068600 0.000036127 8 1 0.000308568 0.000089101 0.000710104 9 1 0.000188773 0.000233816 0.001091844 10 1 0.000855495 -0.000045553 0.000898359 11 1 0.000712558 -0.000131060 0.000356761 12 1 0.000187832 0.000343914 0.000021195 13 1 -0.000209471 -0.000056550 -0.000199252 14 1 -0.000411802 0.000010078 -0.000355804 15 1 0.000096759 -0.000814595 0.000034236 16 1 -0.000577706 -0.000392447 -0.000575122 ------------------------------------------------------------------- Cartesian Forces: Max 0.003598879 RMS 0.001063747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001217742 RMS 0.000393640 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 21 22 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20717 0.00072 0.00914 0.01456 0.01998 Eigenvalues --- 0.02305 0.02495 0.02985 0.04075 0.04214 Eigenvalues --- 0.04466 0.05001 0.05507 0.05905 0.06032 Eigenvalues --- 0.06250 0.06554 0.06796 0.07092 0.07561 Eigenvalues --- 0.08188 0.09300 0.10550 0.12288 0.14703 Eigenvalues --- 0.17305 0.19252 0.28171 0.30021 0.36083 Eigenvalues --- 0.38053 0.38215 0.38237 0.38526 0.38757 Eigenvalues --- 0.38760 0.38934 0.38941 0.40009 0.41387 Eigenvalues --- 0.45427 0.490141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R4 1 0.56701 -0.56438 0.22815 -0.22549 0.22451 R1 D1 D9 D25 D6 1 -0.22408 -0.10817 -0.10482 0.10246 -0.10016 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 -0.22408 -0.00112 -0.20717 2 R2 0.00419 0.00174 0.00028 0.00072 3 R3 0.00348 0.00224 0.00020 0.00914 4 R4 -0.06463 0.22451 0.00036 0.01456 5 R5 0.00000 -0.00395 -0.00020 0.01998 6 R6 0.57959 -0.56438 -0.00020 0.02305 7 R7 -0.00416 -0.00155 -0.00053 0.02495 8 R8 -0.00346 -0.00334 0.00037 0.02985 9 R9 -0.06464 0.22815 0.00003 0.04075 10 R10 -0.00346 -0.00302 0.00031 0.04214 11 R11 -0.00416 -0.00176 -0.00048 0.04466 12 R12 0.06495 -0.22549 0.00084 0.05001 13 R13 0.00000 -0.00188 0.00005 0.05507 14 R14 0.00348 0.00360 0.00018 0.05905 15 R15 0.00419 0.00234 -0.00008 0.06032 16 R16 -0.57840 0.56701 0.00062 0.06250 17 A1 -0.04514 0.03750 -0.00096 0.06554 18 A2 -0.02054 0.04022 -0.00079 0.06796 19 A3 -0.01848 -0.00715 0.00045 0.07092 20 A4 0.00057 0.00195 0.00017 0.07561 21 A5 -0.01058 0.00754 -0.00026 0.08188 22 A6 0.01014 -0.01136 0.00016 0.09300 23 A7 -0.10839 0.08835 0.00044 0.10550 24 A8 0.04411 -0.03938 -0.00007 0.12288 25 A9 0.01876 -0.03454 0.00070 0.14703 26 A10 -0.04523 0.01367 0.00033 0.17305 27 A11 -0.00873 0.03646 0.00078 0.19252 28 A12 0.01711 0.00678 0.00180 0.28171 29 A13 -0.10875 0.09721 0.00079 0.30021 30 A14 -0.00924 0.02368 0.00008 0.36083 31 A15 -0.04571 0.00372 -0.00005 0.38053 32 A16 0.01974 -0.03294 0.00000 0.38215 33 A17 0.04626 -0.03459 0.00002 0.38237 34 A18 0.01853 0.00349 -0.00010 0.38526 35 A19 -0.00045 0.00853 -0.00002 0.38757 36 A20 0.01028 -0.00230 -0.00003 0.38760 37 A21 -0.00968 -0.00685 -0.00004 0.38934 38 A22 -0.01924 0.02671 0.00002 0.38941 39 A23 -0.04431 0.02530 -0.00123 0.40009 40 A24 -0.01715 -0.00401 -0.00022 0.41387 41 A25 0.10772 -0.08313 0.00109 0.45427 42 A26 0.04599 -0.01580 -0.00052 0.49014 43 A27 0.00986 -0.04049 0.000001000.00000 44 A28 0.10767 -0.09669 0.000001000.00000 45 A29 0.00927 -0.01354 0.000001000.00000 46 A30 0.04537 0.01452 0.000001000.00000 47 D1 0.16717 -0.10817 0.000001000.00000 48 D2 0.16482 -0.09992 0.000001000.00000 49 D3 -0.01292 0.03624 0.000001000.00000 50 D4 -0.01527 0.04449 0.000001000.00000 51 D5 0.05457 -0.03942 0.000001000.00000 52 D6 0.16635 -0.10016 0.000001000.00000 53 D7 -0.01457 0.04577 0.000001000.00000 54 D8 0.05296 -0.04407 0.000001000.00000 55 D9 0.16474 -0.10482 0.000001000.00000 56 D10 -0.01617 0.04112 0.000001000.00000 57 D11 0.00041 0.00151 0.000001000.00000 58 D12 0.00097 -0.01057 0.000001000.00000 59 D13 0.01206 -0.00091 0.000001000.00000 60 D14 -0.01144 -0.00198 0.000001000.00000 61 D15 -0.01088 -0.01407 0.000001000.00000 62 D16 0.00021 -0.00441 0.000001000.00000 63 D17 -0.00062 0.01434 0.000001000.00000 64 D18 -0.00007 0.00226 0.000001000.00000 65 D19 0.01103 0.01191 0.000001000.00000 66 D20 -0.05401 0.04227 0.000001000.00000 67 D21 -0.05247 0.04569 0.000001000.00000 68 D22 0.01422 -0.03210 0.000001000.00000 69 D23 0.01576 -0.02869 0.000001000.00000 70 D24 -0.16565 0.09905 0.000001000.00000 71 D25 -0.16411 0.10246 0.000001000.00000 72 D26 0.01330 -0.00880 0.000001000.00000 73 D27 -0.16773 0.09489 0.000001000.00000 74 D28 0.01589 -0.01128 0.000001000.00000 75 D29 -0.16514 0.09241 0.000001000.00000 76 D30 0.05608 -0.04808 0.000001000.00000 77 D31 0.05373 -0.03982 0.000001000.00000 78 D32 -0.00042 -0.00408 0.000001000.00000 79 D33 0.00018 -0.01295 0.000001000.00000 80 D34 0.01093 -0.00751 0.000001000.00000 81 D35 -0.01122 -0.00669 0.000001000.00000 82 D36 -0.01062 -0.01556 0.000001000.00000 83 D37 0.00014 -0.01012 0.000001000.00000 84 D38 -0.00045 0.01192 0.000001000.00000 85 D39 0.00015 0.00304 0.000001000.00000 86 D40 0.01091 0.00848 0.000001000.00000 87 D41 -0.05608 0.05668 0.000001000.00000 88 D42 -0.05348 0.05420 0.000001000.00000 RFO step: Lambda0=6.040725813D-06 Lambda=-2.01765416D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03841022 RMS(Int)= 0.00058599 Iteration 2 RMS(Cart)= 0.00077712 RMS(Int)= 0.00018008 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61205 -0.00010 0.00000 -0.00213 -0.00217 2.60988 R2 2.02928 -0.00001 0.00000 0.00026 0.00026 2.02954 R3 2.03007 -0.00008 0.00000 -0.00090 -0.00090 2.02916 R4 2.60620 0.00004 0.00000 0.00242 0.00243 2.60863 R5 2.03440 -0.00040 0.00000 0.00042 0.00042 2.03482 R6 4.07046 0.00073 0.00000 -0.00744 -0.00742 4.06304 R7 2.02897 0.00005 0.00000 0.00012 0.00012 2.02909 R8 2.02933 0.00004 0.00000 0.00063 0.00063 2.02995 R9 2.61033 -0.00122 0.00000 -0.00213 -0.00213 2.60820 R10 2.03025 -0.00008 0.00000 -0.00081 -0.00081 2.02943 R11 2.02897 0.00001 0.00000 0.00018 0.00018 2.02914 R12 2.60927 0.00102 0.00000 0.00173 0.00176 2.61103 R13 2.03526 -0.00051 0.00000 -0.00134 -0.00134 2.03391 R14 2.02975 0.00002 0.00000 0.00044 0.00044 2.03019 R15 2.02902 0.00003 0.00000 -0.00021 -0.00021 2.02882 R16 4.05081 -0.00011 0.00000 0.00619 0.00617 4.05698 A1 2.08843 0.00002 0.00000 -0.00478 -0.00470 2.08373 A2 2.07197 0.00009 0.00000 0.01233 0.01238 2.08435 A3 2.00583 -0.00014 0.00000 -0.00462 -0.00466 2.00118 A4 2.12036 0.00064 0.00000 0.00479 0.00448 2.12484 A5 2.05481 -0.00036 0.00000 0.00048 0.00057 2.05537 A6 2.05648 -0.00048 0.00000 -0.00211 -0.00199 2.05449 A7 1.79448 0.00004 0.00000 0.00014 -0.00038 1.79409 A8 2.09274 -0.00007 0.00000 -0.00097 -0.00092 2.09182 A9 2.07929 -0.00020 0.00000 -0.00734 -0.00731 2.07197 A10 1.75908 0.00038 0.00000 0.00273 0.00306 1.76213 A11 1.58445 0.00007 0.00000 0.01088 0.01095 1.59540 A12 2.00484 0.00003 0.00000 0.00183 0.00174 2.00659 A13 1.79567 0.00018 0.00000 0.00882 0.00825 1.80392 A14 1.59639 -0.00045 0.00000 -0.01572 -0.01561 1.58078 A15 1.76952 -0.00034 0.00000 -0.00595 -0.00569 1.76383 A16 2.06774 0.00048 0.00000 0.00947 0.00949 2.07724 A17 2.09022 0.00008 0.00000 0.00331 0.00342 2.09364 A18 2.00739 -0.00026 0.00000 -0.00692 -0.00708 2.00031 A19 2.12154 0.00044 0.00000 -0.00164 -0.00204 2.11950 A20 2.05041 -0.00020 0.00000 0.00574 0.00582 2.05624 A21 2.04966 -0.00024 0.00000 0.00237 0.00245 2.05212 A22 2.07937 -0.00031 0.00000 -0.01255 -0.01253 2.06685 A23 2.09449 -0.00044 0.00000 0.00365 0.00373 2.09822 A24 2.00115 0.00019 0.00000 0.00417 0.00411 2.00525 A25 1.79709 0.00031 0.00000 0.00587 0.00515 1.80223 A26 1.75894 0.00024 0.00000 0.00743 0.00777 1.76671 A27 1.60431 -0.00053 0.00000 -0.01967 -0.01944 1.58487 A28 1.80035 0.00007 0.00000 -0.00206 -0.00267 1.79767 A29 1.58766 0.00052 0.00000 0.01461 0.01477 1.60243 A30 1.75334 0.00062 0.00000 -0.00254 -0.00222 1.75112 D1 3.08648 -0.00031 0.00000 -0.02848 -0.02870 3.05779 D2 0.29169 0.00045 0.00000 -0.03831 -0.03838 0.25331 D3 -0.58088 -0.00042 0.00000 -0.02373 -0.02370 -0.60459 D4 2.90751 0.00034 0.00000 -0.03357 -0.03339 2.87412 D5 -1.14530 0.00075 0.00000 -0.01804 -0.01774 -1.16305 D6 -3.07610 0.00028 0.00000 -0.02108 -0.02085 -3.09695 D7 0.56881 0.00080 0.00000 -0.00733 -0.00728 0.56152 D8 1.64917 0.00002 0.00000 -0.00770 -0.00758 1.64159 D9 -0.28163 -0.00045 0.00000 -0.01075 -0.01068 -0.29231 D10 -2.91990 0.00006 0.00000 0.00301 0.00288 -2.91702 D11 -0.00656 -0.00021 0.00000 0.05414 0.05419 0.04763 D12 2.08216 0.00019 0.00000 0.06101 0.06097 2.14312 D13 -2.17837 -0.00023 0.00000 0.04943 0.04949 -2.12888 D14 2.16328 -0.00012 0.00000 0.05425 0.05427 2.21755 D15 -2.03119 0.00028 0.00000 0.06111 0.06105 -1.97015 D16 -0.00854 -0.00014 0.00000 0.04953 0.04957 0.04103 D17 -2.10379 -0.00003 0.00000 0.05878 0.05884 -2.04495 D18 -0.01507 0.00037 0.00000 0.06565 0.06562 0.05055 D19 2.00759 -0.00005 0.00000 0.05407 0.05414 2.06172 D20 1.14740 -0.00046 0.00000 -0.03050 -0.03068 1.11672 D21 -1.61488 -0.00040 0.00000 -0.05017 -0.05024 -1.66512 D22 -0.57794 -0.00019 0.00000 -0.02008 -0.02008 -0.59802 D23 2.94297 -0.00013 0.00000 -0.03976 -0.03964 2.90333 D24 3.09083 -0.00073 0.00000 -0.03014 -0.03031 3.06052 D25 0.32855 -0.00067 0.00000 -0.04982 -0.04986 0.27869 D26 0.58105 0.00087 0.00000 -0.01227 -0.01227 0.56878 D27 -3.06900 -0.00030 0.00000 -0.02146 -0.02124 -3.09024 D28 -2.93971 0.00082 0.00000 0.00810 0.00795 -2.93176 D29 -0.30657 -0.00035 0.00000 -0.00109 -0.00103 -0.30760 D30 1.15601 -0.00084 0.00000 -0.03957 -0.03972 1.11629 D31 -1.63878 -0.00008 0.00000 -0.04940 -0.04941 -1.68819 D32 -0.01066 0.00014 0.00000 0.06350 0.06351 0.05285 D33 -2.10975 0.00031 0.00000 0.07276 0.07279 -2.03696 D34 2.16101 -0.00006 0.00000 0.06567 0.06567 2.22668 D35 -2.17673 -0.00010 0.00000 0.06346 0.06344 -2.11328 D36 2.00737 0.00007 0.00000 0.07272 0.07273 2.08009 D37 -0.00506 -0.00030 0.00000 0.06562 0.06561 0.06055 D38 2.08491 0.00014 0.00000 0.07172 0.07171 2.15662 D39 -0.01418 0.00031 0.00000 0.08098 0.08099 0.06681 D40 -2.02660 -0.00006 0.00000 0.07388 0.07387 -1.95274 D41 -1.14042 0.00031 0.00000 -0.02438 -0.02416 -1.16457 D42 1.62202 0.00026 0.00000 -0.00401 -0.00394 1.61807 Item Value Threshold Converged? Maximum Force 0.001218 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.103075 0.001800 NO RMS Displacement 0.038371 0.001200 NO Predicted change in Energy=-1.081527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863579 2.246228 -1.421487 2 6 0 -0.567446 0.942548 -1.768088 3 6 0 -0.677651 -0.092852 -0.861785 4 6 0 0.862399 0.360370 0.568473 5 6 0 1.376982 1.557802 0.114261 6 6 0 0.606822 2.704251 0.074222 7 1 0 -0.690921 3.032730 -2.132156 8 1 0 0.043240 0.781756 -2.640249 9 1 0 2.252021 1.523264 -0.511468 10 1 0 -0.149464 2.838686 0.825319 11 1 0 1.012354 3.613912 -0.326635 12 1 0 -1.656114 2.439404 -0.723212 13 1 0 -0.400302 -1.088799 -1.151791 14 1 0 -1.435924 -0.036081 -0.103025 15 1 0 0.137857 0.371949 1.361083 16 1 0 1.457734 -0.531935 0.519855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381089 0.000000 3 C 2.412287 1.380428 0.000000 4 C 3.239660 2.800518 2.150070 0.000000 5 C 2.802243 2.775351 2.810488 1.380199 0.000000 6 C 2.146861 2.806530 3.217106 2.409021 1.381700 7 H 1.073986 2.125241 3.373911 4.104596 3.390874 8 H 2.110066 1.076781 2.108923 3.338335 3.157284 9 H 3.325324 3.140975 3.364154 2.109418 1.076301 10 H 2.430865 3.239723 3.423334 2.689216 2.115727 11 H 2.566786 3.421950 4.108845 3.377757 2.134228 12 H 1.073786 2.125450 2.718255 3.511942 3.267759 13 H 3.377835 2.129350 1.073749 2.579499 3.430179 14 H 2.697193 2.117640 1.074205 2.427008 3.240388 15 H 3.501213 3.258028 2.412931 1.073930 2.120435 16 H 4.107979 3.392659 2.581006 1.073777 2.130265 6 7 8 9 10 6 C 0.000000 7 H 2.580725 0.000000 8 H 3.373718 2.421577 0.000000 9 H 2.108185 3.683209 3.155988 0.000000 10 H 1.074331 3.012887 4.034632 3.047042 0.000000 11 H 1.073604 2.549280 3.783266 2.437570 1.810468 12 H 2.413902 1.807970 3.051333 4.019660 2.197127 13 H 4.111526 4.246478 2.431299 3.777262 4.404205 14 H 3.422521 3.753665 3.048653 4.024838 3.283456 15 H 2.704732 4.468708 4.023376 3.049863 2.540549 16 H 3.375728 4.935252 3.703084 2.432769 3.746662 11 12 13 14 15 11 H 0.000000 12 H 2.942357 0.000000 13 H 4.979155 3.769477 0.000000 14 H 4.400740 2.561472 1.811253 0.000000 15 H 3.758120 3.440492 2.956000 2.187896 0.000000 16 H 4.254757 4.479968 2.560624 3.001184 1.807414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096741 -1.191752 0.155882 2 6 0 1.386228 0.032035 -0.415039 3 6 0 1.050152 1.219620 0.203246 4 6 0 -1.099166 1.190136 0.154627 5 6 0 -1.388394 -0.031470 -0.418936 6 6 0 -1.049447 -1.217889 0.202850 7 1 0 1.304836 -2.091526 -0.392342 8 1 0 1.586516 0.057302 -1.472727 9 1 0 -1.567344 -0.058352 -1.479916 10 1 0 -1.059507 -1.253554 1.276542 11 1 0 -1.241245 -2.156230 -0.282286 12 1 0 1.136525 -1.298372 1.223621 13 1 0 1.252696 2.153320 -0.286773 14 1 0 1.051740 1.261147 1.276647 15 1 0 -1.135382 1.285312 1.223718 16 1 0 -1.305524 2.096867 -0.382263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5380486 3.7463418 2.3785890 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7503465106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.602627160 A.U. after 14 cycles Convg = 0.5965D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002093514 0.001406234 0.000729935 2 6 -0.003552009 -0.001721945 -0.001174316 3 6 0.000791463 0.000957775 -0.001089655 4 6 -0.000777749 -0.000992545 -0.000138229 5 6 0.000615503 0.001274457 0.001199587 6 6 -0.000413819 -0.001039404 -0.001022149 7 1 -0.000571563 0.000069880 -0.000124432 8 1 0.000909333 0.000392181 0.001212032 9 1 -0.000285390 -0.000305356 -0.000201374 10 1 -0.000063057 0.000646814 -0.000158922 11 1 0.000564738 -0.000180651 0.000175599 12 1 -0.000139233 -0.000672564 0.000146439 13 1 0.000116350 -0.000008494 0.000171457 14 1 0.000062607 -0.000409221 -0.000005077 15 1 0.000145146 0.000284385 0.000234291 16 1 0.000504165 0.000298453 0.000044814 ------------------------------------------------------------------- Cartesian Forces: Max 0.003552009 RMS 0.000901208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000782821 RMS 0.000309240 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20690 0.00253 0.00865 0.01512 0.01961 Eigenvalues --- 0.02332 0.02383 0.03044 0.04064 0.04232 Eigenvalues --- 0.04461 0.04987 0.05500 0.05884 0.06042 Eigenvalues --- 0.06235 0.06532 0.06780 0.07099 0.07561 Eigenvalues --- 0.08144 0.09332 0.10591 0.12354 0.14702 Eigenvalues --- 0.17329 0.19191 0.27799 0.30012 0.36081 Eigenvalues --- 0.38053 0.38215 0.38237 0.38526 0.38757 Eigenvalues --- 0.38759 0.38934 0.38941 0.39901 0.41372 Eigenvalues --- 0.45536 0.489711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R4 1 0.56776 -0.56260 -0.22850 0.22518 -0.22462 R1 D9 D25 D1 D6 1 0.22347 0.10898 -0.10480 0.10471 0.10126 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06513 0.22347 0.00059 -0.20690 2 R2 0.00418 -0.00167 -0.00056 0.00253 3 R3 0.00347 -0.00232 -0.00005 0.00865 4 R4 -0.06451 -0.22462 0.00086 0.01512 5 R5 0.00000 0.00396 -0.00001 0.01961 6 R6 0.57919 0.56776 -0.00025 0.02332 7 R7 -0.00417 0.00160 -0.00066 0.02383 8 R8 -0.00347 0.00322 -0.00070 0.03044 9 R9 -0.06484 -0.22850 -0.00002 0.04064 10 R10 -0.00347 0.00298 0.00059 0.04232 11 R11 -0.00417 0.00166 -0.00002 0.04461 12 R12 0.06423 0.22518 -0.00009 0.04987 13 R13 0.00000 0.00168 -0.00030 0.05500 14 R14 0.00347 -0.00355 -0.00005 0.05884 15 R15 0.00418 -0.00246 0.00024 0.06042 16 R16 -0.57903 -0.56260 -0.00033 0.06235 17 A1 -0.04492 -0.03920 0.00019 0.06532 18 A2 -0.02021 -0.03717 0.00034 0.06780 19 A3 -0.01771 0.00747 -0.00037 0.07099 20 A4 -0.00281 -0.00187 0.00002 0.07561 21 A5 -0.00888 -0.00688 0.00010 0.08144 22 A6 0.01170 0.01141 -0.00032 0.09332 23 A7 -0.10846 -0.08914 -0.00027 0.10591 24 A8 0.04597 0.03860 0.00017 0.12354 25 A9 0.01870 0.03712 0.00069 0.14702 26 A10 -0.04605 -0.01229 0.00032 0.17329 27 A11 -0.00882 -0.03927 0.00056 0.19191 28 A12 0.01796 -0.00557 0.00140 0.27799 29 A13 -0.10789 -0.09561 0.00012 0.30012 30 A14 -0.00947 -0.02579 -0.00029 0.36081 31 A15 -0.04494 -0.00479 0.00003 0.38053 32 A16 0.01992 0.03203 0.00004 0.38215 33 A17 0.04471 0.03559 0.00006 0.38237 34 A18 0.01745 -0.00430 0.00002 0.38526 35 A19 0.00277 -0.00671 0.00003 0.38757 36 A20 0.00882 0.00225 -0.00004 0.38759 37 A21 -0.01157 0.00630 0.00007 0.38934 38 A22 -0.01941 -0.02902 0.00000 0.38941 39 A23 -0.04524 -0.02388 -0.00081 0.39901 40 A24 -0.01799 0.00438 0.00001 0.41372 41 A25 0.10807 0.08217 -0.00109 0.45536 42 A26 0.04591 0.01747 -0.00034 0.48971 43 A27 0.00879 0.03810 0.000001000.00000 44 A28 0.10811 0.09685 0.000001000.00000 45 A29 0.00940 0.01342 0.000001000.00000 46 A30 0.04557 -0.01518 0.000001000.00000 47 D1 0.16663 0.10471 0.000001000.00000 48 D2 0.16440 0.09361 0.000001000.00000 49 D3 -0.01378 -0.03887 0.000001000.00000 50 D4 -0.01601 -0.04996 0.000001000.00000 51 D5 0.05415 0.04137 0.000001000.00000 52 D6 0.16609 0.10126 0.000001000.00000 53 D7 -0.01434 -0.04595 0.000001000.00000 54 D8 0.05260 0.04910 0.000001000.00000 55 D9 0.16453 0.10898 0.000001000.00000 56 D10 -0.01589 -0.03823 0.000001000.00000 57 D11 -0.00224 -0.00619 0.000001000.00000 58 D12 -0.00028 0.00561 0.000001000.00000 59 D13 0.01087 -0.00498 0.000001000.00000 60 D14 -0.01282 -0.00358 0.000001000.00000 61 D15 -0.01086 0.00822 0.000001000.00000 62 D16 0.00029 -0.00237 0.000001000.00000 63 D17 -0.00197 -0.01970 0.000001000.00000 64 D18 -0.00001 -0.00790 0.000001000.00000 65 D19 0.01114 -0.01849 0.000001000.00000 66 D20 -0.05547 -0.04073 0.000001000.00000 67 D21 -0.05322 -0.04786 0.000001000.00000 68 D22 0.01358 0.03652 0.000001000.00000 69 D23 0.01583 0.02939 0.000001000.00000 70 D24 -0.16697 -0.09767 0.000001000.00000 71 D25 -0.16472 -0.10480 0.000001000.00000 72 D26 0.01381 0.00453 0.000001000.00000 73 D27 -0.16671 -0.09724 0.000001000.00000 74 D28 0.01558 0.01086 0.000001000.00000 75 D29 -0.16494 -0.09091 0.000001000.00000 76 D30 0.05566 0.04435 0.000001000.00000 77 D31 0.05343 0.03325 0.000001000.00000 78 D32 0.00220 0.00992 0.000001000.00000 79 D33 0.00153 0.01999 0.000001000.00000 80 D34 0.01230 0.01445 0.000001000.00000 81 D35 -0.01067 0.01299 0.000001000.00000 82 D36 -0.01134 0.02306 0.000001000.00000 83 D37 -0.00057 0.01753 0.000001000.00000 84 D38 0.00047 -0.00521 0.000001000.00000 85 D39 -0.00020 0.00487 0.000001000.00000 86 D40 0.01057 -0.00067 0.000001000.00000 87 D41 -0.05442 -0.05874 0.000001000.00000 88 D42 -0.05265 -0.05242 0.000001000.00000 RFO step: Lambda0=1.693360126D-06 Lambda=-2.34481789D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02678639 RMS(Int)= 0.00029219 Iteration 2 RMS(Cart)= 0.00038124 RMS(Int)= 0.00008412 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60988 0.00056 0.00000 0.00131 0.00129 2.61117 R2 2.02954 0.00004 0.00000 -0.00013 -0.00013 2.02941 R3 2.02916 0.00008 0.00000 0.00077 0.00077 2.02993 R4 2.60863 -0.00078 0.00000 0.00059 0.00061 2.60924 R5 2.03482 -0.00052 0.00000 -0.00036 -0.00036 2.03446 R6 4.06304 0.00050 0.00000 -0.00824 -0.00823 4.05482 R7 2.02909 -0.00001 0.00000 0.00016 0.00016 2.02926 R8 2.02995 -0.00007 0.00000 -0.00017 -0.00017 2.02978 R9 2.60820 0.00038 0.00000 0.00162 0.00161 2.60980 R10 2.02943 0.00008 0.00000 0.00051 0.00051 2.02995 R11 2.02914 0.00003 0.00000 0.00001 0.00001 2.02916 R12 2.61103 -0.00049 0.00000 -0.00008 -0.00007 2.61096 R13 2.03391 -0.00011 0.00000 0.00068 0.00068 2.03460 R14 2.03019 0.00001 0.00000 -0.00018 -0.00018 2.03001 R15 2.02882 -0.00001 0.00000 0.00040 0.00040 2.02922 R16 4.05698 -0.00022 0.00000 -0.01202 -0.01203 4.04495 A1 2.08373 -0.00003 0.00000 0.00452 0.00458 2.08832 A2 2.08435 -0.00026 0.00000 -0.00924 -0.00925 2.07510 A3 2.00118 0.00010 0.00000 0.00151 0.00149 2.00267 A4 2.12484 0.00056 0.00000 -0.00425 -0.00442 2.12043 A5 2.05537 -0.00050 0.00000 -0.00043 -0.00042 2.05496 A6 2.05449 -0.00030 0.00000 0.00064 0.00068 2.05517 A7 1.79409 0.00016 0.00000 0.00396 0.00373 1.79783 A8 2.09182 0.00007 0.00000 -0.00174 -0.00172 2.09009 A9 2.07197 0.00010 0.00000 0.00261 0.00264 2.07461 A10 1.76213 -0.00008 0.00000 -0.00009 0.00006 1.76219 A11 1.59540 -0.00017 0.00000 -0.00137 -0.00136 1.59405 A12 2.00659 -0.00014 0.00000 -0.00218 -0.00219 2.00439 A13 1.80392 -0.00013 0.00000 -0.00270 -0.00298 1.80094 A14 1.58078 0.00017 0.00000 0.01085 0.01092 1.59170 A15 1.76383 0.00044 0.00000 -0.00082 -0.00070 1.76314 A16 2.07724 0.00003 0.00000 -0.00379 -0.00379 2.07345 A17 2.09364 -0.00042 0.00000 -0.00204 -0.00199 2.09165 A18 2.00031 0.00017 0.00000 0.00261 0.00258 2.00289 A19 2.11950 0.00041 0.00000 0.00154 0.00136 2.12086 A20 2.05624 -0.00046 0.00000 -0.00394 -0.00390 2.05233 A21 2.05212 -0.00003 0.00000 -0.00165 -0.00161 2.05051 A22 2.06685 0.00025 0.00000 0.00778 0.00781 2.07466 A23 2.09822 -0.00034 0.00000 -0.00670 -0.00667 2.09155 A24 2.00525 -0.00007 0.00000 -0.00288 -0.00290 2.00236 A25 1.80223 0.00002 0.00000 -0.00064 -0.00098 1.80125 A26 1.76671 0.00022 0.00000 -0.00450 -0.00435 1.76236 A27 1.58487 0.00015 0.00000 0.01143 0.01155 1.59642 A28 1.79767 0.00025 0.00000 0.00375 0.00346 1.80113 A29 1.60243 -0.00027 0.00000 -0.00447 -0.00442 1.59801 A30 1.75112 0.00034 0.00000 0.00449 0.00466 1.75578 D1 3.05779 -0.00009 0.00000 0.01830 0.01821 3.07600 D2 0.25331 0.00077 0.00000 0.03175 0.03172 0.28503 D3 -0.60459 -0.00047 0.00000 0.01196 0.01198 -0.59260 D4 2.87412 0.00040 0.00000 0.02540 0.02549 2.89961 D5 -1.16305 0.00065 0.00000 0.01668 0.01681 -1.14624 D6 -3.09695 0.00060 0.00000 0.01482 0.01493 -3.08202 D7 0.56152 0.00057 0.00000 0.01822 0.01825 0.57978 D8 1.64159 -0.00026 0.00000 0.00304 0.00310 1.64469 D9 -0.29231 -0.00031 0.00000 0.00119 0.00122 -0.29109 D10 -2.91702 -0.00033 0.00000 0.00458 0.00454 -2.91248 D11 0.04763 -0.00023 0.00000 -0.03714 -0.03711 0.01052 D12 2.14312 -0.00016 0.00000 -0.03844 -0.03844 2.10469 D13 -2.12888 0.00010 0.00000 -0.03345 -0.03344 -2.16232 D14 2.21755 -0.00011 0.00000 -0.03755 -0.03752 2.18002 D15 -1.97015 -0.00005 0.00000 -0.03884 -0.03885 -2.00899 D16 0.04103 0.00021 0.00000 -0.03386 -0.03385 0.00719 D17 -2.04495 -0.00030 0.00000 -0.04010 -0.04007 -2.08502 D18 0.05055 -0.00024 0.00000 -0.04140 -0.04140 0.00915 D19 2.06172 0.00002 0.00000 -0.03641 -0.03639 2.02533 D20 1.11672 -0.00023 0.00000 0.01706 0.01698 1.13369 D21 -1.66512 0.00004 0.00000 0.03013 0.03010 -1.63502 D22 -0.59802 -0.00037 0.00000 0.00700 0.00701 -0.59101 D23 2.90333 -0.00010 0.00000 0.02006 0.02013 2.92346 D24 3.06052 0.00003 0.00000 0.01313 0.01305 3.07358 D25 0.27869 0.00030 0.00000 0.02620 0.02618 0.30487 D26 0.56878 0.00031 0.00000 0.02057 0.02059 0.58937 D27 -3.09024 -0.00005 0.00000 0.01598 0.01610 -3.07415 D28 -2.93176 -0.00005 0.00000 0.00708 0.00702 -2.92474 D29 -0.30760 -0.00041 0.00000 0.00249 0.00253 -0.30507 D30 1.11629 -0.00036 0.00000 0.02220 0.02214 1.13843 D31 -1.68819 0.00051 0.00000 0.03565 0.03565 -1.65254 D32 0.05285 0.00000 0.00000 -0.04444 -0.04443 0.00841 D33 -2.03696 -0.00023 0.00000 -0.05189 -0.05188 -2.08884 D34 2.22668 -0.00015 0.00000 -0.04852 -0.04851 2.17817 D35 -2.11328 -0.00006 0.00000 -0.04728 -0.04728 -2.16056 D36 2.08009 -0.00029 0.00000 -0.05474 -0.05472 2.02537 D37 0.06055 -0.00021 0.00000 -0.05136 -0.05135 0.00919 D38 2.15662 -0.00023 0.00000 -0.05092 -0.05092 2.10570 D39 0.06681 -0.00045 0.00000 -0.05838 -0.05837 0.00844 D40 -1.95274 -0.00037 0.00000 -0.05500 -0.05500 -2.00774 D41 -1.16457 0.00039 0.00000 0.02114 0.02124 -1.14334 D42 1.61807 0.00004 0.00000 0.00765 0.00767 1.62574 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.069377 0.001800 NO RMS Displacement 0.026785 0.001200 NO Predicted change in Energy=-1.224423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873608 2.244571 -1.402814 2 6 0 -0.565143 0.948668 -1.769932 3 6 0 -0.665216 -0.097806 -0.874750 4 6 0 0.844368 0.363808 0.578578 5 6 0 1.375078 1.551623 0.115184 6 6 0 0.619635 2.707124 0.059370 7 1 0 -0.727634 3.044534 -2.104273 8 1 0 0.055830 0.808099 -2.638077 9 1 0 2.245796 1.496245 -0.515676 10 1 0 -0.127844 2.874980 0.812420 11 1 0 1.039931 3.600320 -0.363279 12 1 0 -1.661062 2.408901 -0.690912 13 1 0 -0.366205 -1.084993 -1.173375 14 1 0 -1.432906 -0.066502 -0.124154 15 1 0 0.111257 0.395728 1.363078 16 1 0 1.435730 -0.532068 0.551928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381771 0.000000 3 C 2.410188 1.380750 0.000000 4 C 3.227170 2.800764 2.145716 0.000000 5 C 2.800193 2.771583 2.804173 1.381048 0.000000 6 C 2.140493 2.800394 3.223515 2.410646 1.381662 7 H 1.073915 2.128577 3.374895 4.105505 3.402376 8 H 2.110256 1.076588 2.109476 3.341565 3.142242 9 H 3.328316 3.126400 3.338252 2.108034 1.076662 10 H 2.420917 3.251222 3.460168 2.702936 2.120421 11 H 2.565213 3.403849 4.104298 3.376441 2.130354 12 H 1.074193 2.120755 2.703531 3.474362 3.256203 13 H 3.375811 2.128670 1.073836 2.575627 3.412359 14 H 2.699785 2.119473 1.074115 2.421771 3.249675 15 H 3.469631 3.252539 2.419579 1.074202 2.119098 16 H 4.106554 3.403983 2.576426 1.073784 2.129834 6 7 8 9 10 6 C 0.000000 7 H 2.571056 0.000000 8 H 3.346698 2.429074 0.000000 9 H 2.107441 3.709734 3.126353 0.000000 10 H 1.074237 2.982548 4.026370 3.049412 0.000000 11 H 1.073817 2.542487 3.733585 2.429911 1.808891 12 H 2.419388 1.809117 3.049874 4.015867 2.197269 13 H 4.107516 4.248552 2.430486 3.730672 4.436393 14 H 3.455373 3.754573 3.049765 4.016008 3.351517 15 H 2.701972 4.443246 4.022731 3.049117 2.550899 16 H 3.376535 4.952537 3.725091 2.431057 3.757738 11 12 13 14 15 11 H 0.000000 12 H 2.970216 0.000000 13 H 4.958390 3.757223 0.000000 14 H 4.429186 2.549684 1.809984 0.000000 15 H 3.756615 3.378292 2.975584 2.193161 0.000000 16 H 4.250987 4.447929 2.555263 2.983775 1.809144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073835 1.202766 0.175823 2 6 0 -1.384683 -0.005740 -0.417623 3 6 0 -1.068707 -1.207401 0.184574 4 6 0 1.076981 -1.203188 0.174498 5 6 0 1.386877 0.005369 -0.417656 6 6 0 1.066639 1.207418 0.183606 7 1 0 -1.278399 2.118966 -0.345736 8 1 0 -1.571031 -0.010084 -1.477952 9 1 0 1.555250 0.010981 -1.481057 10 1 0 1.091829 1.274136 1.255473 11 1 0 1.264005 2.130313 -0.328637 12 1 0 -1.105419 1.278405 1.246885 13 1 0 -1.273572 -2.129538 -0.326129 14 1 0 -1.088518 -1.271204 1.256610 15 1 0 1.104610 -1.276712 1.245825 16 1 0 1.281608 -2.120608 -0.344619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5371807 3.7590740 2.3837530 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8744589786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.602762025 A.U. after 14 cycles Convg = 0.6029D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001426546 0.000359964 0.000134334 2 6 -0.002980755 -0.000845566 -0.000435838 3 6 0.000843483 0.000278823 -0.001002589 4 6 0.000368032 0.000520398 0.000016354 5 6 0.000131049 -0.000258764 0.000988102 6 6 -0.000656142 0.000044822 -0.001228132 7 1 -0.000252749 -0.000030168 -0.000095236 8 1 0.000447748 0.000187474 0.000768284 9 1 -0.000118370 -0.000033587 0.000351296 10 1 0.000195018 0.000058493 0.000174446 11 1 0.000374380 -0.000034145 0.000281393 12 1 0.000032057 -0.000047691 0.000003442 13 1 -0.000047570 -0.000037527 0.000050536 14 1 0.000004249 -0.000100851 -0.000013157 15 1 0.000130092 -0.000112909 0.000117799 16 1 0.000102931 0.000051234 -0.000111035 ------------------------------------------------------------------- Cartesian Forces: Max 0.002980755 RMS 0.000622402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000737764 RMS 0.000248293 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 20 21 22 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20499 0.00289 0.00967 0.01636 0.01871 Eigenvalues --- 0.02131 0.02347 0.03073 0.04113 0.04127 Eigenvalues --- 0.04446 0.04992 0.05517 0.05862 0.06070 Eigenvalues --- 0.06266 0.06542 0.06796 0.07100 0.07567 Eigenvalues --- 0.08132 0.09321 0.10576 0.12294 0.14592 Eigenvalues --- 0.17274 0.19121 0.27374 0.29997 0.36084 Eigenvalues --- 0.38053 0.38215 0.38237 0.38525 0.38757 Eigenvalues --- 0.38759 0.38934 0.38940 0.39814 0.41392 Eigenvalues --- 0.45568 0.489091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R1 1 0.57702 -0.55314 0.22730 -0.22480 -0.22469 R4 D6 D9 D25 D1 1 0.22364 -0.10832 -0.10764 0.10734 -0.10689 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06474 -0.22469 -0.00076 -0.20499 2 R2 0.00418 0.00151 -0.00013 0.00289 3 R3 0.00348 0.00185 0.00001 0.00967 4 R4 -0.06454 0.22364 -0.00015 0.01636 5 R5 0.00000 -0.00427 -0.00031 0.01871 6 R6 0.57946 -0.55314 0.00029 0.02131 7 R7 -0.00417 -0.00182 -0.00006 0.02347 8 R8 -0.00346 -0.00341 -0.00016 0.03073 9 R9 -0.06470 0.22730 0.00018 0.04113 10 R10 -0.00346 -0.00326 -0.00008 0.04127 11 R11 -0.00417 -0.00186 -0.00008 0.04446 12 R12 0.06465 -0.22480 0.00007 0.04992 13 R13 0.00000 -0.00209 -0.00016 0.05517 14 R14 0.00348 0.00363 -0.00003 0.05862 15 R15 0.00418 0.00227 0.00006 0.06070 16 R16 -0.57881 0.57702 0.00002 0.06266 17 A1 -0.04540 0.04058 -0.00010 0.06542 18 A2 -0.02046 0.04183 -0.00003 0.06796 19 A3 -0.01826 -0.00637 0.00001 0.07100 20 A4 -0.00047 0.00248 0.00000 0.07567 21 A5 -0.00997 0.00731 -0.00004 0.08132 22 A6 0.01050 -0.01001 -0.00008 0.09321 23 A7 -0.10836 0.08563 0.00007 0.10576 24 A8 0.04538 -0.03681 0.00003 0.12294 25 A9 0.01964 -0.03793 0.00051 0.14592 26 A10 -0.04577 0.01532 0.00027 0.17274 27 A11 -0.00897 0.03335 0.00060 0.19121 28 A12 0.01800 0.00731 0.00156 0.27374 29 A13 -0.10838 0.09365 -0.00043 0.29997 30 A14 -0.00909 0.02223 -0.00003 0.36084 31 A15 -0.04550 0.00461 -0.00001 0.38053 32 A16 0.01990 -0.03205 0.00000 0.38215 33 A17 0.04549 -0.03441 0.00003 0.38237 34 A18 0.01801 0.00517 -0.00006 0.38525 35 A19 0.00052 0.00957 -0.00001 0.38757 36 A20 0.00980 -0.00313 -0.00003 0.38759 37 A21 -0.01024 -0.00800 0.00002 0.38934 38 A22 -0.02006 0.02752 0.00002 0.38940 39 A23 -0.04515 0.02493 -0.00087 0.39814 40 A24 -0.01799 -0.00270 -0.00003 0.41392 41 A25 0.10788 -0.08572 -0.00005 0.45568 42 A26 0.04585 -0.02053 -0.00064 0.48909 43 A27 0.00946 -0.04394 0.000001000.00000 44 A28 0.10792 -0.09898 0.000001000.00000 45 A29 0.00926 -0.01607 0.000001000.00000 46 A30 0.04582 0.01842 0.000001000.00000 47 D1 0.16683 -0.10689 0.000001000.00000 48 D2 0.16457 -0.10424 0.000001000.00000 49 D3 -0.01330 0.04926 0.000001000.00000 50 D4 -0.01556 0.05191 0.000001000.00000 51 D5 0.05453 -0.04647 0.000001000.00000 52 D6 0.16613 -0.10832 0.000001000.00000 53 D7 -0.01420 0.03181 0.000001000.00000 54 D8 0.05285 -0.04580 0.000001000.00000 55 D9 0.16444 -0.10764 0.000001000.00000 56 D10 -0.01588 0.03249 0.000001000.00000 57 D11 -0.00038 0.00405 0.000001000.00000 58 D12 0.00047 -0.00805 0.000001000.00000 59 D13 0.01160 0.00281 0.000001000.00000 60 D14 -0.01186 0.00349 0.000001000.00000 61 D15 -0.01101 -0.00861 0.000001000.00000 62 D16 0.00012 0.00225 0.000001000.00000 63 D17 -0.00087 0.02035 0.000001000.00000 64 D18 -0.00002 0.00825 0.000001000.00000 65 D19 0.01111 0.01911 0.000001000.00000 66 D20 -0.05457 0.04527 0.000001000.00000 67 D21 -0.05271 0.05178 0.000001000.00000 68 D22 0.01403 -0.02627 0.000001000.00000 69 D23 0.01589 -0.01976 0.000001000.00000 70 D24 -0.16623 0.10083 0.000001000.00000 71 D25 -0.16437 0.10734 0.000001000.00000 72 D26 0.01348 -0.01605 0.000001000.00000 73 D27 -0.16695 0.08796 0.000001000.00000 74 D28 0.01570 -0.02157 0.000001000.00000 75 D29 -0.16473 0.08244 0.000001000.00000 76 D30 0.05566 -0.04045 0.000001000.00000 77 D31 0.05340 -0.03779 0.000001000.00000 78 D32 0.00051 -0.00692 0.000001000.00000 79 D33 0.00062 -0.01435 0.000001000.00000 80 D34 0.01154 -0.01024 0.000001000.00000 81 D35 -0.01118 -0.00921 0.000001000.00000 82 D36 -0.01107 -0.01664 0.000001000.00000 83 D37 -0.00015 -0.01253 0.000001000.00000 84 D38 -0.00016 0.00979 0.000001000.00000 85 D39 -0.00004 0.00237 0.000001000.00000 86 D40 0.01087 0.00647 0.000001000.00000 87 D41 -0.05537 0.05310 0.000001000.00000 88 D42 -0.05314 0.04758 0.000001000.00000 RFO step: Lambda0=2.781482918D-06 Lambda=-3.56471532D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00611226 RMS(Int)= 0.00001837 Iteration 2 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61117 0.00008 0.00000 -0.00029 -0.00029 2.61088 R2 2.02941 0.00001 0.00000 0.00001 0.00001 2.02941 R3 2.02993 -0.00003 0.00000 0.00015 0.00015 2.03008 R4 2.60924 -0.00057 0.00000 0.00065 0.00065 2.60989 R5 2.03446 -0.00039 0.00000 -0.00069 -0.00069 2.03377 R6 4.05482 0.00074 0.00000 -0.00893 -0.00893 4.04589 R7 2.02926 0.00001 0.00000 0.00015 0.00015 2.02940 R8 2.02978 -0.00002 0.00000 0.00010 0.00010 2.02988 R9 2.60980 -0.00050 0.00000 0.00054 0.00054 2.61034 R10 2.02995 -0.00001 0.00000 0.00007 0.00007 2.03002 R11 2.02916 0.00002 0.00000 0.00012 0.00012 2.02928 R12 2.61096 0.00010 0.00000 -0.00008 -0.00008 2.61088 R13 2.03460 -0.00030 0.00000 0.00000 0.00000 2.03460 R14 2.03001 0.00000 0.00000 -0.00006 -0.00006 2.02995 R15 2.02922 0.00001 0.00000 0.00015 0.00015 2.02937 R16 4.04495 0.00008 0.00000 -0.00360 -0.00360 4.04135 A1 2.08832 -0.00006 0.00000 0.00079 0.00079 2.08911 A2 2.07510 -0.00003 0.00000 -0.00149 -0.00149 2.07361 A3 2.00267 0.00000 0.00000 -0.00074 -0.00075 2.00192 A4 2.12043 0.00061 0.00000 0.00086 0.00083 2.12126 A5 2.05496 -0.00040 0.00000 -0.00199 -0.00200 2.05296 A6 2.05517 -0.00039 0.00000 -0.00149 -0.00150 2.05367 A7 1.79783 0.00010 0.00000 0.00343 0.00341 1.80124 A8 2.09009 0.00005 0.00000 -0.00109 -0.00109 2.08900 A9 2.07461 -0.00003 0.00000 0.00021 0.00021 2.07482 A10 1.76219 0.00013 0.00000 0.00072 0.00073 1.76292 A11 1.59405 -0.00021 0.00000 0.00122 0.00122 1.59527 A12 2.00439 -0.00004 0.00000 -0.00187 -0.00187 2.00252 A13 1.80094 0.00000 0.00000 0.00138 0.00136 1.80231 A14 1.59170 -0.00010 0.00000 0.00365 0.00365 1.59535 A15 1.76314 0.00019 0.00000 -0.00023 -0.00022 1.76292 A16 2.07345 0.00016 0.00000 -0.00059 -0.00060 2.07285 A17 2.09165 -0.00020 0.00000 -0.00134 -0.00134 2.09031 A18 2.00289 0.00000 0.00000 -0.00040 -0.00040 2.00249 A19 2.12086 0.00048 0.00000 0.00059 0.00058 2.12144 A20 2.05233 -0.00033 0.00000 -0.00083 -0.00083 2.05151 A21 2.05051 -0.00018 0.00000 0.00049 0.00049 2.05100 A22 2.07466 -0.00005 0.00000 0.00101 0.00101 2.07567 A23 2.09155 -0.00023 0.00000 -0.00253 -0.00253 2.08902 A24 2.00236 0.00005 0.00000 -0.00052 -0.00052 2.00184 A25 1.80125 0.00012 0.00000 0.00116 0.00115 1.80240 A26 1.76236 0.00022 0.00000 -0.00013 -0.00012 1.76224 A27 1.59642 -0.00017 0.00000 0.00168 0.00169 1.59811 A28 1.80113 0.00012 0.00000 0.00168 0.00166 1.80279 A29 1.59801 -0.00006 0.00000 -0.00218 -0.00217 1.59584 A30 1.75578 0.00041 0.00000 0.00457 0.00458 1.76036 D1 3.07600 -0.00020 0.00000 -0.00004 -0.00005 3.07595 D2 0.28503 0.00046 0.00000 0.00872 0.00872 0.29375 D3 -0.59260 -0.00039 0.00000 -0.00327 -0.00327 -0.59587 D4 2.89961 0.00027 0.00000 0.00550 0.00550 2.90511 D5 -1.14624 0.00063 0.00000 0.00932 0.00933 -1.13691 D6 -3.08202 0.00038 0.00000 0.00654 0.00654 -3.07548 D7 0.57978 0.00044 0.00000 0.01288 0.01288 0.59265 D8 1.64469 -0.00003 0.00000 0.00046 0.00046 1.64516 D9 -0.29109 -0.00028 0.00000 -0.00233 -0.00232 -0.29341 D10 -2.91248 -0.00022 0.00000 0.00401 0.00401 -2.90847 D11 0.01052 -0.00019 0.00000 -0.00985 -0.00985 0.00067 D12 2.10469 -0.00006 0.00000 -0.00921 -0.00921 2.09548 D13 -2.16232 -0.00006 0.00000 -0.00882 -0.00882 -2.17114 D14 2.18002 -0.00005 0.00000 -0.00941 -0.00941 2.17062 D15 -2.00899 0.00008 0.00000 -0.00877 -0.00877 -2.01776 D16 0.00719 0.00008 0.00000 -0.00838 -0.00838 -0.00119 D17 -2.08502 -0.00013 0.00000 -0.01096 -0.01096 -2.09598 D18 0.00915 0.00001 0.00000 -0.01032 -0.01032 -0.00118 D19 2.02533 0.00001 0.00000 -0.00994 -0.00994 2.01539 D20 1.13369 -0.00034 0.00000 0.00128 0.00127 1.13497 D21 -1.63502 -0.00019 0.00000 0.00043 0.00043 -1.63459 D22 -0.59101 -0.00028 0.00000 -0.00368 -0.00368 -0.59469 D23 2.92346 -0.00012 0.00000 -0.00453 -0.00452 2.91894 D24 3.07358 -0.00020 0.00000 0.00134 0.00133 3.07490 D25 0.30487 -0.00004 0.00000 0.00048 0.00048 0.30535 D26 0.58937 0.00036 0.00000 0.00673 0.00673 0.59610 D27 -3.07415 -0.00011 0.00000 0.00230 0.00231 -3.07183 D28 -2.92474 0.00018 0.00000 0.00732 0.00731 -2.91742 D29 -0.30507 -0.00029 0.00000 0.00289 0.00289 -0.30217 D30 1.13843 -0.00053 0.00000 -0.00106 -0.00107 1.13736 D31 -1.65254 0.00013 0.00000 0.00770 0.00770 -1.64484 D32 0.00841 0.00002 0.00000 -0.00881 -0.00881 -0.00040 D33 -2.08884 0.00007 0.00000 -0.00952 -0.00952 -2.09836 D34 2.17817 -0.00001 0.00000 -0.00905 -0.00905 2.16912 D35 -2.16056 -0.00005 0.00000 -0.01008 -0.01009 -2.17064 D36 2.02537 0.00000 0.00000 -0.01079 -0.01079 2.01458 D37 0.00919 -0.00009 0.00000 -0.01033 -0.01032 -0.00113 D38 2.10570 -0.00004 0.00000 -0.00969 -0.00969 2.09601 D39 0.00844 0.00001 0.00000 -0.01040 -0.01040 -0.00196 D40 -2.00774 -0.00007 0.00000 -0.00993 -0.00993 -2.01766 D41 -1.14334 0.00038 0.00000 0.00799 0.00799 -1.13534 D42 1.62574 0.00020 0.00000 0.00857 0.00857 1.63432 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.018976 0.001800 NO RMS Displacement 0.006109 0.001200 NO Predicted change in Energy=-1.651228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875989 2.244590 -1.399120 2 6 0 -0.568302 0.949737 -1.770005 3 6 0 -0.661044 -0.099121 -0.876294 4 6 0 0.839184 0.364439 0.579132 5 6 0 1.374427 1.550595 0.115853 6 6 0 0.622355 2.707976 0.054773 7 1 0 -0.735722 3.046292 -2.099762 8 1 0 0.054016 0.813593 -2.637438 9 1 0 2.248045 1.491471 -0.510647 10 1 0 -0.123776 2.883120 0.807456 11 1 0 1.048443 3.597427 -0.370173 12 1 0 -1.661433 2.405527 -0.684110 13 1 0 -0.356561 -1.083718 -1.178202 14 1 0 -1.431416 -0.076543 -0.128062 15 1 0 0.105491 0.399654 1.362997 16 1 0 1.430287 -0.531805 0.556918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381620 0.000000 3 C 2.410919 1.381095 0.000000 4 C 3.223393 2.800363 2.140990 0.000000 5 C 2.800205 2.773389 2.801619 1.381332 0.000000 6 C 2.138589 2.799801 3.223941 2.411251 1.381620 7 H 1.073918 2.128923 3.375807 4.104770 3.405700 8 H 2.108577 1.076223 2.108551 3.341339 3.141221 9 H 3.334091 3.132295 3.335639 2.107773 1.076664 10 H 2.417131 3.252519 3.466618 2.706137 2.120979 11 H 2.567554 3.403477 4.104019 3.375971 2.128851 12 H 1.074272 2.119771 2.703882 3.466252 3.253813 13 H 3.375833 2.128380 1.073913 2.572000 3.407419 14 H 2.704024 2.119951 1.074167 2.418721 3.252665 15 H 3.463580 3.251506 2.418839 1.074240 2.119017 16 H 4.105285 3.406449 2.571960 1.073848 2.129331 6 7 8 9 10 6 C 0.000000 7 H 2.569213 0.000000 8 H 3.340613 2.428523 0.000000 9 H 2.107713 3.720971 3.129940 0.000000 10 H 1.074206 2.975403 4.022667 3.049528 0.000000 11 H 1.073896 2.545285 3.725467 2.427721 1.808630 12 H 2.419320 1.808754 3.048362 4.018657 2.194824 13 H 4.105539 4.248531 2.428525 3.723063 4.442165 14 H 3.464816 3.758150 3.048905 4.017895 3.368193 15 H 2.703137 4.438810 4.022124 3.048466 2.555151 16 H 3.376550 4.955030 3.729360 2.429418 3.760265 11 12 13 14 15 11 H 0.000000 12 H 2.977013 0.000000 13 H 4.953793 3.757878 0.000000 14 H 4.439186 2.553971 1.809008 0.000000 15 H 3.757498 3.366927 2.978519 2.193651 0.000000 16 H 4.249219 4.441487 2.551093 2.977550 1.808995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068136 -1.206098 0.179365 2 6 0 1.386052 -0.000743 -0.416388 3 6 0 1.071318 1.204819 0.179417 4 6 0 -1.069671 1.206379 0.178850 5 6 0 -1.387337 0.000974 -0.416268 6 6 0 -1.070453 -1.204872 0.179044 7 1 0 1.272024 -2.125144 -0.337436 8 1 0 1.569414 -0.001241 -1.476876 9 1 0 -1.560524 0.000727 -1.478912 10 1 0 -1.097553 -1.278417 1.250386 11 1 0 -1.273259 -2.123415 -0.339031 12 1 0 1.097271 -1.277581 1.250861 13 1 0 1.277183 2.123384 -0.337446 14 1 0 1.097369 1.276391 1.250880 15 1 0 -1.096282 1.276734 1.250453 16 1 0 -1.273908 2.125803 -0.336996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368718 3.7633312 2.3843285 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9097985154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602785444 A.U. after 14 cycles Convg = 0.8874D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000613884 0.000085365 -0.000120155 2 6 -0.002058244 -0.000314713 -0.000325418 3 6 0.000503097 -0.000031504 -0.000531824 4 6 0.000342555 0.000354908 -0.000009279 5 6 0.000145451 -0.000103029 0.000893227 6 6 -0.000151792 0.000077059 -0.000761951 7 1 -0.000120208 -0.000070345 -0.000112396 8 1 0.000474519 0.000066378 0.000371349 9 1 -0.000219363 0.000015490 0.000188654 10 1 0.000159347 -0.000050226 0.000163500 11 1 0.000163165 0.000019681 0.000174452 12 1 0.000103927 0.000049370 0.000074978 13 1 -0.000085444 -0.000016917 -0.000035579 14 1 0.000027938 0.000022907 0.000037612 15 1 0.000031892 -0.000135933 0.000046412 16 1 0.000069278 0.000031507 -0.000053580 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058244 RMS 0.000400928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000566205 RMS 0.000168177 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 21 22 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20285 0.00294 0.00971 0.01564 0.01804 Eigenvalues --- 0.02181 0.02339 0.03129 0.04046 0.04112 Eigenvalues --- 0.04429 0.04987 0.05480 0.05854 0.06067 Eigenvalues --- 0.06278 0.06522 0.06809 0.07107 0.07563 Eigenvalues --- 0.08122 0.09318 0.10556 0.12279 0.14408 Eigenvalues --- 0.17186 0.18832 0.26116 0.29936 0.36084 Eigenvalues --- 0.38053 0.38215 0.38237 0.38523 0.38757 Eigenvalues --- 0.38759 0.38933 0.38940 0.39555 0.41394 Eigenvalues --- 0.45613 0.487801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R1 R12 1 0.58508 -0.54198 0.22635 -0.22557 -0.22515 R4 D25 D6 D2 D9 1 0.22285 0.11741 -0.11262 -0.10796 -0.10695 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06464 -0.22557 -0.00031 -0.20285 2 R2 0.00418 0.00136 -0.00008 0.00294 3 R3 0.00347 0.00167 -0.00005 0.00971 4 R4 -0.06458 0.22285 -0.00035 0.01564 5 R5 0.00000 -0.00403 0.00002 0.01804 6 R6 0.57940 -0.54198 0.00000 0.02181 7 R7 -0.00417 -0.00206 -0.00002 0.02339 8 R8 -0.00347 -0.00361 0.00006 0.03129 9 R9 -0.06464 0.22635 -0.00013 0.04046 10 R10 -0.00347 -0.00327 -0.00001 0.04112 11 R11 -0.00417 -0.00206 -0.00006 0.04429 12 R12 0.06465 -0.22515 0.00009 0.04987 13 R13 0.00000 -0.00238 -0.00011 0.05480 14 R14 0.00347 0.00368 -0.00002 0.05854 15 R15 0.00418 0.00217 0.00008 0.06067 16 R16 -0.57911 0.58508 0.00004 0.06278 17 A1 -0.04573 0.04221 -0.00004 0.06522 18 A2 -0.02053 0.04262 -0.00008 0.06809 19 A3 -0.01839 -0.00451 0.00004 0.07107 20 A4 0.00002 0.00155 -0.00002 0.07563 21 A5 -0.01009 0.00847 -0.00006 0.08122 22 A6 0.01011 -0.00874 -0.00003 0.09318 23 A7 -0.10821 0.08130 0.00014 0.10556 24 A8 0.04563 -0.03536 0.00003 0.12279 25 A9 0.02019 -0.03780 0.00026 0.14408 26 A10 -0.04590 0.01290 0.00029 0.17186 27 A11 -0.00904 0.03124 0.00060 0.18832 28 A12 0.01821 0.00950 0.00112 0.26116 29 A13 -0.10832 0.09064 -0.00011 0.29936 30 A14 -0.00908 0.01853 0.00019 0.36084 31 A15 -0.04579 0.00449 0.00000 0.38053 32 A16 0.02022 -0.03148 -0.00002 0.38215 33 A17 0.04581 -0.03277 0.00003 0.38237 34 A18 0.01827 0.00582 -0.00005 0.38523 35 A19 0.00001 0.01116 0.00000 0.38757 36 A20 0.00998 -0.00468 0.00000 0.38759 37 A21 -0.00995 -0.01082 0.00003 0.38933 38 A22 -0.02027 0.02858 0.00003 0.38940 39 A23 -0.04553 0.02608 -0.00045 0.39555 40 A24 -0.01815 -0.00211 -0.00012 0.41394 41 A25 0.10806 -0.08945 0.00003 0.45613 42 A26 0.04592 -0.02471 -0.00036 0.48780 43 A27 0.00927 -0.04334 0.000001000.00000 44 A28 0.10803 -0.10095 0.000001000.00000 45 A29 0.00910 -0.01589 0.000001000.00000 46 A30 0.04597 0.01564 0.000001000.00000 47 D1 0.16650 -0.10569 0.000001000.00000 48 D2 0.16440 -0.10796 0.000001000.00000 49 D3 -0.01354 0.05867 0.000001000.00000 50 D4 -0.01565 0.05640 0.000001000.00000 51 D5 0.05472 -0.05621 0.000001000.00000 52 D6 0.16622 -0.11262 0.000001000.00000 53 D7 -0.01394 0.01705 0.000001000.00000 54 D8 0.05286 -0.05054 0.000001000.00000 55 D9 0.16435 -0.10695 0.000001000.00000 56 D10 -0.01581 0.02271 0.000001000.00000 57 D11 0.00000 0.00755 0.000001000.00000 58 D12 0.00061 -0.00498 0.000001000.00000 59 D13 0.01178 0.00575 0.000001000.00000 60 D14 -0.01173 0.00619 0.000001000.00000 61 D15 -0.01113 -0.00634 0.000001000.00000 62 D16 0.00005 0.00438 0.000001000.00000 63 D17 -0.00062 0.02458 0.000001000.00000 64 D18 -0.00001 0.01205 0.000001000.00000 65 D19 0.01116 0.02278 0.000001000.00000 66 D20 -0.05460 0.04797 0.000001000.00000 67 D21 -0.05266 0.06351 0.000001000.00000 68 D22 0.01388 -0.01755 0.000001000.00000 69 D23 0.01582 -0.00200 0.000001000.00000 70 D24 -0.16622 0.10187 0.000001000.00000 71 D25 -0.16428 0.11741 0.000001000.00000 72 D26 0.01365 -0.02225 0.000001000.00000 73 D27 -0.16657 0.08664 0.000001000.00000 74 D28 0.01577 -0.03654 0.000001000.00000 75 D29 -0.16445 0.07235 0.000001000.00000 76 D30 0.05511 -0.03208 0.000001000.00000 77 D31 0.05300 -0.03436 0.000001000.00000 78 D32 0.00004 -0.00636 0.000001000.00000 79 D33 0.00053 -0.01472 0.000001000.00000 80 D34 0.01161 -0.01086 0.000001000.00000 81 D35 -0.01159 -0.00709 0.000001000.00000 82 D36 -0.01110 -0.01546 0.000001000.00000 83 D37 -0.00001 -0.01159 0.000001000.00000 84 D38 -0.00047 0.01045 0.000001000.00000 85 D39 0.00002 0.00208 0.000001000.00000 86 D40 0.01110 0.00595 0.000001000.00000 87 D41 -0.05512 0.04762 0.000001000.00000 88 D42 -0.05300 0.03333 0.000001000.00000 RFO step: Lambda0=4.711469295D-07 Lambda=-2.02374279D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00405355 RMS(Int)= 0.00001080 Iteration 2 RMS(Cart)= 0.00001184 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61088 -0.00002 0.00000 -0.00008 -0.00008 2.61081 R2 2.02941 0.00001 0.00000 0.00005 0.00005 2.02946 R3 2.03008 -0.00002 0.00000 0.00002 0.00002 2.03010 R4 2.60989 -0.00019 0.00000 0.00111 0.00110 2.61099 R5 2.03377 -0.00003 0.00000 0.00028 0.00028 2.03405 R6 4.04589 0.00057 0.00000 -0.00500 -0.00500 4.04088 R7 2.02940 0.00000 0.00000 0.00014 0.00014 2.02954 R8 2.02988 0.00001 0.00000 0.00013 0.00013 2.03002 R9 2.61034 -0.00029 0.00000 0.00017 0.00017 2.61051 R10 2.03002 0.00001 0.00000 0.00009 0.00009 2.03011 R11 2.02928 0.00001 0.00000 0.00012 0.00012 2.02940 R12 2.61088 0.00000 0.00000 -0.00007 -0.00007 2.61082 R13 2.03460 -0.00029 0.00000 -0.00049 -0.00049 2.03411 R14 2.02995 0.00000 0.00000 -0.00001 -0.00001 2.02994 R15 2.02937 0.00001 0.00000 0.00006 0.00006 2.02943 R16 4.04135 0.00029 0.00000 -0.00137 -0.00136 4.03998 A1 2.08911 -0.00008 0.00000 -0.00073 -0.00073 2.08838 A2 2.07361 0.00004 0.00000 -0.00011 -0.00011 2.07350 A3 2.00192 0.00002 0.00000 -0.00033 -0.00033 2.00159 A4 2.12126 0.00036 0.00000 0.00111 0.00110 2.12236 A5 2.05296 -0.00020 0.00000 -0.00137 -0.00138 2.05158 A6 2.05367 -0.00028 0.00000 -0.00244 -0.00245 2.05122 A7 1.80124 0.00010 0.00000 0.00341 0.00340 1.80464 A8 2.08900 -0.00003 0.00000 -0.00220 -0.00221 2.08679 A9 2.07482 -0.00001 0.00000 0.00013 0.00013 2.07494 A10 1.76292 0.00014 0.00000 0.00247 0.00248 1.76540 A11 1.59527 -0.00019 0.00000 0.00023 0.00024 1.59550 A12 2.00252 0.00001 0.00000 -0.00105 -0.00106 2.00147 A13 1.80231 0.00001 0.00000 0.00130 0.00129 1.80360 A14 1.59535 -0.00012 0.00000 0.00187 0.00187 1.59723 A15 1.76292 0.00013 0.00000 -0.00014 -0.00013 1.76279 A16 2.07285 0.00012 0.00000 0.00024 0.00024 2.07309 A17 2.09031 -0.00011 0.00000 -0.00096 -0.00096 2.08934 A18 2.00249 -0.00001 0.00000 -0.00079 -0.00079 2.00169 A19 2.12144 0.00035 0.00000 0.00055 0.00055 2.12199 A20 2.05151 -0.00020 0.00000 -0.00036 -0.00036 2.05115 A21 2.05100 -0.00020 0.00000 0.00016 0.00016 2.05117 A22 2.07567 -0.00010 0.00000 -0.00091 -0.00092 2.07476 A23 2.08902 -0.00009 0.00000 -0.00049 -0.00050 2.08852 A24 2.00184 0.00004 0.00000 -0.00027 -0.00027 2.00157 A25 1.80240 0.00008 0.00000 0.00185 0.00184 1.80424 A26 1.76224 0.00017 0.00000 0.00239 0.00239 1.76463 A27 1.59811 -0.00021 0.00000 -0.00209 -0.00209 1.59602 A28 1.80279 0.00009 0.00000 0.00156 0.00155 1.80434 A29 1.59584 -0.00001 0.00000 -0.00029 -0.00028 1.59555 A30 1.76036 0.00023 0.00000 0.00195 0.00195 1.76231 D1 3.07595 -0.00015 0.00000 -0.00013 -0.00013 3.07582 D2 0.29375 0.00030 0.00000 0.00883 0.00883 0.30258 D3 -0.59587 -0.00020 0.00000 -0.00264 -0.00264 -0.59851 D4 2.90511 0.00025 0.00000 0.00633 0.00633 2.91145 D5 -1.13691 0.00043 0.00000 0.00896 0.00896 -1.12795 D6 -3.07548 0.00020 0.00000 0.00453 0.00453 -3.07095 D7 0.59265 0.00026 0.00000 0.01131 0.01131 0.60396 D8 1.64516 -0.00001 0.00000 0.00020 0.00020 1.64536 D9 -0.29341 -0.00023 0.00000 -0.00423 -0.00422 -0.29764 D10 -2.90847 -0.00018 0.00000 0.00256 0.00256 -2.90591 D11 0.00067 -0.00009 0.00000 -0.00679 -0.00679 -0.00612 D12 2.09548 0.00000 0.00000 -0.00579 -0.00579 2.08968 D13 -2.17114 -0.00003 0.00000 -0.00619 -0.00619 -2.17733 D14 2.17062 -0.00002 0.00000 -0.00683 -0.00683 2.16379 D15 -2.01776 0.00007 0.00000 -0.00583 -0.00582 -2.02359 D16 -0.00119 0.00004 0.00000 -0.00623 -0.00623 -0.00742 D17 -2.09598 -0.00004 0.00000 -0.00756 -0.00756 -2.10354 D18 -0.00118 0.00005 0.00000 -0.00655 -0.00655 -0.00773 D19 2.01539 0.00002 0.00000 -0.00696 -0.00696 2.00844 D20 1.13497 -0.00027 0.00000 -0.00005 -0.00006 1.13491 D21 -1.63459 -0.00010 0.00000 -0.00113 -0.00113 -1.63572 D22 -0.59469 -0.00017 0.00000 -0.00313 -0.00313 -0.59782 D23 2.91894 0.00000 0.00000 -0.00421 -0.00420 2.91474 D24 3.07490 -0.00015 0.00000 0.00024 0.00023 3.07513 D25 0.30535 0.00002 0.00000 -0.00084 -0.00084 0.30450 D26 0.59610 0.00028 0.00000 0.00591 0.00591 0.60201 D27 -3.07183 -0.00002 0.00000 0.00234 0.00234 -3.06949 D28 -2.91742 0.00011 0.00000 0.00688 0.00688 -2.91054 D29 -0.30217 -0.00019 0.00000 0.00331 0.00331 -0.29886 D30 1.13736 -0.00039 0.00000 -0.00405 -0.00405 1.13331 D31 -1.64484 0.00006 0.00000 0.00491 0.00491 -1.63993 D32 -0.00040 -0.00002 0.00000 -0.00462 -0.00462 -0.00502 D33 -2.09836 0.00007 0.00000 -0.00385 -0.00385 -2.10221 D34 2.16912 0.00001 0.00000 -0.00374 -0.00374 2.16538 D35 -2.17064 -0.00004 0.00000 -0.00555 -0.00555 -2.17620 D36 2.01458 0.00005 0.00000 -0.00478 -0.00478 2.00980 D37 -0.00113 -0.00001 0.00000 -0.00467 -0.00467 -0.00580 D38 2.09601 -0.00003 0.00000 -0.00503 -0.00503 2.09098 D39 -0.00196 0.00006 0.00000 -0.00425 -0.00425 -0.00621 D40 -2.01766 0.00000 0.00000 -0.00415 -0.00415 -2.02181 D41 -1.13534 0.00028 0.00000 0.00563 0.00563 -1.12972 D42 1.63432 0.00011 0.00000 0.00660 0.00659 1.64091 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.013961 0.001800 NO RMS Displacement 0.004051 0.001200 NO Predicted change in Energy=-9.904371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877274 2.244960 -1.397525 2 6 0 -0.572183 0.950197 -1.770713 3 6 0 -0.658242 -0.100182 -0.877217 4 6 0 0.836127 0.365027 0.579819 5 6 0 1.374238 1.550257 0.117223 6 6 0 0.624157 2.708663 0.052014 7 1 0 -0.741548 3.046277 -2.099540 8 1 0 0.051194 0.815846 -2.637852 9 1 0 2.250406 1.489309 -0.505080 10 1 0 -0.120474 2.887576 0.805286 11 1 0 1.052879 3.596149 -0.374466 12 1 0 -1.659385 2.405816 -0.678837 13 1 0 -0.351121 -1.082750 -1.183293 14 1 0 -1.429841 -0.083931 -0.129984 15 1 0 0.101764 0.401328 1.363072 16 1 0 1.427309 -0.531310 0.560411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381580 0.000000 3 C 2.412134 1.381679 0.000000 4 C 3.221767 2.801921 2.138344 0.000000 5 C 2.801139 2.777216 2.800684 1.381422 0.000000 6 C 2.137867 2.801030 3.224535 2.411668 1.381586 7 H 1.073944 2.128466 3.376569 4.105743 3.410082 8 H 2.107803 1.076373 2.107662 3.342568 3.143285 9 H 3.339139 3.139981 3.335446 2.107416 1.076405 10 H 2.416211 3.254728 3.470837 2.707245 2.120381 11 H 2.568628 3.404614 4.104090 3.376061 2.128545 12 H 1.074283 2.119677 2.705858 3.460725 3.250932 13 H 3.375854 2.127629 1.073986 2.571804 3.406014 14 H 2.708454 2.120610 1.074238 2.416608 3.254925 15 H 3.460981 3.252087 2.418268 1.074287 2.119284 16 H 4.105154 3.409834 2.569469 1.073914 2.128885 6 7 8 9 10 6 C 0.000000 7 H 2.570664 0.000000 8 H 3.338626 2.427559 0.000000 9 H 2.107573 3.730716 3.136686 0.000000 10 H 1.074199 2.974715 4.022031 3.048489 0.000000 11 H 1.073927 2.549157 3.722414 2.426912 1.808493 12 H 2.416696 1.808593 3.048249 4.019532 2.191565 13 H 4.105114 4.247448 2.425339 3.720673 4.446474 14 H 3.471399 3.761795 3.048354 4.019950 3.379205 15 H 2.704729 4.438087 4.022658 3.048009 2.557723 16 H 3.376528 4.957661 3.733283 2.428098 3.760901 11 12 13 14 15 11 H 0.000000 12 H 2.977567 0.000000 13 H 4.951516 3.759804 0.000000 14 H 4.445971 2.559838 1.808517 0.000000 15 H 3.759061 3.359913 2.981873 2.193287 0.000000 16 H 4.248542 4.437355 2.550961 2.973231 1.808632 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065466 1.207905 0.181364 2 6 0 -1.388808 0.004033 -0.414376 3 6 0 -1.071969 -1.204215 0.176205 4 6 0 1.066366 -1.207685 0.181123 5 6 0 1.388396 -0.004035 -0.415411 6 6 0 1.072390 1.203970 0.175895 7 1 0 -1.271951 2.127732 -0.333064 8 1 0 -1.570806 0.006613 -1.475248 9 1 0 1.565851 -0.006824 -1.477084 10 1 0 1.101862 1.280676 1.246946 11 1 0 1.277167 2.120439 -0.345132 12 1 0 -1.089693 1.278062 1.253080 13 1 0 -1.279944 -2.119690 -0.345424 14 1 0 -1.101096 -1.281744 1.247245 15 1 0 1.092179 -1.277021 1.252860 16 1 0 1.270973 -2.128080 -0.332978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364075 3.7629478 2.3829318 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8907782938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602796630 A.U. after 15 cycles Convg = 0.3013D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000150 -0.000185226 -0.000287305 2 6 -0.000834369 -0.000082795 0.000035047 3 6 0.000115806 -0.000057639 -0.000378410 4 6 0.000178649 -0.000004337 -0.000036518 5 6 0.000091905 0.000188965 0.000592274 6 6 0.000140942 0.000046397 -0.000313108 7 1 0.000042969 0.000011213 0.000011754 8 1 0.000204774 0.000097434 0.000213370 9 1 -0.000156995 -0.000027045 -0.000079814 10 1 0.000001372 -0.000042533 0.000029123 11 1 0.000131051 0.000017655 0.000147439 12 1 0.000022327 0.000026931 -0.000006378 13 1 -0.000046914 -0.000037337 0.000064932 14 1 0.000068877 0.000089821 0.000050059 15 1 -0.000024413 -0.000079831 -0.000025513 16 1 0.000064170 0.000038327 -0.000016951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834369 RMS 0.000190388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298922 RMS 0.000087515 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 21 22 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20151 0.00335 0.00966 0.01558 0.01858 Eigenvalues --- 0.02276 0.02404 0.03348 0.04033 0.04156 Eigenvalues --- 0.04422 0.04936 0.05414 0.05841 0.06065 Eigenvalues --- 0.06280 0.06501 0.06822 0.07096 0.07564 Eigenvalues --- 0.08125 0.09322 0.10496 0.12268 0.14185 Eigenvalues --- 0.17060 0.18440 0.24989 0.29902 0.36077 Eigenvalues --- 0.38053 0.38215 0.38236 0.38520 0.38757 Eigenvalues --- 0.38759 0.38932 0.38940 0.39364 0.41397 Eigenvalues --- 0.45649 0.486931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R1 R12 1 0.58220 -0.54616 0.22654 -0.22590 -0.22565 R4 D25 D6 D9 D1 1 0.22289 0.12072 -0.10801 -0.10612 -0.10598 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 -0.22590 0.00006 -0.20151 2 R2 0.00418 0.00136 0.00002 0.00335 3 R3 0.00347 0.00186 -0.00002 0.00966 4 R4 -0.06466 0.22289 -0.00011 0.01558 5 R5 0.00000 -0.00365 -0.00004 0.01858 6 R6 0.57941 -0.54616 -0.00003 0.02276 7 R7 -0.00418 -0.00199 0.00000 0.02404 8 R8 -0.00347 -0.00370 -0.00014 0.03348 9 R9 -0.06452 0.22654 0.00001 0.04033 10 R10 -0.00347 -0.00316 0.00000 0.04156 11 R11 -0.00418 -0.00205 0.00000 0.04422 12 R12 0.06458 -0.22565 0.00001 0.04936 13 R13 0.00000 -0.00271 -0.00003 0.05414 14 R14 0.00347 0.00366 -0.00003 0.05841 15 R15 0.00418 0.00228 -0.00003 0.06065 16 R16 -0.57938 0.58220 0.00002 0.06280 17 A1 -0.04625 0.04297 -0.00004 0.06501 18 A2 -0.02038 0.03953 0.00000 0.06822 19 A3 -0.01845 -0.00404 0.00003 0.07096 20 A4 0.00034 0.00196 -0.00002 0.07564 21 A5 -0.01009 0.00781 0.00002 0.08125 22 A6 0.00976 -0.00965 -0.00001 0.09322 23 A7 -0.10821 0.08128 0.00006 0.10496 24 A8 0.04612 -0.03642 -0.00001 0.12268 25 A9 0.02061 -0.03545 0.00025 0.14185 26 A10 -0.04614 0.01033 0.00022 0.17060 27 A11 -0.00900 0.03070 0.00027 0.18440 28 A12 0.01846 0.00908 0.00059 0.24989 29 A13 -0.10816 0.09136 0.00005 0.29902 30 A14 -0.00908 0.01793 0.00004 0.36077 31 A15 -0.04600 0.00382 -0.00001 0.38053 32 A16 0.02045 -0.03088 0.00000 0.38215 33 A17 0.04597 -0.03280 0.00002 0.38236 34 A18 0.01841 0.00512 -0.00004 0.38520 35 A19 -0.00034 0.01210 -0.00001 0.38757 36 A20 0.01011 -0.00642 0.00000 0.38759 37 A21 -0.00978 -0.01179 0.00002 0.38932 38 A22 -0.02055 0.03169 0.00001 0.38940 39 A23 -0.04572 0.02572 -0.00019 0.39364 40 A24 -0.01830 -0.00313 0.00004 0.41397 41 A25 0.10822 -0.08979 -0.00002 0.45649 42 A26 0.04609 -0.02554 -0.00020 0.48693 43 A27 0.00900 -0.03768 0.000001000.00000 44 A28 0.10810 -0.09980 0.000001000.00000 45 A29 0.00909 -0.01673 0.000001000.00000 46 A30 0.04599 0.01262 0.000001000.00000 47 D1 0.16613 -0.10598 0.000001000.00000 48 D2 0.16414 -0.10436 0.000001000.00000 49 D3 -0.01380 0.05372 0.000001000.00000 50 D4 -0.01579 0.05534 0.000001000.00000 51 D5 0.05476 -0.05548 0.000001000.00000 52 D6 0.16614 -0.10801 0.000001000.00000 53 D7 -0.01379 0.01787 0.000001000.00000 54 D8 0.05275 -0.05359 0.000001000.00000 55 D9 0.16414 -0.10612 0.000001000.00000 56 D10 -0.01579 0.01976 0.000001000.00000 57 D11 0.00024 0.00694 0.000001000.00000 58 D12 0.00075 -0.00469 0.000001000.00000 59 D13 0.01196 0.00512 0.000001000.00000 60 D14 -0.01181 0.00374 0.000001000.00000 61 D15 -0.01130 -0.00789 0.000001000.00000 62 D16 -0.00009 0.00192 0.000001000.00000 63 D17 -0.00054 0.02138 0.000001000.00000 64 D18 -0.00002 0.00975 0.000001000.00000 65 D19 0.01119 0.01956 0.000001000.00000 66 D20 -0.05465 0.04610 0.000001000.00000 67 D21 -0.05267 0.06725 0.000001000.00000 68 D22 0.01377 -0.01938 0.000001000.00000 69 D23 0.01575 0.00177 0.000001000.00000 70 D24 -0.16621 0.09957 0.000001000.00000 71 D25 -0.16423 0.12072 0.000001000.00000 72 D26 0.01372 -0.01885 0.000001000.00000 73 D27 -0.16636 0.09236 0.000001000.00000 74 D28 0.01577 -0.03891 0.000001000.00000 75 D29 -0.16431 0.07230 0.000001000.00000 76 D30 0.05462 -0.03147 0.000001000.00000 77 D31 0.05264 -0.02985 0.000001000.00000 78 D32 -0.00019 -0.00756 0.000001000.00000 79 D33 0.00054 -0.01907 0.000001000.00000 80 D34 0.01174 -0.01358 0.000001000.00000 81 D35 -0.01201 -0.00820 0.000001000.00000 82 D36 -0.01127 -0.01970 0.000001000.00000 83 D37 -0.00008 -0.01421 0.000001000.00000 84 D38 -0.00075 0.00771 0.000001000.00000 85 D39 -0.00001 -0.00380 0.000001000.00000 86 D40 0.01118 0.00169 0.000001000.00000 87 D41 -0.05487 0.05017 0.000001000.00000 88 D42 -0.05281 0.03011 0.000001000.00000 RFO step: Lambda0=1.928025706D-08 Lambda=-4.50652684D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128023 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61081 -0.00014 0.00000 -0.00017 -0.00017 2.61064 R2 2.02946 0.00001 0.00000 -0.00001 -0.00001 2.02945 R3 2.03010 -0.00002 0.00000 -0.00002 -0.00002 2.03008 R4 2.61099 -0.00011 0.00000 -0.00042 -0.00042 2.61057 R5 2.03405 -0.00007 0.00000 -0.00031 -0.00031 2.03374 R6 4.04088 0.00023 0.00000 0.00016 0.00016 4.04104 R7 2.02954 0.00000 0.00000 -0.00002 -0.00002 2.02952 R8 2.03002 -0.00001 0.00000 0.00003 0.00003 2.03004 R9 2.61051 -0.00003 0.00000 0.00013 0.00013 2.61064 R10 2.03011 0.00000 0.00000 -0.00003 -0.00003 2.03008 R11 2.02940 0.00000 0.00000 0.00003 0.00003 2.02944 R12 2.61082 -0.00008 0.00000 0.00004 0.00004 2.61086 R13 2.03411 -0.00008 0.00000 0.00015 0.00015 2.03426 R14 2.02994 0.00001 0.00000 0.00003 0.00003 2.02997 R15 2.02943 0.00001 0.00000 0.00004 0.00004 2.02947 R16 4.03998 0.00030 0.00000 0.00051 0.00051 4.04050 A1 2.08838 0.00001 0.00000 0.00043 0.00043 2.08881 A2 2.07350 0.00001 0.00000 0.00027 0.00027 2.07377 A3 2.00159 0.00000 0.00000 -0.00034 -0.00034 2.00125 A4 2.12236 0.00025 0.00000 0.00124 0.00124 2.12360 A5 2.05158 -0.00017 0.00000 -0.00132 -0.00132 2.05026 A6 2.05122 -0.00013 0.00000 -0.00082 -0.00082 2.05040 A7 1.80464 0.00000 0.00000 0.00009 0.00009 1.80472 A8 2.08679 0.00004 0.00000 0.00074 0.00074 2.08754 A9 2.07494 -0.00001 0.00000 0.00007 0.00007 2.07502 A10 1.76540 0.00001 0.00000 -0.00104 -0.00104 1.76437 A11 1.59550 -0.00008 0.00000 0.00026 0.00026 1.59577 A12 2.00147 0.00000 0.00000 -0.00051 -0.00051 2.00096 A13 1.80360 0.00002 0.00000 0.00071 0.00071 1.80431 A14 1.59723 -0.00009 0.00000 -0.00048 -0.00048 1.59675 A15 1.76279 0.00007 0.00000 0.00051 0.00051 1.76330 A16 2.07309 0.00004 0.00000 0.00023 0.00023 2.07332 A17 2.08934 -0.00005 0.00000 -0.00053 -0.00053 2.08881 A18 2.00169 0.00000 0.00000 -0.00008 -0.00008 2.00161 A19 2.12199 0.00020 0.00000 0.00047 0.00047 2.12246 A20 2.05115 -0.00011 0.00000 -0.00016 -0.00016 2.05099 A21 2.05117 -0.00013 0.00000 0.00005 0.00005 2.05121 A22 2.07476 -0.00001 0.00000 -0.00018 -0.00018 2.07458 A23 2.08852 -0.00007 0.00000 -0.00064 -0.00064 2.08788 A24 2.00157 0.00002 0.00000 0.00002 0.00003 2.00159 A25 1.80424 0.00000 0.00000 0.00017 0.00017 1.80441 A26 1.76463 -0.00001 0.00000 -0.00156 -0.00156 1.76306 A27 1.59602 -0.00003 0.00000 0.00067 0.00067 1.59670 A28 1.80434 0.00000 0.00000 0.00048 0.00048 1.80482 A29 1.59555 -0.00005 0.00000 -0.00165 -0.00165 1.59390 A30 1.76231 0.00018 0.00000 0.00268 0.00268 1.76500 D1 3.07582 -0.00012 0.00000 -0.00299 -0.00299 3.07283 D2 0.30258 0.00006 0.00000 -0.00005 -0.00005 0.30253 D3 -0.59851 -0.00009 0.00000 -0.00235 -0.00235 -0.60086 D4 2.91145 0.00009 0.00000 0.00059 0.00059 2.91203 D5 -1.12795 0.00013 0.00000 0.00072 0.00072 -1.12723 D6 -3.07095 0.00010 0.00000 0.00159 0.00159 -3.06935 D7 0.60396 0.00003 0.00000 0.00111 0.00111 0.60507 D8 1.64536 -0.00006 0.00000 -0.00232 -0.00232 1.64304 D9 -0.29764 -0.00009 0.00000 -0.00145 -0.00145 -0.29908 D10 -2.90591 -0.00015 0.00000 -0.00193 -0.00193 -2.90785 D11 -0.00612 -0.00002 0.00000 0.00045 0.00045 -0.00568 D12 2.08968 0.00001 0.00000 0.00066 0.00066 2.09035 D13 -2.17733 0.00000 0.00000 0.00054 0.00054 -2.17680 D14 2.16379 0.00003 0.00000 0.00086 0.00086 2.16465 D15 -2.02359 0.00006 0.00000 0.00108 0.00108 -2.02250 D16 -0.00742 0.00005 0.00000 0.00095 0.00095 -0.00647 D17 -2.10354 0.00002 0.00000 0.00028 0.00028 -2.10326 D18 -0.00773 0.00004 0.00000 0.00050 0.00050 -0.00723 D19 2.00844 0.00003 0.00000 0.00037 0.00037 2.00880 D20 1.13491 -0.00015 0.00000 -0.00169 -0.00169 1.13322 D21 -1.63572 -0.00002 0.00000 -0.00277 -0.00277 -1.63850 D22 -0.59782 -0.00007 0.00000 -0.00162 -0.00162 -0.59944 D23 2.91474 0.00006 0.00000 -0.00271 -0.00271 2.91203 D24 3.07513 -0.00007 0.00000 -0.00081 -0.00081 3.07433 D25 0.30450 0.00006 0.00000 -0.00189 -0.00189 0.30261 D26 0.60201 0.00010 0.00000 -0.00062 -0.00062 0.60140 D27 -3.06949 -0.00003 0.00000 -0.00225 -0.00225 -3.07174 D28 -2.91054 -0.00003 0.00000 0.00043 0.00043 -2.91012 D29 -0.29886 -0.00015 0.00000 -0.00121 -0.00121 -0.30007 D30 1.13331 -0.00012 0.00000 -0.00136 -0.00136 1.13195 D31 -1.63993 0.00006 0.00000 0.00158 0.00158 -1.63835 D32 -0.00502 0.00001 0.00000 0.00096 0.00096 -0.00407 D33 -2.10221 0.00004 0.00000 0.00154 0.00154 -2.10067 D34 2.16538 0.00001 0.00000 0.00157 0.00157 2.16695 D35 -2.17620 0.00000 0.00000 0.00107 0.00107 -2.17512 D36 2.00980 0.00002 0.00000 0.00166 0.00166 2.01146 D37 -0.00580 -0.00001 0.00000 0.00169 0.00169 -0.00411 D38 2.09098 0.00001 0.00000 0.00146 0.00146 2.09244 D39 -0.00621 0.00003 0.00000 0.00204 0.00204 -0.00417 D40 -2.02181 0.00000 0.00000 0.00207 0.00207 -2.01973 D41 -1.12972 0.00016 0.00000 0.00112 0.00112 -1.12860 D42 1.64091 0.00004 0.00000 0.00216 0.00216 1.64308 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003336 0.001800 NO RMS Displacement 0.001280 0.001200 NO Predicted change in Energy=-2.244095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877815 2.245074 -1.398082 2 6 0 -0.573948 0.949829 -1.770264 3 6 0 -0.659003 -0.100480 -0.876936 4 6 0 0.836533 0.364778 0.579011 5 6 0 1.374306 1.550554 0.117217 6 6 0 0.624020 2.708822 0.051425 7 1 0 -0.740022 3.046229 -2.099870 8 1 0 0.050557 0.815710 -2.636424 9 1 0 2.251739 1.490241 -0.503501 10 1 0 -0.121774 2.887015 0.803739 11 1 0 1.054279 3.596711 -0.372716 12 1 0 -1.660387 2.407539 -0.680273 13 1 0 -0.351364 -1.083073 -1.182381 14 1 0 -1.430175 -0.084708 -0.129230 15 1 0 0.102544 0.400030 1.362640 16 1 0 1.428515 -0.531039 0.558963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381490 0.000000 3 C 2.412695 1.381456 0.000000 4 C 3.222328 2.801935 2.138428 0.000000 5 C 2.801881 2.778336 2.801536 1.381491 0.000000 6 C 2.138140 2.801381 3.224931 2.412064 1.381609 7 H 1.073937 2.128641 3.376968 4.105132 3.409238 8 H 2.106762 1.076210 2.106817 3.340677 3.142428 9 H 3.341280 3.143444 3.338003 2.107441 1.076484 10 H 2.414891 3.253097 3.469642 2.707497 2.120306 11 H 2.571242 3.407382 4.105947 3.376180 2.128194 12 H 1.074274 2.119752 2.707695 3.463132 3.252657 13 H 3.376425 2.127873 1.073977 2.570967 3.406301 14 H 2.709792 2.120468 1.074253 2.416942 3.255754 15 H 3.462207 3.251924 2.417885 1.074270 2.119472 16 H 4.105604 3.410004 2.570003 1.073933 2.128639 6 7 8 9 10 6 C 0.000000 7 H 2.569538 0.000000 8 H 3.337255 2.426545 0.000000 9 H 2.107689 3.730968 3.138400 0.000000 10 H 1.074214 2.972965 4.019294 3.048511 0.000000 11 H 1.073949 2.550609 3.723681 2.426568 1.808539 12 H 2.417576 1.808383 3.047585 4.022116 2.190781 13 H 4.105133 4.247820 2.425110 3.722763 4.445108 14 H 3.472199 3.763310 3.047843 4.022068 3.378385 15 H 2.705871 4.438610 4.020946 3.047963 2.558864 16 H 3.376611 4.956691 3.731354 2.427365 3.761171 11 12 13 14 15 11 H 0.000000 12 H 2.979620 0.000000 13 H 4.952956 3.761652 0.000000 14 H 4.447994 2.562800 1.808229 0.000000 15 H 3.759791 3.363260 2.980396 2.193143 0.000000 16 H 4.248105 4.439849 2.550487 2.974042 1.808586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065330 1.208777 0.180486 2 6 0 -1.389204 0.004526 -0.413990 3 6 0 -1.072893 -1.203902 0.175982 4 6 0 1.065525 -1.208424 0.180903 5 6 0 1.389118 -0.004563 -0.414519 6 6 0 1.072799 1.203625 0.176300 7 1 0 -1.269337 2.128336 -0.335395 8 1 0 -1.568907 0.007138 -1.475087 9 1 0 1.569460 -0.007282 -1.475785 10 1 0 1.099896 1.279912 1.247459 11 1 0 1.281243 2.119724 -0.343969 12 1 0 -1.090879 1.280726 1.252043 13 1 0 -1.280223 -2.119458 -0.345746 14 1 0 -1.102345 -1.282044 1.246984 15 1 0 1.090788 -1.278930 1.252559 16 1 0 1.270222 -2.128355 -0.334030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357538 3.7620950 2.3819135 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8741685655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602799130 A.U. after 10 cycles Convg = 0.6294D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074792 -0.000041389 -0.000135390 2 6 -0.000402101 0.000059219 -0.000142617 3 6 -0.000036644 -0.000155097 -0.000053753 4 6 0.000173748 0.000037845 -0.000034652 5 6 0.000116005 0.000117973 0.000495029 6 6 0.000133763 -0.000051560 -0.000103753 7 1 -0.000018745 -0.000066116 -0.000078891 8 1 0.000233466 0.000024057 0.000035462 9 1 -0.000223404 -0.000014864 -0.000087195 10 1 0.000054211 -0.000016595 0.000056888 11 1 -0.000000514 0.000013907 0.000021938 12 1 0.000047042 0.000023166 0.000051742 13 1 -0.000055503 -0.000000512 -0.000037637 14 1 0.000061766 0.000106504 0.000061854 15 1 -0.000049998 -0.000063170 -0.000044455 16 1 0.000041699 0.000026631 -0.000004569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495029 RMS 0.000124834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000221379 RMS 0.000058609 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 21 22 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20080 0.00058 0.00960 0.01545 0.01874 Eigenvalues --- 0.02256 0.02659 0.03933 0.04126 0.04257 Eigenvalues --- 0.04524 0.04924 0.05373 0.05828 0.06133 Eigenvalues --- 0.06356 0.06480 0.06912 0.07085 0.07576 Eigenvalues --- 0.08153 0.09334 0.10389 0.12269 0.13858 Eigenvalues --- 0.16619 0.17931 0.23619 0.29884 0.36106 Eigenvalues --- 0.38053 0.38215 0.38235 0.38516 0.38758 Eigenvalues --- 0.38761 0.38931 0.38940 0.39233 0.41446 Eigenvalues --- 0.45689 0.485991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R1 R12 1 0.57914 -0.55209 0.22728 -0.22627 -0.22613 R4 D1 D25 D9 D2 1 0.22307 -0.11540 0.11292 -0.10992 -0.10311 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 -0.22627 0.00008 -0.20080 2 R2 0.00418 0.00136 0.00008 0.00058 3 R3 0.00347 0.00205 0.00001 0.00960 4 R4 -0.06462 0.22307 0.00006 0.01545 5 R5 0.00000 -0.00336 0.00003 0.01874 6 R6 0.57947 -0.55209 0.00000 0.02256 7 R7 -0.00418 -0.00193 -0.00005 0.02659 8 R8 -0.00347 -0.00363 -0.00001 0.03933 9 R9 -0.06455 0.22728 0.00003 0.04126 10 R10 -0.00347 -0.00316 0.00000 0.04257 11 R11 -0.00418 -0.00192 -0.00004 0.04524 12 R12 0.06459 -0.22613 0.00007 0.04924 13 R13 0.00000 -0.00268 -0.00002 0.05373 14 R14 0.00347 0.00367 -0.00003 0.05828 15 R15 0.00418 0.00245 0.00005 0.06133 16 R16 -0.57940 0.57914 -0.00003 0.06356 17 A1 -0.04608 0.04329 -0.00001 0.06480 18 A2 -0.02046 0.03857 0.00006 0.06912 19 A3 -0.01840 -0.00490 0.00002 0.07085 20 A4 0.00027 0.00472 0.00001 0.07576 21 A5 -0.01002 0.00465 0.00002 0.08153 22 A6 0.00976 -0.01255 -0.00002 0.09334 23 A7 -0.10819 0.08300 0.00008 0.10389 24 A8 0.04604 -0.03652 0.00000 0.12269 25 A9 0.02060 -0.03243 0.00010 0.13858 26 A10 -0.04613 0.00701 0.00026 0.16619 27 A11 -0.00893 0.02985 0.00022 0.17931 28 A12 0.01842 0.00744 0.00027 0.23619 29 A13 -0.10824 0.09451 0.00006 0.29884 30 A14 -0.00897 0.01679 -0.00015 0.36106 31 A15 -0.04606 0.00401 0.00000 0.38053 32 A16 0.02048 -0.02966 0.00000 0.38215 33 A17 0.04607 -0.03433 -0.00001 0.38235 34 A18 0.01843 0.00417 -0.00001 0.38516 35 A19 -0.00026 0.01305 0.00000 0.38758 36 A20 0.01005 -0.00727 0.00002 0.38761 37 A21 -0.00979 -0.01117 0.00001 0.38931 38 A22 -0.02047 0.03299 0.00001 0.38940 39 A23 -0.04604 0.02467 -0.00006 0.39233 40 A24 -0.01835 -0.00421 -0.00012 0.41446 41 A25 0.10821 -0.08858 0.00005 0.45689 42 A26 0.04609 -0.02896 -0.00010 0.48599 43 A27 0.00895 -0.03271 0.000001000.00000 44 A28 0.10810 -0.09702 0.000001000.00000 45 A29 0.00908 -0.02197 0.000001000.00000 46 A30 0.04607 0.01674 0.000001000.00000 47 D1 0.16621 -0.11540 0.000001000.00000 48 D2 0.16419 -0.10311 0.000001000.00000 49 D3 -0.01379 0.04129 0.000001000.00000 50 D4 -0.01581 0.05359 0.000001000.00000 51 D5 0.05464 -0.05149 0.000001000.00000 52 D6 0.16614 -0.10111 0.000001000.00000 53 D7 -0.01384 0.02289 0.000001000.00000 54 D8 0.05266 -0.06030 0.000001000.00000 55 D9 0.16416 -0.10992 0.000001000.00000 56 D10 -0.01582 0.01407 0.000001000.00000 57 D11 0.00017 0.00861 0.000001000.00000 58 D12 0.00074 -0.00156 0.000001000.00000 59 D13 0.01199 0.00705 0.000001000.00000 60 D14 -0.01184 0.00450 0.000001000.00000 61 D15 -0.01128 -0.00566 0.000001000.00000 62 D16 -0.00003 0.00294 0.000001000.00000 63 D17 -0.00057 0.01982 0.000001000.00000 64 D18 -0.00001 0.00966 0.000001000.00000 65 D19 0.01124 0.01827 0.000001000.00000 66 D20 -0.05453 0.03887 0.000001000.00000 67 D21 -0.05256 0.05776 0.000001000.00000 68 D22 0.01384 -0.02756 0.000001000.00000 69 D23 0.01580 -0.00867 0.000001000.00000 70 D24 -0.16613 0.09403 0.000001000.00000 71 D25 -0.16417 0.11292 0.000001000.00000 72 D26 0.01372 -0.01770 0.000001000.00000 73 D27 -0.16625 0.09102 0.000001000.00000 74 D28 0.01577 -0.03580 0.000001000.00000 75 D29 -0.16421 0.07292 0.000001000.00000 76 D30 0.05461 -0.03763 0.000001000.00000 77 D31 0.05259 -0.02533 0.000001000.00000 78 D32 -0.00027 -0.00495 0.000001000.00000 79 D33 0.00057 -0.01694 0.000001000.00000 80 D34 0.01183 -0.00959 0.000001000.00000 81 D35 -0.01205 -0.00515 0.000001000.00000 82 D36 -0.01121 -0.01714 0.000001000.00000 83 D37 0.00005 -0.00979 0.000001000.00000 84 D38 -0.00081 0.01086 0.000001000.00000 85 D39 0.00004 -0.00113 0.000001000.00000 86 D40 0.01129 0.00622 0.000001000.00000 87 D41 -0.05480 0.05540 0.000001000.00000 88 D42 -0.05276 0.03730 0.000001000.00000 RFO step: Lambda0=3.143946610D-08 Lambda=-1.28538590D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01683511 RMS(Int)= 0.00011532 Iteration 2 RMS(Cart)= 0.00015129 RMS(Int)= 0.00003511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61064 -0.00007 0.00000 0.00200 0.00200 2.61263 R2 2.02945 0.00000 0.00000 0.00031 0.00031 2.02976 R3 2.03008 0.00000 0.00000 -0.00018 -0.00018 2.02990 R4 2.61057 0.00007 0.00000 0.00164 0.00165 2.61222 R5 2.03374 0.00010 0.00000 0.00173 0.00173 2.03548 R6 4.04104 0.00016 0.00000 -0.00302 -0.00302 4.03803 R7 2.02952 0.00000 0.00000 0.00004 0.00004 2.02957 R8 2.03004 0.00000 0.00000 0.00012 0.00012 2.03017 R9 2.61064 -0.00007 0.00000 0.00008 0.00008 2.61072 R10 2.03008 0.00000 0.00000 -0.00007 -0.00007 2.03001 R11 2.02944 0.00000 0.00000 0.00012 0.00012 2.02956 R12 2.61086 -0.00009 0.00000 -0.00071 -0.00070 2.61016 R13 2.03426 -0.00013 0.00000 -0.00054 -0.00054 2.03372 R14 2.02997 0.00000 0.00000 0.00021 0.00021 2.03018 R15 2.02947 0.00000 0.00000 -0.00021 -0.00021 2.02926 R16 4.04050 0.00022 0.00000 -0.00256 -0.00257 4.03793 A1 2.08881 -0.00007 0.00000 -0.00826 -0.00827 2.08054 A2 2.07377 0.00004 0.00000 0.00454 0.00455 2.07832 A3 2.00125 0.00002 0.00000 0.00046 0.00047 2.00172 A4 2.12360 0.00005 0.00000 -0.00105 -0.00113 2.12247 A5 2.05026 -0.00003 0.00000 -0.00114 -0.00113 2.04913 A6 2.05040 -0.00005 0.00000 -0.00150 -0.00149 2.04890 A7 1.80472 0.00003 0.00000 0.00209 0.00199 1.80671 A8 2.08754 -0.00004 0.00000 -0.00230 -0.00229 2.08525 A9 2.07502 0.00001 0.00000 -0.00111 -0.00110 2.07391 A10 1.76437 0.00004 0.00000 0.00031 0.00037 1.76473 A11 1.59577 -0.00008 0.00000 0.00263 0.00265 1.59842 A12 2.00096 0.00003 0.00000 0.00094 0.00093 2.00189 A13 1.80431 0.00000 0.00000 0.00236 0.00225 1.80656 A14 1.59675 -0.00006 0.00000 -0.00242 -0.00240 1.59435 A15 1.76330 0.00003 0.00000 0.00347 0.00352 1.76682 A16 2.07332 0.00002 0.00000 0.00107 0.00108 2.07439 A17 2.08881 -0.00001 0.00000 -0.00187 -0.00186 2.08695 A18 2.00161 0.00000 0.00000 -0.00100 -0.00100 2.00061 A19 2.12246 0.00012 0.00000 -0.00118 -0.00124 2.12122 A20 2.05099 -0.00006 0.00000 0.00076 0.00078 2.05177 A21 2.05121 -0.00009 0.00000 0.00135 0.00138 2.05259 A22 2.07458 -0.00004 0.00000 -0.00508 -0.00508 2.06950 A23 2.08788 0.00001 0.00000 0.00511 0.00513 2.09301 A24 2.00159 0.00000 0.00000 -0.00056 -0.00056 2.00103 A25 1.80441 0.00000 0.00000 0.00391 0.00378 1.80819 A26 1.76306 0.00008 0.00000 0.00990 0.00999 1.77305 A27 1.59670 -0.00007 0.00000 -0.00712 -0.00708 1.58962 A28 1.80482 0.00002 0.00000 0.00040 0.00028 1.80510 A29 1.59390 0.00003 0.00000 0.00524 0.00527 1.59917 A30 1.76500 0.00000 0.00000 -0.00500 -0.00494 1.76006 D1 3.07283 -0.00002 0.00000 -0.00822 -0.00828 3.06455 D2 0.30253 0.00008 0.00000 0.00325 0.00322 0.30576 D3 -0.60086 -0.00002 0.00000 -0.01474 -0.01474 -0.61560 D4 2.91203 0.00008 0.00000 -0.00327 -0.00324 2.90879 D5 -1.12723 0.00006 0.00000 -0.00596 -0.00592 -1.13315 D6 -3.06935 0.00001 0.00000 -0.00672 -0.00668 -3.07603 D7 0.60507 -0.00001 0.00000 -0.00195 -0.00194 0.60313 D8 1.64304 -0.00003 0.00000 -0.01736 -0.01735 1.62569 D9 -0.29908 -0.00008 0.00000 -0.01812 -0.01811 -0.31719 D10 -2.90785 -0.00010 0.00000 -0.01335 -0.01337 -2.92122 D11 -0.00568 0.00003 0.00000 0.02490 0.02491 0.01923 D12 2.09035 0.00004 0.00000 0.02571 0.02571 2.11606 D13 -2.17680 0.00003 0.00000 0.02456 0.02456 -2.15224 D14 2.16465 0.00001 0.00000 0.02333 0.02334 2.18799 D15 -2.02250 0.00002 0.00000 0.02415 0.02414 -1.99836 D16 -0.00647 0.00001 0.00000 0.02299 0.02299 0.01652 D17 -2.10326 0.00004 0.00000 0.02494 0.02495 -2.07831 D18 -0.00723 0.00004 0.00000 0.02575 0.02575 0.01852 D19 2.00880 0.00003 0.00000 0.02460 0.02460 2.03340 D20 1.13322 -0.00008 0.00000 -0.01363 -0.01366 1.11956 D21 -1.63850 0.00004 0.00000 -0.01677 -0.01678 -1.65528 D22 -0.59944 -0.00002 0.00000 -0.01251 -0.01252 -0.61196 D23 2.91203 0.00010 0.00000 -0.01566 -0.01563 2.89640 D24 3.07433 -0.00005 0.00000 -0.00854 -0.00858 3.06575 D25 0.30261 0.00007 0.00000 -0.01168 -0.01169 0.29092 D26 0.60140 0.00010 0.00000 -0.00685 -0.00685 0.59455 D27 -3.07174 0.00004 0.00000 -0.00813 -0.00808 -3.07982 D28 -2.91012 -0.00001 0.00000 -0.00383 -0.00385 -2.91397 D29 -0.30007 -0.00007 0.00000 -0.00510 -0.00509 -0.30516 D30 1.13195 -0.00009 0.00000 -0.01937 -0.01939 1.11255 D31 -1.63835 0.00001 0.00000 -0.00790 -0.00789 -1.64624 D32 -0.00407 -0.00003 0.00000 0.02766 0.02768 0.02361 D33 -2.10067 0.00000 0.00000 0.03138 0.03139 -2.06928 D34 2.16695 -0.00001 0.00000 0.03134 0.03136 2.19831 D35 -2.17512 0.00001 0.00000 0.03103 0.03102 -2.14411 D36 2.01146 0.00004 0.00000 0.03475 0.03473 2.04619 D37 -0.00411 0.00003 0.00000 0.03472 0.03470 0.03059 D38 2.09244 -0.00001 0.00000 0.03098 0.03098 2.12342 D39 -0.00417 0.00002 0.00000 0.03469 0.03469 0.03053 D40 -2.01973 0.00001 0.00000 0.03466 0.03466 -1.98507 D41 -1.12860 0.00006 0.00000 -0.01164 -0.01159 -1.14019 D42 1.64308 -0.00005 0.00000 -0.00861 -0.00860 1.63448 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.042331 0.001800 NO RMS Displacement 0.016824 0.001200 NO Predicted change in Energy=-6.383021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869890 2.247755 -1.407989 2 6 0 -0.577436 0.946247 -1.771281 3 6 0 -0.666355 -0.095684 -0.867233 4 6 0 0.845999 0.361052 0.571597 5 6 0 1.374567 1.553667 0.116709 6 6 0 0.614479 2.705528 0.059295 7 1 0 -0.719525 3.037211 -2.120621 8 1 0 0.051178 0.801618 -2.633911 9 1 0 2.253405 1.504742 -0.502530 10 1 0 -0.135066 2.864615 0.812323 11 1 0 1.034336 3.604390 -0.351671 12 1 0 -1.655948 2.427602 -0.698326 13 1 0 -0.373158 -1.083791 -1.169151 14 1 0 -1.432981 -0.064996 -0.115235 15 1 0 0.120981 0.384070 1.363936 16 1 0 1.443420 -0.530793 0.537407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382546 0.000000 3 C 2.413617 1.382327 0.000000 4 C 3.228418 2.803159 2.136832 0.000000 5 C 2.800723 2.782765 2.802474 1.381535 0.000000 6 C 2.136780 2.804771 3.216485 2.410938 1.381236 7 H 1.074103 2.124702 3.374735 4.106183 3.404669 8 H 2.107740 1.077128 2.107405 3.331835 3.143699 9 H 3.335701 3.152033 3.349533 2.107740 1.076201 10 H 2.418732 3.248205 3.444785 2.699679 2.116944 11 H 2.565607 3.417430 4.104717 3.377446 2.130869 12 H 1.074176 2.123402 2.715658 3.484692 3.257617 13 H 3.376831 2.127286 1.074000 2.569848 3.415284 14 H 2.708708 2.120627 1.074317 2.418059 3.249030 15 H 3.484065 3.260892 2.414161 1.074235 2.120143 16 H 4.105642 3.405224 2.571669 1.073996 2.127605 6 7 8 9 10 6 C 0.000000 7 H 2.577133 0.000000 8 H 3.345974 2.419778 0.000000 9 H 2.107988 3.715508 3.144356 0.000000 10 H 1.074327 2.995587 4.020842 3.046783 0.000000 11 H 1.073837 2.554780 3.745764 2.432574 1.808217 12 H 2.409579 1.808711 3.050344 4.021574 2.187721 13 H 4.104077 4.243575 2.424944 3.747495 4.424120 14 H 3.449399 3.762217 3.049176 4.025360 3.335801 15 H 2.708283 4.459568 4.020199 3.047430 2.554004 16 H 3.374834 4.947130 3.710918 2.425066 3.754463 11 12 13 14 15 11 H 0.000000 12 H 2.956793 0.000000 13 H 4.962697 3.767906 0.000000 14 H 4.428086 2.569582 1.808842 0.000000 15 H 3.761381 3.403884 2.969060 2.191896 0.000000 16 H 4.249418 4.459285 2.553057 2.986067 1.808029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086414 1.194119 0.168450 2 6 0 -1.392752 -0.022565 -0.412301 3 6 0 -1.049092 -1.219126 0.188506 4 6 0 1.087480 -1.192692 0.168176 5 6 0 1.389645 0.022600 -0.415261 6 6 0 1.050145 1.217876 0.187953 7 1 0 -1.307406 2.099892 -0.364872 8 1 0 -1.569594 -0.034296 -1.474748 9 1 0 1.574025 0.033766 -1.475491 10 1 0 1.070191 1.276065 1.260515 11 1 0 1.246460 2.146274 -0.314704 12 1 0 -1.117402 1.284453 1.238372 13 1 0 -1.249521 -2.143061 -0.321051 14 1 0 -1.067754 -1.284553 1.260667 15 1 0 1.124018 -1.277277 1.238452 16 1 0 1.302913 -2.102525 -0.360276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369051 3.7597637 2.3811119 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8466528961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.602766306 A.U. after 11 cycles Convg = 0.7931D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134622 -0.000577742 -0.000928232 2 6 0.000666094 0.000261905 0.001426657 3 6 -0.000172504 0.000045628 -0.001098863 4 6 -0.000074445 -0.000385410 0.000037728 5 6 0.000345729 0.000373795 0.000229489 6 6 0.000084621 0.000157675 0.000111514 7 1 0.000021428 0.000465594 0.000476228 8 1 -0.000568384 0.000037151 0.000298616 9 1 -0.000216947 -0.000043200 -0.000425610 10 1 -0.000189639 0.000196202 -0.000170553 11 1 0.000353361 -0.000143013 -0.000022758 12 1 -0.000120405 -0.000328127 -0.000163663 13 1 0.000106102 -0.000098363 0.000313708 14 1 0.000033245 0.000003372 -0.000038104 15 1 -0.000173865 0.000020057 -0.000150022 16 1 0.000040231 0.000014476 0.000103865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426657 RMS 0.000386924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000624714 RMS 0.000196141 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 20 21 22 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20035 0.00278 0.00811 0.01634 0.01859 Eigenvalues --- 0.02156 0.02520 0.03994 0.04174 0.04342 Eigenvalues --- 0.04525 0.04905 0.05411 0.05823 0.06198 Eigenvalues --- 0.06376 0.06494 0.06900 0.07094 0.07586 Eigenvalues --- 0.08163 0.09370 0.10348 0.12250 0.13524 Eigenvalues --- 0.16393 0.17845 0.23177 0.29876 0.36079 Eigenvalues --- 0.38053 0.38215 0.38235 0.38515 0.38758 Eigenvalues --- 0.38760 0.38930 0.38940 0.39178 0.41475 Eigenvalues --- 0.45716 0.485781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R1 R12 1 0.57680 -0.55556 0.22770 -0.22677 -0.22616 R4 D1 D9 D25 D2 1 0.22243 -0.11700 -0.10912 0.10751 -0.10530 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06481 -0.22677 0.00021 -0.20035 2 R2 0.00418 0.00137 -0.00030 0.00278 3 R3 0.00347 0.00206 0.00009 0.00811 4 R4 -0.06464 0.22243 0.00031 0.01634 5 R5 0.00000 -0.00402 0.00001 0.01859 6 R6 0.57959 -0.55556 0.00000 0.02156 7 R7 -0.00418 -0.00184 0.00027 0.02520 8 R8 -0.00347 -0.00364 0.00001 0.03994 9 R9 -0.06447 0.22770 -0.00033 0.04174 10 R10 -0.00347 -0.00318 -0.00021 0.04342 11 R11 -0.00418 -0.00188 0.00038 0.04525 12 R12 0.06432 -0.22616 0.00031 0.04905 13 R13 0.00000 -0.00254 -0.00021 0.05411 14 R14 0.00347 0.00367 -0.00001 0.05823 15 R15 0.00418 0.00253 0.00035 0.06198 16 R16 -0.57948 0.57680 0.00038 0.06376 17 A1 -0.04677 0.04506 0.00018 0.06494 18 A2 -0.02073 0.03755 -0.00040 0.06900 19 A3 -0.01860 -0.00510 0.00008 0.07094 20 A4 -0.00118 0.00728 -0.00013 0.07586 21 A5 -0.00907 0.00338 -0.00007 0.08163 22 A6 0.01025 -0.01363 0.00018 0.09370 23 A7 -0.10855 0.08334 -0.00001 0.10348 24 A8 0.04686 -0.03718 -0.00003 0.12250 25 A9 0.02050 -0.03127 0.00065 0.13524 26 A10 -0.04654 0.00725 -0.00064 0.16393 27 A11 -0.00859 0.02894 -0.00029 0.17845 28 A12 0.01867 0.00654 0.00046 0.23177 29 A13 -0.10788 0.09465 0.00010 0.29876 30 A14 -0.00929 0.01700 0.00032 0.36079 31 A15 -0.04604 0.00287 -0.00004 0.38053 32 A16 0.02105 -0.02912 0.00000 0.38215 33 A17 0.04595 -0.03443 -0.00006 0.38235 34 A18 0.01856 0.00370 -0.00013 0.38515 35 A19 0.00121 0.01172 0.00002 0.38758 36 A20 0.00939 -0.00683 -0.00009 0.38760 37 A21 -0.01058 -0.00981 0.00005 0.38930 38 A22 -0.02049 0.03425 -0.00003 0.38940 39 A23 -0.04612 0.02419 -0.00040 0.39178 40 A24 -0.01846 -0.00453 0.00073 0.41475 41 A25 0.10817 -0.08803 -0.00033 0.45716 42 A26 0.04658 -0.03051 -0.00015 0.48578 43 A27 0.00881 -0.03101 0.000001000.00000 44 A28 0.10810 -0.09666 0.000001000.00000 45 A29 0.00929 -0.02297 0.000001000.00000 46 A30 0.04584 0.01656 0.000001000.00000 47 D1 0.16582 -0.11700 0.000001000.00000 48 D2 0.16366 -0.10530 0.000001000.00000 49 D3 -0.01375 0.03805 0.000001000.00000 50 D4 -0.01591 0.04975 0.000001000.00000 51 D5 0.05420 -0.05135 0.000001000.00000 52 D6 0.16572 -0.10096 0.000001000.00000 53 D7 -0.01407 0.02243 0.000001000.00000 54 D8 0.05233 -0.05951 0.000001000.00000 55 D9 0.16385 -0.10912 0.000001000.00000 56 D10 -0.01594 0.01428 0.000001000.00000 57 D11 -0.00101 0.01131 0.000001000.00000 58 D12 0.00023 0.00171 0.000001000.00000 59 D13 0.01159 0.00978 0.000001000.00000 60 D14 -0.01261 0.00679 0.000001000.00000 61 D15 -0.01136 -0.00281 0.000001000.00000 62 D16 0.00000 0.00526 0.000001000.00000 63 D17 -0.00122 0.02109 0.000001000.00000 64 D18 0.00002 0.01149 0.000001000.00000 65 D19 0.01138 0.01956 0.000001000.00000 66 D20 -0.05488 0.03654 0.000001000.00000 67 D21 -0.05281 0.05382 0.000001000.00000 68 D22 0.01358 -0.03050 0.000001000.00000 69 D23 0.01565 -0.01322 0.000001000.00000 70 D24 -0.16615 0.09023 0.000001000.00000 71 D25 -0.16409 0.10751 0.000001000.00000 72 D26 0.01367 -0.01702 0.000001000.00000 73 D27 -0.16635 0.09232 0.000001000.00000 74 D28 0.01561 -0.03371 0.000001000.00000 75 D29 -0.16441 0.07564 0.000001000.00000 76 D30 0.05490 -0.03934 0.000001000.00000 77 D31 0.05274 -0.02763 0.000001000.00000 78 D32 0.00097 -0.00361 0.000001000.00000 79 D33 0.00122 -0.01616 0.000001000.00000 80 D34 0.01243 -0.00836 0.000001000.00000 81 D35 -0.01192 -0.00407 0.000001000.00000 82 D36 -0.01166 -0.01662 0.000001000.00000 83 D37 -0.00045 -0.00883 0.000001000.00000 84 D38 -0.00040 0.01211 0.000001000.00000 85 D39 -0.00015 -0.00045 0.000001000.00000 86 D40 0.01106 0.00735 0.000001000.00000 87 D41 -0.05449 0.05603 0.000001000.00000 88 D42 -0.05254 0.03934 0.000001000.00000 RFO step: Lambda0=2.250250335D-07 Lambda=-6.88696870D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01365758 RMS(Int)= 0.00007878 Iteration 2 RMS(Cart)= 0.00010167 RMS(Int)= 0.00002367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61263 -0.00043 0.00000 -0.00180 -0.00180 2.61083 R2 2.02976 0.00003 0.00000 -0.00030 -0.00030 2.02946 R3 2.02990 -0.00007 0.00000 0.00014 0.00014 2.03003 R4 2.61222 -0.00058 0.00000 -0.00170 -0.00170 2.61052 R5 2.03548 -0.00058 0.00000 -0.00147 -0.00147 2.03400 R6 4.03803 -0.00010 0.00000 0.00548 0.00548 4.04351 R7 2.02957 0.00003 0.00000 -0.00010 -0.00010 2.02946 R8 2.03017 -0.00005 0.00000 -0.00011 -0.00011 2.03006 R9 2.61072 0.00041 0.00000 -0.00026 -0.00026 2.61046 R10 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R11 2.02956 0.00001 0.00000 -0.00011 -0.00011 2.02945 R12 2.61016 -0.00002 0.00000 0.00060 0.00060 2.61076 R13 2.03372 0.00007 0.00000 0.00040 0.00040 2.03412 R14 2.03018 0.00004 0.00000 -0.00017 -0.00017 2.03002 R15 2.02926 0.00003 0.00000 0.00018 0.00018 2.02944 R16 4.03793 0.00006 0.00000 0.00382 0.00381 4.04174 A1 2.08054 0.00043 0.00000 0.00762 0.00761 2.08816 A2 2.07832 -0.00025 0.00000 -0.00400 -0.00399 2.07432 A3 2.00172 -0.00010 0.00000 -0.00025 -0.00025 2.00147 A4 2.12247 0.00062 0.00000 0.00092 0.00086 2.12333 A5 2.04913 -0.00027 0.00000 0.00107 0.00107 2.05020 A6 2.04890 -0.00026 0.00000 0.00131 0.00131 2.05021 A7 1.80671 -0.00026 0.00000 -0.00231 -0.00237 1.80434 A8 2.08525 0.00032 0.00000 0.00284 0.00284 2.08809 A9 2.07391 -0.00010 0.00000 0.00048 0.00047 2.07439 A10 1.76473 -0.00016 0.00000 -0.00063 -0.00059 1.76415 A11 1.59842 0.00016 0.00000 -0.00283 -0.00282 1.59559 A12 2.00189 -0.00009 0.00000 -0.00046 -0.00047 2.00141 A13 1.80656 -0.00002 0.00000 -0.00225 -0.00231 1.80425 A14 1.59435 -0.00007 0.00000 0.00082 0.00083 1.59519 A15 1.76682 0.00002 0.00000 -0.00278 -0.00275 1.76407 A16 2.07439 0.00005 0.00000 -0.00011 -0.00011 2.07428 A17 2.08695 -0.00003 0.00000 0.00125 0.00125 2.08821 A18 2.00061 0.00002 0.00000 0.00109 0.00109 2.00170 A19 2.12122 0.00014 0.00000 0.00195 0.00191 2.12312 A20 2.05177 -0.00004 0.00000 -0.00102 -0.00101 2.05076 A21 2.05259 -0.00014 0.00000 -0.00182 -0.00180 2.05079 A22 2.06950 0.00018 0.00000 0.00439 0.00440 2.07390 A23 2.09301 -0.00018 0.00000 -0.00466 -0.00464 2.08837 A24 2.00103 0.00002 0.00000 0.00060 0.00060 2.00163 A25 1.80819 -0.00014 0.00000 -0.00343 -0.00352 1.80467 A26 1.77305 -0.00039 0.00000 -0.00918 -0.00912 1.76393 A27 1.58962 0.00034 0.00000 0.00570 0.00572 1.59534 A28 1.80510 -0.00018 0.00000 -0.00045 -0.00053 1.80456 A29 1.59917 -0.00010 0.00000 -0.00421 -0.00418 1.59499 A30 1.76006 0.00024 0.00000 0.00435 0.00440 1.76446 D1 3.06455 -0.00008 0.00000 0.00744 0.00740 3.07195 D2 0.30576 -0.00028 0.00000 -0.00250 -0.00252 0.30324 D3 -0.61560 0.00005 0.00000 0.01417 0.01418 -0.60142 D4 2.90879 -0.00015 0.00000 0.00424 0.00426 2.91305 D5 -1.13315 -0.00019 0.00000 0.00302 0.00305 -1.13010 D6 -3.07603 0.00004 0.00000 0.00406 0.00409 -3.07195 D7 0.60313 -0.00019 0.00000 -0.00157 -0.00157 0.60156 D8 1.62569 0.00001 0.00000 0.01291 0.01292 1.63861 D9 -0.31719 0.00024 0.00000 0.01394 0.01395 -0.30324 D10 -2.92122 0.00001 0.00000 0.00832 0.00830 -2.91292 D11 0.01923 -0.00015 0.00000 -0.01930 -0.01929 -0.00006 D12 2.11606 -0.00012 0.00000 -0.01955 -0.01955 2.09651 D13 -2.15224 -0.00012 0.00000 -0.01858 -0.01858 -2.17081 D14 2.18799 0.00003 0.00000 -0.01736 -0.01736 2.17064 D15 -1.99836 0.00006 0.00000 -0.01761 -0.01762 -2.01598 D16 0.01652 0.00006 0.00000 -0.01664 -0.01664 -0.00012 D17 -2.07831 -0.00004 0.00000 -0.01857 -0.01856 -2.09688 D18 0.01852 -0.00001 0.00000 -0.01882 -0.01882 -0.00031 D19 2.03340 -0.00001 0.00000 -0.01785 -0.01785 2.01556 D20 1.11956 0.00002 0.00000 0.01096 0.01094 1.13050 D21 -1.65528 0.00015 0.00000 0.01410 0.01409 -1.64119 D22 -0.61196 0.00010 0.00000 0.01137 0.01137 -0.60059 D23 2.89640 0.00023 0.00000 0.01450 0.01452 2.91091 D24 3.06575 0.00002 0.00000 0.00651 0.00649 3.07223 D25 0.29092 0.00015 0.00000 0.00964 0.00964 0.30055 D26 0.59455 -0.00006 0.00000 0.00555 0.00555 0.60010 D27 -3.07982 0.00001 0.00000 0.00646 0.00649 -3.07333 D28 -2.91397 -0.00018 0.00000 0.00258 0.00256 -2.91141 D29 -0.30516 -0.00010 0.00000 0.00349 0.00350 -0.30166 D30 1.11255 0.00029 0.00000 0.01757 0.01756 1.13011 D31 -1.64624 0.00008 0.00000 0.00763 0.00764 -1.63860 D32 0.02361 0.00014 0.00000 -0.02325 -0.02324 0.00038 D33 -2.06928 0.00001 0.00000 -0.02652 -0.02651 -2.09579 D34 2.19831 -0.00002 0.00000 -0.02673 -0.02671 2.17160 D35 -2.14411 -0.00011 0.00000 -0.02632 -0.02633 -2.17044 D36 2.04619 -0.00025 0.00000 -0.02959 -0.02961 2.01658 D37 0.03059 -0.00028 0.00000 -0.02980 -0.02981 0.00078 D38 2.12342 -0.00005 0.00000 -0.02631 -0.02631 2.09711 D39 0.03053 -0.00018 0.00000 -0.02959 -0.02959 0.00094 D40 -1.98507 -0.00021 0.00000 -0.02979 -0.02979 -2.01486 D41 -1.14019 0.00010 0.00000 0.00935 0.00938 -1.13081 D42 1.63448 -0.00001 0.00000 0.00638 0.00639 1.64087 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.036311 0.001800 NO RMS Displacement 0.013669 0.001200 NO Predicted change in Energy=-3.478074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876843 2.245217 -1.400329 2 6 0 -0.574091 0.949047 -1.770582 3 6 0 -0.661111 -0.099728 -0.875681 4 6 0 0.838909 0.363995 0.578058 5 6 0 1.374137 1.551269 0.117439 6 6 0 0.622335 2.708566 0.053023 7 1 0 -0.736621 3.044935 -2.103281 8 1 0 0.052255 0.813172 -2.635308 9 1 0 2.251314 1.493146 -0.503725 10 1 0 -0.124132 2.883830 0.805392 11 1 0 1.051339 3.598083 -0.368936 12 1 0 -1.660045 2.410110 -0.683801 13 1 0 -0.356775 -1.083806 -1.179533 14 1 0 -1.431066 -0.079690 -0.126812 15 1 0 0.105956 0.395804 1.362761 16 1 0 1.432445 -0.530715 0.554633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381594 0.000000 3 C 2.412585 1.381430 0.000000 4 C 3.224410 2.802671 2.139733 0.000000 5 C 2.802159 2.779008 2.802555 1.381397 0.000000 6 C 2.138798 2.802298 3.224320 2.412381 1.381554 7 H 1.073942 2.128344 3.376627 4.106009 3.408508 8 H 2.106929 1.076348 2.106791 3.338609 3.141620 9 H 3.339892 3.143865 3.340333 2.107161 1.076413 10 H 2.416527 3.252919 3.466406 2.707157 2.119860 11 H 2.571362 3.409402 4.106469 3.376574 2.128428 12 H 1.074248 2.120163 2.708131 3.467513 3.253590 13 H 3.376629 2.128158 1.073944 2.571948 3.409078 14 H 2.708173 2.120067 1.074261 2.417951 3.254051 15 H 3.467116 3.253672 2.417554 1.074239 2.119955 16 H 4.106153 3.409180 2.571872 1.073936 2.128191 6 7 8 9 10 6 C 0.000000 7 H 2.570904 0.000000 8 H 3.338358 2.426138 0.000000 9 H 2.107318 3.727517 3.137176 0.000000 10 H 1.074239 2.976822 4.019596 3.048038 0.000000 11 H 1.073934 2.551612 3.726975 2.426699 1.808573 12 H 2.416866 1.808490 3.048043 4.021440 2.191148 13 H 4.106086 4.247834 2.425925 3.728207 4.442543 14 H 3.467443 3.761909 3.047950 4.021915 3.370389 15 H 2.707569 4.443116 4.020154 3.048031 2.560054 16 H 3.376512 4.955262 3.726484 2.426249 3.760975 11 12 13 14 15 11 H 0.000000 12 H 2.976915 0.000000 13 H 4.955799 3.761876 0.000000 14 H 4.443756 2.561595 1.808472 0.000000 15 H 3.761265 3.371143 2.977688 2.192569 0.000000 16 H 4.247964 4.443609 2.552362 2.977832 1.808613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069358 1.206396 0.178228 2 6 0 -1.389606 0.000044 -0.414189 3 6 0 -1.069953 -1.206189 0.178410 4 6 0 1.069781 -1.206260 0.178446 5 6 0 1.389402 -0.000087 -0.414217 6 6 0 1.069440 1.206121 0.178555 7 1 0 -1.275291 2.124031 -0.340316 8 1 0 -1.567444 -0.000020 -1.475744 9 1 0 1.569732 -0.000062 -1.475416 10 1 0 1.095272 1.279682 1.249961 11 1 0 1.276321 2.124009 -0.339149 12 1 0 -1.095876 1.280968 1.249556 13 1 0 -1.276333 -2.123803 -0.339999 14 1 0 -1.096610 -1.280627 1.249757 15 1 0 1.095959 -1.280372 1.249806 16 1 0 1.276029 -2.123955 -0.339855 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355391 3.7599733 2.3809932 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8496711346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.602801646 A.U. after 11 cycles Convg = 0.9566D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069988 0.000031102 -0.000028790 2 6 -0.000180182 -0.000038367 0.000050121 3 6 -0.000089283 -0.000034488 -0.000182700 4 6 0.000146295 0.000031719 -0.000040677 5 6 0.000141425 0.000058115 0.000385678 6 6 -0.000006575 -0.000038491 -0.000092238 7 1 -0.000020777 -0.000018437 -0.000027214 8 1 0.000051134 0.000015664 0.000032935 9 1 -0.000158265 -0.000034234 -0.000110725 10 1 0.000009830 0.000024378 0.000012420 11 1 0.000020519 -0.000006108 0.000004013 12 1 -0.000014315 -0.000019001 -0.000013445 13 1 0.000014640 0.000003506 -0.000002034 14 1 0.000041451 0.000030660 0.000030531 15 1 -0.000036321 -0.000011098 -0.000036160 16 1 0.000010436 0.000005081 0.000018286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385678 RMS 0.000084773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128963 RMS 0.000034219 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 21 22 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19883 0.00260 0.00945 0.01722 0.01793 Eigenvalues --- 0.02108 0.02396 0.04024 0.04133 0.04386 Eigenvalues --- 0.04581 0.04987 0.05419 0.05835 0.06237 Eigenvalues --- 0.06389 0.06477 0.06928 0.07117 0.07607 Eigenvalues --- 0.08190 0.09378 0.10253 0.12269 0.12989 Eigenvalues --- 0.16017 0.17713 0.22778 0.29876 0.36057 Eigenvalues --- 0.38053 0.38215 0.38234 0.38514 0.38758 Eigenvalues --- 0.38761 0.38929 0.38940 0.39149 0.41486 Eigenvalues --- 0.45750 0.485351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R1 1 0.57925 -0.55183 0.22751 -0.22622 -0.22612 R4 D1 D25 D9 D2 1 0.22272 -0.11800 0.10997 -0.10968 -0.10829 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 -0.22612 -0.00006 -0.19883 2 R2 0.00418 0.00132 -0.00001 0.00260 3 R3 0.00347 0.00200 -0.00001 0.00945 4 R4 -0.06458 0.22272 -0.00006 0.01722 5 R5 0.00000 -0.00347 0.00001 0.01793 6 R6 0.57954 -0.55183 -0.00005 0.02108 7 R7 -0.00417 -0.00186 0.00003 0.02396 8 R8 -0.00347 -0.00376 -0.00001 0.04024 9 R9 -0.06457 0.22751 -0.00001 0.04133 10 R10 -0.00347 -0.00320 0.00002 0.04386 11 R11 -0.00417 -0.00202 -0.00001 0.04581 12 R12 0.06459 -0.22622 -0.00001 0.04987 13 R13 0.00000 -0.00193 0.00000 0.05419 14 R14 0.00347 0.00370 -0.00002 0.05835 15 R15 0.00418 0.00244 0.00001 0.06237 16 R16 -0.57934 0.57925 -0.00001 0.06389 17 A1 -0.04604 0.04389 -0.00001 0.06477 18 A2 -0.02048 0.03876 0.00001 0.06928 19 A3 -0.01838 -0.00443 0.00000 0.07117 20 A4 0.00000 0.00448 0.00000 0.07607 21 A5 -0.00986 0.00478 0.00000 0.08190 22 A6 0.00989 -0.01166 0.00000 0.09378 23 A7 -0.10826 0.08206 -0.00006 0.10253 24 A8 0.04607 -0.03778 -0.00001 0.12269 25 A9 0.02047 -0.02982 0.00017 0.12989 26 A10 -0.04611 0.00683 0.00013 0.16017 27 A11 -0.00890 0.02775 -0.00006 0.17713 28 A12 0.01839 0.00792 0.00017 0.22778 29 A13 -0.10827 0.09431 -0.00001 0.29876 30 A14 -0.00890 0.01568 -0.00004 0.36057 31 A15 -0.04608 0.00062 0.00000 0.38053 32 A16 0.02043 -0.02860 0.00001 0.38215 33 A17 0.04601 -0.03277 -0.00001 0.38234 34 A18 0.01837 0.00399 -0.00001 0.38514 35 A19 0.00003 0.01203 0.00000 0.38758 36 A20 0.00990 -0.00777 0.00000 0.38761 37 A21 -0.00992 -0.01016 0.00001 0.38929 38 A22 -0.02045 0.03409 0.00000 0.38940 39 A23 -0.04610 0.02514 -0.00006 0.39149 40 A24 -0.01838 -0.00440 0.00000 0.41486 41 A25 0.10813 -0.08924 0.00000 0.45750 42 A26 0.04611 -0.03137 -0.00008 0.48535 43 A27 0.00902 -0.03213 0.000001000.00000 44 A28 0.10810 -0.09747 0.000001000.00000 45 A29 0.00910 -0.02228 0.000001000.00000 46 A30 0.04609 0.01483 0.000001000.00000 47 D1 0.16628 -0.11800 0.000001000.00000 48 D2 0.16419 -0.10829 0.000001000.00000 49 D3 -0.01369 0.04152 0.000001000.00000 50 D4 -0.01579 0.05123 0.000001000.00000 51 D5 0.05449 -0.05511 0.000001000.00000 52 D6 0.16607 -0.10331 0.000001000.00000 53 D7 -0.01393 0.01699 0.000001000.00000 54 D8 0.05257 -0.06148 0.000001000.00000 55 D9 0.16415 -0.10968 0.000001000.00000 56 D10 -0.01585 0.01062 0.000001000.00000 57 D11 -0.00003 0.01216 0.000001000.00000 58 D12 0.00069 0.00259 0.000001000.00000 59 D13 0.01195 0.01034 0.000001000.00000 60 D14 -0.01197 0.00620 0.000001000.00000 61 D15 -0.01126 -0.00337 0.000001000.00000 62 D16 0.00001 0.00437 0.000001000.00000 63 D17 -0.00071 0.02150 0.000001000.00000 64 D18 0.00000 0.01193 0.000001000.00000 65 D19 0.01127 0.01968 0.000001000.00000 66 D20 -0.05448 0.03825 0.000001000.00000 67 D21 -0.05254 0.05850 0.000001000.00000 68 D22 0.01392 -0.02719 0.000001000.00000 69 D23 0.01586 -0.00694 0.000001000.00000 70 D24 -0.16606 0.08972 0.000001000.00000 71 D25 -0.16413 0.10997 0.000001000.00000 72 D26 0.01368 -0.02041 0.000001000.00000 73 D27 -0.16630 0.09102 0.000001000.00000 74 D28 0.01575 -0.04018 0.000001000.00000 75 D29 -0.16424 0.07125 0.000001000.00000 76 D30 0.05477 -0.03710 0.000001000.00000 77 D31 0.05268 -0.02739 0.000001000.00000 78 D32 -0.00002 -0.00207 0.000001000.00000 79 D33 0.00070 -0.01495 0.000001000.00000 80 D34 0.01194 -0.00712 0.000001000.00000 81 D35 -0.01195 -0.00154 0.000001000.00000 82 D36 -0.01123 -0.01442 0.000001000.00000 83 D37 0.00000 -0.00659 0.000001000.00000 84 D38 -0.00071 0.01411 0.000001000.00000 85 D39 0.00001 0.00124 0.000001000.00000 86 D40 0.01124 0.00907 0.000001000.00000 87 D41 -0.05480 0.05290 0.000001000.00000 88 D42 -0.05273 0.03313 0.000001000.00000 RFO step: Lambda0=2.104444630D-08 Lambda=-9.53700556D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064707 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61083 -0.00002 0.00000 -0.00010 -0.00010 2.61073 R2 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02944 R3 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R4 2.61052 -0.00007 0.00000 -0.00007 -0.00007 2.61046 R5 2.03400 0.00000 0.00000 0.00004 0.00004 2.03405 R6 4.04351 0.00013 0.00000 0.00093 0.00093 4.04444 R7 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R8 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03004 R9 2.61046 -0.00006 0.00000 -0.00005 -0.00005 2.61042 R10 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R11 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02943 R12 2.61076 -0.00001 0.00000 -0.00001 -0.00001 2.61075 R13 2.03412 -0.00006 0.00000 -0.00009 -0.00009 2.03403 R14 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R15 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R16 4.04174 0.00006 0.00000 0.00108 0.00108 4.04283 A1 2.08816 -0.00002 0.00000 0.00007 0.00007 2.08823 A2 2.07432 0.00000 0.00000 -0.00003 -0.00003 2.07429 A3 2.00147 0.00001 0.00000 0.00012 0.00012 2.00158 A4 2.12333 0.00008 0.00000 0.00026 0.00026 2.12359 A5 2.05020 -0.00005 0.00000 -0.00030 -0.00030 2.04990 A6 2.05021 -0.00005 0.00000 -0.00021 -0.00021 2.05000 A7 1.80434 -0.00001 0.00000 -0.00016 -0.00016 1.80419 A8 2.08809 0.00000 0.00000 0.00011 0.00011 2.08820 A9 2.07439 0.00001 0.00000 0.00000 0.00000 2.07439 A10 1.76415 0.00001 0.00000 0.00007 0.00007 1.76422 A11 1.59559 -0.00004 0.00000 -0.00044 -0.00044 1.59515 A12 2.00141 0.00001 0.00000 0.00016 0.00016 2.00157 A13 1.80425 -0.00001 0.00000 -0.00011 -0.00011 1.80414 A14 1.59519 -0.00003 0.00000 -0.00027 -0.00027 1.59492 A15 1.76407 0.00002 0.00000 -0.00006 -0.00006 1.76400 A16 2.07428 0.00001 0.00000 0.00006 0.00006 2.07434 A17 2.08821 0.00000 0.00000 0.00010 0.00010 2.08830 A18 2.00170 0.00000 0.00000 0.00007 0.00007 2.00177 A19 2.12312 0.00008 0.00000 0.00029 0.00029 2.12341 A20 2.05076 -0.00005 0.00000 -0.00029 -0.00029 2.05048 A21 2.05079 -0.00006 0.00000 -0.00041 -0.00041 2.05038 A22 2.07390 0.00001 0.00000 0.00019 0.00019 2.07409 A23 2.08837 -0.00002 0.00000 -0.00024 -0.00024 2.08813 A24 2.00163 0.00000 0.00000 -0.00001 -0.00001 2.00162 A25 1.80467 0.00000 0.00000 -0.00030 -0.00030 1.80437 A26 1.76393 0.00003 0.00000 -0.00016 -0.00016 1.76377 A27 1.59534 0.00001 0.00000 0.00019 0.00019 1.59553 A28 1.80456 0.00001 0.00000 -0.00003 -0.00003 1.80453 A29 1.59499 0.00001 0.00000 0.00005 0.00005 1.59504 A30 1.76446 0.00001 0.00000 0.00013 0.00013 1.76459 D1 3.07195 0.00000 0.00000 0.00036 0.00036 3.07231 D2 0.30324 0.00003 0.00000 0.00116 0.00116 0.30440 D3 -0.60142 -0.00004 0.00000 0.00070 0.00070 -0.60072 D4 2.91305 0.00000 0.00000 0.00150 0.00150 2.91455 D5 -1.13010 0.00003 0.00000 -0.00001 -0.00001 -1.13011 D6 -3.07195 0.00003 0.00000 -0.00004 -0.00004 -3.07199 D7 0.60156 -0.00001 0.00000 -0.00063 -0.00063 0.60093 D8 1.63861 -0.00001 0.00000 -0.00083 -0.00083 1.63778 D9 -0.30324 -0.00001 0.00000 -0.00086 -0.00086 -0.30410 D10 -2.91292 -0.00005 0.00000 -0.00145 -0.00145 -2.91437 D11 -0.00006 0.00001 0.00000 -0.00069 -0.00069 -0.00075 D12 2.09651 0.00000 0.00000 -0.00072 -0.00072 2.09579 D13 -2.17081 0.00000 0.00000 -0.00072 -0.00072 -2.17153 D14 2.17064 0.00000 0.00000 -0.00060 -0.00060 2.17004 D15 -2.01598 0.00000 0.00000 -0.00064 -0.00064 -2.01661 D16 -0.00012 0.00000 0.00000 -0.00063 -0.00063 -0.00075 D17 -2.09688 0.00001 0.00000 -0.00053 -0.00053 -2.09741 D18 -0.00031 0.00001 0.00000 -0.00057 -0.00057 -0.00087 D19 2.01556 0.00000 0.00000 -0.00056 -0.00056 2.01499 D20 1.13050 -0.00006 0.00000 0.00033 0.00033 1.13083 D21 -1.64119 0.00004 0.00000 0.00165 0.00165 -1.63953 D22 -0.60059 -0.00002 0.00000 0.00070 0.00070 -0.59989 D23 2.91091 0.00008 0.00000 0.00202 0.00202 2.91294 D24 3.07223 -0.00004 0.00000 0.00022 0.00022 3.07245 D25 0.30055 0.00006 0.00000 0.00154 0.00154 0.30209 D26 0.60010 0.00006 0.00000 0.00053 0.00053 0.60063 D27 -3.07333 0.00004 0.00000 0.00039 0.00039 -3.07294 D28 -2.91141 -0.00003 0.00000 -0.00076 -0.00076 -2.91218 D29 -0.30166 -0.00006 0.00000 -0.00090 -0.00090 -0.30256 D30 1.13011 -0.00003 0.00000 0.00073 0.00073 1.13084 D31 -1.63860 0.00000 0.00000 0.00154 0.00154 -1.63707 D32 0.00038 0.00000 0.00000 -0.00090 -0.00090 -0.00053 D33 -2.09579 -0.00001 0.00000 -0.00111 -0.00111 -2.09690 D34 2.17160 -0.00001 0.00000 -0.00112 -0.00112 2.17048 D35 -2.17044 0.00001 0.00000 -0.00079 -0.00079 -2.17123 D36 2.01658 0.00000 0.00000 -0.00100 -0.00100 2.01558 D37 0.00078 0.00000 0.00000 -0.00101 -0.00101 -0.00023 D38 2.09711 0.00000 0.00000 -0.00094 -0.00094 2.09617 D39 0.00094 -0.00001 0.00000 -0.00114 -0.00114 -0.00020 D40 -2.01486 -0.00001 0.00000 -0.00115 -0.00115 -2.01601 D41 -1.13081 0.00005 0.00000 0.00042 0.00042 -1.13039 D42 1.64087 -0.00005 0.00000 -0.00087 -0.00087 1.64000 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001916 0.001800 NO RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-4.663479D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877373 2.245128 -1.400198 2 6 0 -0.574136 0.949153 -1.770533 3 6 0 -0.661053 -0.099988 -0.876107 4 6 0 0.838793 0.364056 0.578434 5 6 0 1.374119 1.551206 0.117681 6 6 0 0.622733 2.708749 0.052952 7 1 0 -0.737476 3.044996 -2.103030 8 1 0 0.053200 0.813928 -2.634672 9 1 0 2.250534 1.492558 -0.504427 10 1 0 -0.123457 2.884844 0.805413 11 1 0 1.052184 3.597807 -0.369531 12 1 0 -1.660436 2.409612 -0.683418 13 1 0 -0.356339 -1.083873 -1.180166 14 1 0 -1.430870 -0.080240 -0.127105 15 1 0 0.105341 0.396007 1.362658 16 1 0 1.432244 -0.530711 0.555367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381539 0.000000 3 C 2.412682 1.381394 0.000000 4 C 3.224692 2.802918 2.140225 0.000000 5 C 2.802624 2.779121 2.802853 1.381373 0.000000 6 C 2.139371 2.802458 3.224944 2.412550 1.381549 7 H 1.073934 2.128331 3.376700 4.106375 3.409077 8 H 2.106709 1.076370 2.106645 3.338202 3.140678 9 H 3.339546 3.142781 3.339414 2.106921 1.076365 10 H 2.417094 3.253537 3.467815 2.707733 2.119976 11 H 2.572005 3.409265 4.106761 3.376584 2.128284 12 H 1.074252 2.120096 2.708134 3.467379 3.253790 13 H 3.376705 2.128183 1.073933 2.572452 3.409183 14 H 2.708220 2.120023 1.074249 2.417965 3.254151 15 H 3.466749 3.253389 2.417735 1.074235 2.119965 16 H 4.106561 3.409599 2.572262 1.073929 2.128221 6 7 8 9 10 6 C 0.000000 7 H 2.571282 0.000000 8 H 3.337370 2.426000 0.000000 9 H 2.107019 3.727439 3.134766 0.000000 10 H 1.074246 2.976862 4.019214 3.047946 0.000000 11 H 1.073939 2.552157 3.725428 2.426172 1.808575 12 H 2.417557 1.808554 3.047975 4.021034 2.191977 13 H 4.106476 4.247882 2.425894 3.726983 4.443812 14 H 3.468165 3.761938 3.047933 4.021045 3.372038 15 H 2.707730 4.442801 4.019456 3.047997 2.560699 16 H 3.376660 4.955849 3.726415 2.426187 3.761482 11 12 13 14 15 11 H 0.000000 12 H 2.978026 0.000000 13 H 4.955723 3.761897 0.000000 14 H 4.444363 2.561552 1.808545 0.000000 15 H 3.761451 3.370312 2.978111 2.192293 0.000000 16 H 4.247887 4.443508 2.552859 2.977602 1.808645 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069287 1.206676 0.178605 2 6 0 -1.389577 0.000576 -0.414173 3 6 0 -1.070638 -1.206005 0.178018 4 6 0 1.069587 -1.206590 0.178796 5 6 0 1.389544 -0.000631 -0.414064 6 6 0 1.070083 1.205960 0.178186 7 1 0 -1.275041 2.124515 -0.339635 8 1 0 -1.566168 0.000960 -1.475959 9 1 0 1.568598 -0.000921 -1.475431 10 1 0 1.096361 1.280299 1.249535 11 1 0 1.277115 2.123400 -0.340262 12 1 0 -1.095616 1.280817 1.249972 13 1 0 -1.277130 -2.123367 -0.340770 14 1 0 -1.097208 -1.280735 1.249335 15 1 0 1.095085 -1.280400 1.250189 16 1 0 1.275728 -2.124487 -0.339177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352034 3.7592316 2.3805833 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8397425803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802267 A.U. after 10 cycles Convg = 0.2623D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084946 0.000054973 0.000042364 2 6 -0.000051651 -0.000057345 0.000031504 3 6 -0.000088907 0.000007122 -0.000127460 4 6 0.000114207 0.000051327 -0.000028203 5 6 0.000062639 0.000004648 0.000258608 6 6 -0.000046848 -0.000024345 -0.000074066 7 1 -0.000009277 -0.000014597 -0.000018747 8 1 -0.000012861 -0.000005195 -0.000002831 9 1 -0.000069944 -0.000028261 -0.000068131 10 1 0.000004967 0.000014190 0.000005049 11 1 -0.000001004 -0.000003312 -0.000006822 12 1 -0.000017067 -0.000006186 -0.000017464 13 1 0.000025013 0.000005227 0.000003097 14 1 0.000014853 0.000008561 0.000012293 15 1 -0.000013154 -0.000008214 -0.000011108 16 1 0.000004087 0.000001406 0.000001917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258608 RMS 0.000056342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101264 RMS 0.000022106 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 21 22 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19753 0.00292 0.00961 0.01703 0.01799 Eigenvalues --- 0.02146 0.02396 0.04037 0.04135 0.04437 Eigenvalues --- 0.04652 0.05092 0.05442 0.05834 0.06276 Eigenvalues --- 0.06407 0.06480 0.06941 0.07153 0.07630 Eigenvalues --- 0.08180 0.09390 0.10122 0.12256 0.12349 Eigenvalues --- 0.15721 0.17672 0.22445 0.29857 0.36051 Eigenvalues --- 0.38053 0.38215 0.38234 0.38512 0.38758 Eigenvalues --- 0.38761 0.38928 0.38940 0.39119 0.41493 Eigenvalues --- 0.45782 0.484861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R12 R1 1 0.56513 -0.56505 0.22836 -0.22656 -0.22501 R4 D2 D1 D6 A28 1 0.22370 -0.12755 -0.12176 -0.10340 -0.09791 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 -0.22501 -0.00011 -0.19753 2 R2 0.00418 0.00152 0.00000 0.00292 3 R3 0.00347 0.00192 -0.00001 0.00961 4 R4 -0.06458 0.22370 0.00004 0.01703 5 R5 0.00000 -0.00358 -0.00001 0.01799 6 R6 0.57954 -0.56505 0.00000 0.02146 7 R7 -0.00417 -0.00151 -0.00001 0.02396 8 R8 -0.00347 -0.00373 0.00000 0.04037 9 R9 -0.06457 0.22836 0.00000 0.04135 10 R10 -0.00347 -0.00307 0.00002 0.04437 11 R11 -0.00417 -0.00198 -0.00001 0.04652 12 R12 0.06460 -0.22656 -0.00002 0.05092 13 R13 0.00000 -0.00123 0.00000 0.05442 14 R14 0.00347 0.00354 -0.00001 0.05834 15 R15 0.00418 0.00229 0.00001 0.06276 16 R16 -0.57936 0.56513 0.00000 0.06407 17 A1 -0.04601 0.04210 0.00000 0.06480 18 A2 -0.02046 0.03887 0.00001 0.06941 19 A3 -0.01837 -0.00508 -0.00001 0.07153 20 A4 0.00004 0.00091 -0.00001 0.07630 21 A5 -0.00988 0.00924 0.00000 0.08180 22 A6 0.00986 -0.00771 -0.00001 0.09390 23 A7 -0.10825 0.08295 -0.00004 0.10122 24 A8 0.04604 -0.04095 -0.00003 0.12256 25 A9 0.02044 -0.02753 0.00008 0.12349 26 A10 -0.04610 0.00544 -0.00008 0.15721 27 A11 -0.00891 0.03287 -0.00002 0.17672 28 A12 0.01836 0.00674 0.00008 0.22445 29 A13 -0.10827 0.09516 -0.00003 0.29857 30 A14 -0.00888 0.01953 0.00000 0.36051 31 A15 -0.04608 -0.00111 0.00000 0.38053 32 A16 0.02038 -0.02994 0.00000 0.38215 33 A17 0.04601 -0.03194 0.00000 0.38234 34 A18 0.01834 0.00301 -0.00001 0.38512 35 A19 -0.00001 0.00700 0.00000 0.38758 36 A20 0.00991 -0.00435 0.00000 0.38761 37 A21 -0.00988 -0.00445 0.00001 0.38928 38 A22 -0.02047 0.03282 0.00000 0.38940 39 A23 -0.04610 0.02935 -0.00002 0.39119 40 A24 -0.01839 -0.00445 0.00000 0.41493 41 A25 0.10814 -0.08666 0.00001 0.45782 42 A26 0.04611 -0.02874 -0.00005 0.48486 43 A27 0.00900 -0.03289 0.000001000.00000 44 A28 0.10811 -0.09791 0.000001000.00000 45 A29 0.00907 -0.02152 0.000001000.00000 46 A30 0.04612 0.00858 0.000001000.00000 47 D1 0.16628 -0.12176 0.000001000.00000 48 D2 0.16419 -0.12755 0.000001000.00000 49 D3 -0.01371 0.03286 0.000001000.00000 50 D4 -0.01580 0.02707 0.000001000.00000 51 D5 0.05451 -0.05782 0.000001000.00000 52 D6 0.16610 -0.10340 0.000001000.00000 53 D7 -0.01392 0.02164 0.000001000.00000 54 D8 0.05257 -0.04857 0.000001000.00000 55 D9 0.16417 -0.09416 0.000001000.00000 56 D10 -0.01585 0.03089 0.000001000.00000 57 D11 0.00001 0.02162 0.000001000.00000 58 D12 0.00072 0.01187 0.000001000.00000 59 D13 0.01198 0.01928 0.000001000.00000 60 D14 -0.01196 0.01193 0.000001000.00000 61 D15 -0.01125 0.00218 0.000001000.00000 62 D16 0.00001 0.00959 0.000001000.00000 63 D17 -0.00070 0.02701 0.000001000.00000 64 D18 0.00000 0.01726 0.000001000.00000 65 D19 0.01126 0.02467 0.000001000.00000 66 D20 -0.05447 0.03615 0.000001000.00000 67 D21 -0.05253 0.04264 0.000001000.00000 68 D22 0.01393 -0.03394 0.000001000.00000 69 D23 0.01587 -0.02745 0.000001000.00000 70 D24 -0.16607 0.08647 0.000001000.00000 71 D25 -0.16413 0.09296 0.000001000.00000 72 D26 0.01370 -0.02906 0.000001000.00000 73 D27 -0.16628 0.08824 0.000001000.00000 74 D28 0.01576 -0.03553 0.000001000.00000 75 D29 -0.16422 0.08177 0.000001000.00000 76 D30 0.05474 -0.04509 0.000001000.00000 77 D31 0.05266 -0.05088 0.000001000.00000 78 D32 -0.00005 0.01160 0.000001000.00000 79 D33 0.00068 -0.00009 0.000001000.00000 80 D34 0.01192 0.00837 0.000001000.00000 81 D35 -0.01195 0.01191 0.000001000.00000 82 D36 -0.01122 0.00023 0.000001000.00000 83 D37 0.00002 0.00869 0.000001000.00000 84 D38 -0.00072 0.02811 0.000001000.00000 85 D39 0.00001 0.01642 0.000001000.00000 86 D40 0.01125 0.02488 0.000001000.00000 87 D41 -0.05478 0.04405 0.000001000.00000 88 D42 -0.05271 0.03759 0.000001000.00000 RFO step: Lambda0=6.413200428D-08 Lambda=-3.01007341D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023969 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61073 0.00001 0.00000 -0.00010 -0.00010 2.61063 R2 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R3 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R4 2.61046 -0.00006 0.00000 0.00002 0.00002 2.61047 R5 2.03405 0.00000 0.00000 0.00002 0.00002 2.03407 R6 4.04444 0.00010 0.00000 0.00017 0.00017 4.04461 R7 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R8 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R9 2.61042 -0.00007 0.00000 0.00004 0.00004 2.61045 R10 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R11 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R12 2.61075 0.00002 0.00000 -0.00010 -0.00010 2.61065 R13 2.03403 -0.00002 0.00000 -0.00005 -0.00005 2.03398 R14 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R15 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R16 4.04283 -0.00001 0.00000 0.00081 0.00081 4.04363 A1 2.08823 -0.00002 0.00000 0.00003 0.00003 2.08826 A2 2.07429 0.00000 0.00000 0.00002 0.00002 2.07431 A3 2.00158 0.00000 0.00000 0.00004 0.00004 2.00162 A4 2.12359 0.00003 0.00000 0.00007 0.00007 2.12367 A5 2.04990 -0.00001 0.00000 -0.00005 -0.00005 2.04984 A6 2.05000 -0.00002 0.00000 -0.00007 -0.00007 2.04993 A7 1.80419 0.00000 0.00000 0.00002 0.00002 1.80421 A8 2.08820 -0.00001 0.00000 0.00006 0.00006 2.08826 A9 2.07439 0.00001 0.00000 -0.00002 -0.00002 2.07436 A10 1.76422 0.00000 0.00000 -0.00006 -0.00006 1.76416 A11 1.59515 -0.00002 0.00000 -0.00023 -0.00023 1.59492 A12 2.00157 0.00001 0.00000 0.00010 0.00010 2.00167 A13 1.80414 0.00000 0.00000 0.00002 0.00002 1.80416 A14 1.59492 -0.00002 0.00000 -0.00007 -0.00007 1.59485 A15 1.76400 0.00001 0.00000 0.00006 0.00006 1.76406 A16 2.07434 0.00000 0.00000 0.00005 0.00005 2.07439 A17 2.08830 0.00000 0.00000 -0.00007 -0.00007 2.08823 A18 2.00177 0.00000 0.00000 0.00001 0.00001 2.00178 A19 2.12341 0.00004 0.00000 0.00020 0.00020 2.12361 A20 2.05048 -0.00004 0.00000 -0.00029 -0.00029 2.05019 A21 2.05038 -0.00002 0.00000 -0.00026 -0.00026 2.05012 A22 2.07409 0.00000 0.00000 0.00022 0.00022 2.07430 A23 2.08813 0.00000 0.00000 -0.00009 -0.00009 2.08804 A24 2.00162 0.00000 0.00000 0.00000 0.00000 2.00162 A25 1.80437 0.00001 0.00000 -0.00007 -0.00007 1.80431 A26 1.76377 0.00002 0.00000 -0.00004 -0.00004 1.76374 A27 1.59553 0.00000 0.00000 -0.00007 -0.00007 1.59546 A28 1.80453 0.00001 0.00000 -0.00012 -0.00012 1.80441 A29 1.59504 0.00000 0.00000 0.00008 0.00008 1.59513 A30 1.76459 -0.00001 0.00000 -0.00020 -0.00020 1.76440 D1 3.07231 0.00000 0.00000 -0.00008 -0.00008 3.07223 D2 0.30440 0.00001 0.00000 0.00008 0.00008 0.30448 D3 -0.60072 -0.00003 0.00000 0.00012 0.00012 -0.60060 D4 2.91455 -0.00002 0.00000 0.00027 0.00027 2.91483 D5 -1.13011 0.00002 0.00000 -0.00011 -0.00011 -1.13021 D6 -3.07199 0.00003 0.00000 -0.00007 -0.00007 -3.07206 D7 0.60093 0.00000 0.00000 -0.00038 -0.00038 0.60055 D8 1.63778 0.00001 0.00000 -0.00026 -0.00026 1.63752 D9 -0.30410 0.00002 0.00000 -0.00022 -0.00022 -0.30432 D10 -2.91437 -0.00001 0.00000 -0.00053 -0.00053 -2.91490 D11 -0.00075 0.00001 0.00000 0.00014 0.00014 -0.00061 D12 2.09579 0.00001 0.00000 0.00018 0.00018 2.09596 D13 -2.17153 0.00001 0.00000 0.00018 0.00018 -2.17135 D14 2.17004 0.00000 0.00000 0.00019 0.00019 2.17023 D15 -2.01661 0.00000 0.00000 0.00022 0.00022 -2.01639 D16 -0.00075 0.00000 0.00000 0.00023 0.00023 -0.00052 D17 -2.09741 0.00001 0.00000 0.00023 0.00023 -2.09718 D18 -0.00087 0.00000 0.00000 0.00026 0.00026 -0.00061 D19 2.01499 0.00000 0.00000 0.00027 0.00027 2.01526 D20 1.13083 -0.00004 0.00000 -0.00006 -0.00006 1.13077 D21 -1.63953 0.00002 0.00000 0.00105 0.00105 -1.63849 D22 -0.59989 -0.00002 0.00000 -0.00001 -0.00001 -0.59989 D23 2.91294 0.00004 0.00000 0.00109 0.00109 2.91403 D24 3.07245 -0.00003 0.00000 0.00000 0.00000 3.07245 D25 0.30209 0.00003 0.00000 0.00110 0.00110 0.30319 D26 0.60063 0.00004 0.00000 0.00017 0.00017 0.60080 D27 -3.07294 0.00003 0.00000 0.00044 0.00044 -3.07250 D28 -2.91218 -0.00002 0.00000 -0.00094 -0.00094 -2.91311 D29 -0.30256 -0.00003 0.00000 -0.00067 -0.00067 -0.30323 D30 1.13084 -0.00002 0.00000 0.00000 0.00000 1.13084 D31 -1.63707 -0.00001 0.00000 0.00016 0.00016 -1.63691 D32 -0.00053 0.00000 0.00000 -0.00003 -0.00003 -0.00055 D33 -2.09690 -0.00001 0.00000 -0.00026 -0.00026 -2.09716 D34 2.17048 0.00000 0.00000 -0.00026 -0.00026 2.17022 D35 -2.17123 0.00001 0.00000 -0.00002 -0.00002 -2.17125 D36 2.01558 0.00000 0.00000 -0.00025 -0.00025 2.01534 D37 -0.00023 0.00000 0.00000 -0.00025 -0.00025 -0.00047 D38 2.09617 0.00000 0.00000 -0.00004 -0.00004 2.09613 D39 -0.00020 -0.00001 0.00000 -0.00027 -0.00027 -0.00047 D40 -2.01601 0.00000 0.00000 -0.00027 -0.00027 -2.01628 D41 -1.13039 0.00003 0.00000 0.00007 0.00007 -1.13032 D42 1.64000 -0.00004 0.00000 -0.00104 -0.00104 1.63896 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001230 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.184367D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 1.5089 1.3161 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1402 1.5529 3.2259 -DE/DX = 0.0001 ! ! R7 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 1.5089 1.3161 -DE/DX = -0.0001 ! ! R10 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1394 3.2259 1.5529 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6467 121.8593 112.752 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8481 121.8234 112.858 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6823 116.317 107.7106 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6728 124.8184 124.8184 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4504 119.6678 115.5068 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4563 115.5058 119.6668 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3722 100.0 64.12 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6452 112.7494 121.8597 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8535 112.8571 121.8229 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0823 111.19 98.0619 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3954 112.3094 108.8276 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6816 107.7102 116.3172 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3694 100.0 64.117 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3819 112.3064 108.8333 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.07 111.1888 98.0634 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8509 112.858 121.8234 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6508 112.752 121.8593 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.693 107.7106 116.317 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6625 124.8184 124.8184 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4837 115.5068 119.6678 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4783 119.6668 115.5058 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8364 121.8229 112.8571 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6411 121.8597 112.7494 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6844 116.3172 107.7102 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.383 64.117 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0567 98.0634 111.1888 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.4169 108.8333 112.3064 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3919 64.12 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3892 108.8276 112.3094 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.1038 98.0619 111.19 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0304 179.1001 -127.1804 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4409 0.1791 53.8559 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4188 -1.0844 -4.8514 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9917 179.9946 176.1849 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7504 -114.6654 -95.8724 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0118 127.1745 -179.0971 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4308 4.8488 1.0821 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8379 64.2959 83.0512 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4235 -53.8643 -0.1735 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9809 -176.1899 -179.9942 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0429 0.0 0.0003 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.0797 119.9131 116.9853 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.4197 -119.3101 -121.5877 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3341 119.3076 121.589 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5434 -120.7793 -121.4261 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.0428 -0.0025 0.001 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1725 -119.9133 -116.9866 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.05 -0.0002 -0.0016 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4506 120.7766 121.4254 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7917 114.6597 95.8754 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.9384 -64.304 -83.0457 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.3709 -4.8514 -1.0844 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.899 176.1849 179.9946 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0385 -127.1804 179.1001 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3084 53.8559 0.1791 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4134 1.0821 4.8488 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0664 -179.0971 127.1745 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.8554 -179.9942 -176.1899 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3352 -0.1735 -53.8643 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7925 95.8754 114.6597 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.797 -83.0457 -64.304 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.0303 0.0003 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1435 -116.9866 -119.9133 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3591 121.589 119.3076 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.4024 -121.5877 -119.3101 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4844 121.4254 120.7766 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -0.013 0.001 -0.0025 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1017 116.9853 119.9131 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -0.0115 -0.0016 -0.0002 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5089 -121.4261 -120.7793 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7663 -95.8724 -114.6654 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.9649 83.0512 64.2959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877373 2.245128 -1.400198 2 6 0 -0.574136 0.949153 -1.770533 3 6 0 -0.661053 -0.099988 -0.876107 4 6 0 0.838793 0.364056 0.578434 5 6 0 1.374119 1.551206 0.117681 6 6 0 0.622733 2.708749 0.052952 7 1 0 -0.737476 3.044996 -2.103030 8 1 0 0.053200 0.813928 -2.634672 9 1 0 2.250534 1.492558 -0.504427 10 1 0 -0.123457 2.884844 0.805413 11 1 0 1.052184 3.597807 -0.369531 12 1 0 -1.660436 2.409612 -0.683418 13 1 0 -0.356339 -1.083873 -1.180166 14 1 0 -1.430870 -0.080240 -0.127105 15 1 0 0.105341 0.396007 1.362658 16 1 0 1.432244 -0.530711 0.555367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381539 0.000000 3 C 2.412682 1.381394 0.000000 4 C 3.224692 2.802918 2.140225 0.000000 5 C 2.802624 2.779121 2.802853 1.381373 0.000000 6 C 2.139371 2.802458 3.224944 2.412550 1.381549 7 H 1.073934 2.128331 3.376700 4.106375 3.409077 8 H 2.106709 1.076370 2.106645 3.338202 3.140678 9 H 3.339546 3.142781 3.339414 2.106921 1.076365 10 H 2.417094 3.253537 3.467815 2.707733 2.119976 11 H 2.572005 3.409265 4.106761 3.376584 2.128284 12 H 1.074252 2.120096 2.708134 3.467379 3.253790 13 H 3.376705 2.128183 1.073933 2.572452 3.409183 14 H 2.708220 2.120023 1.074249 2.417965 3.254151 15 H 3.466749 3.253389 2.417735 1.074235 2.119965 16 H 4.106561 3.409599 2.572262 1.073929 2.128221 6 7 8 9 10 6 C 0.000000 7 H 2.571282 0.000000 8 H 3.337370 2.426000 0.000000 9 H 2.107019 3.727439 3.134766 0.000000 10 H 1.074246 2.976862 4.019214 3.047946 0.000000 11 H 1.073939 2.552157 3.725428 2.426172 1.808575 12 H 2.417557 1.808554 3.047975 4.021034 2.191977 13 H 4.106476 4.247882 2.425894 3.726983 4.443812 14 H 3.468165 3.761938 3.047933 4.021045 3.372038 15 H 2.707730 4.442801 4.019456 3.047997 2.560699 16 H 3.376660 4.955849 3.726415 2.426187 3.761482 11 12 13 14 15 11 H 0.000000 12 H 2.978026 0.000000 13 H 4.955723 3.761897 0.000000 14 H 4.444363 2.561552 1.808545 0.000000 15 H 3.761451 3.370312 2.978111 2.192293 0.000000 16 H 4.247887 4.443508 2.552859 2.977602 1.808645 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069287 1.206676 0.178605 2 6 0 -1.389577 0.000576 -0.414173 3 6 0 -1.070638 -1.206005 0.178018 4 6 0 1.069587 -1.206590 0.178796 5 6 0 1.389544 -0.000631 -0.414064 6 6 0 1.070083 1.205960 0.178186 7 1 0 -1.275041 2.124515 -0.339635 8 1 0 -1.566168 0.000960 -1.475959 9 1 0 1.568598 -0.000921 -1.475431 10 1 0 1.096361 1.280299 1.249535 11 1 0 1.277115 2.123400 -0.340262 12 1 0 -1.095616 1.280817 1.249972 13 1 0 -1.277130 -2.123367 -0.340770 14 1 0 -1.097208 -1.280735 1.249335 15 1 0 1.095085 -1.280400 1.250189 16 1 0 1.275728 -2.124487 -0.339177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352034 3.7592316 2.3805833 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16862 -11.16834 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09240 -1.03908 -0.94467 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66474 -0.62739 -0.61202 Alpha occ. eigenvalues -- -0.56345 -0.54063 -0.52294 -0.50441 -0.48520 Alpha occ. eigenvalues -- -0.47665 -0.31350 -0.29208 Alpha virt. eigenvalues -- 0.14561 0.17073 0.26441 0.28739 0.30579 Alpha virt. eigenvalues -- 0.31837 0.34069 0.35701 0.37638 0.38691 Alpha virt. eigenvalues -- 0.38926 0.42538 0.43024 0.48108 0.53552 Alpha virt. eigenvalues -- 0.59317 0.63302 0.84108 0.87174 0.96821 Alpha virt. eigenvalues -- 0.96902 0.98628 1.00496 1.01014 1.07033 Alpha virt. eigenvalues -- 1.08308 1.09472 1.12984 1.16181 1.18655 Alpha virt. eigenvalues -- 1.25686 1.25791 1.31742 1.32589 1.32652 Alpha virt. eigenvalues -- 1.36833 1.37298 1.37364 1.40837 1.41343 Alpha virt. eigenvalues -- 1.43859 1.46682 1.47399 1.61234 1.78612 Alpha virt. eigenvalues -- 1.84867 1.86671 1.97389 2.11098 2.63458 Alpha virt. eigenvalues -- 2.69614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342297 0.439044 -0.105848 -0.020009 -0.033042 0.081378 2 C 0.439044 5.282068 0.439459 -0.033002 -0.086132 -0.033059 3 C -0.105848 0.439459 5.342166 0.080865 -0.032990 -0.020007 4 C -0.020009 -0.033002 0.080865 5.342097 0.439436 -0.105884 5 C -0.033042 -0.086132 -0.032990 0.439436 5.282252 0.438991 6 C 0.081378 -0.033059 -0.020007 -0.105884 0.438991 5.342329 7 H 0.392448 -0.044200 0.003247 0.000120 0.000417 -0.009527 8 H -0.043470 0.407755 -0.043461 0.000475 -0.000291 0.000475 9 H 0.000473 -0.000299 0.000471 -0.043385 0.407746 -0.043389 10 H -0.016329 -0.000077 0.000333 0.000915 -0.054330 0.395222 11 H -0.009501 0.000419 0.000120 0.003247 -0.044213 0.392453 12 H 0.395181 -0.054302 0.000910 0.000333 -0.000070 -0.016307 13 H 0.003247 -0.044222 0.392467 -0.009472 0.000415 0.000120 14 H 0.000904 -0.054314 0.395197 -0.016263 -0.000074 0.000332 15 H 0.000332 -0.000081 -0.016283 0.395251 -0.054335 0.000914 16 H 0.000120 0.000418 -0.009469 0.392462 -0.044221 0.003246 7 8 9 10 11 12 1 C 0.392448 -0.043470 0.000473 -0.016329 -0.009501 0.395181 2 C -0.044200 0.407755 -0.000299 -0.000077 0.000419 -0.054302 3 C 0.003247 -0.043461 0.000471 0.000333 0.000120 0.000910 4 C 0.000120 0.000475 -0.043385 0.000915 0.003247 0.000333 5 C 0.000417 -0.000291 0.407746 -0.054330 -0.044213 -0.000070 6 C -0.009527 0.000475 -0.043389 0.395222 0.392453 -0.016307 7 H 0.468314 -0.002367 -0.000007 0.000227 -0.000082 -0.023483 8 H -0.002367 0.469748 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469521 0.002370 -0.002363 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477412 -0.023477 -0.001580 11 H -0.000082 -0.000007 -0.002363 -0.023477 0.468346 0.000228 12 H -0.023483 0.002374 -0.000006 -0.001580 0.000228 0.477457 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002370 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002363 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000904 0.000332 0.000120 2 C -0.044222 -0.054314 -0.000081 0.000418 3 C 0.392467 0.395197 -0.016283 -0.009469 4 C -0.009472 -0.016263 0.395251 0.392462 5 C 0.000415 -0.000074 -0.054335 -0.044221 6 C 0.000120 0.000332 0.000914 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002370 -0.002363 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468330 -0.023496 0.000226 -0.000081 14 H -0.023496 0.477448 -0.001576 0.000225 15 H 0.000226 -0.001576 0.477371 -0.023476 16 H -0.000081 0.000225 -0.023476 0.468295 Mulliken atomic charges: 1 1 C -0.427227 2 C -0.219474 3 C -0.427177 4 C -0.427188 5 C -0.219560 6 C -0.427287 7 H 0.214984 8 H 0.208743 9 H 0.208833 10 H 0.217679 11 H 0.214922 12 H 0.217621 13 H 0.214934 14 H 0.217604 15 H 0.217650 16 H 0.214943 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005378 2 C -0.010731 3 C 0.005361 4 C 0.005405 5 C -0.010727 6 C 0.005313 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0020 Y= 0.0001 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8205 YY= -35.7162 ZZ= -36.1426 XY= 0.0037 XZ= -0.0050 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9274 YY= 3.1769 ZZ= 2.7505 XY= 0.0037 XZ= -0.0050 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0195 YYY= -0.0035 ZZZ= 1.4124 XYY= 0.0007 XXY= 0.0013 XXZ= -2.2523 XZZ= 0.0044 YZZ= -0.0006 YYZ= -1.4200 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0950 YYYY= -307.7298 ZZZZ= -89.1501 XXXY= 0.0277 XXXZ= -0.0380 YYYX= 0.0070 YYYZ= -0.0019 ZZZX= -0.0108 ZZZY= -0.0016 XXYY= -116.4533 XXZZ= -75.9816 YYZZ= -68.2351 XXYZ= -0.0009 YYXZ= -0.0029 ZZXY= 0.0038 N-N= 2.288397425803D+02 E-N=-9.960254507423D+02 KE= 2.312136730436D+02 1|1|UNPC-CHWS-LAP17|FTS|RHF|3-21G|C6H10|NFS08|15-Feb-2011|0||# opt=(ca lcfc,qst2,noeigen) freq hf/3-21g geom=connectivity||QST2_boat2||0,1|C, -0.8773734091,2.245127609,-1.4001977021|C,-0.5741357596,0.9491533481,- 1.7705325675|C,-0.6610533094,-0.0999879274,-0.8761072453|C,0.838793041 9,0.3640560059,0.5784336271|C,1.3741189644,1.5512056861,0.1176813276|C ,0.6227326554,2.708749351,0.0529520889|H,-0.7374760258,3.0449961907,-2 .1030304179|H,0.0531996603,0.8139284483,-2.6346722885|H,2.2505338998,1 .4925580143,-0.5044269655|H,-0.1234571793,2.8848436941,0.8054127025|H, 1.0521843364,3.5978069288,-0.3695312401|H,-1.6604362916,2.4096124803,- 0.683417641|H,-0.3563386768,-1.0838729383,-1.180166138|H,-1.4308699312 ,-0.0802400053,-0.1271051596|H,0.1053405444,0.3960069984,1.3626581553| H,1.4322435934,-0.5307114534,0.5553667549||Version=IA32W-G09RevB.01|St ate=1-A|HF=-231.6028023|RMSD=2.623e-009|RMSF=5.634e-005|Dipole=-0.0435 464,0.0059274,0.0441909|Quadrupole=-1.1198862,2.0412876,-0.9214014,-1. 0067966,-3.066888,-1.0179153|PG=C01 [X(C6H10)]||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 9 minutes 31.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 17:10:34 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ---------- QST2_boat2 ---------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\nfs08\Y3 Computational\Module3\Part1\Cope\boat2_QST2.chk Charge = 0 Multiplicity = 1 C,0,-0.8773734091,2.245127609,-1.4001977021 C,0,-0.5741357596,0.9491533481,-1.7705325675 C,0,-0.6610533094,-0.0999879274,-0.8761072453 C,0,0.8387930419,0.3640560059,0.5784336271 C,0,1.3741189644,1.5512056861,0.1176813276 C,0,0.6227326554,2.708749351,0.0529520889 H,0,-0.7374760258,3.0449961907,-2.1030304179 H,0,0.0531996603,0.8139284483,-2.6346722885 H,0,2.2505338998,1.4925580143,-0.5044269655 H,0,-0.1234571793,2.8848436941,0.8054127025 H,0,1.0521843364,3.5978069288,-0.3695312401 H,0,-1.6604362916,2.4096124803,-0.683417641 H,0,-0.3563386768,-1.0838729383,-1.180166138 H,0,-1.4308699312,-0.0802400053,-0.1271051596 H,0,0.1053405444,0.3960069984,1.3626581553 H,0,1.4322435934,-0.5307114534,0.5553667549 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1402 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1394 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6467 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8481 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6823 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6728 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4504 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4563 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3722 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6452 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8535 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0823 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3954 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6816 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3694 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3819 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.07 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8509 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6508 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.693 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6625 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4837 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4783 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8364 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6411 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6844 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.383 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0567 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.4169 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3919 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3892 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.1038 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0304 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4409 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4188 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9917 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7504 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0118 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4308 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8379 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4235 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9809 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.0429 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.0797 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.4197 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3341 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.5434 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) -0.0428 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1725 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) -0.05 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4506 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7917 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.9384 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.3709 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.899 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0385 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.3084 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4134 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0664 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.8554 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.3352 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7925 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.797 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) -0.0303 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1435 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3591 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.4024 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4844 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) -0.013 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1017 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) -0.0115 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.5089 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7663 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.9649 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877373 2.245128 -1.400198 2 6 0 -0.574136 0.949153 -1.770533 3 6 0 -0.661053 -0.099988 -0.876107 4 6 0 0.838793 0.364056 0.578434 5 6 0 1.374119 1.551206 0.117681 6 6 0 0.622733 2.708749 0.052952 7 1 0 -0.737476 3.044996 -2.103030 8 1 0 0.053200 0.813928 -2.634672 9 1 0 2.250534 1.492558 -0.504427 10 1 0 -0.123457 2.884844 0.805413 11 1 0 1.052184 3.597807 -0.369531 12 1 0 -1.660436 2.409612 -0.683418 13 1 0 -0.356339 -1.083873 -1.180166 14 1 0 -1.430870 -0.080240 -0.127105 15 1 0 0.105341 0.396007 1.362658 16 1 0 1.432244 -0.530711 0.555367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381539 0.000000 3 C 2.412682 1.381394 0.000000 4 C 3.224692 2.802918 2.140225 0.000000 5 C 2.802624 2.779121 2.802853 1.381373 0.000000 6 C 2.139371 2.802458 3.224944 2.412550 1.381549 7 H 1.073934 2.128331 3.376700 4.106375 3.409077 8 H 2.106709 1.076370 2.106645 3.338202 3.140678 9 H 3.339546 3.142781 3.339414 2.106921 1.076365 10 H 2.417094 3.253537 3.467815 2.707733 2.119976 11 H 2.572005 3.409265 4.106761 3.376584 2.128284 12 H 1.074252 2.120096 2.708134 3.467379 3.253790 13 H 3.376705 2.128183 1.073933 2.572452 3.409183 14 H 2.708220 2.120023 1.074249 2.417965 3.254151 15 H 3.466749 3.253389 2.417735 1.074235 2.119965 16 H 4.106561 3.409599 2.572262 1.073929 2.128221 6 7 8 9 10 6 C 0.000000 7 H 2.571282 0.000000 8 H 3.337370 2.426000 0.000000 9 H 2.107019 3.727439 3.134766 0.000000 10 H 1.074246 2.976862 4.019214 3.047946 0.000000 11 H 1.073939 2.552157 3.725428 2.426172 1.808575 12 H 2.417557 1.808554 3.047975 4.021034 2.191977 13 H 4.106476 4.247882 2.425894 3.726983 4.443812 14 H 3.468165 3.761938 3.047933 4.021045 3.372038 15 H 2.707730 4.442801 4.019456 3.047997 2.560699 16 H 3.376660 4.955849 3.726415 2.426187 3.761482 11 12 13 14 15 11 H 0.000000 12 H 2.978026 0.000000 13 H 4.955723 3.761897 0.000000 14 H 4.444363 2.561552 1.808545 0.000000 15 H 3.761451 3.370312 2.978111 2.192293 0.000000 16 H 4.247887 4.443508 2.552859 2.977602 1.808645 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069287 1.206676 0.178605 2 6 0 -1.389577 0.000576 -0.414173 3 6 0 -1.070638 -1.206005 0.178018 4 6 0 1.069587 -1.206590 0.178796 5 6 0 1.389544 -0.000631 -0.414064 6 6 0 1.070083 1.205960 0.178186 7 1 0 -1.275041 2.124515 -0.339635 8 1 0 -1.566168 0.000960 -1.475959 9 1 0 1.568598 -0.000921 -1.475431 10 1 0 1.096361 1.280299 1.249535 11 1 0 1.277115 2.123400 -0.340262 12 1 0 -1.095616 1.280817 1.249972 13 1 0 -1.277130 -2.123367 -0.340770 14 1 0 -1.097208 -1.280735 1.249335 15 1 0 1.095085 -1.280400 1.250189 16 1 0 1.275728 -2.124487 -0.339177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352034 3.7592316 2.3805833 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8397425803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\nfs08\Y3 Computational\Module3\Part1\Cope\boat2_QST2.chk 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802267 A.U. after 1 cycles Convg = 0.3095D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.22D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.57D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.39D-11 2.65D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.41D-12 3.32D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.90D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16862 -11.16834 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09240 -1.03908 -0.94467 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66474 -0.62739 -0.61202 Alpha occ. eigenvalues -- -0.56345 -0.54063 -0.52294 -0.50441 -0.48520 Alpha occ. eigenvalues -- -0.47665 -0.31350 -0.29208 Alpha virt. eigenvalues -- 0.14561 0.17073 0.26441 0.28739 0.30579 Alpha virt. eigenvalues -- 0.31837 0.34069 0.35701 0.37638 0.38691 Alpha virt. eigenvalues -- 0.38926 0.42538 0.43024 0.48108 0.53552 Alpha virt. eigenvalues -- 0.59317 0.63302 0.84108 0.87174 0.96821 Alpha virt. eigenvalues -- 0.96902 0.98628 1.00496 1.01014 1.07033 Alpha virt. eigenvalues -- 1.08308 1.09472 1.12984 1.16181 1.18655 Alpha virt. eigenvalues -- 1.25686 1.25791 1.31742 1.32589 1.32652 Alpha virt. eigenvalues -- 1.36833 1.37298 1.37364 1.40837 1.41343 Alpha virt. eigenvalues -- 1.43859 1.46682 1.47399 1.61234 1.78612 Alpha virt. eigenvalues -- 1.84867 1.86671 1.97389 2.11098 2.63458 Alpha virt. eigenvalues -- 2.69614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342297 0.439044 -0.105848 -0.020009 -0.033042 0.081378 2 C 0.439044 5.282068 0.439459 -0.033002 -0.086132 -0.033059 3 C -0.105848 0.439459 5.342166 0.080865 -0.032990 -0.020007 4 C -0.020009 -0.033002 0.080865 5.342097 0.439436 -0.105884 5 C -0.033042 -0.086132 -0.032990 0.439436 5.282252 0.438991 6 C 0.081378 -0.033059 -0.020007 -0.105884 0.438991 5.342329 7 H 0.392448 -0.044200 0.003247 0.000120 0.000417 -0.009527 8 H -0.043470 0.407755 -0.043461 0.000475 -0.000291 0.000475 9 H 0.000473 -0.000299 0.000471 -0.043385 0.407746 -0.043389 10 H -0.016329 -0.000077 0.000333 0.000915 -0.054330 0.395222 11 H -0.009501 0.000419 0.000120 0.003247 -0.044213 0.392453 12 H 0.395181 -0.054302 0.000910 0.000333 -0.000070 -0.016307 13 H 0.003247 -0.044222 0.392467 -0.009472 0.000415 0.000120 14 H 0.000904 -0.054314 0.395197 -0.016263 -0.000074 0.000332 15 H 0.000332 -0.000081 -0.016283 0.395251 -0.054335 0.000914 16 H 0.000120 0.000418 -0.009469 0.392462 -0.044221 0.003246 7 8 9 10 11 12 1 C 0.392448 -0.043470 0.000473 -0.016329 -0.009501 0.395181 2 C -0.044200 0.407755 -0.000299 -0.000077 0.000419 -0.054302 3 C 0.003247 -0.043461 0.000471 0.000333 0.000120 0.000910 4 C 0.000120 0.000475 -0.043385 0.000915 0.003247 0.000333 5 C 0.000417 -0.000291 0.407746 -0.054330 -0.044213 -0.000070 6 C -0.009527 0.000475 -0.043389 0.395222 0.392453 -0.016307 7 H 0.468314 -0.002367 -0.000007 0.000227 -0.000082 -0.023483 8 H -0.002367 0.469748 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469521 0.002370 -0.002363 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477412 -0.023477 -0.001580 11 H -0.000082 -0.000007 -0.002363 -0.023477 0.468346 0.000228 12 H -0.023483 0.002374 -0.000006 -0.001580 0.000228 0.477457 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002370 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002363 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000904 0.000332 0.000120 2 C -0.044222 -0.054314 -0.000081 0.000418 3 C 0.392467 0.395197 -0.016283 -0.009469 4 C -0.009472 -0.016263 0.395251 0.392462 5 C 0.000415 -0.000074 -0.054335 -0.044221 6 C 0.000120 0.000332 0.000914 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002370 -0.002363 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468330 -0.023496 0.000226 -0.000081 14 H -0.023496 0.477448 -0.001576 0.000225 15 H 0.000226 -0.001576 0.477371 -0.023476 16 H -0.000081 0.000225 -0.023476 0.468295 Mulliken atomic charges: 1 1 C -0.427227 2 C -0.219474 3 C -0.427177 4 C -0.427188 5 C -0.219560 6 C -0.427287 7 H 0.214984 8 H 0.208743 9 H 0.208833 10 H 0.217679 11 H 0.214922 12 H 0.217621 13 H 0.214934 14 H 0.217604 15 H 0.217650 16 H 0.214943 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005378 2 C -0.010731 3 C 0.005361 4 C 0.005405 5 C -0.010727 6 C 0.005313 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064570 2 C -0.169083 3 C 0.064426 4 C 0.064111 5 C -0.168745 6 C 0.064287 7 H 0.004926 8 H 0.022913 9 H 0.022961 10 H 0.003671 11 H 0.004859 12 H 0.003633 13 H 0.004967 14 H 0.003700 15 H 0.003759 16 H 0.005045 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073129 2 C -0.146170 3 C 0.073093 4 C 0.072915 5 C -0.145783 6 C 0.072818 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0020 Y= 0.0001 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8205 YY= -35.7162 ZZ= -36.1426 XY= 0.0037 XZ= -0.0050 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9274 YY= 3.1769 ZZ= 2.7505 XY= 0.0037 XZ= -0.0050 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0195 YYY= -0.0035 ZZZ= 1.4124 XYY= 0.0007 XXY= 0.0013 XXZ= -2.2523 XZZ= 0.0044 YZZ= -0.0006 YYZ= -1.4200 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0950 YYYY= -307.7298 ZZZZ= -89.1501 XXXY= 0.0277 XXXZ= -0.0380 YYYX= 0.0070 YYYZ= -0.0019 ZZZX= -0.0108 ZZZY= -0.0016 XXYY= -116.4533 XXZZ= -75.9816 YYZZ= -68.2351 XXYZ= -0.0009 YYXZ= -0.0029 ZZXY= 0.0038 N-N= 2.288397425803D+02 E-N=-9.960254506878D+02 KE= 2.312136730262D+02 Exact polarizability: 63.737 0.007 74.234 -0.007 -0.010 50.333 Approx polarizability: 59.542 0.008 74.155 -0.007 -0.015 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.2659 -4.5755 -1.7945 0.0004 0.0006 0.0008 Low frequencies --- 4.9612 155.3496 382.1960 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.2659 155.3494 382.1960 Red. masses -- 8.4508 2.2248 5.3923 Frc consts -- 3.5154 0.0316 0.4641 IR Inten -- 1.6158 0.0000 0.0606 Raman Activ -- 27.0481 0.1941 42.0671 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.28 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.2651 441.9593 459.3989 Red. masses -- 4.5464 2.1409 2.1531 Frc consts -- 0.4185 0.2464 0.2677 IR Inten -- 0.0002 12.1948 0.0065 Raman Activ -- 21.0797 18.1873 1.7873 Depolar (P) -- 0.7500 0.7500 0.1191 Depolar (U) -- 0.8571 0.8571 0.2129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 2 6 0.00 0.14 0.00 0.16 0.00 -0.01 0.13 0.00 -0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.04 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.11 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.04 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.15 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.46 0.00 -0.18 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.48 0.00 -0.17 10 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.18 -0.19 0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.13 12 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 -0.17 -0.22 0.06 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.15 14 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.17 0.22 0.06 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.19 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.13 7 8 9 A A A Frequencies -- 459.9128 494.3513 858.5554 Red. masses -- 1.7184 1.8142 1.4370 Frc consts -- 0.2142 0.2612 0.6241 IR Inten -- 2.7854 0.0415 0.1285 Raman Activ -- 0.6342 8.1978 5.1410 Depolar (P) -- 0.7451 0.1992 0.7301 Depolar (U) -- 0.8539 0.3323 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.03 -0.05 0.08 -0.02 0.00 0.03 -0.01 2 6 -0.03 0.00 -0.12 0.10 0.00 0.08 0.13 0.00 0.00 3 6 0.02 0.09 0.03 -0.05 -0.08 -0.02 0.00 -0.03 -0.01 4 6 0.01 -0.09 -0.03 0.05 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.02 0.00 0.12 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 0.01 0.09 -0.03 0.05 0.09 -0.02 0.00 0.04 -0.01 7 1 -0.03 0.04 0.27 0.01 -0.03 -0.25 -0.38 0.03 0.12 8 1 -0.15 0.00 -0.09 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 -0.11 0.00 0.10 -0.32 0.00 0.04 0.23 0.00 0.07 10 1 0.08 0.37 -0.05 0.12 0.32 -0.04 -0.21 -0.08 0.00 11 1 -0.03 -0.04 -0.28 -0.01 -0.03 -0.25 0.38 0.03 0.13 12 1 0.10 -0.36 0.05 -0.12 0.32 -0.04 0.21 -0.08 0.00 13 1 -0.04 -0.04 0.27 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 1 0.09 0.36 0.05 -0.12 -0.32 -0.04 0.21 0.08 0.00 15 1 0.08 -0.37 -0.05 0.12 -0.32 -0.04 -0.21 0.08 -0.01 16 1 -0.03 0.04 -0.28 -0.01 0.03 -0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.4522 872.1307 886.0970 Red. masses -- 1.2604 1.4578 1.0882 Frc consts -- 0.5562 0.6533 0.5034 IR Inten -- 15.9228 71.8819 7.3961 Raman Activ -- 1.1366 6.2342 0.6227 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.38 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.02 11 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 12 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.19 -0.18 -0.02 13 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.01 15 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.02 16 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2653 1085.2394 1105.8185 Red. masses -- 1.2296 1.0422 1.8278 Frc consts -- 0.6976 0.7232 1.3169 IR Inten -- 0.0002 0.0001 2.6402 Raman Activ -- 0.7792 3.8331 7.1372 Depolar (P) -- 0.7500 0.7500 0.0477 Depolar (U) -- 0.8571 0.8571 0.0911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2916 1131.1203 1160.6942 Red. masses -- 1.0766 1.9131 1.2597 Frc consts -- 0.7947 1.4421 0.9999 IR Inten -- 0.2041 26.4522 0.1542 Raman Activ -- 0.0001 0.1140 19.3156 Depolar (P) -- 0.4039 0.7500 0.3201 Depolar (U) -- 0.5754 0.8571 0.4849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 0.35 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.12 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.08 0.13 0.00 0.00 10 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.16 -0.15 0.05 -0.32 0.27 0.35 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5278 1188.2165 1198.1933 Red. masses -- 1.2212 1.2188 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.4856 0.0002 0.0025 Raman Activ -- 2.9808 5.4155 6.9306 Depolar (P) -- 0.7499 0.1489 0.7500 Depolar (U) -- 0.8571 0.2592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 13 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.37 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.37 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.5396 1396.3840 1403.1555 Red. masses -- 1.2706 1.4485 2.0929 Frc consts -- 1.1116 1.6641 2.4278 IR Inten -- 20.3819 3.5298 2.1011 Raman Activ -- 3.2422 7.0481 2.6133 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 7 1 -0.14 0.05 0.10 -0.11 -0.08 -0.06 0.15 0.07 0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 10 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 11 1 -0.14 -0.05 -0.10 0.11 -0.08 -0.06 0.15 -0.07 -0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.06 -0.42 -0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 14 1 -0.44 0.06 0.01 0.23 -0.19 0.05 -0.06 0.41 -0.07 15 1 -0.44 -0.06 -0.01 -0.23 -0.19 0.05 -0.06 -0.41 0.07 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 25 26 27 A A A Frequencies -- 1417.7177 1423.3893 1582.9191 Red. masses -- 1.8757 1.3470 1.3356 Frc consts -- 2.2213 1.6079 1.9717 IR Inten -- 0.1057 0.0002 10.4221 Raman Activ -- 9.9414 8.8515 0.0175 Depolar (P) -- 0.0498 0.7500 0.7467 Depolar (U) -- 0.0949 0.8571 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.05 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.02 0.00 0.16 0.00 0.63 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 11 1 -0.11 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.39 -0.06 -0.03 -0.19 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.03 -0.20 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.02 0.20 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7092 1671.4390 1687.0282 Red. masses -- 1.1985 1.2690 1.4657 Frc consts -- 1.8070 2.0888 2.4578 IR Inten -- 0.0000 0.5769 1.1378 Raman Activ -- 9.3463 3.5452 21.7977 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.01 0.09 0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.03 -0.01 -0.09 -0.01 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.05 -0.01 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.05 -0.01 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.01 -0.09 -0.01 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.01 0.09 0.04 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.05 -0.13 -0.38 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.22 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.22 -0.01 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.11 -0.44 0.07 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.05 -0.13 -0.38 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.11 -0.44 0.07 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.01 0.12 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.06 -0.19 -0.02 15 1 -0.05 0.26 0.03 -0.04 0.32 0.06 0.06 -0.19 -0.02 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.01 0.12 31 32 33 A A A Frequencies -- 1687.1863 1747.4766 3302.0528 Red. masses -- 1.2690 2.8533 1.0708 Frc consts -- 2.1283 5.1336 6.8789 IR Inten -- 7.4074 0.0000 0.3523 Raman Activ -- 12.1590 22.2011 20.5996 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 0.02 0.12 0.03 0.00 0.02 0.01 2 6 0.02 -0.03 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.00 0.08 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.00 4 6 0.00 0.08 -0.04 -0.02 -0.12 0.03 0.00 0.02 0.00 5 6 -0.02 -0.03 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 -0.03 -0.03 0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 0.03 0.12 0.22 0.01 0.00 -0.20 0.05 -0.22 0.13 8 1 0.00 0.08 0.03 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 0.08 0.03 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 0.03 0.19 -0.04 0.01 0.30 -0.07 0.00 0.01 0.20 11 1 -0.03 0.12 0.22 0.01 0.00 0.20 0.05 0.22 -0.13 12 1 -0.03 0.19 -0.04 0.01 -0.30 0.07 0.00 -0.01 -0.20 13 1 -0.01 -0.17 0.40 -0.01 0.00 0.20 0.05 0.21 0.13 14 1 -0.09 -0.41 -0.08 -0.02 -0.30 -0.08 0.00 0.01 -0.18 15 1 0.09 -0.41 -0.07 -0.01 0.30 0.07 0.00 -0.01 0.18 16 1 0.01 -0.17 0.40 -0.01 0.00 -0.20 0.04 -0.21 -0.12 34 35 36 A A A Frequencies -- 3302.8504 3307.3644 3308.9897 Red. masses -- 1.0590 1.0815 1.0756 Frc consts -- 6.8063 6.9704 6.9386 IR Inten -- 0.0030 27.4206 31.0921 Raman Activ -- 26.9739 77.5121 2.2618 Depolar (P) -- 0.7500 0.7022 0.7500 Depolar (U) -- 0.8571 0.8250 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.26 0.15 -0.03 0.15 -0.09 0.03 -0.17 0.10 8 1 0.00 0.00 0.02 0.11 0.00 0.65 0.07 0.00 0.40 9 1 0.00 0.00 -0.02 -0.11 0.00 0.64 0.07 0.00 -0.42 10 1 0.00 0.02 0.39 0.00 0.00 0.07 0.00 0.02 0.35 11 1 0.05 0.26 -0.15 0.03 0.15 -0.09 0.03 0.16 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 14 1 0.00 -0.02 0.40 0.00 0.00 0.05 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.07 0.00 -0.02 0.35 16 1 -0.05 0.26 0.16 0.03 -0.16 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4900 3324.6353 3379.7792 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9320 7.5045 IR Inten -- 30.9210 1.1006 0.0003 Raman Activ -- 0.2798 361.9531 23.5271 Depolar (P) -- 0.7163 0.0785 0.7500 Depolar (U) -- 0.8347 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.37 0.00 -0.02 -0.36 0.00 0.03 0.31 11 1 0.06 0.29 -0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 12 1 0.00 0.02 0.37 0.00 -0.02 -0.36 0.00 -0.03 -0.31 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.34 0.19 14 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 15 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 0.02 -0.30 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.33 -0.19 40 41 42 A A A Frequencies -- 3383.8842 3396.8219 3403.6533 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5730 7.6029 IR Inten -- 1.5803 12.5764 40.0803 Raman Activ -- 36.0639 91.9499 97.8450 Depolar (P) -- 0.7500 0.7500 0.6034 Depolar (U) -- 0.8571 0.8571 0.7527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 -0.32 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.94052 480.08248 758.10882 X 1.00000 0.00022 -0.00003 Y -0.00022 1.00000 0.00000 Z 0.00003 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18041 0.11425 Rotational constants (GHZ): 4.53520 3.75923 2.38058 1 imaginary frequencies ignored. Zero-point vibrational energy 398748.2 (Joules/Mol) 95.30312 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.51 549.89 568.70 635.88 660.97 (Kelvin) 661.71 711.26 1235.27 1245.19 1254.80 1274.89 1411.82 1561.42 1591.02 1610.41 1627.43 1669.98 1672.62 1709.58 1723.93 1753.20 2009.08 2018.83 2039.78 2047.94 2277.46 2301.62 2404.82 2427.25 2427.48 2514.23 4750.91 4752.06 4758.55 4760.89 4773.12 4783.40 4862.74 4868.65 4887.26 4897.09 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123031 Sum of electronic and zero-point Energies= -231.450927 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.559 74.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.597 8.938 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.256980D-56 -56.590101 -130.303522 Total V=0 0.185134D+14 13.267486 30.549516 Vib (Bot) 0.645391D-69 -69.190177 -159.316271 Vib (Bot) 1 0.130320D+01 0.115010 0.264820 Vib (Bot) 2 0.472343D+00 -0.325743 -0.750050 Vib (Bot) 3 0.452486D+00 -0.344395 -0.792998 Vib (Bot) 4 0.390537D+00 -0.408338 -0.940234 Vib (Bot) 5 0.370425D+00 -0.431300 -0.993106 Vib (Bot) 6 0.369853D+00 -0.431970 -0.994648 Vib (Bot) 7 0.334125D+00 -0.476091 -1.096239 Vib (V=0) 0.464954D+01 0.667410 1.536767 Vib (V=0) 1 0.189582D+01 0.277798 0.639653 Vib (V=0) 2 0.118783D+01 0.074754 0.172127 Vib (V=0) 3 0.117435D+01 0.069796 0.160712 Vib (V=0) 4 0.113444D+01 0.054783 0.126142 Vib (V=0) 5 0.112227D+01 0.050096 0.115349 Vib (V=0) 6 0.112193D+01 0.049964 0.115047 Vib (V=0) 7 0.110136D+01 0.041931 0.096550 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136232D+06 5.134279 11.822115 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084946 0.000054973 0.000042363 2 6 -0.000051649 -0.000057347 0.000031504 3 6 -0.000088909 0.000007123 -0.000127463 4 6 0.000114209 0.000051327 -0.000028203 5 6 0.000062640 0.000004650 0.000258610 6 6 -0.000046849 -0.000024345 -0.000074067 7 1 -0.000009277 -0.000014597 -0.000018746 8 1 -0.000012862 -0.000005195 -0.000002829 9 1 -0.000069944 -0.000028262 -0.000068131 10 1 0.000004967 0.000014191 0.000005050 11 1 -0.000001004 -0.000003312 -0.000006822 12 1 -0.000017068 -0.000006186 -0.000017464 13 1 0.000025013 0.000005227 0.000003097 14 1 0.000014853 0.000008561 0.000012294 15 1 -0.000013154 -0.000008213 -0.000011108 16 1 0.000004087 0.000001406 0.000001917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258610 RMS 0.000056343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101266 RMS 0.000022106 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07808 0.00295 0.00918 0.01562 0.01654 Eigenvalues --- 0.01700 0.03080 0.03118 0.03763 0.03993 Eigenvalues --- 0.04923 0.04996 0.05487 0.05885 0.06444 Eigenvalues --- 0.06457 0.06621 0.06645 0.06917 0.07537 Eigenvalues --- 0.08524 0.08741 0.10160 0.13076 0.13197 Eigenvalues --- 0.14245 0.16301 0.22108 0.38557 0.38613 Eigenvalues --- 0.38965 0.39088 0.39275 0.39609 0.39767 Eigenvalues --- 0.39803 0.39882 0.40185 0.40264 0.48015 Eigenvalues --- 0.48496 0.57776 Eigenvectors required to have negative eigenvalues: R16 R6 R12 R1 R9 1 -0.55529 0.55505 0.15011 0.15010 -0.14995 R4 D28 D23 D4 D10 1 -0.14994 0.11757 0.11743 -0.11739 -0.11731 Angle between quadratic step and forces= 67.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054089 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61073 0.00001 0.00000 -0.00018 -0.00018 2.61055 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R4 2.61046 -0.00006 0.00000 0.00010 0.00010 2.61055 R5 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R6 4.04444 0.00010 0.00000 -0.00046 -0.00046 4.04398 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R9 2.61042 -0.00007 0.00000 0.00014 0.00014 2.61055 R10 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R11 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.61075 0.00002 0.00000 -0.00020 -0.00020 2.61055 R13 2.03403 -0.00002 0.00000 0.00001 0.00001 2.03404 R14 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R15 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R16 4.04283 -0.00001 0.00000 0.00116 0.00116 4.04398 A1 2.08823 -0.00002 0.00000 -0.00013 -0.00013 2.08810 A2 2.07429 0.00000 0.00000 0.00010 0.00010 2.07439 A3 2.00158 0.00000 0.00000 0.00007 0.00007 2.00165 A4 2.12359 0.00003 0.00000 0.00020 0.00020 2.12379 A5 2.04990 -0.00001 0.00000 0.00000 0.00000 2.04989 A6 2.05000 -0.00002 0.00000 -0.00011 -0.00011 2.04989 A7 1.80419 0.00000 0.00000 0.00023 0.00023 1.80442 A8 2.08820 -0.00001 0.00000 -0.00010 -0.00010 2.08810 A9 2.07439 0.00001 0.00000 0.00000 0.00000 2.07439 A10 1.76422 0.00000 0.00000 -0.00016 -0.00016 1.76406 A11 1.59515 -0.00002 0.00000 -0.00003 -0.00003 1.59512 A12 2.00157 0.00001 0.00000 0.00008 0.00008 2.00165 A13 1.80414 0.00000 0.00000 0.00028 0.00028 1.80442 A14 1.59492 -0.00002 0.00000 0.00021 0.00021 1.59513 A15 1.76400 0.00001 0.00000 0.00006 0.00006 1.76406 A16 2.07434 0.00000 0.00000 0.00005 0.00005 2.07439 A17 2.08830 0.00000 0.00000 -0.00020 -0.00020 2.08810 A18 2.00177 0.00000 0.00000 -0.00012 -0.00012 2.00165 A19 2.12341 0.00004 0.00000 0.00038 0.00038 2.12379 A20 2.05048 -0.00004 0.00000 -0.00058 -0.00058 2.04989 A21 2.05038 -0.00002 0.00000 -0.00049 -0.00049 2.04989 A22 2.07409 0.00000 0.00000 0.00030 0.00030 2.07439 A23 2.08813 0.00000 0.00000 -0.00003 -0.00003 2.08810 A24 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 A25 1.80437 0.00001 0.00000 0.00004 0.00004 1.80442 A26 1.76377 0.00002 0.00000 0.00029 0.00029 1.76406 A27 1.59553 0.00000 0.00000 -0.00040 -0.00040 1.59513 A28 1.80453 0.00001 0.00000 -0.00011 -0.00011 1.80442 A29 1.59504 0.00000 0.00000 0.00008 0.00008 1.59512 A30 1.76459 -0.00001 0.00000 -0.00053 -0.00053 1.76406 D1 3.07231 0.00000 0.00000 -0.00037 -0.00037 3.07194 D2 0.30440 0.00001 0.00000 -0.00061 -0.00061 0.30379 D3 -0.60072 -0.00003 0.00000 -0.00027 -0.00027 -0.60100 D4 2.91455 -0.00002 0.00000 -0.00052 -0.00052 2.91403 D5 -1.13011 0.00002 0.00000 -0.00004 -0.00004 -1.13015 D6 -3.07199 0.00003 0.00000 0.00004 0.00004 -3.07194 D7 0.60093 0.00000 0.00000 0.00007 0.00007 0.60100 D8 1.63778 0.00001 0.00000 0.00023 0.00023 1.63801 D9 -0.30410 0.00002 0.00000 0.00031 0.00031 -0.30379 D10 -2.91437 -0.00001 0.00000 0.00033 0.00033 -2.91404 D11 -0.00075 0.00001 0.00000 0.00075 0.00075 0.00000 D12 2.09579 0.00001 0.00000 0.00090 0.00090 2.09669 D13 -2.17153 0.00001 0.00000 0.00083 0.00083 -2.17070 D14 2.17004 0.00000 0.00000 0.00066 0.00066 2.17070 D15 -2.01661 0.00000 0.00000 0.00081 0.00081 -2.01580 D16 -0.00075 0.00000 0.00000 0.00075 0.00075 0.00000 D17 -2.09741 0.00001 0.00000 0.00072 0.00072 -2.09669 D18 -0.00087 0.00000 0.00000 0.00087 0.00087 0.00000 D19 2.01499 0.00000 0.00000 0.00080 0.00080 2.01580 D20 1.13083 -0.00004 0.00000 -0.00068 -0.00068 1.13015 D21 -1.63953 0.00002 0.00000 0.00153 0.00153 -1.63800 D22 -0.59989 -0.00002 0.00000 -0.00111 -0.00111 -0.60100 D23 2.91294 0.00004 0.00000 0.00110 0.00110 2.91404 D24 3.07245 -0.00003 0.00000 -0.00051 -0.00051 3.07194 D25 0.30209 0.00003 0.00000 0.00170 0.00170 0.30379 D26 0.60063 0.00004 0.00000 0.00037 0.00037 0.60100 D27 -3.07294 0.00003 0.00000 0.00100 0.00100 -3.07194 D28 -2.91218 -0.00002 0.00000 -0.00186 -0.00186 -2.91404 D29 -0.30256 -0.00003 0.00000 -0.00123 -0.00123 -0.30379 D30 1.13084 -0.00002 0.00000 -0.00069 -0.00069 1.13015 D31 -1.63707 -0.00001 0.00000 -0.00094 -0.00094 -1.63801 D32 -0.00053 0.00000 0.00000 0.00053 0.00053 0.00000 D33 -2.09690 -0.00001 0.00000 0.00021 0.00021 -2.09669 D34 2.17048 0.00000 0.00000 0.00022 0.00022 2.17070 D35 -2.17123 0.00001 0.00000 0.00053 0.00053 -2.17070 D36 2.01558 0.00000 0.00000 0.00021 0.00021 2.01580 D37 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D38 2.09617 0.00000 0.00000 0.00052 0.00052 2.09669 D39 -0.00020 -0.00001 0.00000 0.00020 0.00020 0.00000 D40 -2.01601 0.00000 0.00000 0.00021 0.00021 -2.01580 D41 -1.13039 0.00003 0.00000 0.00024 0.00024 -1.13015 D42 1.64000 -0.00004 0.00000 -0.00199 -0.00199 1.63800 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 17:11:33 2011.