Entering Link 1 = C:\G09W\l1.exe PID= 1004. 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 11-Feb-2011 ****************************************** %chk=Z:\Module 3\boat_ts4_opt_mr308.chk %mem=6MW %nprocshared=1 Will use up to 1 processors via shared memory. ----------------------------------------------------------- # 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_ts4_opt_mr308 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. 1.33351 C 1.22795 0. 2.20228 C 1.02618 -1.33886 2.95294 C -0.26986 -1.79065 2.33747 C -0.4384 -2.90901 1.63099 H -0.92296 -0.00694 -0.57387 H -0.95501 -0.01348 1.86261 H -1.12252 -1.12494 2.48578 H 0.3819 -3.60258 1.4551 H -1.40097 -3.17879 1.20448 H 0.92655 0.01146 -0.57118 H 1.22625 0.88918 2.84935 H 2.12612 0.06937 1.57459 H 1.89399 -1.99009 2.78461 H 0.99595 -1.12662 4.03154 ------------------ boat_ts3_opt_mr308 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. 1.5042 C 1.08861 0. 2.27439 C -0.49605 -2.90901 1.69028 C -0.97544 -1.79065 1.14466 C -0.72933 -1.33886 -0.26883 H -0.57445 0.80616 -0.47903 H -0.98351 -0.01348 1.97824 H -1.58897 -1.12494 1.75507 H -0.15175 -2.10215 -0.80671 H -1.68727 -1.23668 -0.79919 H 0.9858 -0.01391 -0.48324 H 1.02403 -0.00694 3.35928 H 2.09003 0.01146 1.84789 H 0.12131 -3.60258 1.12222 H -0.70381 -3.17879 2.7224 Iteration 1 RMS(Cart)= 0.09439485 RMS(Int)= 0.24276094 Iteration 2 RMS(Cart)= 0.05379697 RMS(Int)= 0.17996802 Iteration 3 RMS(Cart)= 0.05589359 RMS(Int)= 0.12692756 Iteration 4 RMS(Cart)= 0.06142131 RMS(Int)= 0.08235765 Iteration 5 RMS(Cart)= 0.05325839 RMS(Int)= 0.04506776 Iteration 6 RMS(Cart)= 0.04582214 RMS(Int)= 0.01989445 Iteration 7 RMS(Cart)= 0.00993815 RMS(Int)= 0.01847090 Iteration 8 RMS(Cart)= 0.00007573 RMS(Int)= 0.01847080 Iteration 9 RMS(Cart)= 0.00000105 RMS(Int)= 0.01847080 Iteration 10 RMS(Cart)= 0.00000004 RMS(Int)= 0.01847080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4187 1.3335 1.5042 calculate D2E/DX2 analyti! ! R2 R(1,7) 1.0933 1.0868 1.0997 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.0932 1.0885 1.098 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.419 1.5042 1.3335 calculate D2E/DX2 analyti! ! R5 R(2,8) 1.0919 1.0919 1.0919 calculate D2E/DX2 analyti! ! R6 R(3,4) 2.4559 1.5481 3.3637 calculate D2E/DX2 analyti! ! R7 R(3,13) 1.0933 1.0997 1.0868 calculate D2E/DX2 analyti! ! R8 R(3,14) 1.0932 1.098 1.0885 calculate D2E/DX2 analyti! ! R9 R(4,5) 1.4187 1.5042 1.3335 calculate D2E/DX2 analyti! ! R10 R(4,15) 1.0932 1.098 1.0885 calculate D2E/DX2 analyti! ! R11 R(4,16) 1.0933 1.0997 1.0868 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.419 1.3335 1.5042 calculate D2E/DX2 analyti! ! R13 R(5,9) 1.0919 1.0919 1.0919 calculate D2E/DX2 analyti! ! R14 R(6,10) 1.0932 1.0885 1.098 calculate D2E/DX2 analyti! ! R15 R(6,11) 1.0933 1.0868 1.0997 calculate D2E/DX2 analyti! ! R16 R(1,6) 2.4559 3.3637 1.5481 calculate D2E/DX2 analyti! ! A1 A(2,1,7) 121.802 121.8716 115.8234 calculate D2E/DX2 analyti! ! A2 A(2,1,12) 120.3234 121.6501 116.1121 calculate D2E/DX2 analyti! ! A3 A(7,1,12) 112.5644 116.4778 106.6526 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 125.2264 125.2791 125.2791 calculate D2E/DX2 analyti! ! A5 A(1,2,8) 117.3844 118.9851 115.7312 calculate D2E/DX2 analyti! ! A6 A(3,2,8) 117.385 115.7312 118.9851 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 80.574 100.0 60.9957 calculate D2E/DX2 analyti! ! A8 A(2,3,13) 119.8103 109.7899 121.8716 calculate D2E/DX2 analyti! ! A9 A(2,3,14) 118.2019 109.7316 121.6501 calculate D2E/DX2 analyti! ! A10 A(4,3,13) 105.028 114.4411 98.0374 calculate D2E/DX2 analyti! ! A11 A(4,3,14) 113.3231 116.0053 111.9917 calculate D2E/DX2 analyti! ! A12 A(13,3,14) 113.7546 106.6526 116.4778 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 80.799 100.0 60.9957 calculate D2E/DX2 analyti! ! A14 A(3,4,15) 110.6935 109.6088 111.9917 calculate D2E/DX2 analyti! ! A15 A(3,4,16) 102.4413 108.1945 98.0374 calculate D2E/DX2 analyti! ! A16 A(5,4,15) 120.3234 116.1121 121.6501 calculate D2E/DX2 analyti! ! A17 A(5,4,16) 121.802 115.8234 121.8716 calculate D2E/DX2 analyti! ! A18 A(15,4,16) 112.5644 106.6526 116.4778 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 125.2264 125.2791 125.2791 calculate D2E/DX2 analyti! ! A20 A(4,5,9) 117.3844 115.7312 118.9851 calculate D2E/DX2 analyti! ! A21 A(6,5,9) 117.385 118.9851 115.7312 calculate D2E/DX2 analyti! ! A22 A(5,6,10) 118.2019 121.6501 109.7316 calculate D2E/DX2 analyti! ! A23 A(5,6,11) 119.8103 121.8716 109.7899 calculate D2E/DX2 analyti! ! A24 A(10,6,11) 113.7546 116.4778 106.6526 calculate D2E/DX2 analyti! ! A25 A(2,1,6) 80.799 60.9957 100.0 calculate D2E/DX2 analyti! ! A26 A(6,1,7) 102.4413 98.0374 108.1945 calculate D2E/DX2 analyti! ! A27 A(6,1,12) 110.6935 111.9917 109.6088 calculate D2E/DX2 analyti! ! A28 A(1,6,5) 80.574 60.9957 100.0 calculate D2E/DX2 analyti! ! A29 A(1,6,10) 113.3231 111.9917 116.0053 calculate D2E/DX2 analyti! ! A30 A(1,6,11) 105.028 98.0374 114.4411 calculate D2E/DX2 analyti! ! D1 D(7,1,2,3) -152.5131 179.5691 -125.4726 calculate D2E/DX2 analyti! ! D2 D(7,1,2,8) 28.2516 0.3778 55.3127 calculate D2E/DX2 analyti! ! D3 D(12,1,2,3) -0.1697 -0.7086 0.8082 calculate D2E/DX2 analyti! ! D4 D(12,1,2,8) -179.405 -179.8998 -178.4065 calculate D2E/DX2 analyti! ! D5 D(1,2,3,4) -108.419 -118.5789 -98.5703 calculate D2E/DX2 analyti! ! D6 D(1,2,3,13) 149.5872 120.76 -179.5691 calculate D2E/DX2 analyti! ! D7 D(1,2,3,14) 3.073 3.8486 0.7086 calculate D2E/DX2 analyti! ! D8 D(8,2,3,4) 70.8163 60.6357 80.621 calculate D2E/DX2 analyti! ! D9 D(8,2,3,13) -31.1776 -60.0253 -0.3778 calculate D2E/DX2 analyti! ! D10 D(8,2,3,14) -177.6917 -176.9367 179.8998 calculate D2E/DX2 analyti! ! D11 D(2,3,4,5) 0.0376 0.0 0.0 calculate D2E/DX2 analyti! ! D12 D(2,3,4,15) 119.0858 122.4966 115.034 calculate D2E/DX2 analyti! ! D13 D(2,3,4,16) -120.6899 -121.5708 -122.1028 calculate D2E/DX2 analyti! ! D14 D(13,3,4,5) 118.5408 117.2436 122.1028 calculate D2E/DX2 analyti! ! D15 D(13,3,4,15) -122.4109 -120.2598 -122.8632 calculate D2E/DX2 analyti! ! D16 D(13,3,4,16) -2.1867 -4.3272 0.0 calculate D2E/DX2 analyti! ! D17 D(14,3,4,5) -116.7125 -117.8697 -115.034 calculate D2E/DX2 analyti! ! D18 D(14,3,4,15) 2.3358 4.6269 0.0 calculate D2E/DX2 analyti! ! D19 D(14,3,4,16) 122.56 120.5595 122.8632 calculate D2E/DX2 analyti! ! D20 D(3,4,5,6) 108.4913 118.5789 98.5703 calculate D2E/DX2 analyti! ! D21 D(3,4,5,9) -70.744 -60.6357 -80.621 calculate D2E/DX2 analyti! ! D22 D(15,4,5,6) -0.1697 0.8082 -0.7086 calculate D2E/DX2 analyti! ! D23 D(15,4,5,9) -179.405 -178.4065 -179.8998 calculate D2E/DX2 analyti! ! D24 D(16,4,5,6) -152.5131 -125.4726 179.5691 calculate D2E/DX2 analyti! ! D25 D(16,4,5,9) 28.2516 55.3127 0.3778 calculate D2E/DX2 analyti! ! D26 D(4,5,6,10) 3.073 0.7086 3.8486 calculate D2E/DX2 analyti! ! D27 D(4,5,6,11) 149.5872 -179.5691 120.76 calculate D2E/DX2 analyti! ! D28 D(9,5,6,10) -177.6917 179.8998 -176.9367 calculate D2E/DX2 analyti! ! D29 D(9,5,6,11) -31.1776 -0.3778 -60.0253 calculate D2E/DX2 analyti! ! D30 D(6,1,2,3) 108.4913 98.5703 118.5789 calculate D2E/DX2 analyti! ! D31 D(6,1,2,8) -70.744 -80.621 -60.6357 calculate D2E/DX2 analyti! ! D32 D(2,1,6,5) 0.0376 0.0 0.0 calculate D2E/DX2 analyti! ! D33 D(2,1,6,10) -116.7125 -115.034 -117.8697 calculate D2E/DX2 analyti! ! D34 D(2,1,6,11) 118.5408 122.1028 117.2436 calculate D2E/DX2 analyti! ! D35 D(7,1,6,5) -120.6899 -122.1028 -121.5708 calculate D2E/DX2 analyti! ! D36 D(7,1,6,10) 122.56 122.8632 120.5595 calculate D2E/DX2 analyti! ! D37 D(7,1,6,11) -2.1867 0.0 -4.3272 calculate D2E/DX2 analyti! ! D38 D(12,1,6,5) 119.0858 115.034 122.4966 calculate D2E/DX2 analyti! ! D39 D(12,1,6,10) 2.3358 0.0 4.6269 calculate D2E/DX2 analyti! ! D40 D(12,1,6,11) -122.4109 -122.8632 -120.2598 calculate D2E/DX2 analyti! ! D41 D(4,5,6,1) -108.419 -98.5703 -118.5789 calculate D2E/DX2 analyti! ! D42 D(9,5,6,1) 70.8163 80.621 60.6357 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 -0.067706 -0.452658 0.084760 2 6 0 0.054576 0.010975 1.419948 3 6 0 1.261207 0.442971 2.029129 4 6 0 0.951795 -1.685588 3.214509 5 6 0 -0.196947 -1.720078 2.382742 6 6 0 -0.375894 -2.581727 1.269540 7 1 0 -1.001956 -0.357213 -0.474984 8 1 0 -0.849926 0.025441 2.031380 9 1 0 -1.002896 -1.019439 2.610189 10 1 0 0.405639 -3.314787 1.052731 11 1 0 -1.380575 -2.915286 0.996408 12 1 0 0.809079 -0.496514 -0.566778 13 1 0 1.232526 1.208557 2.809066 14 1 0 2.167403 0.470424 1.418202 15 1 0 1.791453 -2.359342 3.024229 16 1 0 0.897395 -1.367697 4.259130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418673 0.000000 3 C 2.519669 1.419042 0.000000 4 C 3.514944 2.627504 2.455936 0.000000 5 C 2.627504 1.996692 2.632495 1.418673 0.000000 6 C 2.455936 2.632495 3.522197 2.519669 1.419042 7 H 1.093273 2.200588 3.468830 4.381105 3.266808 8 H 2.151691 1.091870 2.152026 2.752020 1.896490 9 H 2.752020 1.896490 2.757251 2.151691 1.091870 10 H 3.058236 3.364340 3.975687 2.761496 2.162206 11 H 2.935859 3.286646 4.395840 3.445589 2.179775 12 H 1.093241 2.184925 2.797460 3.966409 3.347964 13 H 3.445588 2.179775 1.093273 2.935859 3.286646 14 H 2.761496 2.162206 1.093241 3.058236 3.364340 15 H 3.966409 3.347964 3.020652 1.093241 2.184925 16 H 4.381105 3.266808 2.895476 1.093273 2.200588 6 7 8 9 10 6 C 0.000000 7 H 2.895476 0.000000 8 H 2.757251 2.539960 0.000000 9 H 2.152026 3.155446 1.204241 0.000000 10 H 1.093241 3.614205 3.700178 3.110991 0.000000 11 H 1.093273 2.975245 3.162377 2.518167 1.831211 12 H 3.020652 1.818702 3.126525 3.694567 3.275398 13 H 4.395840 4.269605 2.518167 3.162377 4.922305 14 H 3.975687 3.783381 3.110991 3.700178 4.191086 15 H 2.797460 4.904706 3.694567 3.126525 2.592327 16 H 3.468830 5.200043 3.155446 2.539960 3.783381 11 12 13 14 15 11 H 0.000000 12 H 3.617816 0.000000 13 H 5.207697 3.805640 0.000000 14 H 4.922305 2.592327 1.831211 0.000000 15 H 3.805640 4.162994 3.617816 3.275398 0.000000 16 H 4.269605 4.904706 2.975245 3.614205 1.818702 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 1.699784 0.446590 0.194065 2 6 0 0.490992 0.869265 -0.416512 3 6 0 -0.490992 1.691270 0.194793 4 6 0 -1.699784 -0.446590 0.194065 5 6 0 -0.490992 -0.869265 -0.416512 6 6 0 0.490992 -1.691270 0.194793 7 1 0 2.591291 0.212890 -0.394021 8 1 0 0.295074 0.524862 -1.433952 9 1 0 -0.295074 -0.524862 -1.433952 10 1 0 0.291231 -2.075207 1.198717 11 1 0 1.098655 -2.360717 -0.419889 12 1 0 1.939717 0.755069 1.215069 13 1 0 -1.098655 2.360717 -0.419889 14 1 0 -0.291231 2.075207 1.198717 15 1 0 -1.939717 -0.755069 1.215069 16 1 0 -2.591291 -0.212890 -0.394021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2835278 3.7874797 2.3172720 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 226.4907531607 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) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (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) = -231.414520131 A.U. after 11 cycles Convg = 0.8975D-08 -V/T = 2.0026 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= 8.66D-02 1.54D-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= 6.25D-03 3.07D-02. 24 vectors produced by pass 2 Test12= 4.34D-11 3.70D-07 XBig12= 8.28D-05 3.07D-03. 24 vectors produced by pass 3 Test12= 4.34D-11 3.70D-07 XBig12= 1.07D-06 2.03D-04. 24 vectors produced by pass 4 Test12= 4.34D-11 3.70D-07 XBig12= 1.03D-08 1.95D-05. 10 vectors produced by pass 5 Test12= 4.34D-11 3.70D-07 XBig12= 8.76D-11 1.72D-06. Inverted reduced A of dimension 130 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) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17905 -11.17802 -11.17690 -11.17653 -11.17598 Alpha occ. eigenvalues -- -11.17572 -1.10863 -1.01532 -0.92288 -0.87829 Alpha occ. eigenvalues -- -0.82530 -0.70959 -0.66422 -0.60790 -0.60157 Alpha occ. eigenvalues -- -0.56699 -0.54010 -0.53482 -0.51165 -0.48756 Alpha occ. eigenvalues -- -0.44065 -0.26340 -0.25375 Alpha virt. eigenvalues -- 0.09325 0.11144 0.23668 0.29276 0.30353 Alpha virt. eigenvalues -- 0.31650 0.34688 0.34761 0.35848 0.35949 Alpha virt. eigenvalues -- 0.36742 0.39187 0.49041 0.50456 0.54122 Alpha virt. eigenvalues -- 0.58111 0.62166 0.83071 0.86461 0.94865 Alpha virt. eigenvalues -- 0.97390 0.97800 1.02903 1.04001 1.04123 Alpha virt. eigenvalues -- 1.04390 1.04901 1.10789 1.14781 1.21667 Alpha virt. eigenvalues -- 1.24719 1.24752 1.25198 1.30191 1.30948 Alpha virt. eigenvalues -- 1.34837 1.34998 1.35657 1.35683 1.36927 Alpha virt. eigenvalues -- 1.43319 1.45593 1.59677 1.61297 1.76061 Alpha virt. eigenvalues -- 1.76339 1.76919 2.05957 2.11165 2.31871 Alpha virt. eigenvalues -- 2.95080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.256169 0.469531 -0.071163 -0.004161 -0.055110 0.034589 2 C 0.469531 5.856309 0.462004 -0.055110 -0.509290 -0.054104 3 C -0.071163 0.462004 5.260651 0.034589 -0.054104 -0.003533 4 C -0.004161 -0.055110 0.034589 5.256169 0.469531 -0.071163 5 C -0.055110 -0.509290 -0.054104 0.469531 5.856309 0.462004 6 C 0.034589 -0.054104 -0.003533 -0.071163 0.462004 5.260651 7 H 0.388660 -0.046007 0.001782 -0.000019 0.000611 -0.001156 8 H -0.045458 0.424391 -0.045011 0.002327 -0.053836 0.002234 9 H 0.002327 -0.053836 0.002234 -0.045458 0.424391 -0.045011 10 H -0.000375 0.001112 0.000112 0.000247 -0.054098 0.393312 11 H -0.001388 0.000665 -0.000015 0.001929 -0.048968 0.389549 12 H 0.392287 -0.050454 0.000230 0.000119 0.001013 -0.000770 13 H 0.001929 -0.048968 0.389549 -0.001388 0.000665 -0.000015 14 H 0.000247 -0.054098 0.393312 -0.000375 0.001112 0.000112 15 H 0.000119 0.001013 -0.000770 0.392287 -0.050454 0.000230 16 H -0.000019 0.000611 -0.001156 0.388660 -0.046007 0.001782 7 8 9 10 11 12 1 C 0.388660 -0.045458 0.002327 -0.000375 -0.001388 0.392287 2 C -0.046007 0.424391 -0.053836 0.001112 0.000665 -0.050454 3 C 0.001782 -0.045011 0.002234 0.000112 -0.000015 0.000230 4 C -0.000019 0.002327 -0.045458 0.000247 0.001929 0.000119 5 C 0.000611 -0.053836 0.424391 -0.054098 -0.048968 0.001013 6 C -0.001156 0.002234 -0.045011 0.393312 0.389549 -0.000770 7 H 0.469453 -0.001184 0.000149 0.000009 -0.000107 -0.026391 8 H -0.001184 0.505261 -0.030923 -0.000108 0.000147 0.001996 9 H 0.000149 -0.030923 0.505261 0.002159 -0.001497 -0.000106 10 H 0.000009 -0.000108 0.002159 0.475317 -0.025526 -0.000153 11 H -0.000107 0.000147 -0.001497 -0.025526 0.471836 0.000008 12 H -0.026391 0.001996 -0.000106 -0.000153 0.000008 0.473461 13 H -0.000048 -0.001497 0.000147 0.000001 0.000000 0.000007 14 H 0.000011 0.002159 -0.000108 -0.000014 0.000001 0.001602 15 H 0.000001 -0.000106 0.001996 0.001602 0.000007 -0.000015 16 H 0.000000 0.000149 -0.001184 0.000011 -0.000048 0.000001 13 14 15 16 1 C 0.001929 0.000247 0.000119 -0.000019 2 C -0.048968 -0.054098 0.001013 0.000611 3 C 0.389549 0.393312 -0.000770 -0.001156 4 C -0.001388 -0.000375 0.392287 0.388660 5 C 0.000665 0.001112 -0.050454 -0.046007 6 C -0.000015 0.000112 0.000230 0.001782 7 H -0.000048 0.000011 0.000001 0.000000 8 H -0.001497 0.002159 -0.000106 0.000149 9 H 0.000147 -0.000108 0.001996 -0.001184 10 H 0.000001 -0.000014 0.001602 0.000011 11 H 0.000000 0.000001 0.000007 -0.000048 12 H 0.000007 0.001602 -0.000015 0.000001 13 H 0.471836 -0.025526 0.000008 -0.000107 14 H -0.025526 0.475317 -0.000153 0.000009 15 H 0.000008 -0.000153 0.473461 -0.026391 16 H -0.000107 0.000009 -0.026391 0.469453 Mulliken atomic charges: 1 1 C -0.368183 2 C -0.343768 3 C -0.368713 4 C -0.368183 5 C -0.343768 6 C -0.368713 7 H 0.214237 8 H 0.239460 9 H 0.239460 10 H 0.206392 11 H 0.213408 12 H 0.207167 13 H 0.213408 14 H 0.206392 15 H 0.207167 16 H 0.214237 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053221 2 C -0.104308 3 C 0.051087 4 C 0.053221 5 C -0.104308 6 C 0.051087 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -1.037208 2 C -0.360156 3 C -1.044957 4 C -1.037208 5 C -0.360156 6 C -1.044957 7 H 0.578176 8 H 0.345706 9 H 0.345706 10 H 0.469437 11 H 0.573758 12 H 0.475243 13 H 0.573758 14 H 0.469437 15 H 0.475243 16 H 0.578176 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016211 2 C -0.014450 3 C -0.001761 4 C 0.016211 5 C -0.014450 6 C -0.001761 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): = 604.9842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3815 Tot= 0.3815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5145 YY= -41.3517 ZZ= -36.9762 XY= -2.5099 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4330 YY= -2.4042 ZZ= 1.9713 XY= -2.5099 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2394 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6995 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.9387 XYZ= 4.5537 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.1994 YYYY= -381.0348 ZZZZ= -91.5365 XXXY= -6.4641 XXXZ= 0.0000 YYYX= -32.9290 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -130.6572 XXZZ= -73.4117 YYZZ= -76.0894 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.8325 N-N= 2.264907531607D+02 E-N=-9.906415133604D+02 KE= 2.308205984242D+02 Symmetry A KE= 1.135863215658D+02 Symmetry B KE= 1.172342768584D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 102.180 -15.195 84.457 0.000 0.000 48.676 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 0.010490571 0.022912694 0.028480030 2 6 0.036425604 0.134305709 -0.090378155 3 6 -0.032492182 0.001446541 -0.033462317 4 6 -0.028940893 -0.015198985 -0.019431194 5 6 -0.001662656 -0.148839400 0.073328901 6 6 0.008913740 0.008411131 0.045026205 7 1 0.005722907 -0.011762041 0.016976093 8 1 0.023500547 0.060668207 -0.044158250 9 1 0.004469706 -0.072362007 0.030440429 10 1 -0.005541808 0.014102288 -0.001407243 11 1 0.011065084 0.018195133 -0.005344610 12 1 -0.006818984 -0.002800833 0.013559345 13 1 -0.002474420 -0.021786717 0.001131377 14 1 -0.009645538 -0.007752763 0.008855774 15 1 -0.010559495 0.010066426 -0.005036187 16 1 -0.002452182 0.010394617 -0.018580197 ------------------------------------------------------------------- Cartesian Forces: Max 0.148839400 RMS 0.040182266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101383312 RMS 0.036770138 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 --- -0.13243 -0.09135 -0.06081 -0.04484 0.00994 Eigenvalues --- 0.01170 0.01294 0.02120 0.02364 0.02447 Eigenvalues --- 0.02571 0.02645 0.02838 0.02934 0.03028 Eigenvalues --- 0.05450 0.05853 0.05904 0.06079 0.06133 Eigenvalues --- 0.07033 0.07516 0.07652 0.11933 0.12671 Eigenvalues --- 0.12837 0.14003 0.23519 0.31835 0.33086 Eigenvalues --- 0.35008 0.35146 0.35238 0.35441 0.35642 Eigenvalues --- 0.35771 0.35892 0.35930 0.36691 0.40015 Eigenvalues --- 0.43624 0.805941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D9 1 0.57804 -0.57804 0.17491 -0.17491 0.17485 D29 D1 D24 D25 D2 1 -0.17485 0.16067 -0.16067 -0.16060 0.16060 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05447 0.05447 0.00000 -0.13243 2 R2 0.00408 0.00408 0.00046 -0.09135 3 R3 0.00299 0.00299 0.00000 -0.06081 4 R4 -0.05450 -0.05450 -0.01746 -0.04484 5 R5 0.00000 0.00000 0.00000 0.00994 6 R6 0.57804 0.57804 -0.00024 0.01170 7 R7 -0.00408 -0.00408 0.00000 0.01294 8 R8 -0.00299 -0.00299 0.00000 0.02120 9 R9 -0.05447 -0.05447 -0.00767 0.02364 10 R10 -0.00299 -0.00299 0.00000 0.02447 11 R11 -0.00408 -0.00408 0.00000 0.02571 12 R12 0.05450 0.05450 -0.00339 0.02645 13 R13 0.00000 0.00000 0.01571 0.02838 14 R14 0.00299 0.00299 -0.00250 0.02934 15 R15 0.00408 0.00408 0.00000 0.03028 16 R16 -0.57804 -0.57804 0.00000 0.05450 17 A1 -0.01738 -0.01738 -0.00349 0.05853 18 A2 -0.01558 -0.01558 0.00529 0.05904 19 A3 -0.02831 -0.02831 0.00567 0.06079 20 A4 0.00005 0.00005 0.00000 0.06133 21 A5 -0.00952 -0.00952 0.00000 0.07033 22 A6 0.00947 0.00947 -0.00367 0.07516 23 A7 -0.11228 -0.11228 -0.00177 0.07652 24 A8 0.03472 0.03472 0.00000 0.11933 25 A9 0.03389 0.03389 0.00066 0.12671 26 A10 -0.04864 -0.04864 -0.01433 0.12837 27 A11 -0.00875 -0.00875 0.00000 0.14003 28 A12 0.02734 0.02734 0.00000 0.23519 29 A13 -0.11285 -0.11285 0.00000 0.31835 30 A14 0.00952 0.00952 0.01133 0.33086 31 A15 -0.03078 -0.03078 0.00045 0.35008 32 A16 0.01558 0.01558 0.00000 0.35146 33 A17 0.01738 0.01738 0.00000 0.35238 34 A18 0.02831 0.02831 0.00079 0.35441 35 A19 -0.00005 -0.00005 -0.00359 0.35642 36 A20 0.00952 0.00952 0.00000 0.35771 37 A21 -0.00947 -0.00947 -0.01526 0.35892 38 A22 -0.03389 -0.03389 0.00000 0.35930 39 A23 -0.03472 -0.03472 -0.00316 0.36691 40 A24 -0.02734 -0.02734 0.00000 0.40015 41 A25 0.11285 0.11285 -0.03429 0.43624 42 A26 0.03078 0.03078 0.16511 0.80594 43 A27 -0.00952 -0.00952 0.000001000.00000 44 A28 0.11228 0.11228 0.000001000.00000 45 A29 0.00875 0.00875 0.000001000.00000 46 A30 0.04864 0.04864 0.000001000.00000 47 D1 0.16067 0.16067 0.000001000.00000 48 D2 0.16060 0.16060 0.000001000.00000 49 D3 0.00326 0.00326 0.000001000.00000 50 D4 0.00319 0.00319 0.000001000.00000 51 D5 0.05533 0.05533 0.000001000.00000 52 D6 0.17491 0.17491 0.000001000.00000 53 D7 -0.01086 -0.01086 0.000001000.00000 54 D8 0.05527 0.05527 0.000001000.00000 55 D9 0.17485 0.17485 0.000001000.00000 56 D10 -0.01093 -0.01093 0.000001000.00000 57 D11 0.00010 0.00010 0.000001000.00000 58 D12 -0.02162 -0.02162 0.000001000.00000 59 D13 -0.00139 -0.00139 0.000001000.00000 60 D14 0.01400 0.01400 0.000001000.00000 61 D15 -0.00772 -0.00772 0.000001000.00000 62 D16 0.01251 0.01251 0.000001000.00000 63 D17 0.00827 0.00827 0.000001000.00000 64 D18 -0.01345 -0.01345 0.000001000.00000 65 D19 0.00678 0.00678 0.000001000.00000 66 D20 -0.05530 -0.05530 0.000001000.00000 67 D21 -0.05523 -0.05523 0.000001000.00000 68 D22 -0.00326 -0.00326 0.000001000.00000 69 D23 -0.00319 -0.00319 0.000001000.00000 70 D24 -0.16067 -0.16067 0.000001000.00000 71 D25 -0.16060 -0.16060 0.000001000.00000 72 D26 0.01086 0.01086 0.000001000.00000 73 D27 -0.17491 -0.17491 0.000001000.00000 74 D28 0.01093 0.01093 0.000001000.00000 75 D29 -0.17485 -0.17485 0.000001000.00000 76 D30 0.05530 0.05530 0.000001000.00000 77 D31 0.05523 0.05523 0.000001000.00000 78 D32 -0.00010 -0.00010 0.000001000.00000 79 D33 -0.00827 -0.00827 0.000001000.00000 80 D34 -0.01400 -0.01400 0.000001000.00000 81 D35 0.00139 0.00139 0.000001000.00000 82 D36 -0.00678 -0.00678 0.000001000.00000 83 D37 -0.01251 -0.01251 0.000001000.00000 84 D38 0.02162 0.02162 0.000001000.00000 85 D39 0.01345 0.01345 0.000001000.00000 86 D40 0.00772 0.00772 0.000001000.00000 87 D41 -0.05533 -0.05533 0.000001000.00000 88 D42 -0.05527 -0.05527 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-9.13583145D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.09170273 RMS(Int)= 0.00403892 Iteration 2 RMS(Cart)= 0.00424589 RMS(Int)= 0.00137037 Iteration 3 RMS(Cart)= 0.00001478 RMS(Int)= 0.00137032 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137032 ClnCor: largest displacement from symmetrization is 2.52D-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 2.68090 -0.07603 0.00000 -0.05921 -0.05939 2.62152 R2 2.06599 -0.01461 0.00000 -0.00619 -0.00619 2.05980 R3 2.06593 -0.01344 0.00000 -0.00453 -0.00453 2.06139 R4 2.68160 -0.07243 0.00000 0.01317 0.01184 2.69344 R5 2.06334 -0.04339 0.00000 -0.01734 -0.01734 2.04599 R6 4.64105 0.10138 0.00000 0.01136 0.01029 4.65134 R7 2.06599 -0.01438 0.00000 -0.00844 -0.00844 2.05755 R8 2.06593 -0.01314 0.00000 -0.00436 -0.00436 2.06156 R9 2.68090 -0.07603 0.00000 -0.05170 -0.04996 2.63094 R10 2.06593 -0.01344 0.00000 -0.00784 -0.00784 2.05809 R11 2.06599 -0.01461 0.00000 -0.00487 -0.00487 2.06112 R12 2.68160 -0.07243 0.00000 0.02693 0.02686 2.70846 R13 2.06334 -0.04339 0.00000 0.00757 0.00757 2.07091 R14 2.06593 -0.01314 0.00000 -0.00813 -0.00813 2.05780 R15 2.06599 -0.01438 0.00000 -0.00723 -0.00723 2.05876 R16 4.64105 0.10138 0.00000 0.00785 0.00884 4.64989 A1 2.12585 -0.00620 0.00000 -0.00608 -0.00767 2.11817 A2 2.10004 -0.00965 0.00000 0.03304 0.03359 2.13363 A3 1.96462 0.01242 0.00000 -0.00449 -0.00497 1.95965 A4 2.18561 0.06036 0.00000 0.01145 0.01188 2.19749 A5 2.04874 -0.03043 0.00000 -0.08963 -0.08987 1.95888 A6 2.04875 -0.03019 0.00000 0.07813 0.07792 2.12667 A7 1.40628 0.04602 0.00000 0.06710 0.06587 1.47215 A8 2.09108 -0.00592 0.00000 0.03367 0.03532 2.12641 A9 2.06301 -0.00956 0.00000 -0.05843 -0.05888 2.00414 A10 1.83308 0.01356 0.00000 -0.04169 -0.04177 1.79132 A11 1.97786 -0.05490 0.00000 -0.00225 -0.00114 1.97672 A12 1.98539 0.01217 0.00000 0.01341 0.01286 1.99826 A13 1.41021 0.04595 0.00000 -0.03511 -0.03100 1.37921 A14 1.93197 -0.05535 0.00000 -0.04518 -0.04649 1.88548 A15 1.78794 0.01324 0.00000 0.03591 0.03586 1.82380 A16 2.10004 -0.00965 0.00000 0.05268 0.05124 2.15128 A17 2.12585 -0.00620 0.00000 -0.03384 -0.03427 2.09157 A18 1.96462 0.01242 0.00000 0.00030 0.00090 1.96552 A19 2.18561 0.06036 0.00000 -0.05076 -0.05158 2.13404 A20 2.04874 -0.03043 0.00000 -0.05847 -0.05848 1.99026 A21 2.04875 -0.03019 0.00000 0.10856 0.10784 2.15659 A22 2.06301 -0.00956 0.00000 -0.04005 -0.03897 2.02404 A23 2.09108 -0.00592 0.00000 0.00424 0.00464 2.09572 A24 1.98539 0.01217 0.00000 0.02145 0.01980 2.00519 A25 1.41021 0.04595 0.00000 -0.08343 -0.08265 1.32756 A26 1.78794 0.01324 0.00000 0.01361 0.01225 1.80019 A27 1.93197 -0.05535 0.00000 0.02231 0.02345 1.95542 A28 1.40628 0.04602 0.00000 0.11713 0.11815 1.52443 A29 1.97786 -0.05490 0.00000 -0.06889 -0.06659 1.91127 A30 1.83308 0.01356 0.00000 -0.02159 -0.02522 1.80786 D1 -2.66186 -0.02813 0.00000 -0.03760 -0.03692 -2.69878 D2 0.49308 -0.00388 0.00000 -0.03288 -0.03238 0.46070 D3 -0.00296 -0.03326 0.00000 0.01641 0.01709 0.01413 D4 -3.13121 -0.00901 0.00000 0.02113 0.02163 -3.10958 D5 -1.89227 0.07105 0.00000 -0.01842 -0.01618 -1.90845 D6 2.61079 0.02979 0.00000 -0.00565 -0.00543 2.60536 D7 0.05363 0.03193 0.00000 0.01140 0.01089 0.06452 D8 1.23598 0.04680 0.00000 -0.02430 -0.02232 1.21365 D9 -0.54415 0.00554 0.00000 -0.01153 -0.01158 -0.55573 D10 -3.10131 0.00768 0.00000 0.00551 0.00474 -3.09656 D11 0.00066 -0.00026 0.00000 -0.10732 -0.10828 -0.10762 D12 2.07844 0.00379 0.00000 -0.06411 -0.06330 2.01514 D13 -2.10644 -0.00051 0.00000 -0.06492 -0.06506 -2.17150 D14 2.06893 0.00294 0.00000 -0.05617 -0.05772 2.01121 D15 -2.13647 0.00698 0.00000 -0.01296 -0.01274 -2.14921 D16 -0.03817 0.00269 0.00000 -0.01377 -0.01451 -0.05267 D17 -2.03702 -0.00649 0.00000 -0.07038 -0.07126 -2.10828 D18 0.04077 -0.00244 0.00000 -0.02717 -0.02628 0.01449 D19 2.13908 -0.00674 0.00000 -0.02798 -0.02805 2.11103 D20 1.89353 -0.07181 0.00000 -0.10336 -0.10472 1.78881 D21 -1.23472 -0.04756 0.00000 -0.04279 -0.04773 -1.28244 D22 -0.00296 -0.03326 0.00000 -0.03265 -0.03153 -0.03449 D23 -3.13121 -0.00901 0.00000 0.02792 0.02547 -3.10574 D24 -2.66186 -0.02813 0.00000 -0.07996 -0.07801 -2.73987 D25 0.49308 -0.00388 0.00000 -0.01938 -0.02102 0.47207 D26 0.05363 0.03193 0.00000 0.06084 0.06054 0.11418 D27 2.61079 0.02979 0.00000 0.04113 0.04090 2.65169 D28 -3.10131 0.00768 0.00000 -0.00089 -0.00322 -3.10453 D29 -0.54415 0.00554 0.00000 -0.02061 -0.02286 -0.56701 D30 1.89353 -0.07181 0.00000 -0.00380 -0.00335 1.89018 D31 -1.23472 -0.04756 0.00000 0.00092 0.00119 -1.23353 D32 0.00066 -0.00026 0.00000 -0.01696 -0.01939 -0.01874 D33 -2.03702 -0.00649 0.00000 -0.01792 -0.01773 -2.05474 D34 2.06893 0.00294 0.00000 0.01359 0.01241 2.08134 D35 -2.10644 -0.00051 0.00000 0.00343 0.00170 -2.10474 D36 2.13908 -0.00674 0.00000 0.00247 0.00336 2.14244 D37 -0.03817 0.00269 0.00000 0.03398 0.03350 -0.00466 D38 2.07844 0.00379 0.00000 -0.00963 -0.01124 2.06720 D39 0.04077 -0.00244 0.00000 -0.01059 -0.00958 0.03119 D40 -2.13647 0.00698 0.00000 0.02092 0.02056 -2.11592 D41 -1.89227 0.07105 0.00000 0.08050 0.07889 -1.81337 D42 1.23598 0.04680 0.00000 0.01877 0.01513 1.25111 Item Value Threshold Converged? Maximum Force 0.101383 0.000450 NO RMS Force 0.036770 0.000300 NO Maximum Displacement 0.455504 0.001800 NO RMS Displacement 0.091233 0.001200 NO Predicted change in Energy=-3.809142D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041265 -0.427832 0.020865 2 6 0 0.034143 -0.015486 1.343263 3 6 0 1.216592 0.396053 2.024406 4 6 0 0.962562 -1.728181 3.241578 5 6 0 -0.210931 -1.709793 2.492648 6 6 0 -0.374708 -2.498703 1.307311 7 1 0 -0.965946 -0.338655 -0.549322 8 1 0 -0.927516 -0.052173 1.839337 9 1 0 -0.958062 -0.992742 2.851232 10 1 0 0.429698 -3.198270 1.085206 11 1 0 -1.367423 -2.830560 1.005177 12 1 0 0.837782 -0.482843 -0.622709 13 1 0 1.191030 1.133719 2.824841 14 1 0 2.113324 0.432579 1.404188 15 1 0 1.816041 -2.359772 2.999105 16 1 0 0.939852 -1.439304 4.293079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387247 0.000000 3 C 2.505029 1.425309 0.000000 4 C 3.615463 2.720089 2.461383 0.000000 5 C 2.789609 2.061995 2.586824 1.392236 0.000000 6 C 2.460617 2.516907 3.380247 2.474547 1.433257 7 H 1.090000 2.164832 3.453599 4.474466 3.421060 8 H 2.057524 1.082692 2.198262 2.889234 1.920420 9 H 3.028302 2.052673 2.709523 2.093332 1.095879 10 H 3.004988 3.217635 3.797427 2.663653 2.146360 11 H 2.915590 3.162804 4.257580 3.412559 2.192296 12 H 1.090842 2.174697 2.814812 4.061914 3.508654 13 H 3.437918 2.203210 1.088808 2.901093 3.187697 14 H 2.701138 2.127785 1.090932 3.060905 3.343152 15 H 4.006481 3.378262 2.983948 1.089095 2.188056 16 H 4.498609 3.398379 2.931211 1.090697 2.153838 6 7 8 9 10 6 C 0.000000 7 H 2.909031 0.000000 8 H 2.564013 2.406085 0.000000 9 H 2.234259 3.462897 1.381858 0.000000 10 H 1.088941 3.577276 3.508372 3.147869 0.000000 11 H 1.089448 2.964328 2.934072 2.636868 1.836099 12 H 3.042827 1.810969 3.059971 3.943769 3.233735 13 H 4.236618 4.266780 2.620266 3.023431 4.729914 14 H 3.846051 3.727319 3.109831 3.682240 4.014898 15 H 2.771434 4.941225 3.767914 3.096173 2.507595 16 H 3.430045 5.319055 3.381130 2.424958 3.693869 11 12 13 14 15 11 H 0.000000 12 H 3.608977 0.000000 13 H 5.056913 3.824089 0.000000 14 H 4.787785 2.563848 1.833160 0.000000 15 H 3.785741 4.194924 3.553236 3.229452 0.000000 16 H 4.250813 5.009012 2.973089 3.636849 1.813653 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 1.728384 -0.573280 0.206799 2 6 0 0.931064 0.377873 -0.412914 3 6 0 0.521708 1.621255 0.150942 4 6 0 -1.701599 0.569266 0.243848 5 6 0 -0.978282 -0.400034 -0.445783 6 6 0 -0.508632 -1.597949 0.185607 7 1 0 2.328086 -1.275364 -0.372456 8 1 0 0.619265 0.069161 -1.402712 9 1 0 -0.745818 -0.130254 -1.482185 10 1 0 -0.843823 -1.760555 1.208836 11 1 0 -0.368833 -2.505433 -0.400760 12 1 0 2.109084 -0.442509 1.220655 13 1 0 0.343512 2.500633 -0.465857 14 1 0 0.937874 1.836621 1.136110 15 1 0 -1.984554 0.471043 1.290947 16 1 0 -2.350650 1.253871 -0.303572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4606631 3.6482550 2.3224155 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6898635452 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) = -231.448615973 A.U. after 18 cycles Convg = 0.3310D-08 -V/T = 2.0025 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 0.011843307 0.008093477 0.010716370 2 6 0.029962737 0.112636310 -0.068048214 3 6 -0.030223250 -0.002728770 -0.037031100 4 6 -0.017923337 -0.004096835 -0.005465375 5 6 0.003586982 -0.124376708 0.052110642 6 6 0.000604976 0.011275217 0.049402076 7 1 0.004043214 -0.012286288 0.014627066 8 1 0.017446242 0.044115798 -0.025245485 9 1 0.003081964 -0.052358603 0.014296588 10 1 -0.005925926 0.010739396 -0.001930937 11 1 0.009216308 0.016038352 -0.004604161 12 1 -0.005055814 -0.002052411 0.012289137 13 1 -0.005050452 -0.018623701 0.000295500 14 1 -0.005767994 -0.004868819 0.010132379 15 1 -0.010795200 0.007336448 -0.006098044 16 1 0.000956242 0.011157136 -0.015446442 ------------------------------------------------------------------- Cartesian Forces: Max 0.124376708 RMS 0.032271120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075306931 RMS 0.027672635 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 --- -0.13227 -0.06731 -0.04680 -0.02823 0.00994 Eigenvalues --- 0.01207 0.01341 0.02118 0.02352 0.02446 Eigenvalues --- 0.02569 0.02645 0.02810 0.02990 0.03068 Eigenvalues --- 0.05444 0.05868 0.05924 0.06077 0.06132 Eigenvalues --- 0.07027 0.07508 0.07650 0.11919 0.12660 Eigenvalues --- 0.12887 0.14026 0.23509 0.31868 0.33073 Eigenvalues --- 0.35014 0.35146 0.35238 0.35441 0.35670 Eigenvalues --- 0.35770 0.35886 0.35930 0.36957 0.39977 Eigenvalues --- 0.43591 0.846511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D9 1 0.57690 -0.57684 0.17868 -0.17740 0.17691 D29 D2 D25 D1 D24 1 -0.17529 0.16014 -0.15931 0.15869 -0.15814 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05010 0.05010 -0.00066 -0.13227 2 R2 0.00408 0.00408 0.00538 -0.06731 3 R3 0.00300 0.00300 0.01702 -0.04680 4 R4 -0.05856 -0.05856 0.00134 -0.02823 5 R5 0.00000 0.00000 -0.00036 0.00994 6 R6 0.57690 0.57690 -0.00155 0.01207 7 R7 -0.00408 -0.00408 0.00226 0.01341 8 R8 -0.00300 -0.00300 -0.00066 0.02118 9 R9 -0.05029 -0.05029 -0.00737 0.02352 10 R10 -0.00300 -0.00300 0.00036 0.02446 11 R11 -0.00408 -0.00408 -0.00010 0.02569 12 R12 0.05859 0.05859 -0.00273 0.02645 13 R13 0.00000 0.00000 0.01362 0.02810 14 R14 0.00300 0.00300 0.00098 0.02990 15 R15 0.00408 0.00408 0.00134 0.03068 16 R16 -0.57684 -0.57684 -0.00003 0.05444 17 A1 -0.01187 -0.01187 -0.00114 0.05868 18 A2 -0.01248 -0.01248 0.00690 0.05924 19 A3 -0.02799 -0.02799 0.00644 0.06077 20 A4 -0.00156 -0.00156 0.00123 0.06132 21 A5 -0.00875 -0.00875 0.00044 0.07027 22 A6 0.01029 0.01029 -0.00288 0.07508 23 A7 -0.11854 -0.11854 -0.00079 0.07650 24 A8 0.03743 0.03743 0.00025 0.11919 25 A9 0.03791 0.03791 0.00128 0.12660 26 A10 -0.04236 -0.04236 -0.00979 0.12887 27 A11 -0.01272 -0.01272 0.00131 0.14026 28 A12 0.02643 0.02643 0.00014 0.23509 29 A13 -0.10688 -0.10688 -0.00212 0.31868 30 A14 0.01046 0.01046 0.01004 0.33073 31 A15 -0.03551 -0.03551 -0.00057 0.35014 32 A16 0.00957 0.00957 -0.00001 0.35146 33 A17 0.01663 0.01663 0.00017 0.35238 34 A18 0.02761 0.02761 0.00039 0.35441 35 A19 0.00273 0.00273 -0.00083 0.35670 36 A20 0.00810 0.00810 0.00013 0.35770 37 A21 -0.01072 -0.01072 -0.01293 0.35886 38 A22 -0.03562 -0.03562 -0.00006 0.35930 39 A23 -0.04240 -0.04240 -0.00383 0.36957 40 A24 -0.02576 -0.02576 -0.00083 0.39977 41 A25 0.10599 0.10599 -0.02661 0.43591 42 A26 0.03304 0.03304 0.12276 0.84651 43 A27 -0.00840 -0.00840 0.000001000.00000 44 A28 0.11904 0.11904 0.000001000.00000 45 A29 0.01148 0.01148 0.000001000.00000 46 A30 0.04549 0.04549 0.000001000.00000 47 D1 0.15869 0.15869 0.000001000.00000 48 D2 0.16014 0.16014 0.000001000.00000 49 D3 0.00302 0.00302 0.000001000.00000 50 D4 0.00447 0.00447 0.000001000.00000 51 D5 0.05699 0.05699 0.000001000.00000 52 D6 0.17868 0.17868 0.000001000.00000 53 D7 -0.00830 -0.00830 0.000001000.00000 54 D8 0.05522 0.05522 0.000001000.00000 55 D9 0.17691 0.17691 0.000001000.00000 56 D10 -0.01007 -0.01007 0.000001000.00000 57 D11 -0.00227 -0.00227 0.000001000.00000 58 D12 -0.02058 -0.02058 0.000001000.00000 59 D13 -0.00216 -0.00216 0.000001000.00000 60 D14 0.01124 0.01124 0.000001000.00000 61 D15 -0.00707 -0.00707 0.000001000.00000 62 D16 0.01135 0.01135 0.000001000.00000 63 D17 0.00812 0.00812 0.000001000.00000 64 D18 -0.01019 -0.01019 0.000001000.00000 65 D19 0.00823 0.00823 0.000001000.00000 66 D20 -0.05707 -0.05707 0.000001000.00000 67 D21 -0.05824 -0.05824 0.000001000.00000 68 D22 -0.00224 -0.00224 0.000001000.00000 69 D23 -0.00341 -0.00341 0.000001000.00000 70 D24 -0.15814 -0.15814 0.000001000.00000 71 D25 -0.15931 -0.15931 0.000001000.00000 72 D26 0.00887 0.00887 0.000001000.00000 73 D27 -0.17740 -0.17740 0.000001000.00000 74 D28 0.01098 0.01098 0.000001000.00000 75 D29 -0.17529 -0.17529 0.000001000.00000 76 D30 0.05566 0.05566 0.000001000.00000 77 D31 0.05711 0.05711 0.000001000.00000 78 D32 -0.00211 -0.00211 0.000001000.00000 79 D33 -0.00992 -0.00992 0.000001000.00000 80 D34 -0.01182 -0.01182 0.000001000.00000 81 D35 0.00172 0.00172 0.000001000.00000 82 D36 -0.00609 -0.00609 0.000001000.00000 83 D37 -0.00799 -0.00799 0.000001000.00000 84 D38 0.01928 0.01928 0.000001000.00000 85 D39 0.01147 0.01147 0.000001000.00000 86 D40 0.00958 0.00958 0.000001000.00000 87 D41 -0.05910 -0.05910 0.000001000.00000 88 D42 -0.05699 -0.05699 0.000001000.00000 RFO step: Lambda0=3.335269754D-06 Lambda=-6.82121578D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.08551166 RMS(Int)= 0.00756624 Iteration 2 RMS(Cart)= 0.00801695 RMS(Int)= 0.00325348 Iteration 3 RMS(Cart)= 0.00012379 RMS(Int)= 0.00325279 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00325279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 -0.05507 0.00000 0.00258 -0.00263 2.61889 R2 2.05980 -0.01209 0.00000 -0.00904 -0.00904 2.05076 R3 2.06139 -0.01122 0.00000 -0.00585 -0.00585 2.05554 R4 2.69344 -0.05784 0.00000 -0.04670 -0.05035 2.64309 R5 2.04599 -0.02856 0.00000 -0.01824 -0.01824 2.02775 R6 4.65134 0.07462 0.00000 -0.04162 -0.04083 4.61051 R7 2.05755 -0.01228 0.00000 -0.00783 -0.00783 2.04972 R8 2.06156 -0.01066 0.00000 -0.00501 -0.00501 2.05655 R9 2.63094 -0.05580 0.00000 0.02070 0.02358 2.65452 R10 2.05809 -0.01136 0.00000 -0.01078 -0.01078 2.04731 R11 2.06112 -0.01196 0.00000 -0.00705 -0.00705 2.05407 R12 2.70846 -0.05796 0.00000 -0.01757 -0.01216 2.69630 R13 2.07091 -0.03168 0.00000 0.01355 0.01355 2.08447 R14 2.05780 -0.01088 0.00000 -0.01062 -0.01062 2.04718 R15 2.05876 -0.01201 0.00000 -0.00591 -0.00591 2.05285 R16 4.64989 0.07531 0.00000 -0.04802 -0.04858 4.60131 A1 2.11817 -0.00355 0.00000 0.03117 0.03145 2.14963 A2 2.13363 -0.00795 0.00000 -0.04566 -0.04501 2.08862 A3 1.95965 0.01052 0.00000 0.01422 0.01382 1.97347 A4 2.19749 0.04273 0.00000 -0.03270 -0.03253 2.16496 A5 1.95888 -0.02103 0.00000 0.05763 0.05683 2.01570 A6 2.12667 -0.02200 0.00000 -0.02578 -0.02645 2.10022 A7 1.47215 0.03613 0.00000 -0.04445 -0.04296 1.42919 A8 2.12641 -0.00521 0.00000 0.02053 0.01779 2.14419 A9 2.00414 -0.00613 0.00000 0.00437 0.00592 2.01006 A10 1.79132 0.00715 0.00000 -0.00287 -0.00314 1.78818 A11 1.97672 -0.04114 0.00000 0.01141 0.01115 1.98787 A12 1.99826 0.00900 0.00000 -0.00265 -0.00270 1.99555 A13 1.37921 0.03362 0.00000 0.11916 0.13036 1.50957 A14 1.88548 -0.04245 0.00000 -0.10561 -0.10596 1.77952 A15 1.82380 0.00941 0.00000 -0.00492 -0.01308 1.81071 A16 2.15128 -0.00717 0.00000 -0.01980 -0.01954 2.13174 A17 2.09157 -0.00421 0.00000 -0.00845 -0.00958 2.08199 A18 1.96552 0.01040 0.00000 0.02289 0.02229 1.98781 A19 2.13404 0.03955 0.00000 -0.13336 -0.13807 1.99597 A20 1.99026 -0.01997 0.00000 0.10449 0.10054 2.09080 A21 2.15659 -0.02099 0.00000 0.01940 0.01794 2.17454 A22 2.02404 -0.00559 0.00000 0.02880 0.02738 2.05142 A23 2.09572 -0.00524 0.00000 -0.02211 -0.02502 2.07070 A24 2.00519 0.00876 0.00000 0.00833 0.00960 2.01479 A25 1.32756 0.03173 0.00000 0.03013 0.02817 1.35572 A26 1.80019 0.00812 0.00000 -0.03334 -0.03296 1.76723 A27 1.95542 -0.04005 0.00000 0.00357 0.00502 1.96044 A28 1.52443 0.03783 0.00000 0.04736 0.06298 1.58741 A29 1.91127 -0.04334 0.00000 -0.08986 -0.09447 1.81680 A30 1.80786 0.00794 0.00000 0.01571 0.01024 1.81810 D1 -2.69878 -0.02421 0.00000 -0.03922 -0.03995 -2.73873 D2 0.46070 -0.00453 0.00000 0.01474 0.01495 0.47565 D3 0.01413 -0.02454 0.00000 -0.03648 -0.03623 -0.02211 D4 -3.10958 -0.00486 0.00000 0.01748 0.01866 -3.09092 D5 -1.90845 0.05471 0.00000 0.02937 0.02817 -1.88027 D6 2.60536 0.02426 0.00000 0.05953 0.05869 2.66405 D7 0.06452 0.02533 0.00000 0.02190 0.02133 0.08586 D8 1.21365 0.03337 0.00000 -0.02866 -0.02846 1.18520 D9 -0.55573 0.00291 0.00000 0.00149 0.00206 -0.55366 D10 -3.09656 0.00399 0.00000 -0.03613 -0.03530 -3.13186 D11 -0.10762 -0.00068 0.00000 -0.04518 -0.03953 -0.14715 D12 2.01514 0.00178 0.00000 -0.03180 -0.03075 1.98440 D13 -2.17150 -0.00192 0.00000 -0.05937 -0.05807 -2.22957 D14 2.01121 0.00143 0.00000 -0.03318 -0.02932 1.98188 D15 -2.14921 0.00389 0.00000 -0.01981 -0.02054 -2.16975 D16 -0.05267 0.00019 0.00000 -0.04738 -0.04786 -0.10053 D17 -2.10828 -0.00580 0.00000 -0.03196 -0.02849 -2.13677 D18 0.01449 -0.00334 0.00000 -0.01858 -0.01971 -0.00522 D19 2.11103 -0.00704 0.00000 -0.04616 -0.04703 2.06400 D20 1.78881 -0.05618 0.00000 -0.16688 -0.15995 1.62885 D21 -1.28244 -0.03355 0.00000 -0.02342 -0.01723 -1.29968 D22 -0.03449 -0.02671 0.00000 -0.11591 -0.11561 -0.15010 D23 -3.10574 -0.00407 0.00000 0.02755 0.02711 -3.07863 D24 -2.73987 -0.02652 0.00000 -0.10658 -0.10277 -2.84264 D25 0.47207 -0.00389 0.00000 0.03688 0.03995 0.51202 D26 0.11418 0.02773 0.00000 0.10406 0.10275 0.21693 D27 2.65169 0.02717 0.00000 0.13333 0.12737 2.77906 D28 -3.10453 0.00330 0.00000 -0.05065 -0.04493 3.13372 D29 -0.56701 0.00274 0.00000 -0.02138 -0.02032 -0.58733 D30 1.89018 -0.05296 0.00000 -0.01188 -0.01255 1.87762 D31 -1.23353 -0.03328 0.00000 0.04208 0.04234 -1.19119 D32 -0.01874 -0.00222 0.00000 0.08945 0.08780 0.06907 D33 -2.05474 -0.00491 0.00000 0.05233 0.05131 -2.00344 D34 2.08134 0.00262 0.00000 0.07997 0.08056 2.16190 D35 -2.10474 -0.00134 0.00000 0.04814 0.04741 -2.05733 D36 2.14244 -0.00403 0.00000 0.01101 0.01092 2.15335 D37 -0.00466 0.00350 0.00000 0.03865 0.04017 0.03550 D38 2.06720 0.00174 0.00000 0.04971 0.04843 2.11562 D39 0.03119 -0.00095 0.00000 0.01259 0.01193 0.04312 D40 -2.11592 0.00658 0.00000 0.04023 0.04119 -2.07473 D41 -1.81337 0.05801 0.00000 0.17711 0.17222 -1.64115 D42 1.25111 0.03358 0.00000 0.02240 0.02454 1.27564 Item Value Threshold Converged? Maximum Force 0.075307 0.000450 NO RMS Force 0.027673 0.000300 NO Maximum Displacement 0.382778 0.001800 NO RMS Displacement 0.087679 0.001200 NO Predicted change in Energy=-4.159635D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016234 -0.445792 0.059598 2 6 0 0.057110 0.008252 1.366908 3 6 0 1.243735 0.403051 1.993259 4 6 0 0.908866 -1.699803 3.184215 5 6 0 -0.349525 -1.751983 2.562164 6 6 0 -0.371495 -2.486659 1.339222 7 1 0 -0.924820 -0.406186 -0.532512 8 1 0 -0.862827 -0.021708 1.918480 9 1 0 -1.160620 -1.090158 2.909778 10 1 0 0.492220 -3.097720 1.106444 11 1 0 -1.322720 -2.865755 0.976522 12 1 0 0.885940 -0.489880 -0.546480 13 1 0 1.270365 1.127286 2.800275 14 1 0 2.124011 0.411982 1.353422 15 1 0 1.748224 -2.290425 2.837263 16 1 0 0.972945 -1.416464 4.231643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385855 0.000000 3 C 2.459086 1.398664 0.000000 4 C 3.491645 2.635440 2.439777 0.000000 5 C 2.842544 2.166198 2.739763 1.404712 0.000000 6 C 2.434910 2.531610 3.374486 2.379593 1.426821 7 H 1.085215 2.178013 3.425933 4.341648 3.423325 8 H 2.086147 1.073039 2.150260 2.748997 1.916158 9 H 3.138208 2.251625 2.974996 2.174800 1.103051 10 H 2.896055 3.147098 3.688714 2.538680 2.153756 11 H 2.898944 3.211891 4.278497 3.348630 2.168376 12 H 1.087747 2.143863 2.715809 3.922056 3.575324 13 H 3.411923 2.186039 1.084666 2.875852 3.312239 14 H 2.643938 2.106006 1.088282 3.047625 3.501740 15 H 3.772454 3.210253 2.867345 1.083389 2.183151 16 H 4.396208 3.327954 2.897296 1.086965 2.156075 6 7 8 9 10 6 C 0.000000 7 H 2.852704 0.000000 8 H 2.579327 2.481739 0.000000 9 H 2.244901 3.517496 1.487595 0.000000 10 H 1.083321 3.455218 3.457948 3.164522 0.000000 11 H 1.086322 2.912900 3.031070 2.629923 1.834311 12 H 3.020619 1.812747 3.058332 4.061337 3.112555 13 H 4.229772 4.275259 2.578421 3.292223 4.617926 14 H 3.824901 3.677162 3.070600 3.932870 3.878369 15 H 2.603045 4.695839 3.578942 3.147582 2.285827 16 H 3.364363 5.226791 3.265904 2.530988 3.581143 11 12 13 14 15 11 H 0.000000 12 H 3.583643 0.000000 13 H 5.098484 3.736813 0.000000 14 H 4.771328 2.440451 1.825857 0.000000 15 H 3.636490 3.928767 3.451154 3.105802 0.000000 16 H 4.238671 4.867914 2.933928 3.598934 1.819110 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 -1.511263 -0.947050 -0.174450 2 6 0 -0.984243 0.174952 0.445191 3 6 0 -0.941843 1.444942 -0.139266 4 6 0 1.436757 0.920928 -0.281324 5 6 0 1.147338 -0.205979 0.505780 6 6 0 0.881614 -1.392645 -0.240568 7 1 0 -1.872800 -1.812215 0.371876 8 1 0 -0.532508 0.004002 1.403380 9 1 0 0.941612 -0.084217 1.582615 10 1 0 1.122404 -1.384494 -1.296759 11 1 0 0.986911 -2.353780 0.254635 12 1 0 -1.942988 -0.860024 -1.169052 13 1 0 -0.945346 2.360643 0.442094 14 1 0 -1.433958 1.525932 -1.106541 15 1 0 1.588057 0.852721 -1.351925 16 1 0 1.918464 1.780539 0.177501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5000250 3.6510380 2.3706612 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3170551632 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) = -231.484314656 A.U. after 17 cycles Convg = 0.5259D-08 -V/T = 2.0025 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 0.007595015 -0.000318312 0.012241400 2 6 0.028162420 0.087917289 -0.057956802 3 6 -0.017893868 -0.004778412 -0.022123490 4 6 -0.031978996 0.008473398 0.010478789 5 6 0.034578359 -0.100172790 0.021607122 6 6 -0.024261481 0.012143814 0.037888740 7 1 0.001875157 -0.008696468 0.013793813 8 1 0.010954221 0.035588117 -0.019874146 9 1 0.010318191 -0.043797538 0.007773477 10 1 -0.005347576 0.008718599 -0.000533768 11 1 0.007716527 0.012540524 -0.007436833 12 1 -0.005396496 -0.002394621 0.007925081 13 1 -0.005435797 -0.015909104 0.001777229 14 1 -0.003316150 -0.004070388 0.009674975 15 1 -0.009882082 0.005051500 -0.003375714 16 1 0.002312557 0.009704394 -0.011859873 ------------------------------------------------------------------- Cartesian Forces: Max 0.100172790 RMS 0.026373566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052425055 RMS 0.022303897 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 --- -0.20498 -0.05317 -0.03314 -0.00927 0.01210 Eigenvalues --- 0.01349 0.02071 0.02149 0.02322 0.02448 Eigenvalues --- 0.02637 0.02735 0.02764 0.03006 0.03177 Eigenvalues --- 0.05704 0.05863 0.06019 0.06138 0.06361 Eigenvalues --- 0.07120 0.07525 0.07646 0.12006 0.12578 Eigenvalues --- 0.13643 0.15201 0.28764 0.32002 0.33058 Eigenvalues --- 0.35013 0.35147 0.35240 0.35452 0.35664 Eigenvalues --- 0.35772 0.35881 0.35940 0.36897 0.40015 Eigenvalues --- 0.44263 0.847191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.54562 -0.54277 0.23694 -0.23492 -0.23095 R12 A7 D1 A25 D2 1 0.22913 -0.12188 0.11419 0.11250 0.11108 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05086 0.23694 -0.00030 -0.20498 2 R2 0.00409 -0.00282 -0.01808 -0.05317 3 R3 0.00300 -0.00438 0.02203 -0.03314 4 R4 -0.05539 -0.23492 -0.02585 -0.00927 5 R5 0.00001 0.00025 -0.00401 0.01210 6 R6 0.57376 0.54562 0.00268 0.01349 7 R7 -0.00408 0.00249 -0.00007 0.02071 8 R8 -0.00299 0.00430 -0.00304 0.02149 9 R9 -0.05281 -0.23095 -0.01595 0.02322 10 R10 -0.00299 0.00455 -0.00048 0.02448 11 R11 -0.00408 0.00284 -0.00813 0.02637 12 R12 0.05707 0.22913 0.01786 0.02735 13 R13 -0.00001 -0.00034 -0.01273 0.02764 14 R14 0.00300 -0.00409 -0.00067 0.03006 15 R15 0.00409 -0.00226 0.00378 0.03177 16 R16 -0.57361 -0.54277 -0.00060 0.05704 17 A1 -0.01084 -0.02389 -0.00178 0.05863 18 A2 -0.01419 -0.03437 0.00054 0.06019 19 A3 -0.02773 0.01255 0.00602 0.06138 20 A4 -0.00037 0.00316 0.01325 0.06361 21 A5 -0.00970 -0.00131 0.00090 0.07120 22 A6 0.01000 -0.00165 -0.00504 0.07525 23 A7 -0.11336 -0.12188 -0.00200 0.07646 24 A8 0.03176 0.02992 -0.00009 0.12006 25 A9 0.03573 0.04400 0.00023 0.12578 26 A10 -0.03810 0.02375 -0.01115 0.13643 27 A11 -0.01771 -0.01493 -0.00185 0.15201 28 A12 0.02535 -0.01057 -0.00055 0.28764 29 A13 -0.10960 -0.10541 -0.00779 0.32002 30 A14 0.00690 -0.01349 0.01658 0.33058 31 A15 -0.03155 0.01432 -0.00082 0.35013 32 A16 0.00682 0.02708 0.00032 0.35147 33 A17 0.02376 0.02994 0.00103 0.35240 34 A18 0.02690 -0.00964 -0.00106 0.35452 35 A19 0.00197 0.00681 -0.00201 0.35664 36 A20 0.00923 0.00513 0.00068 0.35772 37 A21 -0.01096 -0.01117 -0.02059 0.35881 38 A22 -0.03032 -0.03537 -0.00017 0.35940 39 A23 -0.04565 -0.03569 0.00313 0.36897 40 A24 -0.02328 0.00660 -0.00486 0.40015 41 A25 0.10722 0.11250 -0.03409 0.44263 42 A26 0.02560 -0.02225 0.19776 0.84719 43 A27 -0.00147 0.01542 0.000001000.00000 44 A28 0.11472 0.10959 0.000001000.00000 45 A29 0.01451 0.01853 0.000001000.00000 46 A30 0.04620 -0.01605 0.000001000.00000 47 D1 0.16237 0.11419 0.000001000.00000 48 D2 0.16302 0.11108 0.000001000.00000 49 D3 0.00632 -0.01256 0.000001000.00000 50 D4 0.00697 -0.01568 0.000001000.00000 51 D5 0.06256 0.05655 0.000001000.00000 52 D6 0.18056 0.10619 0.000001000.00000 53 D7 -0.00651 -0.01294 0.000001000.00000 54 D8 0.06108 0.05984 0.000001000.00000 55 D9 0.17908 0.10948 0.000001000.00000 56 D10 -0.00799 -0.00965 0.000001000.00000 57 D11 -0.00393 -0.00217 0.000001000.00000 58 D12 -0.01972 0.00243 0.000001000.00000 59 D13 0.00065 -0.00808 0.000001000.00000 60 D14 0.01033 0.00687 0.000001000.00000 61 D15 -0.00546 0.01148 0.000001000.00000 62 D16 0.01491 0.00096 0.000001000.00000 63 D17 0.00548 0.00165 0.000001000.00000 64 D18 -0.01031 0.00626 0.000001000.00000 65 D19 0.01006 -0.00426 0.000001000.00000 66 D20 -0.06441 -0.06505 0.000001000.00000 67 D21 -0.06407 -0.06732 0.000001000.00000 68 D22 -0.00410 0.01533 0.000001000.00000 69 D23 -0.00376 0.01307 0.000001000.00000 70 D24 -0.16054 -0.10566 0.000001000.00000 71 D25 -0.16020 -0.10793 0.000001000.00000 72 D26 0.00802 0.00614 0.000001000.00000 73 D27 -0.17729 -0.10710 0.000001000.00000 74 D28 0.01060 0.01097 0.000001000.00000 75 D29 -0.17471 -0.10227 0.000001000.00000 76 D30 0.06169 0.06577 0.000001000.00000 77 D31 0.06234 0.06265 0.000001000.00000 78 D32 -0.00482 -0.00308 0.000001000.00000 79 D33 -0.00938 -0.00148 0.000001000.00000 80 D34 -0.01040 -0.01002 0.000001000.00000 81 D35 -0.00083 0.00742 0.000001000.00000 82 D36 -0.00539 0.00902 0.000001000.00000 83 D37 -0.00640 0.00048 0.000001000.00000 84 D38 0.01734 -0.00148 0.000001000.00000 85 D39 0.01279 0.00012 0.000001000.00000 86 D40 0.01177 -0.00842 0.000001000.00000 87 D41 -0.06627 -0.06905 0.000001000.00000 88 D42 -0.06369 -0.06422 0.000001000.00000 RFO step: Lambda0=4.259684156D-07 Lambda=-8.46401666D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.08662620 RMS(Int)= 0.00656756 Iteration 2 RMS(Cart)= 0.00712203 RMS(Int)= 0.00260940 Iteration 3 RMS(Cart)= 0.00007904 RMS(Int)= 0.00260898 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00260898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61889 -0.03839 0.00000 0.00687 0.00835 2.62723 R2 2.05076 -0.00941 0.00000 -0.01083 -0.01083 2.03992 R3 2.05554 -0.00879 0.00000 -0.01320 -0.01320 2.04235 R4 2.64309 -0.03909 0.00000 -0.03209 -0.02799 2.61510 R5 2.02775 -0.02060 0.00000 0.01429 0.01429 2.04204 R6 4.61051 0.05243 0.00000 -0.06101 -0.06179 4.54872 R7 2.04972 -0.00943 0.00000 -0.00943 -0.00943 2.04029 R8 2.05655 -0.00840 0.00000 -0.01337 -0.01337 2.04319 R9 2.65452 -0.04227 0.00000 -0.00422 -0.00829 2.64623 R10 2.04731 -0.00933 0.00000 -0.00931 -0.00931 2.03800 R11 2.05407 -0.00876 0.00000 -0.01188 -0.01188 2.04218 R12 2.69630 -0.04263 0.00000 -0.04188 -0.04322 2.65308 R13 2.08447 -0.03142 0.00000 -0.03068 -0.03068 2.05379 R14 2.04718 -0.00907 0.00000 -0.00936 -0.00936 2.03782 R15 2.05285 -0.00865 0.00000 -0.01055 -0.01055 2.04230 R16 4.60131 0.05178 0.00000 -0.06892 -0.06820 4.53312 A1 2.14963 -0.00406 0.00000 -0.00475 -0.00535 2.14428 A2 2.08862 -0.00654 0.00000 -0.02687 -0.02619 2.06244 A3 1.97347 0.00901 0.00000 0.02617 0.02518 1.99864 A4 2.16496 0.04082 0.00000 -0.10131 -0.10568 2.05929 A5 2.01570 -0.01958 0.00000 0.09198 0.08889 2.10459 A6 2.10022 -0.02220 0.00000 0.00075 -0.00010 2.10013 A7 1.42919 0.02915 0.00000 0.02884 0.04115 1.47034 A8 2.14419 -0.00586 0.00000 -0.02497 -0.02719 2.11700 A9 2.01006 -0.00283 0.00000 0.03762 0.03662 2.04668 A10 1.78818 0.00456 0.00000 0.01156 0.00768 1.79586 A11 1.98787 -0.03378 0.00000 -0.09129 -0.09517 1.89270 A12 1.99555 0.00759 0.00000 0.01229 0.01275 2.00830 A13 1.50957 0.03245 0.00000 0.07461 0.07377 1.58334 A14 1.77952 -0.03586 0.00000 -0.02629 -0.02426 1.75526 A15 1.81071 0.00494 0.00000 -0.04787 -0.04945 1.76126 A16 2.13174 -0.00745 0.00000 -0.05572 -0.05553 2.07621 A17 2.08199 -0.00145 0.00000 0.03943 0.04091 2.12290 A18 1.98781 0.00766 0.00000 0.01396 0.01281 2.00062 A19 1.99597 0.03863 0.00000 -0.02756 -0.02908 1.96688 A20 2.09080 -0.02008 0.00000 0.04941 0.04764 2.13844 A21 2.17454 -0.02246 0.00000 -0.03896 -0.03911 2.13543 A22 2.05142 -0.00402 0.00000 0.00233 0.00299 2.05441 A23 2.07070 -0.00229 0.00000 0.02667 0.02432 2.09502 A24 2.01479 0.00601 0.00000 0.00203 0.00152 2.01631 A25 1.35572 0.03079 0.00000 0.11559 0.12368 1.47940 A26 1.76723 0.00366 0.00000 -0.01056 -0.01684 1.75039 A27 1.96044 -0.03359 0.00000 -0.09889 -0.09843 1.86201 A28 1.58741 0.03096 0.00000 -0.00946 -0.00665 1.58076 A29 1.81680 -0.03629 0.00000 -0.02611 -0.02711 1.78969 A30 1.81810 0.00544 0.00000 -0.01818 -0.01892 1.79918 D1 -2.73873 -0.01858 0.00000 -0.10360 -0.10147 -2.84019 D2 0.47565 -0.00216 0.00000 0.03141 0.03421 0.50986 D3 -0.02211 -0.02099 0.00000 -0.11315 -0.11315 -0.13526 D4 -3.09092 -0.00457 0.00000 0.02186 0.02253 -3.06839 D5 -1.88027 0.04426 0.00000 0.17308 0.16998 -1.71029 D6 2.66405 0.02024 0.00000 0.14024 0.13544 2.79949 D7 0.08586 0.01990 0.00000 0.08668 0.08540 0.17126 D8 1.18520 0.02737 0.00000 0.03516 0.03820 1.22339 D9 -0.55366 0.00335 0.00000 0.00232 0.00366 -0.55001 D10 -3.13186 0.00300 0.00000 -0.05124 -0.04638 3.10494 D11 -0.14715 0.00583 0.00000 0.09465 0.09432 -0.05283 D12 1.98440 0.00289 0.00000 0.05179 0.05129 2.03569 D13 -2.22957 -0.00099 0.00000 0.03881 0.03954 -2.19003 D14 1.98188 0.00468 0.00000 0.07366 0.07419 2.05608 D15 -2.16975 0.00174 0.00000 0.03080 0.03116 -2.13859 D16 -0.10053 -0.00214 0.00000 0.01782 0.01941 -0.08112 D17 -2.13677 -0.00197 0.00000 0.04508 0.04440 -2.09236 D18 -0.00522 -0.00490 0.00000 0.00222 0.00137 -0.00385 D19 2.06400 -0.00879 0.00000 -0.01076 -0.01038 2.05362 D20 1.62885 -0.04698 0.00000 -0.05526 -0.05701 1.57185 D21 -1.29968 -0.02567 0.00000 0.03232 0.03259 -1.26708 D22 -0.15010 -0.02444 0.00000 -0.06719 -0.06717 -0.21727 D23 -3.07863 -0.00313 0.00000 0.02039 0.02244 -3.05619 D24 -2.84264 -0.02316 0.00000 -0.06534 -0.06573 -2.90837 D25 0.51202 -0.00185 0.00000 0.02224 0.02387 0.53589 D26 0.21693 0.02353 0.00000 0.03950 0.03856 0.25549 D27 2.77906 0.02495 0.00000 0.09564 0.09420 2.87326 D28 3.13372 0.00192 0.00000 -0.04046 -0.03871 3.09501 D29 -0.58733 0.00335 0.00000 0.01569 0.01694 -0.57040 D30 1.87762 -0.04318 0.00000 -0.16507 -0.16039 1.71723 D31 -1.19119 -0.02676 0.00000 -0.03007 -0.02471 -1.21590 D32 0.06907 -0.00426 0.00000 -0.02199 -0.01726 0.05181 D33 -2.00344 -0.00353 0.00000 -0.01754 -0.01460 -2.01804 D34 2.16190 0.00356 0.00000 0.00003 0.00315 2.16505 D35 -2.05733 -0.00264 0.00000 -0.02992 -0.02866 -2.08599 D36 2.15335 -0.00191 0.00000 -0.02546 -0.02600 2.12735 D37 0.03550 0.00518 0.00000 -0.00789 -0.00825 0.02725 D38 2.11562 0.00057 0.00000 -0.00729 -0.00665 2.10897 D39 0.04312 0.00130 0.00000 -0.00283 -0.00400 0.03912 D40 -2.07473 0.00839 0.00000 0.01474 0.01375 -2.06098 D41 -1.64115 0.04863 0.00000 0.07407 0.07262 -1.56853 D42 1.27564 0.02702 0.00000 -0.00588 -0.00465 1.27099 Item Value Threshold Converged? Maximum Force 0.052425 0.000450 NO RMS Force 0.022304 0.000300 NO Maximum Displacement 0.392056 0.001800 NO RMS Displacement 0.087850 0.001200 NO Predicted change in Energy=-4.322339D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021618 -0.458996 0.141020 2 6 0 0.002419 0.127479 1.401308 3 6 0 1.235436 0.400233 1.967282 4 6 0 0.885685 -1.673472 3.138372 5 6 0 -0.381862 -1.807548 2.558498 6 6 0 -0.349889 -2.508980 1.342750 7 1 0 -0.899372 -0.461148 -0.487329 8 1 0 -0.896708 0.185759 1.997861 9 1 0 -1.226782 -1.189966 2.851546 10 1 0 0.544198 -3.064082 1.107484 11 1 0 -1.264611 -2.897671 0.918255 12 1 0 0.912560 -0.558667 -0.393234 13 1 0 1.338454 1.115536 2.769420 14 1 0 2.105527 0.293154 1.334443 15 1 0 1.702542 -2.260484 2.749470 16 1 0 1.009194 -1.353109 4.163056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390272 0.000000 3 C 2.377749 1.383854 0.000000 4 C 3.358909 2.653484 2.407079 0.000000 5 C 2.791517 2.287158 2.799908 1.400324 0.000000 6 C 2.398822 2.660539 3.371471 2.334304 1.403950 7 H 1.079481 2.174087 3.365189 4.219226 3.370114 8 H 2.151592 1.080603 2.143121 2.816812 2.133695 9 H 3.055108 2.312961 3.061563 2.185993 1.086818 10 H 2.835608 3.250526 3.635731 2.484937 2.131175 11 H 2.845394 3.315153 4.269293 3.324358 2.158243 12 H 1.080764 2.125920 2.568225 3.703479 3.456582 13 H 3.352227 2.152435 1.079674 2.849507 3.398292 14 H 2.552398 2.110683 1.081208 2.934246 3.478271 15 H 3.608614 3.226504 2.812369 1.078463 2.141580 16 H 4.247209 3.291351 2.819010 1.080678 2.171672 6 7 8 9 10 6 C 0.000000 7 H 2.800845 0.000000 8 H 2.826624 2.568008 0.000000 9 H 2.187511 3.433141 1.652376 0.000000 10 H 1.078369 3.376772 3.664758 3.112946 0.000000 11 H 1.080738 2.836496 3.287620 2.579787 1.826278 12 H 2.900196 1.816992 3.089492 3.937502 2.943628 13 H 4.245351 4.254434 2.540814 3.450002 4.567502 14 H 3.725734 3.594056 3.076536 3.950384 3.709487 15 H 2.500617 4.525973 3.647618 3.120475 2.164174 16 H 3.337255 5.105320 3.269350 2.597357 3.532728 11 12 13 14 15 11 H 0.000000 12 H 3.454131 0.000000 13 H 5.129190 3.603710 0.000000 14 H 4.659658 2.265754 1.823149 0.000000 15 H 3.544482 3.660170 3.395654 2.947162 0.000000 16 H 4.252599 4.626042 2.853917 3.451548 1.817219 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 1.184530 1.223817 -0.186725 2 6 0 1.083406 0.026869 0.513236 3 6 0 1.264127 -1.152599 -0.187653 4 6 0 -1.141592 -1.198340 -0.254370 5 6 0 -1.202858 -0.036095 0.524307 6 6 0 -1.211805 1.134904 -0.250132 7 1 0 1.329332 2.176444 0.299911 8 1 0 0.685010 0.009225 1.517562 9 1 0 -0.965526 -0.030124 1.584878 10 1 0 -1.414680 1.037080 -1.304718 11 1 0 -1.503425 2.075582 0.194925 12 1 0 1.523623 1.188032 -1.212291 13 1 0 1.508686 -2.074165 0.318906 14 1 0 1.633015 -1.075051 -1.201023 15 1 0 -1.311455 -1.124596 -1.316816 16 1 0 -1.339427 -2.173760 0.166680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897890 3.6252966 2.4196856 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 228.1463122242 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) = -231.522664814 A.U. after 15 cycles Convg = 0.9352D-08 -V/T = 2.0021 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 -0.011139491 -0.001405062 0.015607249 2 6 0.034328944 0.049513144 -0.051727978 3 6 -0.017708107 0.002832764 0.000928671 4 6 -0.026813846 0.009991970 0.012678896 5 6 0.042600154 -0.070202409 0.006441312 6 6 -0.025464421 0.011637531 0.017913403 7 1 -0.000169502 -0.006528614 0.008912086 8 1 0.010054993 0.022927952 -0.018367696 9 1 0.006594304 -0.028869993 0.009131385 10 1 -0.003874181 0.004808716 -0.002033004 11 1 0.004277182 0.009945118 -0.006102042 12 1 -0.004082616 -0.001497432 0.003441072 13 1 -0.001795858 -0.012204873 0.004712301 14 1 -0.002327860 -0.002704496 0.006161524 15 1 -0.004155609 0.003884305 0.000008166 16 1 -0.000324084 0.007871378 -0.007705344 ------------------------------------------------------------------- Cartesian Forces: Max 0.070202409 RMS 0.019642545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041251301 RMS 0.016298287 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 --- -0.20478 -0.04207 -0.01581 0.00868 0.01223 Eigenvalues --- 0.01650 0.02070 0.02115 0.02168 0.02470 Eigenvalues --- 0.02564 0.02662 0.02743 0.03055 0.03244 Eigenvalues --- 0.05692 0.05864 0.06025 0.06166 0.06657 Eigenvalues --- 0.07099 0.07569 0.07794 0.11643 0.12407 Eigenvalues --- 0.14226 0.16436 0.28710 0.32045 0.33079 Eigenvalues --- 0.35014 0.35146 0.35239 0.35458 0.35666 Eigenvalues --- 0.35772 0.35877 0.35940 0.36937 0.40007 Eigenvalues --- 0.44937 0.846731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 R4 1 0.54583 -0.54388 -0.23818 0.23358 0.23243 R12 D1 A7 D2 A25 1 -0.22861 -0.11215 0.11171 -0.11145 -0.11137 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05285 -0.23818 -0.00161 -0.20478 2 R2 0.00412 0.00288 0.00445 -0.04207 3 R3 0.00303 0.00453 -0.00299 -0.01581 4 R4 -0.05280 0.23243 -0.02873 0.00868 5 R5 0.00003 -0.00064 -0.00742 0.01223 6 R6 0.57116 -0.54388 0.02286 0.01650 7 R7 -0.00405 -0.00244 0.00009 0.02070 8 R8 -0.00297 -0.00413 0.02246 0.02115 9 R9 -0.05507 0.23358 -0.00154 0.02168 10 R10 -0.00296 -0.00448 0.00326 0.02470 11 R11 -0.00405 -0.00273 -0.01311 0.02564 12 R12 0.05529 -0.22861 0.00627 0.02662 13 R13 0.00001 0.00077 -0.00063 0.02743 14 R14 0.00303 0.00415 -0.00621 0.03055 15 R15 0.00412 0.00233 -0.00695 0.03244 16 R16 -0.57090 0.54583 -0.00050 0.05692 17 A1 -0.01667 0.02499 -0.00122 0.05864 18 A2 -0.01208 0.03346 0.00207 0.06025 19 A3 -0.02749 -0.01094 0.00196 0.06166 20 A4 0.00048 -0.00081 0.01307 0.06657 21 A5 -0.01156 0.00043 0.00190 0.07099 22 A6 0.01113 0.00024 -0.00388 0.07569 23 A7 -0.10818 0.11171 -0.00768 0.07794 24 A8 0.03306 -0.02822 0.00005 0.11643 25 A9 0.02862 -0.03768 0.00031 0.12407 26 A10 -0.04017 -0.02150 -0.00604 0.14226 27 A11 -0.01955 0.01952 0.00014 0.16436 28 A12 0.02250 0.00960 0.00065 0.28710 29 A13 -0.11121 0.10382 0.00374 0.32045 30 A14 0.00103 0.01947 0.01523 0.33079 31 A15 -0.02439 -0.01642 -0.00018 0.35014 32 A16 0.00770 -0.02626 0.00015 0.35146 33 A17 0.02455 -0.03068 0.00032 0.35239 34 A18 0.02665 0.00913 -0.00269 0.35458 35 A19 0.00016 -0.00477 -0.00222 0.35666 36 A20 0.01148 -0.00733 0.00009 0.35772 37 A21 -0.01153 0.01179 -0.01230 0.35877 38 A22 -0.02553 0.03023 -0.00013 0.35940 39 A23 -0.04180 0.03287 0.00009 0.36937 40 A24 -0.02034 -0.00756 -0.00292 0.40007 41 A25 0.10925 -0.11137 -0.01224 0.44937 42 A26 0.02247 0.02240 0.14234 0.84673 43 A27 0.00229 -0.01975 0.000001000.00000 44 A28 0.10929 -0.10263 0.000001000.00000 45 A29 0.01825 -0.02071 0.000001000.00000 46 A30 0.04363 0.01655 0.000001000.00000 47 D1 0.16538 -0.11215 0.000001000.00000 48 D2 0.16376 -0.11145 0.000001000.00000 49 D3 0.00902 0.01176 0.000001000.00000 50 D4 0.00740 0.01246 0.000001000.00000 51 D5 0.06889 -0.06656 0.000001000.00000 52 D6 0.18007 -0.10779 0.000001000.00000 53 D7 -0.00648 0.01003 0.000001000.00000 54 D8 0.06770 -0.06723 0.000001000.00000 55 D9 0.17888 -0.10846 0.000001000.00000 56 D10 -0.00767 0.00936 0.000001000.00000 57 D11 -0.00126 -0.00443 0.000001000.00000 58 D12 -0.01791 -0.00594 0.000001000.00000 59 D13 0.00317 0.00481 0.000001000.00000 60 D14 0.00956 -0.01073 0.000001000.00000 61 D15 -0.00710 -0.01225 0.000001000.00000 62 D16 0.01398 -0.00149 0.000001000.00000 63 D17 0.00454 -0.00180 0.000001000.00000 64 D18 -0.01211 -0.00332 0.000001000.00000 65 D19 0.00897 0.00744 0.000001000.00000 66 D20 -0.06840 0.06724 0.000001000.00000 67 D21 -0.06649 0.06613 0.000001000.00000 68 D22 -0.00728 -0.01073 0.000001000.00000 69 D23 -0.00537 -0.01185 0.000001000.00000 70 D24 -0.16414 0.10894 0.000001000.00000 71 D25 -0.16222 0.10783 0.000001000.00000 72 D26 0.00698 -0.00658 0.000001000.00000 73 D27 -0.17934 0.10546 0.000001000.00000 74 D28 0.00963 -0.00925 0.000001000.00000 75 D29 -0.17670 0.10279 0.000001000.00000 76 D30 0.06891 -0.06781 0.000001000.00000 77 D31 0.06728 -0.06712 0.000001000.00000 78 D32 -0.00209 0.00056 0.000001000.00000 79 D33 -0.00643 -0.00136 0.000001000.00000 80 D34 -0.00853 0.00871 0.000001000.00000 81 D35 -0.00244 -0.00752 0.000001000.00000 82 D36 -0.00677 -0.00944 0.000001000.00000 83 D37 -0.00888 0.00063 0.000001000.00000 84 D38 0.01715 0.00209 0.000001000.00000 85 D39 0.01282 0.00017 0.000001000.00000 86 D40 0.01071 0.01023 0.000001000.00000 87 D41 -0.06966 0.06853 0.000001000.00000 88 D42 -0.06701 0.06586 0.000001000.00000 RFO step: Lambda0=1.265141913D-05 Lambda=-5.77479686D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.07263746 RMS(Int)= 0.00475161 Iteration 2 RMS(Cart)= 0.00493509 RMS(Int)= 0.00229004 Iteration 3 RMS(Cart)= 0.00005133 RMS(Int)= 0.00228983 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00228983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62723 -0.02289 0.00000 -0.00165 0.00086 2.62809 R2 2.03992 -0.00504 0.00000 -0.00463 -0.00463 2.03530 R3 2.04235 -0.00509 0.00000 -0.00888 -0.00888 2.03347 R4 2.61510 -0.01818 0.00000 0.02702 0.02926 2.64437 R5 2.04204 -0.01727 0.00000 0.01186 0.01186 2.05390 R6 4.54872 0.03126 0.00000 -0.08791 -0.08730 4.46142 R7 2.04029 -0.00476 0.00000 -0.00533 -0.00533 2.03496 R8 2.04319 -0.00521 0.00000 -0.01003 -0.01003 2.03316 R9 2.64623 -0.02571 0.00000 -0.03441 -0.03666 2.60957 R10 2.03800 -0.00526 0.00000 -0.00349 -0.00349 2.03451 R11 2.04218 -0.00501 0.00000 -0.00752 -0.00752 2.03467 R12 2.65308 -0.02275 0.00000 -0.02274 -0.02531 2.62777 R13 2.05379 -0.01907 0.00000 -0.01229 -0.01229 2.04150 R14 2.03782 -0.00524 0.00000 -0.00336 -0.00336 2.03446 R15 2.04230 -0.00480 0.00000 -0.00806 -0.00806 2.03424 R16 4.53312 0.02841 0.00000 -0.08307 -0.08366 4.44946 A1 2.14428 -0.00441 0.00000 -0.03102 -0.03137 2.11291 A2 2.06244 -0.00207 0.00000 0.02347 0.02451 2.08695 A3 1.99864 0.00526 0.00000 0.01277 0.01140 2.01005 A4 2.05929 0.04115 0.00000 -0.06489 -0.07066 1.98863 A5 2.10459 -0.02206 0.00000 0.00178 0.00070 2.10530 A6 2.10013 -0.02117 0.00000 0.03614 0.03329 2.13342 A7 1.47034 0.02350 0.00000 0.12807 0.13520 1.60554 A8 2.11700 -0.00309 0.00000 -0.00770 -0.00651 2.11049 A9 2.04668 -0.00178 0.00000 0.00201 0.00449 2.05117 A10 1.79586 0.00149 0.00000 -0.04098 -0.04672 1.74914 A11 1.89270 -0.02609 0.00000 -0.11312 -0.11505 1.77765 A12 2.00830 0.00501 0.00000 0.01874 0.01424 2.02254 A13 1.58334 0.02215 0.00000 -0.03313 -0.03378 1.54956 A14 1.75526 -0.02546 0.00000 0.01614 0.01675 1.77202 A15 1.76126 0.00322 0.00000 -0.01721 -0.01715 1.74411 A16 2.07621 -0.00301 0.00000 -0.00279 -0.00121 2.07500 A17 2.12290 -0.00183 0.00000 0.01304 0.01096 2.13386 A18 2.00062 0.00422 0.00000 0.00500 0.00487 2.00550 A19 1.96688 0.04125 0.00000 0.06589 0.06895 2.03583 A20 2.13844 -0.02229 0.00000 -0.04932 -0.05102 2.08742 A21 2.13543 -0.02221 0.00000 -0.01951 -0.02069 2.11474 A22 2.05441 -0.00252 0.00000 -0.01721 -0.01604 2.03837 A23 2.09502 -0.00066 0.00000 0.03583 0.03428 2.12930 A24 2.01631 0.00356 0.00000 0.00346 0.00294 2.01925 A25 1.47940 0.02407 0.00000 0.09156 0.09968 1.57908 A26 1.75039 0.00271 0.00000 -0.00860 -0.01115 1.73923 A27 1.86201 -0.02581 0.00000 -0.10188 -0.10516 1.75685 A28 1.58076 0.02233 0.00000 0.00002 -0.00023 1.58054 A29 1.78969 -0.02571 0.00000 0.00594 0.00546 1.79515 A30 1.79918 0.00199 0.00000 -0.04836 -0.04724 1.75195 D1 -2.84019 -0.01501 0.00000 -0.12928 -0.12644 -2.96663 D2 0.50986 -0.00147 0.00000 0.01124 0.01022 0.52008 D3 -0.13526 -0.01693 0.00000 -0.11161 -0.11101 -0.24626 D4 -3.06839 -0.00339 0.00000 0.02890 0.02565 -3.04274 D5 -1.71029 0.03301 0.00000 0.16764 0.16371 -1.54658 D6 2.79949 0.01723 0.00000 0.13895 0.13656 2.93605 D7 0.17126 0.01547 0.00000 0.10551 0.10547 0.27673 D8 1.22339 0.01936 0.00000 0.02328 0.02026 1.24365 D9 -0.55001 0.00358 0.00000 -0.00541 -0.00690 -0.55690 D10 3.10494 0.00182 0.00000 -0.03886 -0.03798 3.06696 D11 -0.05283 0.00272 0.00000 0.06419 0.06011 0.00728 D12 2.03569 0.00148 0.00000 0.05593 0.05314 2.08883 D13 -2.19003 -0.00109 0.00000 0.06098 0.05809 -2.13194 D14 2.05608 0.00443 0.00000 0.08194 0.07911 2.13519 D15 -2.13859 0.00319 0.00000 0.07368 0.07214 -2.06645 D16 -0.08112 0.00062 0.00000 0.07874 0.07709 -0.00403 D17 -2.09236 -0.00153 0.00000 0.02705 0.02847 -2.06389 D18 -0.00385 -0.00277 0.00000 0.01879 0.02150 0.01766 D19 2.05362 -0.00533 0.00000 0.02385 0.02645 2.08008 D20 1.57185 -0.03420 0.00000 -0.00311 -0.00223 1.56962 D21 -1.26708 -0.01998 0.00000 0.00869 0.00965 -1.25743 D22 -0.21727 -0.01711 0.00000 -0.00243 -0.00225 -0.21951 D23 -3.05619 -0.00288 0.00000 0.00937 0.00964 -3.04656 D24 -2.90837 -0.01659 0.00000 -0.04251 -0.04267 -2.95104 D25 0.53589 -0.00236 0.00000 -0.03071 -0.03079 0.50510 D26 0.25549 0.01581 0.00000 -0.00273 -0.00251 0.25297 D27 2.87326 0.01762 0.00000 0.04336 0.04401 2.91727 D28 3.09501 0.00157 0.00000 -0.02045 -0.02025 3.07476 D29 -0.57040 0.00338 0.00000 0.02563 0.02627 -0.54413 D30 1.71723 -0.03359 0.00000 -0.17733 -0.17354 1.54369 D31 -1.21590 -0.02005 0.00000 -0.03682 -0.03688 -1.25279 D32 0.05181 -0.00366 0.00000 -0.09512 -0.09130 -0.03949 D33 -2.01804 -0.00343 0.00000 -0.07814 -0.07538 -2.09342 D34 2.16505 0.00214 0.00000 -0.06528 -0.06266 2.10238 D35 -2.08599 -0.00298 0.00000 -0.07790 -0.07676 -2.16274 D36 2.12735 -0.00274 0.00000 -0.06092 -0.06084 2.06651 D37 0.02725 0.00283 0.00000 -0.04806 -0.04812 -0.02087 D38 2.10897 -0.00025 0.00000 -0.04957 -0.04969 2.05928 D39 0.03912 -0.00001 0.00000 -0.03259 -0.03378 0.00535 D40 -2.06098 0.00556 0.00000 -0.01972 -0.02106 -2.08203 D41 -1.56853 0.03329 0.00000 -0.00699 -0.00627 -1.57480 D42 1.27099 0.01905 0.00000 -0.02471 -0.02401 1.24699 Item Value Threshold Converged? Maximum Force 0.041251 0.000450 NO RMS Force 0.016298 0.000300 NO Maximum Displacement 0.308795 0.001800 NO RMS Displacement 0.074549 0.001200 NO Predicted change in Energy=-2.859763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039721 -0.466749 0.169444 2 6 0 -0.067820 0.234100 1.370333 3 6 0 1.184555 0.365285 1.980661 4 6 0 0.923578 -1.673348 3.142396 5 6 0 -0.310560 -1.823879 2.541404 6 6 0 -0.333813 -2.497103 1.324902 7 1 0 -0.901887 -0.499358 -0.475230 8 1 0 -0.996813 0.349167 1.922634 9 1 0 -1.133778 -1.195226 2.848306 10 1 0 0.549569 -3.053011 1.060987 11 1 0 -1.252020 -2.841604 0.881047 12 1 0 0.902593 -0.649248 -0.317033 13 1 0 1.329118 1.039404 2.807871 14 1 0 2.054109 0.166954 1.378914 15 1 0 1.757256 -2.242552 2.768109 16 1 0 1.030808 -1.324793 4.155459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390724 0.000000 3 C 2.339153 1.399340 0.000000 4 C 3.349966 2.785936 2.360882 0.000000 5 C 2.746152 2.380254 2.709657 1.380923 0.000000 6 C 2.354551 2.744501 3.305863 2.358579 1.390557 7 H 1.077032 2.154004 3.336502 4.218743 3.347253 8 H 2.157642 1.086879 2.182199 3.044058 2.361344 9 H 2.983948 2.315954 2.926204 2.132558 1.080315 10 H 2.798368 3.358863 3.596353 2.524999 2.107658 11 H 2.759708 3.331920 4.174948 3.348396 2.163076 12 H 1.076067 2.137571 2.527484 3.607890 3.319964 13 H 3.332194 2.160200 1.076853 2.763222 3.310278 14 H 2.499705 2.123009 1.075899 2.788311 3.302493 15 H 3.624316 3.379125 2.783681 1.076616 2.121920 16 H 4.215518 3.375508 2.758577 1.076701 2.157204 6 7 8 9 10 6 C 0.000000 7 H 2.748484 0.000000 8 H 2.982969 2.545341 0.000000 9 H 2.157681 3.403513 1.805762 0.000000 10 H 1.076591 3.314789 3.835172 3.078885 0.000000 11 H 1.076472 2.729138 3.366163 2.568006 1.822853 12 H 2.763913 1.817592 3.101722 3.803192 2.793141 13 H 4.179883 4.257220 2.582639 3.325817 4.517429 14 H 3.578029 3.552427 3.104345 3.765271 3.568317 15 H 2.553471 4.541918 3.875142 3.075939 2.242681 16 H 3.353887 5.085266 3.449477 2.531969 3.576882 11 12 13 14 15 11 H 0.000000 12 H 3.299118 0.000000 13 H 5.043526 3.577498 0.000000 14 H 4.497753 2.206448 1.824472 0.000000 15 H 3.602168 3.575915 3.310003 2.797088 0.000000 16 H 4.270105 4.525039 2.737592 3.313857 1.815143 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 1.268193 1.080801 -0.237193 2 6 0 1.202321 -0.077552 0.529613 3 6 0 1.071472 -1.250022 -0.222946 4 6 0 -1.283913 -1.089130 -0.216570 5 6 0 -1.173012 0.074986 0.517926 6 6 0 -1.079237 1.260510 -0.202760 7 1 0 1.528246 2.027022 0.206696 8 1 0 0.932622 -0.030655 1.581454 9 1 0 -0.872064 0.025424 1.554292 10 1 0 -1.338238 1.215511 -1.246763 11 1 0 -1.193203 2.223167 0.265318 12 1 0 1.446714 1.007482 -1.295813 13 1 0 1.198114 -2.217297 0.233071 14 1 0 1.293966 -1.193564 -1.274073 15 1 0 -1.497813 -1.021370 -1.269546 16 1 0 -1.533284 -2.033280 0.236948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927800 3.6510724 2.4384198 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 228.5638089354 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) = -231.547088386 A.U. after 15 cycles Convg = 0.3707D-08 -V/T = 2.0020 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 -0.024354193 0.001444403 0.012065173 2 6 0.048496387 0.019051242 -0.036285806 3 6 -0.028799926 0.008432680 0.008583791 4 6 -0.010720911 0.012880382 0.003636463 5 6 0.021679708 -0.052285818 0.005090618 6 6 -0.012459756 0.012160846 0.010468079 7 1 -0.000079327 -0.006102134 0.004337069 8 1 0.012848375 0.017194293 -0.014713583 9 1 0.001048313 -0.022129416 0.007523350 10 1 -0.002470937 0.001712750 -0.003168256 11 1 0.001479746 0.007917636 -0.002474966 12 1 -0.002109307 0.000458511 0.002415425 13 1 -0.000530971 -0.007846713 0.003303642 14 1 -0.000885739 -0.000966774 0.003804855 15 1 -0.001751053 0.001707743 0.000345518 16 1 -0.001390410 0.006370369 -0.004931371 ------------------------------------------------------------------- Cartesian Forces: Max 0.052285818 RMS 0.015293093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035520037 RMS 0.012115859 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 --- -0.20472 -0.02440 -0.00200 0.01050 0.01275 Eigenvalues --- 0.01550 0.02064 0.02102 0.02211 0.02460 Eigenvalues --- 0.02618 0.02699 0.02735 0.03106 0.03763 Eigenvalues --- 0.05676 0.05873 0.06016 0.06212 0.06776 Eigenvalues --- 0.07054 0.07563 0.07798 0.11363 0.12222 Eigenvalues --- 0.14665 0.16267 0.28625 0.32083 0.33035 Eigenvalues --- 0.35016 0.35146 0.35240 0.35455 0.35676 Eigenvalues --- 0.35771 0.35882 0.35938 0.37022 0.40098 Eigenvalues --- 0.44887 0.849131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 R4 1 0.54945 -0.54714 -0.23681 0.23407 0.23243 R12 D2 D1 D24 D25 1 -0.23072 -0.10916 -0.10901 0.10788 0.10746 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 -0.23681 -0.00104 -0.20472 2 R2 0.00414 0.00285 0.01449 -0.02440 3 R3 0.00305 0.00455 -0.02057 -0.00200 4 R4 -0.05538 0.23243 -0.01917 0.01050 5 R5 0.00002 -0.00083 0.00073 0.01275 6 R6 0.57216 -0.54714 0.01678 0.01550 7 R7 -0.00403 -0.00243 0.00053 0.02064 8 R8 -0.00294 -0.00408 -0.01150 0.02102 9 R9 -0.05290 0.23407 -0.00925 0.02211 10 R10 -0.00294 -0.00449 -0.00250 0.02460 11 R11 -0.00403 -0.00273 -0.00628 0.02618 12 R12 0.05552 -0.23072 0.00905 0.02699 13 R13 0.00004 0.00084 -0.00545 0.02735 14 R14 0.00305 0.00415 0.00112 0.03106 15 R15 0.00414 0.00235 0.01223 0.03763 16 R16 -0.57154 0.54945 0.00030 0.05676 17 A1 -0.02115 0.02563 -0.00109 0.05873 18 A2 -0.00720 0.02952 0.00173 0.06016 19 A3 -0.02650 -0.00987 -0.00008 0.06212 20 A4 -0.00044 0.00066 0.00964 0.06776 21 A5 -0.01155 0.00091 0.00097 0.07054 22 A6 0.01195 -0.00142 -0.00260 0.07563 23 A7 -0.10968 0.10736 -0.00620 0.07798 24 A8 0.03757 -0.02694 -0.00063 0.11363 25 A9 0.02526 -0.03473 -0.00108 0.12222 26 A10 -0.04163 -0.01840 0.00089 0.14665 27 A11 -0.01826 0.02051 0.00245 0.16267 28 A12 0.01741 0.00934 -0.00059 0.28625 29 A13 -0.10834 0.10059 0.00003 0.32083 30 A14 0.00013 0.01836 0.01084 0.33035 31 A15 -0.02481 -0.01414 -0.00080 0.35016 32 A16 0.00692 -0.02425 -0.00029 0.35146 33 A17 0.01998 -0.02856 -0.00045 0.35240 34 A18 0.02607 0.00995 -0.00135 0.35455 35 A19 0.00099 -0.00524 0.00042 0.35676 36 A20 0.01129 -0.00609 -0.00030 0.35771 37 A21 -0.01193 0.01086 -0.00702 0.35882 38 A22 -0.02504 0.02927 -0.00004 0.35938 39 A23 -0.03649 0.02953 0.00437 0.37022 40 A24 -0.01758 -0.00908 -0.00340 0.40098 41 A25 0.10746 -0.10507 -0.00532 0.44887 42 A26 0.02658 0.01646 0.10357 0.84913 43 A27 -0.00011 -0.01919 0.000001000.00000 44 A28 0.10925 -0.10165 0.000001000.00000 45 A29 0.01935 -0.02053 0.000001000.00000 46 A30 0.04033 0.01702 0.000001000.00000 47 D1 0.16419 -0.10901 0.000001000.00000 48 D2 0.16169 -0.10916 0.000001000.00000 49 D3 0.00793 0.01256 0.000001000.00000 50 D4 0.00543 0.01242 0.000001000.00000 51 D5 0.06942 -0.06694 0.000001000.00000 52 D6 0.18025 -0.10742 0.000001000.00000 53 D7 -0.00711 0.00927 0.000001000.00000 54 D8 0.06669 -0.06627 0.000001000.00000 55 D9 0.17753 -0.10675 0.000001000.00000 56 D10 -0.00983 0.00994 0.000001000.00000 57 D11 0.00073 -0.00682 0.000001000.00000 58 D12 -0.01621 -0.00769 0.000001000.00000 59 D13 0.00355 0.00398 0.000001000.00000 60 D14 0.00729 -0.01220 0.000001000.00000 61 D15 -0.00965 -0.01307 0.000001000.00000 62 D16 0.01011 -0.00140 0.000001000.00000 63 D17 0.00576 -0.00182 0.000001000.00000 64 D18 -0.01118 -0.00269 0.000001000.00000 65 D19 0.00858 0.00898 0.000001000.00000 66 D20 -0.06716 0.06328 0.000001000.00000 67 D21 -0.06606 0.06286 0.000001000.00000 68 D22 -0.00729 -0.01171 0.000001000.00000 69 D23 -0.00618 -0.01213 0.000001000.00000 70 D24 -0.16381 0.10788 0.000001000.00000 71 D25 -0.16271 0.10746 0.000001000.00000 72 D26 0.00636 -0.00688 0.000001000.00000 73 D27 -0.18190 0.10613 0.000001000.00000 74 D28 0.00975 -0.00977 0.000001000.00000 75 D29 -0.17851 0.10323 0.000001000.00000 76 D30 0.06951 -0.06695 0.000001000.00000 77 D31 0.06701 -0.06709 0.000001000.00000 78 D32 0.00018 -0.00176 0.000001000.00000 79 D33 -0.00517 -0.00263 0.000001000.00000 80 D34 -0.00753 0.00793 0.000001000.00000 81 D35 -0.00328 -0.00829 0.000001000.00000 82 D36 -0.00864 -0.00916 0.000001000.00000 83 D37 -0.01100 0.00141 0.000001000.00000 84 D38 0.01673 0.00279 0.000001000.00000 85 D39 0.01138 0.00192 0.000001000.00000 86 D40 0.00901 0.01249 0.000001000.00000 87 D41 -0.06923 0.06547 0.000001000.00000 88 D42 -0.06584 0.06257 0.000001000.00000 RFO step: Lambda0=5.330307909D-06 Lambda=-4.88664442D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.08412617 RMS(Int)= 0.00332508 Iteration 2 RMS(Cart)= 0.00350739 RMS(Int)= 0.00114895 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00114894 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62809 -0.01469 0.00000 0.01629 0.01716 2.64524 R2 2.03530 -0.00235 0.00000 -0.00436 -0.00436 2.03094 R3 2.03347 -0.00302 0.00000 -0.00280 -0.00280 2.03068 R4 2.64437 -0.01976 0.00000 -0.03348 -0.03446 2.60991 R5 2.05390 -0.01664 0.00000 -0.00987 -0.00987 2.04404 R6 4.46142 0.01840 0.00000 -0.09889 -0.09927 4.36215 R7 2.03496 -0.00245 0.00000 -0.00283 -0.00283 2.03212 R8 2.03316 -0.00267 0.00000 -0.00358 -0.00358 2.02957 R9 2.60957 -0.01073 0.00000 0.02314 0.02397 2.63354 R10 2.03451 -0.00238 0.00000 -0.00275 -0.00275 2.03176 R11 2.03467 -0.00272 0.00000 -0.00478 -0.00478 2.02989 R12 2.62777 -0.01424 0.00000 -0.03830 -0.03917 2.58860 R13 2.04150 -0.01154 0.00000 0.00621 0.00621 2.04771 R14 2.03446 -0.00214 0.00000 -0.00312 -0.00312 2.03134 R15 2.03424 -0.00278 0.00000 -0.00289 -0.00289 2.03135 R16 4.44946 0.01758 0.00000 -0.09000 -0.08954 4.35992 A1 2.11291 0.00020 0.00000 0.02527 0.02581 2.13872 A2 2.08695 -0.00344 0.00000 -0.03810 -0.03669 2.05026 A3 2.01005 0.00270 0.00000 0.00712 0.00532 2.01537 A4 1.98863 0.03552 0.00000 0.04077 0.03980 2.02843 A5 2.10530 -0.01805 0.00000 0.04098 0.04079 2.14609 A6 2.13342 -0.01967 0.00000 -0.09612 -0.09579 2.03763 A7 1.60554 0.01494 0.00000 -0.01943 -0.02244 1.58310 A8 2.11049 -0.00080 0.00000 -0.00706 -0.00688 2.10361 A9 2.05117 -0.00057 0.00000 0.04858 0.04696 2.09813 A10 1.74914 0.00321 0.00000 -0.01322 -0.01210 1.73704 A11 1.77765 -0.01971 0.00000 -0.04776 -0.04580 1.73185 A12 2.02254 0.00179 0.00000 -0.00367 -0.00558 2.01696 A13 1.54956 0.01620 0.00000 0.08820 0.08777 1.63732 A14 1.77202 -0.01803 0.00000 -0.03168 -0.03210 1.73991 A15 1.74411 0.00200 0.00000 -0.04408 -0.04337 1.70074 A16 2.07500 -0.00113 0.00000 -0.03174 -0.03051 2.04448 A17 2.13386 -0.00251 0.00000 0.01274 0.01281 2.14667 A18 2.00550 0.00311 0.00000 0.01275 0.01151 2.01700 A19 2.03583 0.03174 0.00000 0.04909 0.04907 2.08490 A20 2.08742 -0.01595 0.00000 0.04363 0.04410 2.13152 A21 2.11474 -0.01781 0.00000 -0.09640 -0.09688 2.01786 A22 2.03837 0.00168 0.00000 0.06063 0.05898 2.09735 A23 2.12930 -0.00355 0.00000 -0.02331 -0.02324 2.10606 A24 2.01925 0.00206 0.00000 -0.00161 -0.00293 2.01632 A25 1.57908 0.01658 0.00000 0.10267 0.10208 1.68116 A26 1.73923 0.00215 0.00000 -0.05186 -0.05265 1.68659 A27 1.75685 -0.01823 0.00000 -0.03996 -0.03941 1.71744 A28 1.58054 0.01482 0.00000 -0.03690 -0.03988 1.54066 A29 1.79515 -0.01944 0.00000 -0.04074 -0.03746 1.75769 A30 1.75195 0.00324 0.00000 0.00019 0.00013 1.75208 D1 -2.96663 -0.01177 0.00000 -0.04916 -0.04985 -3.01648 D2 0.52008 -0.00186 0.00000 0.01346 0.01458 0.53466 D3 -0.24626 -0.01264 0.00000 -0.06335 -0.06397 -0.31023 D4 -3.04274 -0.00273 0.00000 -0.00072 0.00046 -3.04228 D5 -1.54658 0.02608 0.00000 0.06927 0.06954 -1.47705 D6 2.93605 0.01313 0.00000 0.09820 0.09857 3.03462 D7 0.27673 0.01168 0.00000 0.01245 0.01098 0.28771 D8 1.24365 0.01661 0.00000 0.03653 0.03744 1.28109 D9 -0.55690 0.00366 0.00000 0.06546 0.06647 -0.49043 D10 3.06696 0.00220 0.00000 -0.02029 -0.02111 3.04585 D11 0.00728 -0.00106 0.00000 0.07202 0.07064 0.07792 D12 2.08883 -0.00024 0.00000 0.05622 0.05505 2.14388 D13 -2.13194 -0.00182 0.00000 0.04573 0.04574 -2.08620 D14 2.13519 0.00210 0.00000 0.05819 0.05706 2.19225 D15 -2.06645 0.00292 0.00000 0.04240 0.04147 -2.02498 D16 -0.00403 0.00134 0.00000 0.03191 0.03216 0.02813 D17 -2.06389 -0.00129 0.00000 0.03420 0.03365 -2.03024 D18 0.01766 -0.00047 0.00000 0.01841 0.01807 0.03572 D19 2.08008 -0.00205 0.00000 0.00792 0.00875 2.08883 D20 1.56962 -0.02434 0.00000 -0.03608 -0.03919 1.53043 D21 -1.25743 -0.01447 0.00000 -0.00581 -0.00826 -1.26569 D22 -0.21951 -0.01263 0.00000 -0.04599 -0.04647 -0.26599 D23 -3.04656 -0.00276 0.00000 -0.01572 -0.01555 -3.06211 D24 -2.95104 -0.01188 0.00000 -0.03076 -0.03151 -2.98255 D25 0.50510 -0.00200 0.00000 -0.00049 -0.00059 0.50452 D26 0.25297 0.01176 0.00000 -0.00657 -0.00793 0.24504 D27 2.91727 0.01285 0.00000 0.07712 0.07755 2.99482 D28 3.07476 0.00228 0.00000 -0.00987 -0.01179 3.06297 D29 -0.54413 0.00337 0.00000 0.07383 0.07369 -0.47044 D30 1.54369 -0.02454 0.00000 -0.05487 -0.05791 1.48578 D31 -1.25279 -0.01463 0.00000 0.00776 0.00652 -1.24627 D32 -0.03949 0.00359 0.00000 0.06580 0.06477 0.02528 D33 -2.09342 0.00050 0.00000 0.01814 0.01737 -2.07605 D34 2.10238 0.00369 0.00000 0.03367 0.03269 2.13508 D35 -2.16274 -0.00026 0.00000 0.02492 0.02561 -2.13714 D36 2.06651 -0.00335 0.00000 -0.02275 -0.02180 2.04472 D37 -0.02087 -0.00016 0.00000 -0.00721 -0.00648 -0.02734 D38 2.05928 0.00158 0.00000 0.04487 0.04377 2.10305 D39 0.00535 -0.00151 0.00000 -0.00279 -0.00363 0.00172 D40 -2.08203 0.00168 0.00000 0.01274 0.01169 -2.07034 D41 -1.57480 0.02570 0.00000 0.05014 0.05025 -1.52455 D42 1.24699 0.01621 0.00000 0.04685 0.04639 1.29338 Item Value Threshold Converged? Maximum Force 0.035520 0.000450 NO RMS Force 0.012116 0.000300 NO Maximum Displacement 0.236264 0.001800 NO RMS Displacement 0.084225 0.001200 NO Predicted change in Energy=-2.022959D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075581 -0.508291 0.229549 2 6 0 -0.016493 0.269920 1.391592 3 6 0 1.224694 0.385400 1.986207 4 6 0 0.900360 -1.601773 3.115111 5 6 0 -0.316467 -1.866260 2.489388 6 6 0 -0.328126 -2.538570 1.295951 7 1 0 -0.960408 -0.575583 -0.376743 8 1 0 -0.876774 0.454239 2.020817 9 1 0 -1.217330 -1.311348 2.723281 10 1 0 0.552766 -3.053078 0.957123 11 1 0 -1.254129 -2.871046 0.862960 12 1 0 0.849272 -0.711695 -0.278398 13 1 0 1.370021 1.044140 2.823660 14 1 0 2.112331 0.129405 1.438440 15 1 0 1.758902 -2.148698 2.769056 16 1 0 0.972137 -1.208722 4.112209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399802 0.000000 3 C 2.361196 1.381104 0.000000 4 C 3.236453 2.704509 2.308348 0.000000 5 C 2.647448 2.420415 2.774588 1.393610 0.000000 6 C 2.307168 2.827345 3.381908 2.386652 1.369828 7 H 1.074727 2.175514 3.358824 4.087612 3.208616 8 H 2.185638 1.081657 2.102880 2.929654 2.432740 9 H 2.857830 2.390777 3.063611 2.173129 1.083600 10 H 2.720318 3.399285 3.651525 2.623741 2.124132 11 H 2.715289 3.417142 4.243899 3.365272 2.129336 12 H 1.074587 2.121788 2.544209 3.508668 3.217547 13 H 3.351003 2.138377 1.075354 2.703032 3.380297 14 H 2.579735 2.133970 1.074002 2.697605 3.314548 15 H 3.536292 3.301386 2.705528 1.075163 2.113087 16 H 4.082079 3.250466 2.669250 1.074172 2.174029 6 7 8 9 10 6 C 0.000000 7 H 2.655372 0.000000 8 H 3.127835 2.610713 0.000000 9 H 2.081833 3.196484 1.930475 0.000000 10 H 1.074939 3.194821 3.933994 3.047323 0.000000 11 H 1.074942 2.625316 3.541263 2.427922 1.818480 12 H 2.683713 1.817455 3.102423 3.693306 2.663927 13 H 4.248931 4.277498 2.457769 3.500398 4.575922 14 H 3.618594 3.637805 3.062585 3.848795 3.576605 15 H 2.584129 4.445828 3.779144 3.092120 2.357068 16 H 3.374980 4.928112 3.249282 2.594883 3.678599 11 12 13 14 15 11 H 0.000000 12 H 3.223320 0.000000 13 H 5.104820 3.602347 0.000000 14 H 4.546089 2.291353 1.818406 0.000000 15 H 3.637765 3.489897 3.216897 2.661804 0.000000 16 H 4.275183 4.420358 2.625655 3.199948 1.818410 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 -0.669732 -1.461049 -0.198557 2 6 0 -1.177894 -0.363252 0.505759 3 6 0 -1.506518 0.746345 -0.248064 4 6 0 0.680871 1.480020 -0.173735 5 6 0 1.136292 0.345870 0.495923 6 6 0 1.525479 -0.751584 -0.225574 7 1 0 -0.487065 -2.412308 0.267036 8 1 0 -0.984302 -0.197675 1.556990 9 1 0 0.911851 0.164351 1.540368 10 1 0 1.695925 -0.669757 -1.283754 11 1 0 2.004123 -1.583949 0.257718 12 1 0 -0.838291 -1.490529 -1.259433 13 1 0 -1.993009 1.590870 0.206345 14 1 0 -1.623613 0.661395 -1.312279 15 1 0 0.886434 1.543225 -1.227169 16 1 0 0.496956 2.416277 0.319667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5846336 3.7190868 2.4477346 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 229.2551053411 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) = -231.560960369 A.U. after 14 cycles Convg = 0.9985D-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 -0.015995302 0.010840642 0.015503428 2 6 0.030413562 0.009606311 -0.037972339 3 6 -0.013789819 -0.000988747 0.012716821 4 6 -0.017744450 0.006703207 -0.004826980 5 6 0.019123655 -0.036090739 0.020429766 6 6 -0.005618632 0.009496215 -0.003822184 7 1 -0.000726991 -0.001677313 0.004133045 8 1 0.002482515 0.012403260 -0.017289131 9 1 0.006706888 -0.015432419 0.013347448 10 1 -0.000425873 0.000452791 0.000701074 11 1 0.000966578 0.005819446 -0.003149487 12 1 -0.001324529 -0.000359446 -0.000401968 13 1 -0.000316839 -0.005116237 0.002315187 14 1 -0.001146599 0.000245519 -0.000327238 15 1 0.000474101 0.000824806 0.001528220 16 1 -0.003078265 0.003272703 -0.002885662 ------------------------------------------------------------------- Cartesian Forces: Max 0.037972339 RMS 0.012148373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023200694 RMS 0.009401510 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 --- -0.20469 -0.00927 0.00567 0.00904 0.01417 Eigenvalues --- 0.01977 0.02057 0.02151 0.02447 0.02551 Eigenvalues --- 0.02632 0.02698 0.02742 0.03603 0.05425 Eigenvalues --- 0.05664 0.06001 0.06174 0.06424 0.07031 Eigenvalues --- 0.07387 0.07716 0.09122 0.11313 0.12548 Eigenvalues --- 0.14631 0.17220 0.28584 0.32116 0.32986 Eigenvalues --- 0.35024 0.35145 0.35238 0.35458 0.35714 Eigenvalues --- 0.35770 0.35905 0.35937 0.38537 0.40047 Eigenvalues --- 0.44826 0.845931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 R4 1 0.55296 -0.55153 0.23885 -0.23738 -0.22947 R12 D1 D2 D24 D25 1 0.22928 0.11044 0.10802 -0.10779 -0.10652 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05653 0.23885 -0.00041 -0.20469 2 R2 0.00412 -0.00281 -0.02105 -0.00927 3 R3 0.00303 -0.00449 -0.02095 0.00567 4 R4 -0.05225 -0.22947 -0.00372 0.00904 5 R5 0.00002 0.00094 -0.00782 0.01417 6 R6 0.57456 0.55296 -0.00899 0.01977 7 R7 -0.00405 0.00244 0.00043 0.02057 8 R8 -0.00297 0.00415 -0.00242 0.02151 9 R9 -0.05633 -0.23738 -0.00145 0.02447 10 R10 -0.00297 0.00450 -0.00255 0.02551 11 R11 -0.00405 0.00280 -0.00064 0.02632 12 R12 0.05220 0.22928 -0.00122 0.02698 13 R13 0.00001 -0.00096 0.00607 0.02742 14 R14 0.00303 -0.00413 0.00844 0.03603 15 R15 0.00412 -0.00233 0.00003 0.05425 16 R16 -0.57402 -0.55153 -0.00021 0.05664 17 A1 -0.02333 -0.02598 0.00124 0.06001 18 A2 -0.00903 -0.03087 0.00041 0.06174 19 A3 -0.02569 0.00965 0.00405 0.06424 20 A4 0.00169 -0.00037 0.00045 0.07031 21 A5 -0.01115 -0.00133 0.00353 0.07387 22 A6 0.01003 0.00238 -0.00340 0.07716 23 A7 -0.10447 -0.10048 0.00055 0.09122 24 A8 0.03264 0.02416 -0.00016 0.11313 25 A9 0.01771 0.02712 -0.00230 0.12548 26 A10 -0.04648 0.01322 -0.00058 0.14631 27 A11 -0.01324 -0.01461 -0.00664 0.17220 28 A12 0.01300 -0.01104 0.00220 0.28584 29 A13 -0.11413 -0.10528 0.00227 0.32116 30 A14 0.00196 -0.01725 0.00748 0.32986 31 A15 -0.02279 0.01417 0.00044 0.35024 32 A16 0.00907 0.02727 -0.00027 0.35145 33 A17 0.02187 0.02809 -0.00028 0.35238 34 A18 0.02561 -0.00992 -0.00005 0.35458 35 A19 -0.00106 0.00355 -0.00236 0.35714 36 A20 0.01090 0.00420 0.00004 0.35770 37 A21 -0.01009 -0.00768 -0.00327 0.35905 38 A22 -0.01774 -0.02429 -0.00001 0.35937 39 A23 -0.03117 -0.02623 0.01164 0.38537 40 A24 -0.01396 0.01082 -0.00073 0.40047 41 A25 0.11312 0.10575 -0.00633 0.44826 42 A26 0.02361 -0.01504 0.07915 0.84593 43 A27 -0.00201 0.01960 0.000001000.00000 44 A28 0.10426 0.09650 0.000001000.00000 45 A29 0.01358 0.01554 0.000001000.00000 46 A30 0.04623 -0.01114 0.000001000.00000 47 D1 0.16586 0.11044 0.000001000.00000 48 D2 0.16176 0.10802 0.000001000.00000 49 D3 0.00779 -0.01081 0.000001000.00000 50 D4 0.00369 -0.01323 0.000001000.00000 51 D5 0.06481 0.06062 0.000001000.00000 52 D6 0.17793 0.10269 0.000001000.00000 53 D7 -0.01061 -0.01282 0.000001000.00000 54 D8 0.06366 0.06204 0.000001000.00000 55 D9 0.17678 0.10411 0.000001000.00000 56 D10 -0.01176 -0.01141 0.000001000.00000 57 D11 -0.00020 0.00529 0.000001000.00000 58 D12 -0.01680 0.00622 0.000001000.00000 59 D13 0.00439 -0.00450 0.000001000.00000 60 D14 0.00647 0.01103 0.000001000.00000 61 D15 -0.01013 0.01196 0.000001000.00000 62 D16 0.01106 0.00124 0.000001000.00000 63 D17 0.00374 -0.00099 0.000001000.00000 64 D18 -0.01286 -0.00006 0.000001000.00000 65 D19 0.00833 -0.01078 0.000001000.00000 66 D20 -0.06511 -0.05936 0.000001000.00000 67 D21 -0.06222 -0.05810 0.000001000.00000 68 D22 -0.00726 0.01218 0.000001000.00000 69 D23 -0.00437 0.01345 0.000001000.00000 70 D24 -0.16545 -0.10779 0.000001000.00000 71 D25 -0.16256 -0.10652 0.000001000.00000 72 D26 0.01035 0.01092 0.000001000.00000 73 D27 -0.17868 -0.10415 0.000001000.00000 74 D28 0.01157 0.01186 0.000001000.00000 75 D29 -0.17746 -0.10321 0.000001000.00000 76 D30 0.06659 0.06366 0.000001000.00000 77 D31 0.06249 0.06124 0.000001000.00000 78 D32 0.00087 -0.00022 0.000001000.00000 79 D33 -0.00307 0.00394 0.000001000.00000 80 D34 -0.00707 -0.00892 0.000001000.00000 81 D35 -0.00439 0.00700 0.000001000.00000 82 D36 -0.00834 0.01116 0.000001000.00000 83 D37 -0.01233 -0.00170 0.000001000.00000 84 D38 0.01720 -0.00361 0.000001000.00000 85 D39 0.01326 0.00055 0.000001000.00000 86 D40 0.00926 -0.01231 0.000001000.00000 87 D41 -0.06507 -0.06164 0.000001000.00000 88 D42 -0.06384 -0.06070 0.000001000.00000 RFO step: Lambda0=8.228550525D-07 Lambda=-3.82617495D-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)= 0.06411649 RMS(Int)= 0.00262320 Iteration 2 RMS(Cart)= 0.00294847 RMS(Int)= 0.00109638 Iteration 3 RMS(Cart)= 0.00001277 RMS(Int)= 0.00109634 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00109634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64524 -0.02081 0.00000 -0.01502 -0.01592 2.62932 R2 2.03094 -0.00163 0.00000 -0.00153 -0.00153 2.02941 R3 2.03068 -0.00088 0.00000 -0.00040 -0.00040 2.03027 R4 2.60991 -0.00605 0.00000 0.01030 0.00904 2.61895 R5 2.04404 -0.00992 0.00000 0.00153 0.00153 2.04556 R6 4.36215 0.01534 0.00000 -0.15551 -0.15572 4.20643 R7 2.03212 -0.00137 0.00000 -0.00276 -0.00276 2.02936 R8 2.02957 -0.00084 0.00000 -0.00035 -0.00035 2.02922 R9 2.63354 -0.01940 0.00000 -0.00517 -0.00394 2.62960 R10 2.03176 -0.00053 0.00000 -0.00199 -0.00199 2.02977 R11 2.02989 -0.00169 0.00000 -0.00047 -0.00047 2.02943 R12 2.58860 -0.00030 0.00000 0.03155 0.03247 2.62107 R13 2.04771 -0.01060 0.00000 0.00589 0.00589 2.05359 R14 2.03134 -0.00079 0.00000 -0.00260 -0.00260 2.02874 R15 2.03135 -0.00136 0.00000 -0.00176 -0.00176 2.02959 R16 4.35992 0.01659 0.00000 -0.15990 -0.15968 4.20024 A1 2.13872 -0.00335 0.00000 -0.00055 -0.00122 2.13750 A2 2.05026 0.00169 0.00000 0.00695 0.00771 2.05797 A3 2.01537 0.00121 0.00000 -0.00116 -0.00129 2.01408 A4 2.02843 0.01866 0.00000 0.00249 0.00301 2.03144 A5 2.14609 -0.01508 0.00000 -0.03896 -0.03981 2.10627 A6 2.03763 -0.00556 0.00000 0.01492 0.01359 2.05122 A7 1.58310 0.01526 0.00000 0.06206 0.06147 1.64457 A8 2.10361 0.00184 0.00000 0.02367 0.02413 2.12774 A9 2.09813 -0.00456 0.00000 -0.01772 -0.01675 2.08138 A10 1.73704 -0.00010 0.00000 -0.04945 -0.04966 1.68738 A11 1.73185 -0.01374 0.00000 -0.03099 -0.03096 1.70089 A12 2.01696 0.00194 0.00000 0.00034 -0.00110 2.01586 A13 1.63732 0.00828 0.00000 0.04646 0.04966 1.68698 A14 1.73991 -0.01524 0.00000 -0.05611 -0.05740 1.68251 A15 1.70074 0.00717 0.00000 -0.00156 -0.00257 1.69817 A16 2.04448 0.00353 0.00000 0.02159 0.02165 2.06613 A17 2.14667 -0.00547 0.00000 -0.01915 -0.01926 2.12740 A18 2.01700 0.00142 0.00000 0.00064 0.00038 2.01738 A19 2.08490 0.01598 0.00000 -0.04309 -0.04546 2.03944 A20 2.13152 -0.01496 0.00000 -0.02341 -0.02389 2.10763 A21 2.01786 -0.00303 0.00000 0.03559 0.03329 2.05115 A22 2.09735 -0.00304 0.00000 -0.00770 -0.00668 2.09067 A23 2.10606 0.00021 0.00000 0.00783 0.00933 2.11539 A24 2.01632 0.00228 0.00000 0.00472 0.00196 2.01827 A25 1.68116 0.00807 0.00000 0.00868 0.00818 1.68934 A26 1.68659 0.00750 0.00000 -0.00025 -0.00006 1.68653 A27 1.71744 -0.01545 0.00000 -0.02207 -0.02189 1.69556 A28 1.54066 0.01525 0.00000 0.10176 0.10404 1.64470 A29 1.75769 -0.01404 0.00000 -0.06870 -0.06896 1.68872 A30 1.75208 -0.00037 0.00000 -0.04829 -0.05117 1.70091 D1 -3.01648 -0.00939 0.00000 -0.06911 -0.06891 -3.08538 D2 0.53466 -0.00321 0.00000 -0.01407 -0.01458 0.52008 D3 -0.31023 -0.01022 0.00000 -0.05560 -0.05522 -0.36545 D4 -3.04228 -0.00403 0.00000 -0.00056 -0.00090 -3.04318 D5 -1.47705 0.01805 0.00000 0.05316 0.05454 -1.42251 D6 3.03462 0.00871 0.00000 0.07030 0.07080 3.10541 D7 0.28771 0.01057 0.00000 0.05182 0.05224 0.33996 D8 1.28109 0.00949 0.00000 -0.01122 -0.01082 1.27027 D9 -0.49043 0.00015 0.00000 0.00592 0.00543 -0.48500 D10 3.04585 0.00201 0.00000 -0.01256 -0.01312 3.03273 D11 0.07792 -0.00611 0.00000 -0.04112 -0.03963 0.03829 D12 2.14388 -0.00314 0.00000 -0.01766 -0.01737 2.12651 D13 -2.08620 -0.00340 0.00000 -0.03069 -0.03009 -2.11630 D14 2.19225 -0.00114 0.00000 -0.01006 -0.00998 2.18227 D15 -2.02498 0.00183 0.00000 0.01340 0.01229 -2.01269 D16 0.02813 0.00157 0.00000 0.00037 -0.00044 0.02769 D17 -2.03024 -0.00294 0.00000 -0.03182 -0.03034 -2.06058 D18 0.03572 0.00003 0.00000 -0.00835 -0.00808 0.02765 D19 2.08883 -0.00022 0.00000 -0.02138 -0.02080 2.06802 D20 1.53043 -0.02320 0.00000 -0.12680 -0.12512 1.40531 D21 -1.26569 -0.01591 0.00000 -0.02790 -0.02885 -1.29454 D22 -0.26599 -0.01098 0.00000 -0.09205 -0.09130 -0.35728 D23 -3.06211 -0.00369 0.00000 0.00685 0.00497 -3.05713 D24 -2.98255 -0.01004 0.00000 -0.10110 -0.09938 -3.08193 D25 0.50452 -0.00275 0.00000 -0.00220 -0.00311 0.50141 D26 0.24504 0.01111 0.00000 0.08711 0.08737 0.33241 D27 2.99482 0.01000 0.00000 0.10248 0.10167 3.09649 D28 3.06297 0.00166 0.00000 -0.01573 -0.01610 3.04687 D29 -0.47044 0.00055 0.00000 -0.00036 -0.00180 -0.47224 D30 1.48578 -0.02310 0.00000 -0.07453 -0.07406 1.41172 D31 -1.24627 -0.01692 0.00000 -0.01950 -0.01974 -1.26601 D32 0.02528 -0.00228 0.00000 0.00563 0.00407 0.02936 D33 -2.07605 -0.00118 0.00000 -0.00180 -0.00103 -2.07708 D34 2.13508 0.00090 0.00000 0.02992 0.02793 2.16301 D35 -2.13714 -0.00215 0.00000 0.00439 0.00356 -2.13358 D36 2.04472 -0.00106 0.00000 -0.00304 -0.00154 2.04318 D37 -0.02734 0.00102 0.00000 0.02868 0.02742 0.00008 D38 2.10305 -0.00190 0.00000 0.01019 0.00927 2.11232 D39 0.00172 -0.00081 0.00000 0.00276 0.00417 0.00589 D40 -2.07034 0.00127 0.00000 0.03448 0.03313 -2.03721 D41 -1.52455 0.01871 0.00000 0.10774 0.10689 -1.41766 D42 1.29338 0.00926 0.00000 0.00490 0.00342 1.29680 Item Value Threshold Converged? Maximum Force 0.023201 0.000450 NO RMS Force 0.009402 0.000300 NO Maximum Displacement 0.239396 0.001800 NO RMS Displacement 0.064310 0.001200 NO Predicted change in Energy=-1.648373D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075922 -0.537134 0.221959 2 6 0 -0.015908 0.270193 1.353573 3 6 0 1.207483 0.332466 2.001742 4 6 0 0.904627 -1.575541 3.107463 5 6 0 -0.331272 -1.890170 2.550776 6 6 0 -0.321489 -2.470316 1.290962 7 1 0 -0.959542 -0.616914 -0.383141 8 1 0 -0.903927 0.464192 1.941379 9 1 0 -1.228166 -1.354429 2.849964 10 1 0 0.575131 -2.932561 0.923625 11 1 0 -1.232650 -2.778877 0.813384 12 1 0 0.846147 -0.775510 -0.275277 13 1 0 1.362011 0.953450 2.864149 14 1 0 2.096998 0.046957 1.472277 15 1 0 1.777254 -2.073707 2.727903 16 1 0 0.994399 -1.174059 4.099466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391376 0.000000 3 C 2.360288 1.385888 0.000000 4 C 3.219611 2.707443 2.225945 0.000000 5 C 2.705420 2.489964 2.758499 1.391524 0.000000 6 C 2.222671 2.758205 3.270864 2.367205 1.387010 7 H 1.073916 2.166467 3.359313 4.071658 3.259412 8 H 2.155145 1.082465 2.116376 2.964984 2.498463 9 H 2.983630 2.519554 3.081798 2.159630 1.086716 10 H 2.579588 3.285090 3.496084 2.592145 2.134424 11 H 2.590987 3.327025 4.128789 3.358388 2.149607 12 H 1.074373 2.118911 2.557926 3.476549 3.258121 13 H 3.357180 2.155769 1.073893 2.581511 3.324393 14 H 2.574109 2.127979 1.073818 2.593855 3.288179 15 H 3.474921 3.255470 2.577134 1.074110 2.123898 16 H 4.072630 3.262900 2.591422 1.073926 2.160708 6 7 8 9 10 6 C 0.000000 7 H 2.577757 0.000000 8 H 3.061636 2.564230 0.000000 9 H 2.120791 3.327018 2.058650 0.000000 10 H 1.073561 3.070029 3.842052 3.074599 0.000000 11 H 1.074013 2.486029 3.449337 2.485303 1.817648 12 H 2.586280 1.815847 3.084345 3.795399 2.482677 13 H 4.126896 4.289586 2.495066 3.469225 4.414283 14 H 3.495514 3.636721 3.065892 3.862463 3.390372 15 H 2.574261 4.392140 3.774690 3.092702 2.331984 16 H 3.361479 4.921591 3.308300 2.556088 3.654323 11 12 13 14 15 11 H 0.000000 12 H 3.085459 0.000000 13 H 4.986799 3.620968 0.000000 14 H 4.416564 2.301092 1.816382 0.000000 15 H 3.636230 3.401671 3.058541 2.485166 0.000000 16 H 4.281766 4.395360 2.487457 3.099795 1.817529 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 -0.859152 -1.360110 -0.191784 2 6 0 -1.224842 -0.215728 0.510061 3 6 0 -1.329424 0.952569 -0.228065 4 6 0 0.858059 1.363319 -0.195903 5 6 0 1.227259 0.216753 0.500815 6 6 0 1.326264 -0.956844 -0.231759 7 1 0 -0.798455 -2.326510 0.272633 8 1 0 -1.007047 -0.122362 1.566272 9 1 0 1.036247 0.128607 1.566974 10 1 0 1.426927 -0.912058 -1.299652 11 1 0 1.645602 -1.873908 0.227067 12 1 0 -1.012991 -1.368671 -1.255052 13 1 0 -1.637219 1.879912 0.217518 14 1 0 -1.444011 0.891358 -1.293996 15 1 0 0.992662 1.378815 -1.261433 16 1 0 0.809297 2.325064 0.279476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5588341 3.8469914 2.5008486 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 230.4107773401 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) = -231.574389297 A.U. after 15 cycles Convg = 0.3125D-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 -0.013418959 0.003685464 0.011157371 2 6 0.028397979 0.006031017 -0.023145705 3 6 -0.014884916 -0.001586433 0.009920719 4 6 -0.017433910 0.007954205 0.002077226 5 6 0.023343429 -0.028905691 -0.000801067 6 6 -0.012191350 0.014769757 0.003750622 7 1 -0.000677827 0.000557513 0.002596165 8 1 0.004459986 0.012049646 -0.013849221 9 1 0.007230694 -0.016395193 0.008047006 10 1 -0.000425955 -0.002017957 0.001975392 11 1 0.000242237 0.001616356 0.000134665 12 1 -0.000899388 0.001022417 -0.001371471 13 1 -0.001801615 -0.000774037 -0.000126467 14 1 0.000003675 0.002005326 -0.000752779 15 1 -0.000428659 -0.001250695 0.001669733 16 1 -0.001515422 0.001238306 -0.001282189 ------------------------------------------------------------------- Cartesian Forces: Max 0.028905691 RMS 0.010140592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017568058 RMS 0.007647874 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 --- -0.20449 0.00206 0.00816 0.00967 0.01365 Eigenvalues --- 0.02044 0.02112 0.02160 0.02453 0.02572 Eigenvalues --- 0.02625 0.02671 0.03536 0.04251 0.05462 Eigenvalues --- 0.05630 0.05983 0.06216 0.06598 0.06964 Eigenvalues --- 0.07350 0.07813 0.09106 0.10893 0.12395 Eigenvalues --- 0.14583 0.17070 0.28445 0.32123 0.32935 Eigenvalues --- 0.35025 0.35144 0.35236 0.35455 0.35723 Eigenvalues --- 0.35769 0.35906 0.35935 0.38925 0.40053 Eigenvalues --- 0.44709 0.849361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 R12 1 0.55722 -0.55417 -0.23757 0.23583 -0.23092 R4 D1 D24 D2 D25 1 0.23062 -0.10743 0.10667 -0.10665 0.10456 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05466 -0.23757 -0.00044 -0.20449 2 R2 0.00412 0.00280 0.00365 0.00206 3 R3 0.00304 0.00449 -0.01225 0.00816 4 R4 -0.05355 0.23062 -0.01151 0.00967 5 R5 0.00002 -0.00100 -0.00488 0.01365 6 R6 0.57531 -0.55417 0.00092 0.02044 7 R7 -0.00405 -0.00242 -0.00386 0.02112 8 R8 -0.00296 -0.00413 -0.00527 0.02160 9 R9 -0.05510 0.23583 0.00080 0.02453 10 R10 -0.00296 -0.00447 -0.00058 0.02572 11 R11 -0.00405 -0.00280 -0.00059 0.02625 12 R12 0.05426 -0.23092 -0.00028 0.02671 13 R13 0.00001 0.00079 0.00531 0.03536 14 R14 0.00304 0.00414 -0.01274 0.04251 15 R15 0.00412 0.00234 0.00127 0.05462 16 R16 -0.57443 0.55722 0.00010 0.05630 17 A1 -0.02296 0.02549 0.00106 0.05983 18 A2 -0.00733 0.02864 -0.00004 0.06216 19 A3 -0.02534 -0.00946 0.00405 0.06598 20 A4 -0.00011 0.00178 0.00039 0.06964 21 A5 -0.01052 0.00089 0.00268 0.07350 22 A6 0.01091 -0.00271 -0.00346 0.07813 23 A7 -0.10557 0.09767 0.00046 0.09106 24 A8 0.03204 -0.02288 0.00007 0.10893 25 A9 0.01784 -0.02659 -0.00028 0.12395 26 A10 -0.04356 -0.01192 -0.00205 0.14583 27 A11 -0.01432 0.01616 -0.00116 0.17070 28 A12 0.01036 0.01150 0.00050 0.28445 29 A13 -0.11114 0.09831 0.00286 0.32123 30 A14 0.00288 0.01778 0.00445 0.32935 31 A15 -0.02558 -0.00915 -0.00002 0.35025 32 A16 0.00621 -0.02531 -0.00001 0.35144 33 A17 0.02397 -0.02801 0.00003 0.35236 34 A18 0.02505 0.00946 0.00058 0.35455 35 A19 0.00053 -0.00375 -0.00055 0.35723 36 A20 0.01019 -0.00307 0.00020 0.35769 37 A21 -0.01064 0.00696 -0.00190 0.35906 38 A22 -0.01699 0.02384 -0.00005 0.35935 39 A23 -0.03354 0.02504 -0.00155 0.38925 40 A24 -0.01032 -0.01106 -0.00150 0.40053 41 A25 0.10944 -0.09969 -0.00463 0.44709 42 A26 0.02514 0.01119 0.06700 0.84936 43 A27 -0.00133 -0.01943 0.000001000.00000 44 A28 0.10599 -0.09552 0.000001000.00000 45 A29 0.01378 -0.01568 0.000001000.00000 46 A30 0.04488 0.01020 0.000001000.00000 47 D1 0.16511 -0.10743 0.000001000.00000 48 D2 0.16142 -0.10665 0.000001000.00000 49 D3 0.00774 0.01208 0.000001000.00000 50 D4 0.00405 0.01286 0.000001000.00000 51 D5 0.06536 -0.05938 0.000001000.00000 52 D6 0.17955 -0.10399 0.000001000.00000 53 D7 -0.00973 0.01161 0.000001000.00000 54 D8 0.06316 -0.05920 0.000001000.00000 55 D9 0.17735 -0.10381 0.000001000.00000 56 D10 -0.01193 0.01180 0.000001000.00000 57 D11 -0.00117 -0.00321 0.000001000.00000 58 D12 -0.01595 -0.00642 0.000001000.00000 59 D13 0.00545 0.00510 0.000001000.00000 60 D14 0.00464 -0.01022 0.000001000.00000 61 D15 -0.01014 -0.01344 0.000001000.00000 62 D16 0.01126 -0.00191 0.000001000.00000 63 D17 0.00347 0.00233 0.000001000.00000 64 D18 -0.01131 -0.00088 0.000001000.00000 65 D19 0.01009 0.01065 0.000001000.00000 66 D20 -0.06528 0.05968 0.000001000.00000 67 D21 -0.06270 0.05756 0.000001000.00000 68 D22 -0.00632 -0.01160 0.000001000.00000 69 D23 -0.00374 -0.01371 0.000001000.00000 70 D24 -0.16378 0.10667 0.000001000.00000 71 D25 -0.16120 0.10456 0.000001000.00000 72 D26 0.00988 -0.01154 0.000001000.00000 73 D27 -0.17987 0.10273 0.000001000.00000 74 D28 0.01268 -0.01199 0.000001000.00000 75 D29 -0.17707 0.10228 0.000001000.00000 76 D30 0.06646 -0.06014 0.000001000.00000 77 D31 0.06277 -0.05936 0.000001000.00000 78 D32 0.00069 0.00008 0.000001000.00000 79 D33 -0.00340 -0.00441 0.000001000.00000 80 D34 -0.00463 0.00818 0.000001000.00000 81 D35 -0.00531 -0.00673 0.000001000.00000 82 D36 -0.00941 -0.01121 0.000001000.00000 83 D37 -0.01063 0.00137 0.000001000.00000 84 D38 0.01595 0.00451 0.000001000.00000 85 D39 0.01185 0.00002 0.000001000.00000 86 D40 0.01063 0.01261 0.000001000.00000 87 D41 -0.06622 0.05933 0.000001000.00000 88 D42 -0.06342 0.05888 0.000001000.00000 RFO step: Lambda0=9.682471329D-07 Lambda=-2.07305471D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.05482019 RMS(Int)= 0.00241137 Iteration 2 RMS(Cart)= 0.00327502 RMS(Int)= 0.00087514 Iteration 3 RMS(Cart)= 0.00001033 RMS(Int)= 0.00087511 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62932 -0.01196 0.00000 0.00125 0.00209 2.63141 R2 2.02941 -0.00095 0.00000 -0.00046 -0.00046 2.02895 R3 2.03027 -0.00036 0.00000 0.00030 0.00030 2.03057 R4 2.61895 -0.00870 0.00000 0.00484 0.00565 2.62460 R5 2.04556 -0.00902 0.00000 0.00770 0.00770 2.05327 R6 4.20643 0.01408 0.00000 -0.17413 -0.17406 4.03236 R7 2.02936 -0.00081 0.00000 -0.00012 -0.00012 2.02924 R8 2.02922 -0.00016 0.00000 0.00130 0.00130 2.03052 R9 2.62960 -0.01360 0.00000 -0.01417 -0.01499 2.61461 R10 2.02977 -0.00036 0.00000 0.00229 0.00229 2.03206 R11 2.02943 -0.00085 0.00000 -0.00093 -0.00093 2.02850 R12 2.62107 -0.00939 0.00000 -0.01362 -0.01449 2.60658 R13 2.05359 -0.01183 0.00000 -0.01022 -0.01022 2.04338 R14 2.02874 -0.00016 0.00000 0.00376 0.00376 2.03250 R15 2.02959 -0.00073 0.00000 -0.00054 -0.00054 2.02905 R16 4.20024 0.01356 0.00000 -0.16977 -0.16983 4.03041 A1 2.13750 -0.00313 0.00000 -0.01830 -0.02013 2.11737 A2 2.05797 0.00120 0.00000 -0.00441 -0.00442 2.05355 A3 2.01408 0.00083 0.00000 -0.00029 -0.00047 2.01361 A4 2.03144 0.01724 0.00000 -0.02442 -0.02716 2.00428 A5 2.10627 -0.01176 0.00000 -0.01606 -0.01618 2.09009 A6 2.05122 -0.00659 0.00000 0.00523 0.00449 2.05571 A7 1.64457 0.00997 0.00000 0.09552 0.09621 1.74077 A8 2.12774 -0.00100 0.00000 -0.00891 -0.01036 2.11738 A9 2.08138 -0.00159 0.00000 -0.01160 -0.01145 2.06993 A10 1.68738 0.00399 0.00000 0.00610 0.00529 1.69267 A11 1.70089 -0.01061 0.00000 -0.05309 -0.05259 1.64830 A12 2.01586 0.00115 0.00000 0.00128 0.00081 2.01667 A13 1.68698 0.00637 0.00000 0.03564 0.03406 1.72104 A14 1.68251 -0.01039 0.00000 0.00656 0.00700 1.68951 A15 1.69817 0.00602 0.00000 0.00695 0.00804 1.70621 A16 2.06613 0.00084 0.00000 -0.01121 -0.01086 2.05527 A17 2.12740 -0.00267 0.00000 -0.01021 -0.01133 2.11608 A18 2.01738 0.00081 0.00000 0.00133 0.00084 2.01823 A19 2.03944 0.01757 0.00000 0.01709 0.01803 2.05747 A20 2.10763 -0.01212 0.00000 -0.02980 -0.03102 2.07661 A21 2.05115 -0.00672 0.00000 -0.01069 -0.01204 2.03911 A22 2.09067 -0.00210 0.00000 -0.01900 -0.01889 2.07179 A23 2.11539 -0.00051 0.00000 -0.00336 -0.00443 2.11096 A24 2.01827 0.00113 0.00000 0.00316 0.00268 2.02096 A25 1.68934 0.00630 0.00000 0.08368 0.08454 1.77389 A26 1.68653 0.00671 0.00000 0.01912 0.01888 1.70541 A27 1.69556 -0.01098 0.00000 -0.05097 -0.05084 1.64472 A28 1.64470 0.01018 0.00000 0.04620 0.04464 1.68933 A29 1.68872 -0.00998 0.00000 0.00769 0.00823 1.69695 A30 1.70091 0.00332 0.00000 -0.00256 -0.00145 1.69946 D1 -3.08538 -0.00576 0.00000 -0.06714 -0.06683 3.13097 D2 0.52008 -0.00177 0.00000 0.01288 0.01222 0.53230 D3 -0.36545 -0.00851 0.00000 -0.12973 -0.12917 -0.49462 D4 -3.04318 -0.00452 0.00000 -0.04970 -0.05012 -3.09329 D5 -1.42251 0.01613 0.00000 0.13130 0.13069 -1.29182 D6 3.10541 0.00512 0.00000 0.06390 0.06370 -3.11407 D7 0.33996 0.00936 0.00000 0.12340 0.12311 0.46307 D8 1.27027 0.01059 0.00000 0.04836 0.04784 1.31810 D9 -0.48500 -0.00043 0.00000 -0.01904 -0.01915 -0.50415 D10 3.03273 0.00381 0.00000 0.04047 0.04026 3.07299 D11 0.03829 -0.00159 0.00000 0.01788 0.01552 0.05380 D12 2.12651 -0.00154 0.00000 0.01465 0.01299 2.13950 D13 -2.11630 -0.00165 0.00000 0.01865 0.01689 -2.09940 D14 2.18227 -0.00010 0.00000 0.02766 0.02750 2.20977 D15 -2.01269 -0.00004 0.00000 0.02443 0.02497 -1.98772 D16 0.02769 -0.00015 0.00000 0.02843 0.02887 0.05656 D17 -2.06058 -0.00019 0.00000 0.01973 0.01946 -2.04112 D18 0.02765 -0.00014 0.00000 0.01650 0.01693 0.04457 D19 2.06802 -0.00025 0.00000 0.02051 0.02083 2.08886 D20 1.40531 -0.01709 0.00000 -0.08303 -0.08348 1.32183 D21 -1.29454 -0.01257 0.00000 -0.02340 -0.02366 -1.31820 D22 -0.35728 -0.00889 0.00000 -0.10853 -0.10841 -0.46570 D23 -3.05713 -0.00437 0.00000 -0.04890 -0.04860 -3.10573 D24 -3.08193 -0.00630 0.00000 -0.05362 -0.05437 -3.13630 D25 0.50141 -0.00178 0.00000 0.00601 0.00545 0.50686 D26 0.33241 0.00985 0.00000 0.10577 0.10587 0.43828 D27 3.09649 0.00553 0.00000 0.04718 0.04819 -3.13851 D28 3.04687 0.00381 0.00000 0.04285 0.04220 3.08907 D29 -0.47224 -0.00051 0.00000 -0.01575 -0.01549 -0.48772 D30 1.41172 -0.01735 0.00000 -0.14226 -0.14126 1.27046 D31 -1.26601 -0.01337 0.00000 -0.06223 -0.06221 -1.32821 D32 0.02936 -0.00192 0.00000 -0.01220 -0.00970 0.01965 D33 -2.07708 -0.00007 0.00000 -0.00243 -0.00075 -2.07783 D34 2.16301 0.00017 0.00000 -0.00677 -0.00493 2.15808 D35 -2.13358 -0.00157 0.00000 -0.01600 -0.01607 -2.14964 D36 2.04318 0.00028 0.00000 -0.00623 -0.00711 2.03606 D37 0.00008 0.00052 0.00000 -0.01057 -0.01130 -0.01122 D38 2.11232 -0.00164 0.00000 -0.00965 -0.00920 2.10313 D39 0.00589 0.00021 0.00000 0.00012 -0.00024 0.00565 D40 -2.03721 0.00045 0.00000 -0.00422 -0.00443 -2.04163 D41 -1.41766 0.01581 0.00000 0.07271 0.07389 -1.34376 D42 1.29680 0.00977 0.00000 0.00978 0.01022 1.30702 Item Value Threshold Converged? Maximum Force 0.017568 0.000450 NO RMS Force 0.007648 0.000300 NO Maximum Displacement 0.242940 0.001800 NO RMS Displacement 0.054595 0.001200 NO Predicted change in Energy=-1.185307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093073 -0.567512 0.254813 2 6 0 -0.014708 0.323690 1.321878 3 6 0 1.181646 0.286465 2.026386 4 6 0 0.918538 -1.545763 3.087973 5 6 0 -0.298267 -1.924415 2.549142 6 6 0 -0.305792 -2.432783 1.266920 7 1 0 -0.974870 -0.632669 -0.354251 8 1 0 -0.915299 0.592750 1.866961 9 1 0 -1.196900 -1.422516 2.880474 10 1 0 0.589059 -2.894602 0.889058 11 1 0 -1.222727 -2.739217 0.799779 12 1 0 0.823968 -0.845242 -0.231525 13 1 0 1.344090 0.912035 2.883930 14 1 0 2.069138 -0.039789 1.516018 15 1 0 1.802984 -2.034296 2.719996 16 1 0 0.987384 -1.148099 4.082652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392483 0.000000 3 C 2.343642 1.388877 0.000000 4 C 3.163405 2.735853 2.133835 0.000000 5 C 2.673432 2.576928 2.711348 1.383593 0.000000 6 C 2.132802 2.772344 3.191170 2.366859 1.379343 7 H 1.073672 2.155445 3.341078 4.033317 3.249014 8 H 2.149717 1.086542 2.125183 3.070353 2.679966 9 H 2.973813 2.622219 3.050830 2.129161 1.081308 10 H 2.506575 3.302918 3.429848 2.600606 2.117661 11 H 2.507869 3.333661 4.054667 3.353384 2.139813 12 H 1.074533 2.117271 2.550854 3.393927 3.186869 13 H 3.341669 2.152321 1.073829 2.502698 3.294673 14 H 2.558180 2.124198 1.074504 2.462291 3.197462 15 H 3.438549 3.289200 2.500618 1.075321 2.111047 16 H 4.019555 3.285152 2.514745 1.073435 2.146442 6 7 8 9 10 6 C 0.000000 7 H 2.513220 0.000000 8 H 3.144105 2.537515 0.000000 9 H 2.101968 3.337155 2.273281 0.000000 10 H 1.075553 3.017952 3.921863 3.053265 0.000000 11 H 1.073729 2.414697 3.512178 2.462451 1.820627 12 H 2.458044 1.815508 3.081641 3.755222 2.347502 13 H 4.065051 4.271944 2.498201 3.450619 4.363493 14 H 3.380645 3.621519 3.070851 3.800089 3.276228 15 H 2.591748 4.374018 3.875320 3.065833 2.359253 16 H 3.354260 4.878752 3.400006 2.508312 3.661690 11 12 13 14 15 11 H 0.000000 12 H 2.973161 0.000000 13 H 4.925838 3.614499 0.000000 14 H 4.316976 2.291966 1.817373 0.000000 15 H 3.652270 3.329234 2.986357 2.344880 0.000000 16 H 4.265384 4.327880 2.410047 2.997691 1.818620 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 -0.863438 -1.311338 -0.200455 2 6 0 -1.303841 -0.180905 0.483047 3 6 0 -1.225545 1.003865 -0.237487 4 6 0 0.882840 1.326264 -0.174039 5 6 0 1.248738 0.172274 0.495853 6 6 0 1.248215 -1.011924 -0.211439 7 1 0 -0.869164 -2.280431 0.261711 8 1 0 -1.191754 -0.125626 1.562377 9 1 0 1.069777 0.105194 1.560136 10 1 0 1.374263 -0.976074 -1.278979 11 1 0 1.520993 -1.937048 0.260399 12 1 0 -0.949133 -1.311547 -1.271566 13 1 0 -1.514233 1.942047 0.197921 14 1 0 -1.270377 0.957468 -1.310053 15 1 0 1.038758 1.358833 -1.237498 16 1 0 0.869055 2.277759 0.322680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6009519 3.9456745 2.5416696 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 231.8702347999 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) = -231.585474063 A.U. after 13 cycles Convg = 0.7242D-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 -0.012676146 0.007278520 0.002964898 2 6 0.020403464 -0.008354701 -0.010480251 3 6 -0.010239672 0.004450091 0.009313451 4 6 -0.008453257 0.004004475 0.004464389 5 6 0.012861512 -0.014369250 -0.000076616 6 6 -0.008805501 0.005881801 -0.000776946 7 1 -0.000148280 0.000684252 0.000329029 8 1 0.007178416 0.008791151 -0.012467899 9 1 0.002865430 -0.012266020 0.007386132 10 1 -0.001816098 -0.001671461 0.000202543 11 1 0.000331956 -0.000425092 0.000667324 12 1 -0.001168866 0.001779150 -0.002271009 13 1 -0.000187873 0.000985364 -0.001079222 14 1 0.000315019 0.003629117 -0.000472957 15 1 0.000362204 -0.000055254 0.002384751 16 1 -0.000822310 -0.000342142 -0.000087617 ------------------------------------------------------------------- Cartesian Forces: Max 0.020403464 RMS 0.006706296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017208629 RMS 0.005463240 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 --- -0.20424 0.00169 0.00867 0.01150 0.01764 Eigenvalues --- 0.02043 0.02099 0.02190 0.02469 0.02544 Eigenvalues --- 0.02612 0.02653 0.03802 0.04317 0.05428 Eigenvalues --- 0.05569 0.05963 0.06205 0.06638 0.06862 Eigenvalues --- 0.07274 0.07885 0.09022 0.10554 0.12146 Eigenvalues --- 0.14447 0.16475 0.28222 0.32139 0.32823 Eigenvalues --- 0.35024 0.35143 0.35232 0.35448 0.35722 Eigenvalues --- 0.35769 0.35906 0.35932 0.38845 0.40061 Eigenvalues --- 0.44745 0.831021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 R4 1 0.56203 -0.55859 -0.23718 0.23501 0.23081 R12 D1 D24 D2 D25 1 -0.23058 -0.10412 0.10412 -0.10400 0.10218 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05510 -0.23718 -0.00019 -0.20424 2 R2 0.00412 0.00280 0.00652 0.00169 3 R3 0.00303 0.00447 0.00273 0.00867 4 R4 -0.05449 0.23081 0.00596 0.01150 5 R5 0.00001 -0.00103 -0.00887 0.01764 6 R6 0.57681 -0.55859 0.00119 0.02043 7 R7 -0.00406 -0.00242 -0.00019 0.02099 8 R8 -0.00297 -0.00411 0.00288 0.02190 9 R9 -0.05401 0.23501 0.00173 0.02469 10 R10 -0.00297 -0.00446 -0.00053 0.02544 11 R11 -0.00406 -0.00280 -0.00010 0.02612 12 R12 0.05353 -0.23058 0.00020 0.02653 13 R13 0.00002 0.00080 -0.00038 0.03802 14 R14 0.00302 0.00410 -0.00815 0.04317 15 R15 0.00412 0.00232 0.00066 0.05428 16 R16 -0.57581 0.56203 0.00015 0.05569 17 A1 -0.03059 0.02956 0.00064 0.05963 18 A2 -0.00774 0.02933 0.00019 0.06205 19 A3 -0.02646 -0.00725 0.00158 0.06638 20 A4 -0.00085 0.00259 0.00041 0.06862 21 A5 -0.00886 -0.00069 0.00123 0.07274 22 A6 0.00993 -0.00170 -0.00086 0.07885 23 A7 -0.10723 0.09489 0.00078 0.09022 24 A8 0.04080 -0.02652 -0.00016 0.10554 25 A9 0.01938 -0.02749 -0.00107 0.12146 26 A10 -0.04557 -0.00739 0.00172 0.14447 27 A11 -0.01385 0.01651 0.00113 0.16475 28 A12 0.01087 0.00963 0.00082 0.28222 29 A13 -0.10971 0.09332 -0.00077 0.32139 30 A14 0.00212 0.01863 0.00491 0.32823 31 A15 -0.02735 -0.00455 0.00003 0.35024 32 A16 0.00939 -0.02764 -0.00008 0.35143 33 A17 0.02675 -0.02944 0.00002 0.35232 34 A18 0.02682 0.00752 -0.00070 0.35448 35 A19 0.00114 -0.00423 -0.00094 0.35722 36 A20 0.00960 -0.00204 -0.00046 0.35769 37 A21 -0.01058 0.00633 -0.00213 0.35906 38 A22 -0.02130 0.02675 0.00005 0.35932 39 A23 -0.03736 0.02638 -0.00051 0.38845 40 A24 -0.01260 -0.00925 0.00313 0.40061 41 A25 0.10982 -0.09625 0.00855 0.44745 42 A26 0.02710 0.00607 0.04750 0.83102 43 A27 -0.00249 -0.01927 0.000001000.00000 44 A28 0.10574 -0.09134 0.000001000.00000 45 A29 0.01510 -0.01713 0.000001000.00000 46 A30 0.04625 0.00609 0.000001000.00000 47 D1 0.16275 -0.10412 0.000001000.00000 48 D2 0.15908 -0.10400 0.000001000.00000 49 D3 0.00715 0.01238 0.000001000.00000 50 D4 0.00348 0.01250 0.000001000.00000 51 D5 0.06366 -0.05580 0.000001000.00000 52 D6 0.17760 -0.10175 0.000001000.00000 53 D7 -0.01012 0.01161 0.000001000.00000 54 D8 0.06117 -0.05562 0.000001000.00000 55 D9 0.17511 -0.10158 0.000001000.00000 56 D10 -0.01261 0.01179 0.000001000.00000 57 D11 -0.00066 -0.00365 0.000001000.00000 58 D12 -0.01486 -0.00700 0.000001000.00000 59 D13 0.00764 0.00381 0.000001000.00000 60 D14 0.00106 -0.00882 0.000001000.00000 61 D15 -0.01314 -0.01217 0.000001000.00000 62 D16 0.00935 -0.00136 0.000001000.00000 63 D17 0.00296 0.00279 0.000001000.00000 64 D18 -0.01124 -0.00056 0.000001000.00000 65 D19 0.01126 0.01025 0.000001000.00000 66 D20 -0.06475 0.05671 0.000001000.00000 67 D21 -0.06205 0.05476 0.000001000.00000 68 D22 -0.00698 -0.01086 0.000001000.00000 69 D23 -0.00428 -0.01280 0.000001000.00000 70 D24 -0.16255 0.10412 0.000001000.00000 71 D25 -0.15985 0.10218 0.000001000.00000 72 D26 0.00896 -0.01087 0.000001000.00000 73 D27 -0.17892 0.10072 0.000001000.00000 74 D28 0.01202 -0.01130 0.000001000.00000 75 D29 -0.17585 0.10030 0.000001000.00000 76 D30 0.06492 -0.05632 0.000001000.00000 77 D31 0.06126 -0.05620 0.000001000.00000 78 D32 0.00193 -0.00098 0.000001000.00000 79 D33 -0.00216 -0.00519 0.000001000.00000 80 D34 -0.00205 0.00668 0.000001000.00000 81 D35 -0.00816 -0.00526 0.000001000.00000 82 D36 -0.01225 -0.00946 0.000001000.00000 83 D37 -0.01214 0.00240 0.000001000.00000 84 D38 0.01525 0.00485 0.000001000.00000 85 D39 0.01116 0.00065 0.000001000.00000 86 D40 0.01126 0.01251 0.000001000.00000 87 D41 -0.06545 0.05617 0.000001000.00000 88 D42 -0.06239 0.05575 0.000001000.00000 RFO step: Lambda0=1.728176489D-07 Lambda=-1.22021164D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.05024919 RMS(Int)= 0.00216932 Iteration 2 RMS(Cart)= 0.00262715 RMS(Int)= 0.00102428 Iteration 3 RMS(Cart)= 0.00000620 RMS(Int)= 0.00102427 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63141 -0.00537 0.00000 -0.00290 -0.00387 2.62754 R2 2.02895 -0.00011 0.00000 0.00003 0.00003 2.02898 R3 2.03057 -0.00043 0.00000 0.00143 0.00143 2.03200 R4 2.62460 -0.00333 0.00000 -0.00069 -0.00163 2.62296 R5 2.05327 -0.01003 0.00000 -0.01200 -0.01200 2.04126 R6 4.03236 0.01203 0.00000 -0.15978 -0.15987 3.87249 R7 2.02924 -0.00032 0.00000 -0.00014 -0.00014 2.02910 R8 2.03052 -0.00062 0.00000 0.00181 0.00181 2.03233 R9 2.61461 -0.00216 0.00000 0.02223 0.02315 2.63776 R10 2.03206 -0.00049 0.00000 -0.00276 -0.00276 2.02930 R11 2.02850 -0.00026 0.00000 0.00049 0.00049 2.02899 R12 2.60658 0.00155 0.00000 0.02584 0.02683 2.63341 R13 2.04338 -0.00581 0.00000 0.00806 0.00806 2.05143 R14 2.03250 -0.00086 0.00000 -0.00337 -0.00337 2.02913 R15 2.02905 -0.00045 0.00000 -0.00017 -0.00017 2.02889 R16 4.03041 0.01194 0.00000 -0.16483 -0.16474 3.86567 A1 2.11737 -0.00120 0.00000 -0.00530 -0.00655 2.11082 A2 2.05355 0.00050 0.00000 -0.02416 -0.02417 2.02939 A3 2.01361 -0.00030 0.00000 -0.00764 -0.00949 2.00412 A4 2.00428 0.01721 0.00000 0.05076 0.05239 2.05667 A5 2.09009 -0.00968 0.00000 -0.03219 -0.03311 2.05698 A6 2.05571 -0.00680 0.00000 -0.02635 -0.02707 2.02863 A7 1.74077 0.00409 0.00000 0.01323 0.01139 1.75217 A8 2.11738 0.00000 0.00000 -0.00724 -0.00903 2.10835 A9 2.06993 -0.00162 0.00000 -0.02746 -0.02796 2.04197 A10 1.69267 0.00438 0.00000 0.02428 0.02579 1.71846 A11 1.64830 -0.00476 0.00000 0.06001 0.06040 1.70871 A12 2.01667 -0.00007 0.00000 -0.00559 -0.00815 2.00852 A13 1.72104 0.00310 0.00000 0.08520 0.08555 1.80659 A14 1.68951 -0.00754 0.00000 -0.03769 -0.03780 1.65171 A15 1.70621 0.00607 0.00000 0.01076 0.01063 1.71683 A16 2.05527 0.00231 0.00000 0.00301 0.00223 2.05751 A17 2.11608 -0.00299 0.00000 -0.02055 -0.02164 2.09444 A18 2.01823 -0.00022 0.00000 -0.01064 -0.01100 2.00722 A19 2.05747 0.01371 0.00000 -0.02216 -0.02550 2.03196 A20 2.07661 -0.00885 0.00000 -0.01199 -0.01189 2.06472 A21 2.03911 -0.00506 0.00000 -0.00266 -0.00287 2.03624 A22 2.07179 0.00005 0.00000 0.00013 -0.00043 2.07135 A23 2.11096 -0.00136 0.00000 -0.01068 -0.01162 2.09934 A24 2.02096 -0.00006 0.00000 -0.01382 -0.01428 2.00667 A25 1.77389 0.00120 0.00000 0.00766 0.00565 1.77954 A26 1.70541 0.00594 0.00000 0.01581 0.01708 1.72249 A27 1.64472 -0.00527 0.00000 0.05784 0.05842 1.70313 A28 1.68933 0.00593 0.00000 0.09205 0.09232 1.78166 A29 1.69695 -0.00723 0.00000 -0.04099 -0.04095 1.65601 A30 1.69946 0.00423 0.00000 0.00335 0.00257 1.70203 D1 3.13097 -0.00266 0.00000 -0.03061 -0.03195 3.09903 D2 0.53230 -0.00227 0.00000 -0.00909 -0.00965 0.52265 D3 -0.49462 -0.00503 0.00000 -0.11799 -0.11791 -0.61253 D4 -3.09329 -0.00465 0.00000 -0.09647 -0.09562 3.09428 D5 -1.29182 0.00952 0.00000 0.04313 0.04463 -1.24719 D6 -3.11407 0.00144 0.00000 0.00709 0.00868 -3.10539 D7 0.46307 0.00590 0.00000 0.11363 0.11352 0.57658 D8 1.31810 0.00799 0.00000 0.01950 0.02018 1.33828 D9 -0.50415 -0.00008 0.00000 -0.01654 -0.01577 -0.51992 D10 3.07299 0.00437 0.00000 0.09000 0.08906 -3.12113 D11 0.05380 -0.00303 0.00000 -0.01902 -0.01628 0.03752 D12 2.13950 -0.00177 0.00000 -0.00602 -0.00516 2.13434 D13 -2.09940 -0.00237 0.00000 -0.02286 -0.02240 -2.12181 D14 2.20977 -0.00072 0.00000 -0.01618 -0.01478 2.19498 D15 -1.98772 0.00055 0.00000 -0.00319 -0.00366 -1.99139 D16 0.05656 -0.00005 0.00000 -0.02002 -0.02091 0.03565 D17 -2.04112 -0.00097 0.00000 -0.00777 -0.00582 -2.04694 D18 0.04457 0.00029 0.00000 0.00523 0.00530 0.04987 D19 2.08886 -0.00031 0.00000 -0.01161 -0.01195 2.07691 D20 1.32183 -0.01208 0.00000 -0.14007 -0.13909 1.18274 D21 -1.31820 -0.01027 0.00000 -0.06147 -0.06119 -1.37939 D22 -0.46570 -0.00572 0.00000 -0.14584 -0.14539 -0.61109 D23 -3.10573 -0.00391 0.00000 -0.06724 -0.06749 3.10996 D24 -3.13630 -0.00360 0.00000 -0.07674 -0.07653 3.07036 D25 0.50686 -0.00179 0.00000 0.00186 0.00137 0.50822 D26 0.43828 0.00644 0.00000 0.13532 0.13500 0.57328 D27 -3.13851 0.00286 0.00000 0.06880 0.06842 -3.07008 D28 3.08907 0.00343 0.00000 0.05588 0.05594 -3.13818 D29 -0.48772 -0.00015 0.00000 -0.01064 -0.01063 -0.49835 D30 1.27046 -0.01036 0.00000 -0.05338 -0.05435 1.21612 D31 -1.32821 -0.00997 0.00000 -0.03186 -0.03205 -1.36027 D32 0.01965 0.00027 0.00000 0.02966 0.02703 0.04668 D33 -2.07783 0.00047 0.00000 0.01831 0.01754 -2.06029 D34 2.15808 0.00117 0.00000 0.04050 0.03988 2.19796 D35 -2.14964 -0.00084 0.00000 0.02757 0.02625 -2.12340 D36 2.03606 -0.00064 0.00000 0.01623 0.01675 2.05281 D37 -0.01122 0.00006 0.00000 0.03841 0.03909 0.02787 D38 2.10313 -0.00043 0.00000 0.02215 0.02037 2.12350 D39 0.00565 -0.00023 0.00000 0.01080 0.01088 0.01652 D40 -2.04163 0.00047 0.00000 0.03298 0.03322 -2.00842 D41 -1.34376 0.01137 0.00000 0.12914 0.12823 -1.21553 D42 1.30702 0.00836 0.00000 0.04970 0.04917 1.35620 Item Value Threshold Converged? Maximum Force 0.017209 0.000450 NO RMS Force 0.005463 0.000300 NO Maximum Displacement 0.205735 0.001800 NO RMS Displacement 0.050314 0.001200 NO Predicted change in Energy=-7.319028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096644 -0.612854 0.253581 2 6 0 0.035454 0.292636 1.300454 3 6 0 1.199933 0.246406 2.054396 4 6 0 0.906500 -1.502773 3.080862 5 6 0 -0.309489 -1.973270 2.582487 6 6 0 -0.316339 -2.385150 1.251221 7 1 0 -0.992632 -0.646988 -0.337049 8 1 0 -0.860418 0.593539 1.823601 9 1 0 -1.226171 -1.531386 2.960504 10 1 0 0.572588 -2.829632 0.844741 11 1 0 -1.232342 -2.695998 0.785372 12 1 0 0.804500 -0.860241 -0.278385 13 1 0 1.337554 0.901211 2.894182 14 1 0 2.102913 -0.032931 1.541351 15 1 0 1.807940 -1.964859 2.724411 16 1 0 0.961827 -1.109670 4.078476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390434 0.000000 3 C 2.379574 1.388012 0.000000 4 C 3.129181 2.674335 2.049234 0.000000 5 C 2.705519 2.626200 2.735726 1.395843 0.000000 6 C 2.045625 2.701245 3.141538 2.370974 1.393543 7 H 1.073688 2.149715 3.365190 4.002648 3.278627 8 H 2.122191 1.080191 2.102098 3.016161 2.732753 9 H 3.073591 2.770293 3.141267 2.136257 1.085571 10 H 2.389863 3.200741 3.364347 2.621505 2.128655 11 H 2.431481 3.287028 4.022950 3.356741 2.145603 12 H 1.075290 2.100784 2.612069 3.421666 3.265638 13 H 3.364831 2.146112 1.073755 2.449448 3.327544 14 H 2.613945 2.106754 1.075461 2.441707 3.266277 15 H 3.400052 3.204004 2.389202 1.073860 2.122197 16 H 3.999626 3.246850 2.447966 1.073696 2.144769 6 7 8 9 10 6 C 0.000000 7 H 2.449731 0.000000 8 H 3.081595 2.494954 0.000000 9 H 2.116213 3.422069 2.437545 0.000000 10 H 1.073769 2.934361 3.837938 3.065523 0.000000 11 H 1.073640 2.348560 3.469481 2.467297 1.810844 12 H 2.433377 1.810691 3.050209 3.881297 2.278968 13 H 4.029250 4.274055 2.464120 3.534772 4.324877 14 H 3.386723 3.672581 3.041950 3.916907 3.263233 15 H 2.619064 4.353450 3.804864 3.073999 2.409789 16 H 3.354688 4.850860 3.362433 2.492999 3.683316 11 12 13 14 15 11 H 0.000000 12 H 2.941141 0.000000 13 H 4.898097 3.667703 0.000000 14 H 4.334438 2.383644 1.813436 0.000000 15 H 3.679368 3.353186 2.909371 2.284510 0.000000 16 H 4.263255 4.366830 2.363760 2.983027 1.811284 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 0.742801 1.381605 -0.168895 2 6 0 1.267070 0.267027 0.476211 3 6 0 1.265996 -0.939371 -0.210213 4 6 0 -0.736046 -1.376011 -0.187125 5 6 0 -1.302513 -0.275015 0.457312 6 6 0 -1.253174 0.937524 -0.227726 7 1 0 0.683223 2.330732 0.329517 8 1 0 1.156103 0.206080 1.548957 9 1 0 -1.242888 -0.225651 1.540119 10 1 0 -1.312786 0.926521 -1.299783 11 1 0 -1.610951 1.836838 0.236960 12 1 0 0.906857 1.438400 -1.230078 13 1 0 1.628776 -1.836745 0.254611 14 1 0 1.395181 -0.894217 -1.276932 15 1 0 -0.824802 -1.432932 -1.255796 16 1 0 -0.683517 -2.323584 0.315040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5721478 4.0666054 2.5610159 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 232.6509293110 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) = -231.591104216 A.U. after 14 cycles Convg = 0.9291D-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 -0.002451529 0.011757599 0.000890056 2 6 0.008100305 -0.002605037 -0.004069134 3 6 -0.006556769 0.006901284 -0.003045867 4 6 -0.012061398 -0.003751318 0.007096146 5 6 0.015029479 -0.002454159 -0.009229070 6 6 -0.009416460 0.001158437 0.006934736 7 1 -0.000343238 0.002158032 0.000441988 8 1 0.002209993 0.008071451 -0.007929619 9 1 0.005581634 -0.011498039 0.004341806 10 1 -0.000110435 -0.002928497 0.001246522 11 1 -0.000233350 -0.002567671 0.001496555 12 1 -0.001080532 -0.002343019 -0.001921359 13 1 -0.000790603 0.001170610 -0.000929112 14 1 0.001585961 0.000263236 0.002096918 15 1 0.000599745 -0.001658851 0.001537384 16 1 -0.000062802 -0.001674058 0.001042049 ------------------------------------------------------------------- Cartesian Forces: Max 0.015029479 RMS 0.005337891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014670008 RMS 0.004299463 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 --- -0.20389 0.00745 0.00904 0.01210 0.01551 Eigenvalues --- 0.02041 0.02084 0.02411 0.02510 0.02597 Eigenvalues --- 0.02644 0.02659 0.04133 0.04537 0.05407 Eigenvalues --- 0.05503 0.05929 0.06250 0.06610 0.06776 Eigenvalues --- 0.07197 0.07900 0.08996 0.10330 0.12005 Eigenvalues --- 0.14471 0.16141 0.28066 0.32182 0.32711 Eigenvalues --- 0.35023 0.35141 0.35228 0.35445 0.35722 Eigenvalues --- 0.35771 0.35912 0.35930 0.38813 0.40132 Eigenvalues --- 0.44573 0.820421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 R12 1 0.56665 -0.56297 -0.23635 0.23458 -0.23043 R4 D2 D1 D24 D25 1 0.23017 -0.10159 -0.10139 0.10076 0.09923 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05351 -0.23635 -0.00006 -0.20389 2 R2 0.00408 0.00280 0.00371 0.00745 3 R3 0.00300 0.00446 0.00178 0.00904 4 R4 -0.05288 0.23017 0.00838 0.01210 5 R5 0.00000 -0.00101 -0.00024 0.01551 6 R6 0.57861 -0.56297 -0.00007 0.02041 7 R7 -0.00409 -0.00242 0.00003 0.02084 8 R8 -0.00300 -0.00409 0.00059 0.02411 9 R9 -0.05470 0.23458 -0.00021 0.02510 10 R10 -0.00300 -0.00443 -0.00008 0.02597 11 R11 -0.00409 -0.00280 0.00011 0.02644 12 R12 0.05413 -0.23043 0.00014 0.02659 13 R13 0.00000 0.00075 -0.00512 0.04133 14 R14 0.00300 0.00408 0.00190 0.04537 15 R15 0.00408 0.00233 0.00001 0.05407 16 R16 -0.57880 0.56665 0.00019 0.05503 17 A1 -0.03292 0.03118 -0.00017 0.05929 18 A2 -0.01413 0.03429 -0.00184 0.06250 19 A3 -0.02976 -0.00439 0.00006 0.06610 20 A4 -0.00179 0.00325 -0.00031 0.06776 21 A5 -0.00787 -0.00192 0.00021 0.07197 22 A6 0.00959 -0.00104 0.00170 0.07900 23 A7 -0.10597 0.09142 0.00038 0.08996 24 A8 0.04588 -0.02941 -0.00007 0.10330 25 A9 0.02716 -0.03281 0.00091 0.12005 26 A10 -0.04857 -0.00312 0.00486 0.14471 27 A11 -0.01562 0.01745 -0.00549 0.16141 28 A12 0.01686 0.00643 0.00037 0.28066 29 A13 -0.11015 0.09083 0.00397 0.32182 30 A14 0.00485 0.01724 0.00294 0.32711 31 A15 -0.03010 0.00039 0.00016 0.35023 32 A16 0.01075 -0.02939 0.00018 0.35141 33 A17 0.03393 -0.03307 0.00012 0.35228 34 A18 0.02808 0.00551 0.00089 0.35445 35 A19 0.00186 -0.00480 -0.00017 0.35722 36 A20 0.00692 0.00011 0.00074 0.35771 37 A21 -0.00873 0.00468 0.00048 0.35912 38 A22 -0.02336 0.02822 0.00002 0.35930 39 A23 -0.04597 0.02997 -0.00048 0.38813 40 A24 -0.01331 -0.00753 -0.00373 0.40132 41 A25 0.10882 -0.09227 0.00119 0.44573 42 A26 0.02911 0.00204 0.03750 0.82042 43 A27 -0.00210 -0.02000 0.000001000.00000 44 A28 0.10751 -0.08926 0.000001000.00000 45 A29 0.01233 -0.01573 0.000001000.00000 46 A30 0.04899 0.00145 0.000001000.00000 47 D1 0.16055 -0.10139 0.000001000.00000 48 D2 0.15759 -0.10159 0.000001000.00000 49 D3 0.00798 0.01120 0.000001000.00000 50 D4 0.00501 0.01100 0.000001000.00000 51 D5 0.06189 -0.05180 0.000001000.00000 52 D6 0.17594 -0.09896 0.000001000.00000 53 D7 -0.00841 0.01048 0.000001000.00000 54 D8 0.05927 -0.05191 0.000001000.00000 55 D9 0.17333 -0.09908 0.000001000.00000 56 D10 -0.01102 0.01036 0.000001000.00000 57 D11 -0.00184 -0.00253 0.000001000.00000 58 D12 -0.01461 -0.00674 0.000001000.00000 59 D13 0.01023 0.00248 0.000001000.00000 60 D14 -0.00054 -0.00724 0.000001000.00000 61 D15 -0.01331 -0.01144 0.000001000.00000 62 D16 0.01153 -0.00223 0.000001000.00000 63 D17 0.00200 0.00285 0.000001000.00000 64 D18 -0.01077 -0.00135 0.000001000.00000 65 D19 0.01407 0.00786 0.000001000.00000 66 D20 -0.06206 0.05255 0.000001000.00000 67 D21 -0.05920 0.05102 0.000001000.00000 68 D22 -0.00600 -0.01143 0.000001000.00000 69 D23 -0.00314 -0.01295 0.000001000.00000 70 D24 -0.15988 0.10076 0.000001000.00000 71 D25 -0.15702 0.09923 0.000001000.00000 72 D26 0.01063 -0.01177 0.000001000.00000 73 D27 -0.17535 0.09788 0.000001000.00000 74 D28 0.01303 -0.01174 0.000001000.00000 75 D29 -0.17295 0.09791 0.000001000.00000 76 D30 0.06223 -0.05246 0.000001000.00000 77 D31 0.05927 -0.05266 0.000001000.00000 78 D32 0.00136 -0.00050 0.000001000.00000 79 D33 -0.00222 -0.00512 0.000001000.00000 80 D34 0.00124 0.00530 0.000001000.00000 81 D35 -0.00968 -0.00429 0.000001000.00000 82 D36 -0.01326 -0.00891 0.000001000.00000 83 D37 -0.00980 0.00151 0.000001000.00000 84 D38 0.01510 0.00456 0.000001000.00000 85 D39 0.01152 -0.00006 0.000001000.00000 86 D40 0.01497 0.01036 0.000001000.00000 87 D41 -0.06142 0.05158 0.000001000.00000 88 D42 -0.05902 0.05161 0.000001000.00000 RFO step: Lambda0=1.987359406D-08 Lambda=-7.54974995D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05890247 RMS(Int)= 0.00287014 Iteration 2 RMS(Cart)= 0.00315557 RMS(Int)= 0.00152014 Iteration 3 RMS(Cart)= 0.00000677 RMS(Int)= 0.00152013 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62754 -0.00330 0.00000 0.01480 0.01574 2.64328 R2 2.02898 -0.00003 0.00000 0.00289 0.00289 2.03187 R3 2.03200 0.00058 0.00000 0.00025 0.00025 2.03225 R4 2.62296 -0.00200 0.00000 0.01645 0.01766 2.64062 R5 2.04126 -0.00342 0.00000 0.01375 0.01375 2.05501 R6 3.87249 0.01440 0.00000 -0.10124 -0.10091 3.77158 R7 2.02910 -0.00011 0.00000 0.00143 0.00143 2.03053 R8 2.03233 0.00026 0.00000 -0.00050 -0.00050 2.03183 R9 2.63776 -0.00711 0.00000 -0.01461 -0.01570 2.62206 R10 2.02930 0.00071 0.00000 0.00648 0.00648 2.03578 R11 2.02899 0.00035 0.00000 0.00313 0.00313 2.03212 R12 2.63341 -0.00530 0.00000 -0.00609 -0.00717 2.62624 R13 2.05143 -0.00788 0.00000 -0.00636 -0.00636 2.04507 R14 2.02913 0.00065 0.00000 0.00719 0.00719 2.03632 R15 2.02889 0.00029 0.00000 0.00268 0.00268 2.03156 R16 3.86567 0.01467 0.00000 -0.08680 -0.08711 3.77856 A1 2.11082 -0.00340 0.00000 -0.03722 -0.03887 2.07195 A2 2.02939 0.00318 0.00000 0.02323 0.02292 2.05231 A3 2.00412 -0.00027 0.00000 -0.01863 -0.01856 1.98556 A4 2.05667 0.00589 0.00000 -0.04562 -0.04802 2.00865 A5 2.05698 -0.00428 0.00000 0.00226 0.00328 2.06026 A6 2.02863 -0.00138 0.00000 0.01976 0.02015 2.04878 A7 1.75217 0.00450 0.00000 0.10400 0.10470 1.85687 A8 2.10835 -0.00217 0.00000 -0.01493 -0.01611 2.09224 A9 2.04197 0.00132 0.00000 0.01187 0.01210 2.05407 A10 1.71846 0.00380 0.00000 0.00249 0.00086 1.71932 A11 1.70871 -0.00680 0.00000 -0.06286 -0.06317 1.64554 A12 2.00852 -0.00013 0.00000 -0.02267 -0.02328 1.98524 A13 1.80659 0.00030 0.00000 -0.01541 -0.01665 1.78994 A14 1.65171 -0.00345 0.00000 0.08959 0.08983 1.74154 A15 1.71683 0.00545 0.00000 0.04508 0.04563 1.76246 A16 2.05751 0.00022 0.00000 -0.02255 -0.02261 2.03490 A17 2.09444 -0.00110 0.00000 -0.02217 -0.02379 2.07065 A18 2.00722 -0.00037 0.00000 -0.01521 -0.02017 1.98705 A19 2.03196 0.00971 0.00000 0.04980 0.05178 2.08374 A20 2.06472 -0.00574 0.00000 -0.02825 -0.02969 2.03503 A21 2.03624 -0.00300 0.00000 -0.01190 -0.01270 2.02354 A22 2.07135 -0.00160 0.00000 -0.03918 -0.04034 2.03101 A23 2.09934 -0.00057 0.00000 -0.01901 -0.02172 2.07762 A24 2.00667 0.00005 0.00000 -0.00888 -0.01533 1.99135 A25 1.77954 0.00190 0.00000 0.08591 0.08660 1.86614 A26 1.72249 0.00558 0.00000 0.02798 0.02807 1.75056 A27 1.70313 -0.00696 0.00000 -0.05991 -0.06045 1.64268 A28 1.78166 0.00279 0.00000 -0.00242 -0.00343 1.77823 A29 1.65601 -0.00310 0.00000 0.09527 0.09519 1.75120 A30 1.70203 0.00457 0.00000 0.05002 0.05137 1.75340 D1 3.09903 -0.00158 0.00000 -0.06386 -0.06378 3.03524 D2 0.52265 -0.00156 0.00000 -0.02730 -0.02816 0.49448 D3 -0.61253 -0.00246 0.00000 -0.12977 -0.12951 -0.74204 D4 3.09428 -0.00244 0.00000 -0.09321 -0.09389 3.00038 D5 -1.24719 0.00814 0.00000 0.12221 0.12042 -1.12677 D6 -3.10539 0.00126 0.00000 0.05437 0.05359 -3.05179 D7 0.57658 0.00320 0.00000 0.11229 0.11215 0.68873 D8 1.33828 0.00713 0.00000 0.08107 0.07983 1.41811 D9 -0.51992 0.00025 0.00000 0.01323 0.01300 -0.50692 D10 -3.12113 0.00220 0.00000 0.07116 0.07155 -3.04958 D11 0.03752 0.00052 0.00000 0.03418 0.03092 0.06845 D12 2.13434 -0.00030 0.00000 0.03592 0.03284 2.16718 D13 -2.12181 -0.00050 0.00000 0.04592 0.04495 -2.07686 D14 2.19498 0.00078 0.00000 0.05040 0.04958 2.24456 D15 -1.99139 -0.00004 0.00000 0.05214 0.05150 -1.93989 D16 0.03565 -0.00024 0.00000 0.06214 0.06361 0.09926 D17 -2.04694 -0.00009 0.00000 0.01254 0.01202 -2.03492 D18 0.04987 -0.00091 0.00000 0.01428 0.01394 0.06381 D19 2.07691 -0.00110 0.00000 0.02428 0.02605 2.10296 D20 1.18274 -0.00698 0.00000 -0.03739 -0.03799 1.14475 D21 -1.37939 -0.00777 0.00000 -0.05068 -0.05042 -1.42981 D22 -0.61109 -0.00314 0.00000 -0.12648 -0.12611 -0.73720 D23 3.10996 -0.00393 0.00000 -0.13976 -0.13853 2.97143 D24 3.07036 -0.00053 0.00000 -0.00203 -0.00364 3.06672 D25 0.50822 -0.00132 0.00000 -0.01532 -0.01606 0.49216 D26 0.57328 0.00423 0.00000 0.11920 0.11853 0.69181 D27 -3.07008 -0.00046 0.00000 -0.03140 -0.02916 -3.09925 D28 -3.13818 0.00399 0.00000 0.12629 0.12495 -3.01322 D29 -0.49835 -0.00070 0.00000 -0.02431 -0.02273 -0.52109 D30 1.21612 -0.00840 0.00000 -0.14301 -0.14120 1.07491 D31 -1.36027 -0.00838 0.00000 -0.10645 -0.10558 -1.46585 D32 0.04668 -0.00263 0.00000 -0.01392 -0.01022 0.03647 D33 -2.06029 -0.00065 0.00000 -0.00089 0.00266 -2.05763 D34 2.19796 -0.00084 0.00000 -0.01776 -0.01635 2.18160 D35 -2.12340 -0.00162 0.00000 -0.01238 -0.01221 -2.13560 D36 2.05281 0.00036 0.00000 0.00065 0.00067 2.05349 D37 0.02787 0.00017 0.00000 -0.01622 -0.01834 0.00954 D38 2.12350 -0.00095 0.00000 0.01487 0.01574 2.13924 D39 0.01652 0.00103 0.00000 0.02790 0.02862 0.04515 D40 -2.00842 0.00084 0.00000 0.01103 0.00961 -1.99880 D41 -1.21553 0.00677 0.00000 0.02068 0.02243 -1.19310 D42 1.35620 0.00653 0.00000 0.02777 0.02886 1.38505 Item Value Threshold Converged? Maximum Force 0.014670 0.000450 NO RMS Force 0.004299 0.000300 NO Maximum Displacement 0.321527 0.001800 NO RMS Displacement 0.058894 0.001200 NO Predicted change in Energy=-4.828494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121930 -0.610826 0.275731 2 6 0 0.030547 0.366088 1.265137 3 6 0 1.165873 0.224670 2.067412 4 6 0 0.935119 -1.483311 3.073850 5 6 0 -0.247507 -1.984995 2.549488 6 6 0 -0.293217 -2.368029 1.214351 7 1 0 -1.023814 -0.616835 -0.309645 8 1 0 -0.866672 0.763683 1.733644 9 1 0 -1.166596 -1.587167 2.959580 10 1 0 0.576478 -2.876841 0.832378 11 1 0 -1.222705 -2.718938 0.803667 12 1 0 0.754292 -0.902662 -0.275263 13 1 0 1.315875 0.882827 2.903418 14 1 0 2.078660 -0.085402 1.591258 15 1 0 1.842330 -1.988658 2.787252 16 1 0 0.938443 -1.125567 4.087947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398762 0.000000 3 C 2.359367 1.397358 0.000000 4 C 3.115775 2.740432 1.995837 0.000000 5 C 2.659715 2.693411 2.666957 1.387532 0.000000 6 C 1.999527 2.753688 3.094954 2.397764 1.389747 7 H 1.075219 2.134889 3.339649 4.004527 3.263304 8 H 2.137621 1.087466 2.129125 3.176725 2.933291 9 H 3.040989 2.849473 3.085309 2.107380 1.082204 10 H 2.435663 3.316912 3.389995 2.663596 2.103047 11 H 2.436095 3.361693 3.995896 3.367003 2.130158 12 H 1.075420 2.122820 2.632186 3.403881 3.186576 13 H 3.347091 2.145472 1.074512 2.402630 3.285396 14 H 2.617113 2.122491 1.075197 2.336646 3.152413 15 H 3.473396 3.338296 2.423755 1.077287 2.103323 16 H 3.990281 3.319272 2.440784 1.075353 2.124134 6 7 8 9 10 6 C 0.000000 7 H 2.433724 0.000000 8 H 3.225854 2.470942 0.000000 9 H 2.101990 3.413175 2.668215 0.000000 10 H 1.077572 2.995459 4.018504 3.037524 0.000000 11 H 1.075057 2.387018 3.622191 2.435572 1.806327 12 H 2.337418 1.801261 3.072448 3.823947 2.270654 13 H 4.001273 4.248164 2.479128 3.502383 4.355573 14 H 3.313343 3.677119 3.068583 3.828745 3.259537 15 H 2.679273 4.437054 4.003019 3.040482 2.492546 16 H 3.364261 4.842321 3.517165 2.432586 3.714392 11 12 13 14 15 11 H 0.000000 12 H 2.893349 0.000000 13 H 4.881193 3.688815 0.000000 14 H 4.295908 2.430178 1.800297 0.000000 15 H 3.723219 3.426691 2.921656 2.260229 0.000000 16 H 4.242155 4.372779 2.362035 2.935216 1.803814 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 1.073614 1.109347 -0.182960 2 6 0 1.381801 -0.111012 0.427185 3 6 0 0.893497 -1.242638 -0.231292 4 6 0 -1.097301 -1.125424 -0.151603 5 6 0 -1.302898 0.102944 0.460025 6 6 0 -0.919763 1.265300 -0.198408 7 1 0 1.333835 2.020866 0.324498 8 1 0 1.423636 -0.143409 1.513363 9 1 0 -1.230939 0.124768 1.539613 10 1 0 -1.103020 1.296677 -1.259819 11 1 0 -1.045423 2.211179 0.296840 12 1 0 1.163977 1.168052 -1.252967 13 1 0 1.013501 -2.213729 0.212732 14 1 0 0.930529 -1.250310 -1.305824 15 1 0 -1.326400 -1.185179 -1.202550 16 1 0 -1.333400 -2.020019 0.396430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904122 4.0809196 2.5524144 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 232.7668475909 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) = -231.593541089 A.U. after 16 cycles Convg = 0.9761D-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 -0.006758805 0.013515310 -0.007483075 2 6 0.007924256 -0.017019868 0.004679097 3 6 -0.001281746 0.015044611 0.000514265 4 6 -0.005774318 -0.012635955 0.009037210 5 6 -0.002155271 0.001982622 -0.002997610 6 6 -0.004252317 -0.010087550 0.011075141 7 1 0.000226365 0.000231291 -0.001029763 8 1 0.007698819 0.003103660 -0.008000338 9 1 0.002392362 -0.007332458 0.002732748 10 1 -0.000310741 0.003460596 -0.004013413 11 1 -0.000016695 0.000390245 -0.000034760 12 1 0.000293495 0.000581247 -0.000119004 13 1 0.000004826 0.002483575 -0.001221152 14 1 0.000160243 0.001192226 -0.001183020 15 1 0.001828458 0.004947457 -0.001745529 16 1 0.000021070 0.000142990 -0.000210797 ------------------------------------------------------------------- Cartesian Forces: Max 0.017019868 RMS 0.005938815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012814867 RMS 0.003562231 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 --- -0.20342 0.00650 0.00905 0.01509 0.01648 Eigenvalues --- 0.02022 0.02075 0.02381 0.02488 0.02586 Eigenvalues --- 0.02638 0.02909 0.04111 0.05334 0.05453 Eigenvalues --- 0.05631 0.05871 0.06415 0.06706 0.06775 Eigenvalues --- 0.07155 0.07853 0.08934 0.10316 0.11890 Eigenvalues --- 0.14694 0.15652 0.27892 0.32207 0.32600 Eigenvalues --- 0.35022 0.35139 0.35225 0.35437 0.35722 Eigenvalues --- 0.35775 0.35914 0.35928 0.38810 0.40166 Eigenvalues --- 0.44528 0.811991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 R4 1 0.57054 -0.56628 -0.23597 0.23303 0.23052 R12 D2 D24 D1 D9 1 -0.22964 -0.09836 0.09741 -0.09705 -0.09699 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05435 -0.23597 -0.00023 -0.20342 2 R2 0.00411 0.00280 0.00189 0.00650 3 R3 0.00302 0.00444 0.00055 0.00905 4 R4 -0.05432 0.23052 -0.00099 0.01509 5 R5 0.00001 -0.00103 0.00140 0.01648 6 R6 0.58128 -0.56628 -0.00007 0.02022 7 R7 -0.00407 -0.00244 0.00008 0.02075 8 R8 -0.00298 -0.00406 0.00043 0.02381 9 R9 -0.05243 0.23303 -0.00001 0.02488 10 R10 -0.00298 -0.00445 0.00002 0.02586 11 R11 -0.00407 -0.00282 0.00012 0.02638 12 R12 0.05238 -0.22964 0.00185 0.02909 13 R13 0.00001 0.00077 -0.00128 0.04111 14 R14 0.00302 0.00404 0.00135 0.05334 15 R15 0.00411 0.00232 -0.00052 0.05453 16 R16 -0.57999 0.57054 0.00584 0.05631 17 A1 -0.04125 0.03599 -0.00051 0.05871 18 A2 -0.01409 0.03465 -0.00277 0.06415 19 A3 -0.03051 -0.00238 -0.00080 0.06706 20 A4 -0.00310 0.00470 0.00601 0.06775 21 A5 -0.00443 -0.00450 -0.00328 0.07155 22 A6 0.00754 0.00045 0.00274 0.07853 23 A7 -0.10959 0.09126 0.00084 0.08934 24 A8 0.05542 -0.03377 0.00017 0.10316 25 A9 0.02793 -0.03328 0.00187 0.11890 26 A10 -0.05020 0.00008 -0.00745 0.14694 27 A11 -0.01154 0.01517 0.00124 0.15652 28 A12 0.01633 0.00531 -0.00074 0.27892 29 A13 -0.10853 0.08643 -0.00214 0.32207 30 A14 0.00363 0.01811 0.00244 0.32600 31 A15 -0.03304 0.00423 -0.00003 0.35022 32 A16 0.01967 -0.03582 -0.00026 0.35139 33 A17 0.03693 -0.03518 -0.00023 0.35225 34 A18 0.03318 0.00107 0.00002 0.35437 35 A19 0.00333 -0.00613 0.00028 0.35722 36 A20 0.00639 0.00092 0.00095 0.35775 37 A21 -0.00930 0.00496 -0.00078 0.35914 38 A22 -0.03442 0.03590 0.00001 0.35928 39 A23 -0.05274 0.03398 -0.00287 0.38810 40 A24 -0.02285 -0.00237 -0.00286 0.40166 41 A25 0.10979 -0.09108 0.00834 0.44528 42 A26 0.03201 -0.00263 0.02908 0.81199 43 A27 -0.00603 -0.01717 0.000001000.00000 44 A28 0.10678 -0.08629 0.000001000.00000 45 A29 0.01532 -0.01826 0.000001000.00000 46 A30 0.05206 -0.00239 0.000001000.00000 47 D1 0.15664 -0.09705 0.000001000.00000 48 D2 0.15398 -0.09836 0.000001000.00000 49 D3 0.00622 0.01312 0.000001000.00000 50 D4 0.00357 0.01182 0.000001000.00000 51 D5 0.05812 -0.04833 0.000001000.00000 52 D6 0.17165 -0.09650 0.000001000.00000 53 D7 -0.01104 0.01163 0.000001000.00000 54 D8 0.05650 -0.04883 0.000001000.00000 55 D9 0.17002 -0.09699 0.000001000.00000 56 D10 -0.01266 0.01114 0.000001000.00000 57 D11 -0.00124 -0.00305 0.000001000.00000 58 D12 -0.01452 -0.00663 0.000001000.00000 59 D13 0.01211 0.00125 0.000001000.00000 60 D14 -0.00505 -0.00537 0.000001000.00000 61 D15 -0.01833 -0.00895 0.000001000.00000 62 D16 0.00830 -0.00107 0.000001000.00000 63 D17 0.00173 0.00310 0.000001000.00000 64 D18 -0.01155 -0.00048 0.000001000.00000 65 D19 0.01509 0.00740 0.000001000.00000 66 D20 -0.06076 0.05032 0.000001000.00000 67 D21 -0.05855 0.04911 0.000001000.00000 68 D22 -0.00800 -0.00865 0.000001000.00000 69 D23 -0.00578 -0.00986 0.000001000.00000 70 D24 -0.15691 0.09741 0.000001000.00000 71 D25 -0.15469 0.09620 0.000001000.00000 72 D26 0.00695 -0.00956 0.000001000.00000 73 D27 -0.17294 0.09496 0.000001000.00000 74 D28 0.00964 -0.00959 0.000001000.00000 75 D29 -0.17025 0.09493 0.000001000.00000 76 D30 0.06018 -0.04833 0.000001000.00000 77 D31 0.05753 -0.04963 0.000001000.00000 78 D32 0.00312 -0.00186 0.000001000.00000 79 D33 -0.00068 -0.00542 0.000001000.00000 80 D34 0.00334 0.00330 0.000001000.00000 81 D35 -0.01319 -0.00214 0.000001000.00000 82 D36 -0.01699 -0.00570 0.000001000.00000 83 D37 -0.01296 0.00302 0.000001000.00000 84 D38 0.01437 0.00477 0.000001000.00000 85 D39 0.01058 0.00121 0.000001000.00000 86 D40 0.01460 0.00993 0.000001000.00000 87 D41 -0.06092 0.04914 0.000001000.00000 88 D42 -0.05823 0.04910 0.000001000.00000 RFO step: Lambda0=2.492653072D-07 Lambda=-3.81856859D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03313417 RMS(Int)= 0.00086020 Iteration 2 RMS(Cart)= 0.00077711 RMS(Int)= 0.00042390 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00042390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64328 -0.00241 0.00000 -0.00046 -0.00035 2.64293 R2 2.03187 0.00037 0.00000 0.00074 0.00074 2.03261 R3 2.03225 0.00014 0.00000 0.00240 0.00240 2.03465 R4 2.64062 -0.00344 0.00000 -0.00691 -0.00693 2.63369 R5 2.05501 -0.00866 0.00000 -0.00534 -0.00534 2.04967 R6 3.77158 0.01281 0.00000 -0.00638 -0.00643 3.76516 R7 2.03053 0.00057 0.00000 0.00142 0.00142 2.03195 R8 2.03183 0.00032 0.00000 0.00416 0.00416 2.03599 R9 2.62206 0.00250 0.00000 0.01312 0.01312 2.63517 R10 2.03578 -0.00032 0.00000 -0.00352 -0.00352 2.03226 R11 2.03212 -0.00015 0.00000 0.00048 0.00048 2.03260 R12 2.62624 0.00008 0.00000 -0.00228 -0.00237 2.62387 R13 2.04507 -0.00369 0.00000 0.00282 0.00282 2.04789 R14 2.03632 -0.00046 0.00000 -0.00316 -0.00316 2.03316 R15 2.03156 -0.00010 0.00000 -0.00017 -0.00017 2.03139 R16 3.77856 0.01133 0.00000 -0.01811 -0.01805 3.76051 A1 2.07195 0.00142 0.00000 0.00603 0.00588 2.07783 A2 2.05231 -0.00092 0.00000 -0.01626 -0.01619 2.03611 A3 1.98556 -0.00039 0.00000 -0.00932 -0.00969 1.97587 A4 2.00865 0.01176 0.00000 0.03233 0.03221 2.04086 A5 2.06026 -0.00531 0.00000 -0.00245 -0.00290 2.05736 A6 2.04878 -0.00397 0.00000 -0.00577 -0.00624 2.04254 A7 1.85687 -0.00281 0.00000 -0.02879 -0.02866 1.82821 A8 2.09224 0.00047 0.00000 0.00313 0.00315 2.09539 A9 2.05407 -0.00144 0.00000 -0.02990 -0.02970 2.02437 A10 1.71932 0.00481 0.00000 0.03206 0.03199 1.75131 A11 1.64554 -0.00016 0.00000 0.05740 0.05715 1.70269 A12 1.98524 -0.00002 0.00000 -0.00586 -0.00769 1.97755 A13 1.78994 0.00225 0.00000 0.03452 0.03455 1.82449 A14 1.74154 -0.00791 0.00000 -0.06835 -0.06876 1.67278 A15 1.76246 0.00279 0.00000 -0.01126 -0.01109 1.75137 A16 2.03490 0.00348 0.00000 0.04514 0.04569 2.08059 A17 2.07065 -0.00204 0.00000 -0.01708 -0.01707 2.05358 A18 1.98705 0.00023 0.00000 -0.00120 -0.00250 1.98455 A19 2.08374 0.00421 0.00000 -0.01298 -0.01336 2.07038 A20 2.03503 -0.00247 0.00000 0.00775 0.00800 2.04303 A21 2.02354 -0.00124 0.00000 0.00592 0.00602 2.02956 A22 2.03101 0.00307 0.00000 0.03929 0.03928 2.07029 A23 2.07762 -0.00182 0.00000 0.00223 0.00223 2.07984 A24 1.99135 0.00013 0.00000 -0.00603 -0.00782 1.98352 A25 1.86614 -0.00290 0.00000 -0.01029 -0.01023 1.85590 A26 1.75056 0.00318 0.00000 0.00690 0.00691 1.75748 A27 1.64268 -0.00048 0.00000 0.03634 0.03635 1.67903 A28 1.77823 0.00287 0.00000 0.02111 0.02102 1.79924 A29 1.75120 -0.00791 0.00000 -0.05725 -0.05721 1.69398 A30 1.75340 0.00251 0.00000 -0.02330 -0.02345 1.72995 D1 3.03524 0.00076 0.00000 0.00217 0.00213 3.03737 D2 0.49448 -0.00203 0.00000 -0.03510 -0.03521 0.45927 D3 -0.74204 0.00081 0.00000 -0.03305 -0.03298 -0.77502 D4 3.00038 -0.00199 0.00000 -0.07032 -0.07032 2.93006 D5 -1.12677 0.00280 0.00000 -0.01116 -0.01114 -1.13791 D6 -3.05179 -0.00152 0.00000 -0.03268 -0.03252 -3.08431 D7 0.68873 0.00026 0.00000 0.02762 0.02756 0.71629 D8 1.41811 0.00505 0.00000 0.02693 0.02693 1.44504 D9 -0.50692 0.00072 0.00000 0.00540 0.00555 -0.50137 D10 -3.04958 0.00251 0.00000 0.06570 0.06562 -2.98395 D11 0.06845 -0.00281 0.00000 0.01282 0.01302 0.08147 D12 2.16718 -0.00116 0.00000 0.04828 0.04758 2.21476 D13 -2.07686 -0.00251 0.00000 0.02290 0.02318 -2.05367 D14 2.24456 -0.00115 0.00000 0.01999 0.01973 2.26429 D15 -1.93989 0.00050 0.00000 0.05545 0.05428 -1.88561 D16 0.09926 -0.00085 0.00000 0.03007 0.02989 0.12914 D17 -2.03492 -0.00047 0.00000 0.03031 0.03121 -2.00372 D18 0.06381 0.00118 0.00000 0.06577 0.06576 0.12958 D19 2.10296 -0.00017 0.00000 0.04039 0.04137 2.14433 D20 1.14475 -0.00561 0.00000 -0.04399 -0.04402 1.10074 D21 -1.42981 -0.00605 0.00000 -0.04736 -0.04731 -1.47712 D22 -0.73720 0.00105 0.00000 -0.00137 -0.00154 -0.73874 D23 2.97143 0.00061 0.00000 -0.00475 -0.00484 2.96659 D24 3.06672 -0.00161 0.00000 -0.04230 -0.04254 3.02418 D25 0.49216 -0.00204 0.00000 -0.04567 -0.04583 0.44632 D26 0.69181 -0.00050 0.00000 -0.01336 -0.01356 0.67825 D27 -3.09925 0.00175 0.00000 0.04018 0.04029 -3.05895 D28 -3.01322 -0.00047 0.00000 -0.00938 -0.00960 -3.02283 D29 -0.52109 0.00179 0.00000 0.04416 0.04425 -0.47684 D30 1.07491 -0.00197 0.00000 -0.00254 -0.00251 1.07241 D31 -1.46585 -0.00476 0.00000 -0.03981 -0.03985 -1.50570 D32 0.03647 0.00226 0.00000 0.03414 0.03390 0.07036 D33 -2.05763 0.00075 0.00000 0.00485 0.00531 -2.05232 D34 2.18160 0.00224 0.00000 0.03544 0.03483 2.21644 D35 -2.13560 0.00033 0.00000 0.02834 0.02828 -2.10732 D36 2.05349 -0.00118 0.00000 -0.00095 -0.00031 2.05318 D37 0.00954 0.00031 0.00000 0.02964 0.02922 0.03875 D38 2.13924 0.00031 0.00000 0.02828 0.02804 2.16728 D39 0.04515 -0.00119 0.00000 -0.00101 -0.00055 0.04460 D40 -1.99880 0.00030 0.00000 0.02959 0.02897 -1.96983 D41 -1.19310 0.00596 0.00000 0.02671 0.02657 -1.16654 D42 1.38505 0.00599 0.00000 0.03069 0.03052 1.41557 Item Value Threshold Converged? Maximum Force 0.012815 0.000450 NO RMS Force 0.003562 0.000300 NO Maximum Displacement 0.123393 0.001800 NO RMS Displacement 0.033128 0.001200 NO Predicted change in Energy=-2.055685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127133 -0.628757 0.280182 2 6 0 0.056884 0.337810 1.274116 3 6 0 1.190679 0.212040 2.074776 4 6 0 0.913374 -1.483304 3.084088 5 6 0 -0.266067 -2.012819 2.561510 6 6 0 -0.296490 -2.374002 1.221161 7 1 0 -1.037290 -0.621838 -0.292970 8 1 0 -0.826710 0.766276 1.734679 9 1 0 -1.197278 -1.652464 2.982683 10 1 0 0.573698 -2.839964 0.793128 11 1 0 -1.221915 -2.710802 0.790227 12 1 0 0.738884 -0.894054 -0.301964 13 1 0 1.354343 0.896264 2.887944 14 1 0 2.097766 -0.071849 1.567440 15 1 0 1.854030 -1.927870 2.811932 16 1 0 0.888398 -1.106627 4.091272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398578 0.000000 3 C 2.379945 1.393688 0.000000 4 C 3.110433 2.706664 1.992436 0.000000 5 C 2.671964 2.699470 2.703520 1.394473 0.000000 6 C 1.989976 2.735252 3.102893 2.393242 1.388494 7 H 1.075609 2.138668 3.356400 3.993962 3.267671 8 H 2.133328 1.084638 2.119600 3.147921 2.953192 9 H 3.081671 2.907458 3.162754 2.119847 1.083695 10 H 2.375651 3.255256 3.367197 2.684101 2.125218 11 H 2.406991 3.341184 4.001710 3.365710 2.130321 12 H 1.076690 2.113443 2.660162 3.441368 3.234354 13 H 3.364652 2.144694 1.075263 2.428018 3.345901 14 H 2.630087 2.102155 1.077399 2.386464 3.216092 15 H 3.467342 3.275350 2.358526 1.075426 2.136525 16 H 3.972918 3.273253 2.428274 1.075607 2.119940 6 7 8 9 10 6 C 0.000000 7 H 2.431349 0.000000 8 H 3.225862 2.466286 0.000000 9 H 2.105943 3.437687 2.746842 0.000000 10 H 1.075900 2.948725 3.981536 3.056250 0.000000 11 H 1.074965 2.360334 3.624672 2.434655 1.800255 12 H 2.362659 1.796935 3.058708 3.887520 2.238991 13 H 4.024681 4.259432 2.470609 3.607736 4.353970 14 H 3.339503 3.686759 3.046798 3.919001 3.253429 15 H 2.711885 4.439129 3.950349 3.068466 2.558658 16 H 3.353765 4.812991 3.464519 2.424243 3.739151 11 12 13 14 15 11 H 0.000000 12 H 2.887592 0.000000 13 H 4.903921 3.709386 0.000000 14 H 4.311428 2.453009 1.798235 0.000000 15 H 3.763205 3.465354 2.869006 2.247883 0.000000 16 H 4.233639 4.400917 2.382577 2.983800 1.800999 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 -0.784816 -1.333140 -0.157384 2 6 0 -1.346045 -0.197569 0.435506 3 6 0 -1.163533 1.015478 -0.225988 4 6 0 0.800408 1.343020 -0.152162 5 6 0 1.324842 0.194204 0.439233 6 6 0 1.179221 -1.019077 -0.220053 7 1 0 -0.820488 -2.269636 0.370479 8 1 0 -1.400557 -0.165208 1.518290 9 1 0 1.327600 0.154606 1.522201 10 1 0 1.282244 -1.039353 -1.290816 11 1 0 1.511376 -1.920539 0.262222 12 1 0 -0.919520 -1.439782 -1.220279 13 1 0 -1.527954 1.927622 0.211484 14 1 0 -1.262363 0.987891 -1.298489 15 1 0 0.926205 1.493111 -1.209606 16 1 0 0.822997 2.253795 0.419598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5706933 4.0904632 2.5456415 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 232.6274656532 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) = -231.595495458 A.U. after 13 cycles Convg = 0.7395D-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 -0.001893040 0.018217568 -0.006918969 2 6 0.000809486 -0.010005597 0.002145750 3 6 0.000172474 0.015104726 -0.007110005 4 6 -0.008095680 -0.006549380 0.010551619 5 6 0.007501399 0.001845223 -0.003257038 6 6 -0.007177147 -0.007574930 0.004137130 7 1 -0.000080691 0.001327742 0.000223988 8 1 0.005002391 0.001613975 -0.005981678 9 1 0.004474683 -0.006896392 0.001814249 10 1 0.000675277 0.000863579 0.000866348 11 1 -0.000229580 -0.001534922 0.001157574 12 1 -0.000093866 -0.002608009 0.001208075 13 1 -0.001603595 0.000706698 -0.000318393 14 1 0.000309906 -0.002746139 0.002673057 15 1 -0.000940961 -0.000729213 -0.001743782 16 1 0.001168945 -0.001034927 0.000552076 ------------------------------------------------------------------- Cartesian Forces: Max 0.018217568 RMS 0.005320427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013483793 RMS 0.003036683 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 --- -0.20336 0.00391 0.00998 0.01500 0.01735 Eigenvalues --- 0.02034 0.02259 0.02367 0.02487 0.02597 Eigenvalues --- 0.02634 0.03334 0.04048 0.05319 0.05418 Eigenvalues --- 0.05861 0.05910 0.06505 0.06677 0.06936 Eigenvalues --- 0.07287 0.07885 0.09001 0.10422 0.11955 Eigenvalues --- 0.14818 0.15989 0.27904 0.32217 0.32569 Eigenvalues --- 0.35022 0.35140 0.35226 0.35435 0.35724 Eigenvalues --- 0.35777 0.35912 0.35928 0.38888 0.40142 Eigenvalues --- 0.44359 0.799731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 R12 1 0.57117 -0.56685 -0.23581 0.23366 -0.22977 R4 D2 D1 D29 D6 1 0.22961 -0.09899 -0.09700 0.09646 -0.09628 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05369 -0.23581 0.00048 -0.20336 2 R2 0.00407 0.00281 0.00299 0.00391 3 R3 0.00299 0.00448 -0.00002 0.00998 4 R4 -0.05278 0.22961 -0.00057 0.01500 5 R5 -0.00001 -0.00113 -0.00077 0.01735 6 R6 0.58085 -0.56685 -0.00001 0.02034 7 R7 -0.00411 -0.00242 0.00074 0.02259 8 R8 -0.00302 -0.00399 0.00056 0.02367 9 R9 -0.05371 0.23366 -0.00011 0.02487 10 R10 -0.00302 -0.00451 -0.00077 0.02597 11 R11 -0.00411 -0.00280 -0.00050 0.02634 12 R12 0.05268 -0.22977 -0.00132 0.03334 13 R13 -0.00001 0.00067 -0.00125 0.04048 14 R14 0.00299 0.00396 -0.00167 0.05319 15 R15 0.00407 0.00233 0.00019 0.05418 16 R16 -0.58166 0.57117 -0.00016 0.05861 17 A1 -0.04114 0.03591 0.00018 0.05910 18 A2 -0.01758 0.03705 -0.00206 0.06505 19 A3 -0.03200 -0.00145 -0.00022 0.06677 20 A4 -0.00376 0.00592 0.00070 0.06936 21 A5 -0.00468 -0.00455 0.00066 0.07287 22 A6 0.00822 -0.00024 -0.00008 0.07885 23 A7 -0.10760 0.08956 -0.00105 0.09001 24 A8 0.05761 -0.03539 0.00000 0.10422 25 A9 0.03207 -0.03682 -0.00015 0.11955 26 A10 -0.05146 0.00161 0.00023 0.14818 27 A11 -0.01402 0.01765 -0.00360 0.15989 28 A12 0.02099 0.00292 0.00053 0.27904 29 A13 -0.10956 0.08788 0.00049 0.32217 30 A14 0.00759 0.01327 0.00108 0.32569 31 A15 -0.03409 0.00530 0.00008 0.35022 32 A16 0.01602 -0.03201 0.00014 0.35140 33 A17 0.03691 -0.03514 0.00021 0.35226 34 A18 0.03043 0.00293 -0.00010 0.35435 35 A19 0.00376 -0.00689 -0.00042 0.35724 36 A20 0.00477 0.00223 -0.00015 0.35777 37 A21 -0.00852 0.00456 -0.00062 0.35912 38 A22 -0.02934 0.03306 0.00003 0.35928 39 A23 -0.05148 0.03316 0.00184 0.38888 40 A24 -0.01784 -0.00498 -0.00014 0.40142 41 A25 0.10997 -0.09056 0.00400 0.44359 42 A26 0.03168 -0.00240 0.02743 0.79973 43 A27 -0.00537 -0.01730 0.000001000.00000 44 A28 0.10783 -0.08595 0.000001000.00000 45 A29 0.01060 -0.01617 0.000001000.00000 46 A30 0.05256 -0.00390 0.000001000.00000 47 D1 0.15620 -0.09700 0.000001000.00000 48 D2 0.15390 -0.09899 0.000001000.00000 49 D3 0.00679 0.01095 0.000001000.00000 50 D4 0.00449 0.00896 0.000001000.00000 51 D5 0.05763 -0.04732 0.000001000.00000 52 D6 0.17130 -0.09628 0.000001000.00000 53 D7 -0.00856 0.01067 0.000001000.00000 54 D8 0.05573 -0.04678 0.000001000.00000 55 D9 0.16941 -0.09574 0.000001000.00000 56 D10 -0.01045 0.01121 0.000001000.00000 57 D11 -0.00255 -0.00152 0.000001000.00000 58 D12 -0.01373 -0.00591 0.000001000.00000 59 D13 0.01287 0.00152 0.000001000.00000 60 D14 -0.00554 -0.00361 0.000001000.00000 61 D15 -0.01672 -0.00799 0.000001000.00000 62 D16 0.00989 -0.00057 0.000001000.00000 63 D17 0.00060 0.00450 0.000001000.00000 64 D18 -0.01058 0.00011 0.000001000.00000 65 D19 0.01603 0.00754 0.000001000.00000 66 D20 -0.06111 0.04852 0.000001000.00000 67 D21 -0.05838 0.04718 0.000001000.00000 68 D22 -0.00580 -0.01138 0.000001000.00000 69 D23 -0.00308 -0.01272 0.000001000.00000 70 D24 -0.15712 0.09597 0.000001000.00000 71 D25 -0.15439 0.09463 0.000001000.00000 72 D26 0.01120 -0.01264 0.000001000.00000 73 D27 -0.17207 0.09583 0.000001000.00000 74 D28 0.01266 -0.01201 0.000001000.00000 75 D29 -0.17061 0.09646 0.000001000.00000 76 D30 0.05900 -0.04813 0.000001000.00000 77 D31 0.05670 -0.05012 0.000001000.00000 78 D32 0.00363 -0.00129 0.000001000.00000 79 D33 0.00011 -0.00611 0.000001000.00000 80 D34 0.00485 0.00370 0.000001000.00000 81 D35 -0.01307 -0.00140 0.000001000.00000 82 D36 -0.01659 -0.00621 0.000001000.00000 83 D37 -0.01185 0.00360 0.000001000.00000 84 D38 0.01497 0.00509 0.000001000.00000 85 D39 0.01145 0.00028 0.000001000.00000 86 D40 0.01619 0.01009 0.000001000.00000 87 D41 -0.05815 0.04814 0.000001000.00000 88 D42 -0.05669 0.04876 0.000001000.00000 RFO step: Lambda0=1.145837444D-06 Lambda=-2.74559355D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05247231 RMS(Int)= 0.00139963 Iteration 2 RMS(Cart)= 0.00161127 RMS(Int)= 0.00041222 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00041222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64293 -0.00418 0.00000 -0.01457 -0.01445 2.62848 R2 2.03261 -0.00004 0.00000 0.00008 0.00008 2.03268 R3 2.03465 -0.00009 0.00000 -0.00269 -0.00269 2.03196 R4 2.63369 -0.00118 0.00000 -0.01122 -0.01103 2.62266 R5 2.04967 -0.00598 0.00000 -0.00239 -0.00239 2.04728 R6 3.76516 0.01243 0.00000 0.03147 0.03136 3.79652 R7 2.03195 -0.00004 0.00000 -0.00242 -0.00242 2.02954 R8 2.03599 -0.00027 0.00000 -0.00151 -0.00151 2.03448 R9 2.63517 -0.00374 0.00000 -0.00382 -0.00406 2.63112 R10 2.03226 -0.00008 0.00000 -0.00201 -0.00201 2.03025 R11 2.03260 0.00013 0.00000 0.00062 0.00062 2.03322 R12 2.62387 -0.00018 0.00000 0.01221 0.01217 2.63604 R13 2.04789 -0.00543 0.00000 -0.00649 -0.00649 2.04140 R14 2.03316 -0.00017 0.00000 0.00007 0.00007 2.03323 R15 2.03139 0.00021 0.00000 -0.00079 -0.00079 2.03060 R16 3.76051 0.01348 0.00000 0.04078 0.04087 3.80138 A1 2.07783 -0.00096 0.00000 -0.01427 -0.01426 2.06357 A2 2.03611 0.00156 0.00000 0.03497 0.03465 2.07077 A3 1.97587 0.00030 0.00000 0.00054 0.00045 1.97631 A4 2.04086 0.00583 0.00000 0.03292 0.03186 2.07273 A5 2.05736 -0.00303 0.00000 0.01134 0.01004 2.06740 A6 2.04254 -0.00166 0.00000 -0.00148 -0.00275 2.03979 A7 1.82821 0.00123 0.00000 -0.01807 -0.01789 1.81032 A8 2.09539 -0.00064 0.00000 0.02408 0.02309 2.11848 A9 2.02437 0.00099 0.00000 0.02409 0.02323 2.04760 A10 1.75131 0.00175 0.00000 -0.02808 -0.02750 1.72381 A11 1.70269 -0.00456 0.00000 -0.03088 -0.03085 1.67184 A12 1.97755 0.00049 0.00000 -0.00083 -0.00227 1.97528 A13 1.82449 -0.00040 0.00000 0.00942 0.00854 1.83304 A14 1.67278 -0.00285 0.00000 0.00611 0.00620 1.67899 A15 1.75137 0.00373 0.00000 -0.02084 -0.02036 1.73101 A16 2.08059 -0.00031 0.00000 0.00309 0.00306 2.08365 A17 2.05358 -0.00020 0.00000 0.00143 0.00167 2.05525 A18 1.98455 0.00025 0.00000 -0.00191 -0.00197 1.98258 A19 2.07038 0.00569 0.00000 0.00035 -0.00049 2.06989 A20 2.04303 -0.00314 0.00000 0.01522 0.01552 2.05854 A21 2.02956 -0.00182 0.00000 -0.00328 -0.00317 2.02639 A22 2.07029 -0.00094 0.00000 -0.01744 -0.01740 2.05289 A23 2.07984 -0.00057 0.00000 0.01669 0.01687 2.09671 A24 1.98352 0.00063 0.00000 0.00076 0.00076 1.98428 A25 1.85590 -0.00120 0.00000 -0.02616 -0.02658 1.82933 A26 1.75748 0.00376 0.00000 0.01557 0.01544 1.77292 A27 1.67903 -0.00402 0.00000 -0.02131 -0.02054 1.65848 A28 1.79924 0.00161 0.00000 0.01275 0.01201 1.81125 A29 1.69398 -0.00314 0.00000 0.01148 0.01184 1.70582 A30 1.72995 0.00302 0.00000 -0.02524 -0.02494 1.70502 D1 3.03737 -0.00016 0.00000 -0.02836 -0.02809 3.00929 D2 0.45927 -0.00170 0.00000 -0.10459 -0.10474 0.35453 D3 -0.77502 0.00133 0.00000 0.00451 0.00513 -0.76988 D4 2.93006 -0.00021 0.00000 -0.07172 -0.07151 2.85855 D5 -1.13791 0.00262 0.00000 -0.05247 -0.05193 -1.18984 D6 -3.08431 -0.00016 0.00000 -0.01619 -0.01552 -3.09983 D7 0.71629 -0.00167 0.00000 -0.08968 -0.08985 0.62644 D8 1.44504 0.00367 0.00000 0.02716 0.02747 1.47251 D9 -0.50137 0.00089 0.00000 0.06344 0.06388 -0.43749 D10 -2.98395 -0.00062 0.00000 -0.01005 -0.01045 -2.99440 D11 0.08147 -0.00034 0.00000 0.06161 0.06171 0.14318 D12 2.21476 -0.00184 0.00000 0.06988 0.06986 2.28463 D13 -2.05367 -0.00155 0.00000 0.06526 0.06528 -1.98839 D14 2.26429 0.00024 0.00000 0.06838 0.06844 2.33273 D15 -1.88561 -0.00126 0.00000 0.07664 0.07659 -1.80902 D16 0.12914 -0.00097 0.00000 0.07203 0.07201 0.20115 D17 -2.00372 -0.00005 0.00000 0.05276 0.05296 -1.95076 D18 0.12958 -0.00155 0.00000 0.06102 0.06110 0.19068 D19 2.14433 -0.00126 0.00000 0.05641 0.05652 2.20085 D20 1.10074 -0.00470 0.00000 -0.05719 -0.05755 1.04319 D21 -1.47712 -0.00540 0.00000 -0.07862 -0.07886 -1.55598 D22 -0.73874 -0.00084 0.00000 -0.07209 -0.07210 -0.81084 D23 2.96659 -0.00153 0.00000 -0.09353 -0.09341 2.87318 D24 3.02418 -0.00049 0.00000 -0.07584 -0.07609 2.94809 D25 0.44632 -0.00118 0.00000 -0.09727 -0.09740 0.34892 D26 0.67825 0.00090 0.00000 0.00125 0.00123 0.67947 D27 -3.05895 -0.00048 0.00000 0.00145 0.00170 -3.05725 D28 -3.02283 0.00114 0.00000 0.02836 0.02806 -2.99477 D29 -0.47684 -0.00024 0.00000 0.02856 0.02853 -0.44830 D30 1.07241 -0.00354 0.00000 -0.02136 -0.02121 1.05120 D31 -1.50570 -0.00508 0.00000 -0.09759 -0.09786 -1.60356 D32 0.07036 -0.00082 0.00000 0.07075 0.07061 0.14098 D33 -2.05232 0.00082 0.00000 0.08166 0.08143 -1.97090 D34 2.21644 0.00026 0.00000 0.08355 0.08331 2.29975 D35 -2.10732 -0.00105 0.00000 0.09060 0.09072 -2.01660 D36 2.05318 0.00059 0.00000 0.10151 0.10153 2.15471 D37 0.03875 0.00003 0.00000 0.10339 0.10341 0.14217 D38 2.16728 -0.00110 0.00000 0.09232 0.09257 2.25985 D39 0.04460 0.00054 0.00000 0.10324 0.10338 0.14797 D40 -1.96983 -0.00002 0.00000 0.10512 0.10526 -1.86457 D41 -1.16654 0.00404 0.00000 -0.01376 -0.01351 -1.18005 D42 1.41557 0.00429 0.00000 0.01335 0.01332 1.42890 Item Value Threshold Converged? Maximum Force 0.013484 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.164030 0.001800 NO RMS Displacement 0.052552 0.001200 NO Predicted change in Energy=-1.671167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159633 -0.603468 0.266321 2 6 0 0.066739 0.326684 1.275412 3 6 0 1.210907 0.204869 2.051409 4 6 0 0.893116 -1.473464 3.108958 5 6 0 -0.261776 -2.029478 2.565224 6 6 0 -0.264096 -2.374920 1.213741 7 1 0 -1.104362 -0.577257 -0.247314 8 1 0 -0.788174 0.807334 1.735626 9 1 0 -1.212525 -1.728527 2.980522 10 1 0 0.632973 -2.809125 0.808307 11 1 0 -1.164859 -2.733077 0.750062 12 1 0 0.660973 -0.884738 -0.369045 13 1 0 1.408425 0.876580 2.865799 14 1 0 2.104904 -0.142553 1.562393 15 1 0 1.845030 -1.925041 2.898733 16 1 0 0.827529 -1.045782 4.094057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390932 0.000000 3 C 2.391303 1.387851 0.000000 4 C 3.153689 2.699133 2.009030 0.000000 5 C 2.707192 2.706110 2.724905 1.392327 0.000000 6 C 2.011606 2.722484 3.087496 2.396583 1.394935 7 H 1.075649 2.123036 3.355044 4.007202 3.275556 8 H 2.131733 1.083373 2.111636 3.148779 3.002137 9 H 3.121094 2.961048 3.236401 2.124918 1.080263 10 H 2.405597 3.220575 3.311113 2.672950 2.120185 11 H 2.404104 3.339904 3.996159 3.374355 2.146025 12 H 1.075266 2.127180 2.710769 3.535109 3.282047 13 H 3.377371 2.152170 1.073984 2.418135 3.365277 14 H 2.649599 2.111080 1.076601 2.373103 3.188625 15 H 3.562979 3.296627 2.378357 1.074363 2.135595 16 H 3.977649 3.226022 2.425596 1.075934 2.119333 6 7 8 9 10 6 C 0.000000 7 H 2.464209 0.000000 8 H 3.267073 2.439082 0.000000 9 H 2.106860 3.428710 2.856647 0.000000 10 H 1.075938 3.018925 3.994791 3.048291 0.000000 11 H 1.074546 2.376127 3.694284 2.446701 1.800382 12 H 2.362543 1.796043 3.064764 3.929578 2.256149 13 H 4.012341 4.256667 2.471261 3.697178 4.291739 14 H 3.273711 3.709905 3.049950 3.941033 3.137807 15 H 2.736786 4.518080 3.968936 3.064955 2.573046 16 H 3.354769 4.774853 3.406865 2.422379 3.734084 11 12 13 14 15 11 H 0.000000 12 H 2.828855 0.000000 13 H 4.912001 3.758343 0.000000 14 H 4.249947 2.523139 1.795156 0.000000 15 H 3.785385 3.628029 2.835629 2.242900 0.000000 16 H 4.242508 4.469112 2.354046 2.976043 1.799223 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 -1.267282 0.937882 0.123411 2 6 0 -1.306695 -0.338528 -0.427874 3 6 0 -0.689192 -1.378920 0.252130 4 6 0 1.266791 -0.939408 0.121148 5 6 0 1.313561 0.337692 -0.431483 6 6 0 0.690323 1.383247 0.249862 7 1 0 -1.637755 1.758198 -0.465531 8 1 0 -1.382096 -0.433711 -1.504421 9 1 0 1.343150 0.422707 -1.507989 10 1 0 0.767105 1.395233 1.322991 11 1 0 0.643807 2.362252 -0.190630 12 1 0 -1.457760 1.051053 1.175603 13 1 0 -0.661069 -2.373110 -0.153132 14 1 0 -0.732760 -1.360890 1.327698 15 1 0 1.485291 -1.070486 1.164860 16 1 0 1.587060 -1.763030 -0.492617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5562906 4.0549346 2.5248090 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 232.1439890584 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) = -231.596842410 A.U. after 15 cycles Convg = 0.2914D-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 -0.003703524 0.010271640 -0.003954696 2 6 0.004685602 0.002057474 0.001741920 3 6 0.002496904 0.007469710 -0.004833497 4 6 -0.008931291 -0.006120450 0.012295543 5 6 0.004312077 -0.000496824 -0.010783217 6 6 -0.005632096 -0.007844014 0.008581700 7 1 0.000194279 0.000548737 -0.000333556 8 1 0.003497998 -0.000962893 -0.004938462 9 1 0.003359660 -0.002833769 0.002061929 10 1 0.000802760 0.002209068 -0.001218690 11 1 -0.000689502 -0.002651985 0.002812229 12 1 0.001532367 -0.001369482 0.002060226 13 1 -0.002898390 0.002850255 -0.001194563 14 1 -0.000229956 -0.000668019 -0.000010215 15 1 0.000348738 0.001125245 -0.003827650 16 1 0.000854373 -0.003584692 0.001541000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012295543 RMS 0.004478676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012815006 RMS 0.002824901 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 --- -0.20335 0.00008 0.01075 0.01602 0.01867 Eigenvalues --- 0.02037 0.02286 0.02493 0.02546 0.02598 Eigenvalues --- 0.02775 0.03621 0.04049 0.05315 0.05457 Eigenvalues --- 0.05870 0.05960 0.06498 0.06716 0.06935 Eigenvalues --- 0.07290 0.07886 0.09080 0.10681 0.12319 Eigenvalues --- 0.14738 0.15950 0.27949 0.32215 0.32577 Eigenvalues --- 0.35023 0.35140 0.35226 0.35435 0.35725 Eigenvalues --- 0.35776 0.35912 0.35928 0.38972 0.40060 Eigenvalues --- 0.44337 0.799261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 R4 1 0.57058 -0.56731 -0.23566 0.23283 0.23067 R12 D2 D6 D9 D24 1 -0.22995 -0.09799 -0.09785 -0.09751 0.09651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05375 -0.23566 -0.00046 -0.20335 2 R2 0.00410 0.00281 0.00373 0.00008 3 R3 0.00302 0.00450 -0.00023 0.01075 4 R4 -0.05306 0.23067 0.00039 0.01602 5 R5 0.00001 -0.00103 0.00055 0.01867 6 R6 0.58180 -0.56731 0.00009 0.02037 7 R7 -0.00407 -0.00242 -0.00002 0.02286 8 R8 -0.00299 -0.00396 -0.00015 0.02493 9 R9 -0.05331 0.23283 0.00058 0.02546 10 R10 -0.00299 -0.00452 -0.00100 0.02598 11 R11 -0.00408 -0.00279 0.00195 0.02775 12 R12 0.05264 -0.22995 0.00293 0.03621 13 R13 0.00001 0.00067 0.00010 0.04049 14 R14 0.00302 0.00394 -0.00156 0.05315 15 R15 0.00410 0.00233 -0.00084 0.05457 16 R16 -0.58101 0.57058 0.00025 0.05870 17 A1 -0.03837 0.03444 0.00190 0.05960 18 A2 -0.01622 0.03511 0.00140 0.06498 19 A3 -0.03059 -0.00258 -0.00073 0.06716 20 A4 -0.00878 0.01039 0.00061 0.06935 21 A5 -0.00234 -0.00669 -0.00105 0.07290 22 A6 0.01088 -0.00266 0.00054 0.07886 23 A7 -0.10844 0.09141 -0.00091 0.09080 24 A8 0.05379 -0.03378 -0.00080 0.10681 25 A9 0.02595 -0.03252 0.00623 0.12319 26 A10 -0.05009 0.00051 -0.00086 0.14738 27 A11 -0.01065 0.01507 -0.00364 0.15950 28 A12 0.01620 0.00577 -0.00112 0.27949 29 A13 -0.10957 0.08673 -0.00039 0.32215 30 A14 0.00830 0.01333 0.00242 0.32577 31 A15 -0.03428 0.00593 0.00027 0.35023 32 A16 0.01786 -0.03355 -0.00010 0.35140 33 A17 0.03448 -0.03310 -0.00006 0.35226 34 A18 0.03032 0.00317 0.00061 0.35435 35 A19 0.00878 -0.01155 0.00045 0.35725 36 A20 0.00240 0.00422 -0.00021 0.35776 37 A21 -0.01065 0.00662 0.00034 0.35912 38 A22 -0.02929 0.03345 -0.00013 0.35928 39 A23 -0.05192 0.03322 -0.00296 0.38972 40 A24 -0.01766 -0.00522 0.00187 0.40060 41 A25 0.10880 -0.08917 0.00143 0.44337 42 A26 0.03352 -0.00404 0.02421 0.79926 43 A27 -0.00695 -0.01502 0.000001000.00000 44 A28 0.10825 -0.08743 0.000001000.00000 45 A29 0.01058 -0.01610 0.000001000.00000 46 A30 0.05215 -0.00307 0.000001000.00000 47 D1 0.15677 -0.09643 0.000001000.00000 48 D2 0.15425 -0.09799 0.000001000.00000 49 D3 0.00608 0.01255 0.000001000.00000 50 D4 0.00356 0.01100 0.000001000.00000 51 D5 0.05520 -0.04623 0.000001000.00000 52 D6 0.17248 -0.09785 0.000001000.00000 53 D7 -0.01195 0.01355 0.000001000.00000 54 D8 0.05415 -0.04589 0.000001000.00000 55 D9 0.17143 -0.09751 0.000001000.00000 56 D10 -0.01300 0.01389 0.000001000.00000 57 D11 -0.00487 -0.00068 0.000001000.00000 58 D12 -0.01541 -0.00554 0.000001000.00000 59 D13 0.01107 0.00195 0.000001000.00000 60 D14 -0.00606 -0.00415 0.000001000.00000 61 D15 -0.01660 -0.00901 0.000001000.00000 62 D16 0.00988 -0.00152 0.000001000.00000 63 D17 -0.00082 0.00513 0.000001000.00000 64 D18 -0.01135 0.00027 0.000001000.00000 65 D19 0.01512 0.00776 0.000001000.00000 66 D20 -0.05987 0.04832 0.000001000.00000 67 D21 -0.05759 0.04760 0.000001000.00000 68 D22 -0.00519 -0.01085 0.000001000.00000 69 D23 -0.00290 -0.01156 0.000001000.00000 70 D24 -0.15694 0.09651 0.000001000.00000 71 D25 -0.15466 0.09579 0.000001000.00000 72 D26 0.01093 -0.01246 0.000001000.00000 73 D27 -0.17265 0.09639 0.000001000.00000 74 D28 0.01252 -0.01235 0.000001000.00000 75 D29 -0.17106 0.09649 0.000001000.00000 76 D30 0.05966 -0.04747 0.000001000.00000 77 D31 0.05715 -0.04902 0.000001000.00000 78 D32 0.00694 -0.00465 0.000001000.00000 79 D33 0.00141 -0.00791 0.000001000.00000 80 D34 0.00620 0.00157 0.000001000.00000 81 D35 -0.01131 -0.00366 0.000001000.00000 82 D36 -0.01685 -0.00693 0.000001000.00000 83 D37 -0.01206 0.00255 0.000001000.00000 84 D38 0.01587 0.00381 0.000001000.00000 85 D39 0.01033 0.00054 0.000001000.00000 86 D40 0.01512 0.01002 0.000001000.00000 87 D41 -0.05671 0.04722 0.000001000.00000 88 D42 -0.05512 0.04733 0.000001000.00000 RFO step: Lambda0=1.019391902D-06 Lambda=-4.68079815D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09876896 RMS(Int)= 0.00472119 Iteration 2 RMS(Cart)= 0.00543152 RMS(Int)= 0.00145071 Iteration 3 RMS(Cart)= 0.00000895 RMS(Int)= 0.00145069 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62848 -0.00068 0.00000 0.02095 0.02056 2.64904 R2 2.03268 0.00000 0.00000 0.00036 0.00036 2.03304 R3 2.03196 0.00031 0.00000 -0.00194 -0.00194 2.03002 R4 2.62266 -0.00271 0.00000 -0.00110 -0.00048 2.62218 R5 2.04728 -0.00529 0.00000 -0.02715 -0.02715 2.02012 R6 3.79652 0.01282 0.00000 0.09578 0.09537 3.89189 R7 2.02954 0.00034 0.00000 0.00121 0.00121 2.03074 R8 2.03448 0.00003 0.00000 0.00065 0.00065 2.03513 R9 2.63112 -0.00175 0.00000 0.00314 0.00266 2.63377 R10 2.03025 0.00058 0.00000 0.00110 0.00110 2.03135 R11 2.03322 -0.00007 0.00000 0.00019 0.00019 2.03341 R12 2.63604 -0.00588 0.00000 -0.04051 -0.03978 2.59626 R13 2.04140 -0.00295 0.00000 0.02054 0.02054 2.06194 R14 2.03323 0.00024 0.00000 0.00133 0.00133 2.03456 R15 2.03060 0.00025 0.00000 -0.00032 -0.00032 2.03027 R16 3.80138 0.01093 0.00000 0.06416 0.06425 3.86564 A1 2.06357 -0.00062 0.00000 -0.01584 -0.01435 2.04922 A2 2.07077 -0.00001 0.00000 0.01621 0.01647 2.08724 A3 1.97631 0.00084 0.00000 0.01588 0.01449 1.99080 A4 2.07273 0.00311 0.00000 -0.04663 -0.04916 2.02357 A5 2.06740 -0.00359 0.00000 0.01407 0.01503 2.08242 A6 2.03979 0.00039 0.00000 0.02955 0.03079 2.07057 A7 1.81032 0.00046 0.00000 -0.00656 -0.00940 1.80093 A8 2.11848 -0.00240 0.00000 -0.00779 -0.00747 2.11101 A9 2.04760 0.00030 0.00000 -0.03422 -0.03384 2.01376 A10 1.72381 0.00382 0.00000 0.00876 0.01034 1.73415 A11 1.67184 -0.00273 0.00000 0.02921 0.02956 1.70140 A12 1.97528 0.00123 0.00000 0.02671 0.02594 2.00122 A13 1.83304 0.00062 0.00000 -0.00102 -0.00560 1.82743 A14 1.67899 -0.00432 0.00000 -0.10166 -0.09825 1.58074 A15 1.73101 0.00443 0.00000 0.12644 0.12851 1.85952 A16 2.08365 -0.00031 0.00000 0.02785 0.02635 2.11000 A17 2.05525 -0.00053 0.00000 -0.04532 -0.04626 2.00899 A18 1.98258 0.00044 0.00000 0.00531 0.00847 1.99105 A19 2.06989 0.00462 0.00000 0.03609 0.03334 2.10323 A20 2.05854 -0.00399 0.00000 -0.00475 -0.00834 2.05021 A21 2.02639 0.00015 0.00000 0.02927 0.02759 2.05398 A22 2.05289 0.00024 0.00000 0.00896 0.00676 2.05965 A23 2.09671 -0.00146 0.00000 0.00631 0.00603 2.10275 A24 1.98428 0.00058 0.00000 0.00679 0.00823 1.99251 A25 1.82933 0.00107 0.00000 0.05052 0.04781 1.87714 A26 1.77292 0.00182 0.00000 -0.03110 -0.02996 1.74296 A27 1.65848 -0.00331 0.00000 -0.04865 -0.04803 1.61046 A28 1.81125 0.00104 0.00000 -0.03832 -0.03929 1.77196 A29 1.70582 -0.00441 0.00000 -0.07182 -0.07326 1.63256 A30 1.70502 0.00437 0.00000 0.07097 0.07291 1.77792 D1 3.00929 -0.00032 0.00000 -0.08385 -0.08443 2.92485 D2 0.35453 -0.00023 0.00000 -0.08551 -0.08558 0.26895 D3 -0.76988 0.00033 0.00000 -0.05160 -0.05147 -0.82136 D4 2.85855 0.00042 0.00000 -0.05326 -0.05263 2.80592 D5 -1.18984 0.00434 0.00000 -0.03650 -0.03523 -1.22506 D6 -3.09983 0.00031 0.00000 -0.03908 -0.03793 -3.13776 D7 0.62644 0.00148 0.00000 -0.01872 -0.01852 0.60792 D8 1.47251 0.00313 0.00000 -0.03869 -0.03822 1.43429 D9 -0.43749 -0.00090 0.00000 -0.04127 -0.04092 -0.47840 D10 -2.99440 0.00027 0.00000 -0.02092 -0.02151 -3.01592 D11 0.14318 0.00078 0.00000 0.17146 0.17130 0.31448 D12 2.28463 -0.00104 0.00000 0.16167 0.16336 2.44798 D13 -1.98839 -0.00072 0.00000 0.16858 0.16690 -1.82149 D14 2.33273 -0.00011 0.00000 0.16417 0.16393 2.49665 D15 -1.80902 -0.00193 0.00000 0.15438 0.15598 -1.65304 D16 0.20115 -0.00160 0.00000 0.16129 0.15953 0.36068 D17 -1.95076 0.00127 0.00000 0.19952 0.19974 -1.75102 D18 0.19068 -0.00056 0.00000 0.18974 0.19179 0.38248 D19 2.20085 -0.00023 0.00000 0.19665 0.19534 2.39619 D20 1.04319 -0.00336 0.00000 -0.07285 -0.07226 0.97092 D21 -1.55598 -0.00489 0.00000 -0.19903 -0.19705 -1.75304 D22 -0.81084 0.00168 0.00000 0.04056 0.04116 -0.76968 D23 2.87318 0.00015 0.00000 -0.08562 -0.08363 2.78954 D24 2.94809 0.00221 0.00000 0.05993 0.05822 3.00631 D25 0.34892 0.00069 0.00000 -0.06625 -0.06657 0.28235 D26 0.67947 -0.00044 0.00000 -0.14694 -0.14671 0.53277 D27 -3.05725 -0.00137 0.00000 -0.10495 -0.10445 3.12148 D28 -2.99477 -0.00023 0.00000 -0.03347 -0.03257 -3.02733 D29 -0.44830 -0.00116 0.00000 0.00852 0.00969 -0.43862 D30 1.05120 -0.00301 0.00000 -0.07198 -0.07232 0.97888 D31 -1.60356 -0.00291 0.00000 -0.07363 -0.07347 -1.67703 D32 0.14098 -0.00052 0.00000 0.10121 0.10344 0.24442 D33 -1.97090 0.00052 0.00000 0.12971 0.12920 -1.84169 D34 2.29975 -0.00007 0.00000 0.12285 0.12418 2.42393 D35 -2.01660 -0.00110 0.00000 0.11171 0.11371 -1.90290 D36 2.15471 -0.00006 0.00000 0.14021 0.13948 2.29418 D37 0.14217 -0.00066 0.00000 0.13334 0.13445 0.27661 D38 2.25985 -0.00144 0.00000 0.11419 0.11498 2.37482 D39 0.14797 -0.00040 0.00000 0.14269 0.14074 0.28872 D40 -1.86457 -0.00100 0.00000 0.13583 0.13572 -1.72885 D41 -1.18005 0.00411 0.00000 -0.04064 -0.03878 -1.21883 D42 1.42890 0.00431 0.00000 0.07283 0.07536 1.50426 Item Value Threshold Converged? Maximum Force 0.012815 0.000450 NO RMS Force 0.002825 0.000300 NO Maximum Displacement 0.332422 0.001800 NO RMS Displacement 0.098691 0.001200 NO Predicted change in Energy=-3.829883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190131 -0.566983 0.295051 2 6 0 0.094668 0.390251 1.278750 3 6 0 1.263141 0.190393 1.999964 4 6 0 0.826943 -1.459091 3.153423 5 6 0 -0.276616 -2.042473 2.533494 6 6 0 -0.224710 -2.397582 1.207313 7 1 0 -1.176142 -0.556811 -0.135196 8 1 0 -0.710104 0.918672 1.743382 9 1 0 -1.258508 -1.849903 2.968670 10 1 0 0.727091 -2.692875 0.799844 11 1 0 -1.069243 -2.864078 0.734632 12 1 0 0.581899 -0.873442 -0.386157 13 1 0 1.557449 0.873280 2.775763 14 1 0 2.080392 -0.238614 1.445110 15 1 0 1.817424 -1.845401 2.994630 16 1 0 0.651619 -1.097304 4.151531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401810 0.000000 3 C 2.364814 1.387596 0.000000 4 C 3.162370 2.733256 2.059498 0.000000 5 C 2.682382 2.762314 2.764271 1.393733 0.000000 6 C 2.045608 2.806977 3.088626 2.402933 1.373882 7 H 1.075841 2.123942 3.326759 3.954931 3.184061 8 H 2.138973 1.069004 2.118943 3.162987 3.095249 9 H 3.152071 3.115318 3.385249 2.129783 1.091134 10 H 2.369711 3.183548 3.168734 2.659235 2.106180 11 H 2.498543 3.498773 4.046093 3.379358 2.130539 12 H 1.074240 2.146213 2.699890 3.596061 3.260068 13 H 3.358916 2.148043 1.074623 2.473098 3.453129 14 H 2.566269 2.089557 1.076944 2.445206 3.161325 15 H 3.598938 3.303070 2.332605 1.074944 2.153251 16 H 3.982741 3.282665 2.580962 1.076033 2.091174 6 7 8 9 10 6 C 0.000000 7 H 2.469006 0.000000 8 H 3.394189 2.433783 0.000000 9 H 2.114490 3.363459 3.076864 0.000000 10 H 1.076641 3.009878 3.999884 3.058924 0.000000 11 H 1.074374 2.468098 3.931381 2.460752 1.805652 12 H 2.347929 1.803869 3.068530 3.949106 2.176699 13 H 4.041616 4.241622 2.491920 3.922060 4.160674 14 H 3.167206 3.633680 3.035646 4.008210 2.875968 15 H 2.769426 4.518596 3.948939 3.076045 2.593092 16 H 3.335730 4.691362 3.423103 2.369420 3.712863 11 12 13 14 15 11 H 0.000000 12 H 2.818700 0.000000 13 H 5.003355 3.741720 0.000000 14 H 4.161495 2.449903 1.811191 0.000000 15 H 3.805015 3.728397 2.739839 2.247650 0.000000 16 H 4.214031 4.543742 2.568359 3.178594 1.804764 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 0.968497 -1.234145 0.059303 2 6 0 1.395655 0.003043 -0.442666 3 6 0 1.057000 1.115144 0.314938 4 6 0 -0.981626 1.255354 0.058274 5 6 0 -1.366458 0.000121 -0.409471 6 6 0 -1.060034 -1.133775 0.303226 7 1 0 1.033374 -2.084069 -0.597093 8 1 0 1.529023 0.122411 -1.496580 9 1 0 -1.539299 -0.106212 -1.481568 10 1 0 -0.994274 -1.054992 1.374965 11 1 0 -1.372901 -2.099582 -0.048359 12 1 0 1.124520 -1.468413 1.096013 13 1 0 1.340798 2.103602 0.003127 14 1 0 1.054037 0.963814 1.381193 15 1 0 -1.104440 1.520345 1.092779 16 1 0 -1.149046 2.068650 -0.626100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5979381 3.9122474 2.4933627 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 231.1511081796 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) = -231.595838013 A.U. after 14 cycles Convg = 0.8006D-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 -0.013446223 0.014743766 -0.002278705 2 6 0.011407770 -0.021214122 -0.007894251 3 6 -0.002958362 0.014204395 -0.000173218 4 6 -0.008119053 -0.005691296 0.004946238 5 6 0.001538794 0.000649953 0.010995290 6 6 0.000498462 -0.004144241 -0.004203077 7 1 0.001463262 0.001836782 -0.004116274 8 1 -0.003516107 0.002669470 0.000257391 9 1 0.009668818 -0.003172117 -0.003699081 10 1 -0.001120322 -0.002142585 0.001437614 11 1 -0.001095173 0.002281885 -0.000432684 12 1 0.001353676 0.000415578 0.001996371 13 1 -0.000412428 0.000141322 0.000264010 14 1 0.001338763 -0.002501242 0.005102401 15 1 -0.001777146 -0.002267466 -0.001997098 16 1 0.005175269 0.004189920 -0.000204926 ------------------------------------------------------------------- Cartesian Forces: Max 0.021214122 RMS 0.006138538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010755225 RMS 0.003084900 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 --- -0.20292 0.00100 0.01066 0.01661 0.01863 Eigenvalues --- 0.02044 0.02285 0.02471 0.02569 0.02605 Eigenvalues --- 0.03135 0.04011 0.04139 0.05323 0.05461 Eigenvalues --- 0.05866 0.06062 0.06521 0.06760 0.06938 Eigenvalues --- 0.07360 0.07998 0.09137 0.10962 0.12705 Eigenvalues --- 0.14684 0.15823 0.27908 0.32428 0.32596 Eigenvalues --- 0.35022 0.35139 0.35226 0.35443 0.35729 Eigenvalues --- 0.35774 0.35913 0.35928 0.39066 0.39777 Eigenvalues --- 0.44244 0.804121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.57195 -0.56687 0.23473 -0.23425 -0.23167 R4 D2 D1 D9 D6 1 0.22852 -0.09920 -0.09847 -0.09727 -0.09700 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05403 -0.23425 0.00117 -0.20292 2 R2 0.00408 0.00281 0.00134 0.00100 3 R3 0.00299 0.00445 -0.00003 0.01066 4 R4 -0.04977 0.22852 -0.00147 0.01661 5 R5 -0.00002 -0.00128 0.00018 0.01863 6 R6 0.58103 -0.56687 0.00043 0.02044 7 R7 -0.00411 -0.00241 0.00041 0.02285 8 R8 -0.00302 -0.00394 -0.00004 0.02471 9 R9 -0.05649 0.23473 0.00060 0.02569 10 R10 -0.00302 -0.00449 -0.00064 0.02605 11 R11 -0.00411 -0.00282 -0.00460 0.03135 12 R12 0.05320 -0.23167 0.00470 0.04011 13 R13 0.00000 0.00096 -0.00656 0.04139 14 R14 0.00299 0.00398 -0.00208 0.05323 15 R15 0.00408 0.00235 -0.00129 0.05461 16 R16 -0.58257 0.57195 -0.00123 0.05866 17 A1 -0.03429 0.03005 -0.00445 0.06062 18 A2 -0.01776 0.03659 -0.00070 0.06521 19 A3 -0.02927 -0.00331 0.00082 0.06760 20 A4 -0.01385 0.01521 0.00234 0.06938 21 A5 -0.00008 -0.00873 0.00433 0.07360 22 A6 0.01388 -0.00551 -0.00625 0.07998 23 A7 -0.10693 0.08941 -0.00488 0.09137 24 A8 0.05570 -0.03449 0.00022 0.10962 25 A9 0.02703 -0.03389 0.00827 0.12705 26 A10 -0.05228 0.00170 0.00251 0.14684 27 A11 -0.01354 0.01830 0.00826 0.15823 28 A12 0.01929 0.00432 0.00183 0.27908 29 A13 -0.11048 0.08710 0.00942 0.32428 30 A14 0.00902 0.01031 -0.00462 0.32596 31 A15 -0.03585 0.00928 -0.00010 0.35022 32 A16 0.01345 -0.02876 -0.00034 0.35139 33 A17 0.04256 -0.03947 -0.00049 0.35226 34 A18 0.02939 0.00237 -0.00225 0.35443 35 A19 0.01440 -0.01677 -0.00141 0.35729 36 A20 -0.00125 0.00720 0.00033 0.35774 37 A21 -0.01320 0.00953 -0.00105 0.35913 38 A22 -0.01824 0.02473 -0.00003 0.35928 39 A23 -0.05761 0.03823 0.00682 0.39066 40 A24 -0.01533 -0.00600 -0.00294 0.39777 41 A25 0.10894 -0.08538 0.00589 0.44244 42 A26 0.03210 -0.00458 0.01656 0.80412 43 A27 -0.00611 -0.01791 0.000001000.00000 44 A28 0.10799 -0.08928 0.000001000.00000 45 A29 0.00800 -0.01336 0.000001000.00000 46 A30 0.05405 -0.00355 0.000001000.00000 47 D1 0.15845 -0.09847 0.000001000.00000 48 D2 0.15475 -0.09920 0.000001000.00000 49 D3 0.00677 0.01065 0.000001000.00000 50 D4 0.00307 0.00992 0.000001000.00000 51 D5 0.05457 -0.04644 0.000001000.00000 52 D6 0.17139 -0.09700 0.000001000.00000 53 D7 -0.01048 0.01192 0.000001000.00000 54 D8 0.05425 -0.04671 0.000001000.00000 55 D9 0.17107 -0.09727 0.000001000.00000 56 D10 -0.01080 0.01165 0.000001000.00000 57 D11 -0.01219 0.00583 0.000001000.00000 58 D12 -0.01481 -0.00563 0.000001000.00000 59 D13 0.01373 0.00172 0.000001000.00000 60 D14 -0.01155 0.00160 0.000001000.00000 61 D15 -0.01417 -0.00987 0.000001000.00000 62 D16 0.01437 -0.00252 0.000001000.00000 63 D17 -0.00690 0.01106 0.000001000.00000 64 D18 -0.00951 -0.00040 0.000001000.00000 65 D19 0.01903 0.00695 0.000001000.00000 66 D20 -0.06117 0.04731 0.000001000.00000 67 D21 -0.05775 0.04497 0.000001000.00000 68 D22 -0.00512 -0.01147 0.000001000.00000 69 D23 -0.00170 -0.01382 0.000001000.00000 70 D24 -0.15501 0.09493 0.000001000.00000 71 D25 -0.15159 0.09258 0.000001000.00000 72 D26 0.01494 -0.01646 0.000001000.00000 73 D27 -0.16953 0.09405 0.000001000.00000 74 D28 0.01431 -0.01467 0.000001000.00000 75 D29 -0.17016 0.09584 0.000001000.00000 76 D30 0.06266 -0.05088 0.000001000.00000 77 D31 0.05896 -0.05160 0.000001000.00000 78 D32 0.01070 -0.00624 0.000001000.00000 79 D33 0.00731 -0.01165 0.000001000.00000 80 D34 0.01194 -0.00132 0.000001000.00000 81 D35 -0.01139 -0.00260 0.000001000.00000 82 D36 -0.01478 -0.00801 0.000001000.00000 83 D37 -0.01015 0.00232 0.000001000.00000 84 D38 0.01582 0.00512 0.000001000.00000 85 D39 0.01244 -0.00028 0.000001000.00000 86 D40 0.01707 0.01004 0.000001000.00000 87 D41 -0.05131 0.04327 0.000001000.00000 88 D42 -0.05195 0.04507 0.000001000.00000 RFO step: Lambda0=6.799077134D-06 Lambda=-5.71655005D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04347073 RMS(Int)= 0.00184878 Iteration 2 RMS(Cart)= 0.00187381 RMS(Int)= 0.00072737 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00072737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64904 -0.00625 0.00000 -0.02085 -0.02030 2.62874 R2 2.03304 0.00032 0.00000 -0.00070 -0.00070 2.03234 R3 2.03002 -0.00041 0.00000 0.00065 0.00065 2.03067 R4 2.62218 0.00074 0.00000 -0.00596 -0.00573 2.61644 R5 2.02012 0.00408 0.00000 0.02892 0.02892 2.04905 R6 3.89189 0.00383 0.00000 0.02043 0.02014 3.91203 R7 2.03074 0.00017 0.00000 -0.00175 -0.00175 2.02900 R8 2.03513 -0.00062 0.00000 -0.00197 -0.00197 2.03316 R9 2.63377 -0.00343 0.00000 -0.01675 -0.01721 2.61656 R10 2.03135 -0.00053 0.00000 -0.00151 -0.00151 2.02984 R11 2.03341 0.00038 0.00000 -0.00127 -0.00127 2.03214 R12 2.59626 0.00701 0.00000 0.02192 0.02155 2.61782 R13 2.06194 -0.01074 0.00000 -0.03676 -0.03676 2.02518 R14 2.03456 -0.00095 0.00000 -0.00219 -0.00219 2.03236 R15 2.03027 0.00006 0.00000 -0.00168 -0.00168 2.02859 R16 3.86564 0.00822 0.00000 0.05349 0.05382 3.91946 A1 2.04922 0.00128 0.00000 0.00403 0.00505 2.05427 A2 2.08724 -0.00081 0.00000 -0.01909 -0.01964 2.06759 A3 1.99080 -0.00056 0.00000 -0.00190 -0.00308 1.98773 A4 2.02357 0.01076 0.00000 0.06155 0.06068 2.08425 A5 2.08242 -0.00507 0.00000 -0.01709 -0.01850 2.06392 A6 2.07057 -0.00440 0.00000 -0.00899 -0.00998 2.06059 A7 1.80093 0.00080 0.00000 -0.00572 -0.00488 1.79604 A8 2.11101 0.00214 0.00000 0.01491 0.01461 2.12563 A9 2.01376 0.00008 0.00000 0.02312 0.02195 2.03571 A10 1.73415 -0.00056 0.00000 -0.00020 -0.00030 1.73385 A11 1.70140 -0.00328 0.00000 -0.05874 -0.05889 1.64251 A12 2.00122 -0.00063 0.00000 -0.00245 -0.00333 1.99789 A13 1.82743 -0.00258 0.00000 -0.02476 -0.02504 1.80239 A14 1.58074 0.00049 0.00000 0.01640 0.01658 1.59732 A15 1.85952 -0.00136 0.00000 -0.09534 -0.09346 1.76607 A16 2.11000 -0.00008 0.00000 0.00767 0.00702 2.11702 A17 2.00899 0.00262 0.00000 0.05840 0.05533 2.06432 A18 1.99105 -0.00055 0.00000 -0.00660 -0.00825 1.98280 A19 2.10323 0.00594 0.00000 0.01391 0.01355 2.11677 A20 2.05021 -0.00276 0.00000 -0.00625 -0.00602 2.04418 A21 2.05398 -0.00354 0.00000 -0.01551 -0.01564 2.03833 A22 2.05965 -0.00120 0.00000 -0.00713 -0.00744 2.05221 A23 2.10275 0.00063 0.00000 0.01488 0.01426 2.11701 A24 1.99251 0.00025 0.00000 0.00472 0.00545 1.99795 A25 1.87714 -0.00525 0.00000 -0.05698 -0.05628 1.82086 A26 1.74296 0.00606 0.00000 0.07821 0.07765 1.82061 A27 1.61046 -0.00045 0.00000 0.01211 0.01105 1.62151 A28 1.77196 0.00102 0.00000 0.00664 0.00565 1.77761 A29 1.63256 0.00137 0.00000 0.04330 0.04397 1.67652 A30 1.77792 -0.00184 0.00000 -0.07214 -0.07175 1.70617 D1 2.92485 0.00157 0.00000 0.03926 0.03973 2.96458 D2 0.26895 -0.00005 0.00000 -0.03395 -0.03365 0.23530 D3 -0.82136 0.00125 0.00000 0.00925 0.00908 -0.81228 D4 2.80592 -0.00037 0.00000 -0.06395 -0.06429 2.74163 D5 -1.22506 -0.00023 0.00000 -0.03639 -0.03630 -1.26136 D6 -3.13776 -0.00110 0.00000 -0.03892 -0.03914 3.10629 D7 0.60792 -0.00359 0.00000 -0.09956 -0.10001 0.50790 D8 1.43429 0.00114 0.00000 0.03375 0.03440 1.46869 D9 -0.47840 0.00028 0.00000 0.03122 0.03157 -0.44684 D10 -3.01592 -0.00221 0.00000 -0.02942 -0.02931 -3.04523 D11 0.31448 -0.00321 0.00000 0.00798 0.00866 0.32315 D12 2.44798 -0.00360 0.00000 0.01682 0.01659 2.46457 D13 -1.82149 -0.00423 0.00000 0.00086 0.00006 -1.82142 D14 2.49665 -0.00081 0.00000 0.02206 0.02268 2.51933 D15 -1.65304 -0.00120 0.00000 0.03090 0.03061 -1.62243 D16 0.36068 -0.00182 0.00000 0.01494 0.01408 0.37476 D17 -1.75102 -0.00241 0.00000 0.00477 0.00544 -1.74558 D18 0.38248 -0.00280 0.00000 0.01361 0.01337 0.39584 D19 2.39619 -0.00343 0.00000 -0.00235 -0.00316 2.39304 D20 0.97092 -0.00271 0.00000 -0.00904 -0.00926 0.96166 D21 -1.75304 -0.00087 0.00000 0.01536 0.01547 -1.73756 D22 -0.76968 -0.00160 0.00000 -0.01577 -0.01561 -0.78529 D23 2.78954 0.00024 0.00000 0.00863 0.00913 2.79867 D24 3.00631 -0.00469 0.00000 -0.11113 -0.11283 2.89348 D25 0.28235 -0.00285 0.00000 -0.08674 -0.08810 0.19425 D26 0.53277 0.00255 0.00000 0.01170 0.01150 0.54427 D27 3.12148 0.00199 0.00000 0.03760 0.03789 -3.12381 D28 -3.02733 0.00089 0.00000 -0.01058 -0.01096 -3.03829 D29 -0.43862 0.00034 0.00000 0.01532 0.01544 -0.42318 D30 0.97888 -0.00312 0.00000 -0.02193 -0.02106 0.95782 D31 -1.67703 -0.00475 0.00000 -0.09513 -0.09443 -1.77146 D32 0.24442 0.00057 0.00000 0.05109 0.05083 0.29524 D33 -1.84169 0.00126 0.00000 0.04558 0.04480 -1.79689 D34 2.42393 0.00095 0.00000 0.04153 0.04163 2.46555 D35 -1.90290 -0.00167 0.00000 0.03173 0.03258 -1.87032 D36 2.29418 -0.00099 0.00000 0.02623 0.02655 2.32073 D37 0.27661 -0.00130 0.00000 0.02218 0.02338 0.29999 D38 2.37482 -0.00176 0.00000 0.02139 0.02119 2.39601 D39 0.28872 -0.00108 0.00000 0.01589 0.01516 0.30388 D40 -1.72885 -0.00139 0.00000 0.01184 0.01199 -1.71686 D41 -1.21883 0.00072 0.00000 -0.04075 -0.04108 -1.25991 D42 1.50426 -0.00094 0.00000 -0.06303 -0.06353 1.44072 Item Value Threshold Converged? Maximum Force 0.010755 0.000450 NO RMS Force 0.003085 0.000300 NO Maximum Displacement 0.167314 0.001800 NO RMS Displacement 0.043277 0.001200 NO Predicted change in Energy=-3.181483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234471 -0.555598 0.271983 2 6 0 0.088356 0.345877 1.281042 3 6 0 1.257226 0.169770 2.001971 4 6 0 0.828230 -1.474894 3.183745 5 6 0 -0.255354 -2.052226 2.543655 6 6 0 -0.195230 -2.407089 1.205941 7 1 0 -1.218993 -0.494793 -0.156565 8 1 0 -0.714936 0.910091 1.741595 9 1 0 -1.227155 -1.845299 2.945257 10 1 0 0.758802 -2.711749 0.813942 11 1 0 -1.040478 -2.839844 0.705295 12 1 0 0.529674 -0.832898 -0.430810 13 1 0 1.559422 0.859977 2.766901 14 1 0 2.071342 -0.313086 1.490472 15 1 0 1.822310 -1.861434 3.056555 16 1 0 0.666428 -1.008766 4.139227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391069 0.000000 3 C 2.396702 1.384561 0.000000 4 C 3.233079 2.735489 2.070156 0.000000 5 C 2.720446 2.731890 2.742004 1.384623 0.000000 6 C 2.074087 2.768552 3.063249 2.414160 1.385288 7 H 1.075469 2.117215 3.351504 4.038488 3.262726 8 H 2.130458 1.084308 2.122567 3.185799 3.103198 9 H 3.129720 3.049825 3.335032 2.102067 1.071681 10 H 2.435015 3.164926 3.156420 2.674060 2.110781 11 H 2.460728 3.428493 4.002322 3.390851 2.148565 12 H 1.074584 2.124784 2.730036 3.683246 3.309150 13 H 3.383272 2.153164 1.073698 2.481940 3.438630 14 H 2.619218 2.100078 1.075903 2.400479 3.089874 15 H 3.699919 3.321335 2.357383 1.074144 2.148524 16 H 3.996568 3.215345 2.511145 1.075361 2.117626 6 7 8 9 10 6 C 0.000000 7 H 2.561520 0.000000 8 H 3.400103 2.414702 0.000000 9 H 2.098976 3.383080 3.050139 0.000000 10 H 1.075481 3.125452 4.018728 3.039288 0.000000 11 H 1.073484 2.504781 3.904089 2.457926 1.807103 12 H 2.383803 1.802044 3.050640 3.938176 2.265389 13 H 4.023571 4.254603 2.495289 3.887846 4.148767 14 H 3.098896 3.684027 3.053289 3.917163 2.816742 15 H 2.791591 4.630482 3.980966 3.051538 2.623623 16 H 3.361834 4.719407 3.367316 2.389772 3.737139 11 12 13 14 15 11 H 0.000000 12 H 2.789971 0.000000 13 H 4.969746 3.761856 0.000000 14 H 4.084658 2.517592 1.807599 0.000000 15 H 3.831613 3.858822 2.749380 2.216306 0.000000 16 H 4.249501 4.575463 2.484535 3.077931 1.798690 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 -1.358796 0.866049 0.042449 2 6 0 -1.296113 -0.446239 -0.414767 3 6 0 -0.611835 -1.393294 0.328106 4 6 0 1.369076 -0.869298 0.033210 5 6 0 1.288603 0.438333 -0.414903 6 6 0 0.624043 1.409553 0.315930 7 1 0 -1.748621 1.611018 -0.628139 8 1 0 -1.426057 -0.626805 -1.476009 9 1 0 1.367193 0.598383 -1.471647 10 1 0 0.621700 1.312279 1.387000 11 1 0 0.547647 2.419760 -0.039052 12 1 0 -1.605131 1.037704 1.074236 13 1 0 -0.566327 -2.423070 0.027576 14 1 0 -0.575224 -1.237502 1.392040 15 1 0 1.610697 -1.095040 1.055191 16 1 0 1.684257 -1.627353 -0.661351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5588741 3.9207018 2.4814147 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 230.9253082931 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) = -231.597409033 A.U. after 14 cycles Convg = 0.6242D-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 -0.000168856 0.007144992 -0.000315118 2 6 0.002554614 0.003646480 0.001369858 3 6 -0.002207622 0.006921161 -0.005185993 4 6 -0.001087124 0.000840729 0.002991436 5 6 0.002829682 -0.006419434 -0.002044538 6 6 -0.001622089 -0.000503546 0.002726078 7 1 0.000204429 -0.001429208 -0.000943926 8 1 0.004795350 -0.002881383 -0.002483105 9 1 -0.003234591 -0.000020363 0.001643653 10 1 -0.000210098 0.000086877 -0.001496691 11 1 -0.001098623 -0.001356113 0.002549952 12 1 0.000895295 -0.003417902 0.001660109 13 1 -0.002287492 0.000834938 0.000336886 14 1 0.001359684 0.001104030 0.001014288 15 1 -0.000801748 -0.001153162 -0.003399915 16 1 0.000079190 -0.003398097 0.001577025 ------------------------------------------------------------------- Cartesian Forces: Max 0.007144992 RMS 0.002682869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008262171 RMS 0.001975456 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20303 0.00511 0.01133 0.01657 0.01867 Eigenvalues --- 0.02065 0.02296 0.02489 0.02528 0.02621 Eigenvalues --- 0.03546 0.04012 0.04171 0.05361 0.05491 Eigenvalues --- 0.05904 0.06020 0.06549 0.06775 0.06967 Eigenvalues --- 0.07398 0.08060 0.09460 0.11152 0.13198 Eigenvalues --- 0.15028 0.16564 0.27997 0.32489 0.33162 Eigenvalues --- 0.35023 0.35142 0.35227 0.35455 0.35740 Eigenvalues --- 0.35774 0.35918 0.35931 0.39514 0.39680 Eigenvalues --- 0.44283 0.813111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 R12 1 0.56738 -0.56680 0.23372 -0.23372 0.23201 R4 D24 D25 D9 D1 1 -0.23118 -0.10580 -0.10252 0.10017 0.09938 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05458 0.23372 0.00202 -0.20303 2 R2 0.00409 -0.00287 -0.00115 0.00511 3 R3 0.00300 -0.00442 -0.00213 0.01133 4 R4 -0.05238 -0.23118 0.00013 0.01657 5 R5 0.00000 0.00281 -0.00003 0.01867 6 R6 0.58175 0.56738 -0.00062 0.02065 7 R7 -0.00410 0.00230 -0.00034 0.02296 8 R8 -0.00301 0.00384 0.00002 0.02489 9 R9 -0.05453 -0.23372 0.00094 0.02528 10 R10 -0.00301 0.00443 0.00091 0.02621 11 R11 -0.00410 0.00266 -0.00247 0.03546 12 R12 0.05225 0.23201 0.00029 0.04012 13 R13 0.00000 -0.00268 0.00227 0.04171 14 R14 0.00300 -0.00402 0.00055 0.05361 15 R15 0.00409 -0.00247 -0.00010 0.05491 16 R16 -0.58180 -0.56680 0.00090 0.05904 17 A1 -0.03835 -0.03360 -0.00033 0.06020 18 A2 -0.01664 -0.03643 0.00103 0.06549 19 A3 -0.03054 0.00167 0.00066 0.06775 20 A4 -0.01913 -0.01647 0.00052 0.06967 21 A5 0.00291 0.01014 -0.00064 0.07398 22 A6 0.01592 0.00717 0.00042 0.08060 23 A7 -0.10900 -0.09425 -0.00236 0.09460 24 A8 0.05601 0.03642 -0.00007 0.11152 25 A9 0.01945 0.02961 -0.00302 0.13198 26 A10 -0.05123 0.00030 -0.00398 0.15028 27 A11 -0.00984 -0.01857 -0.00609 0.16564 28 A12 0.01463 -0.00691 0.00020 0.27997 29 A13 -0.10812 -0.08588 -0.00017 0.32489 30 A14 0.00935 -0.00993 0.00661 0.33162 31 A15 -0.03394 -0.01410 0.00012 0.35023 32 A16 0.01299 0.02913 -0.00044 0.35142 33 A17 0.03077 0.03442 -0.00024 0.35227 34 A18 0.02666 -0.00635 0.00081 0.35455 35 A19 0.01892 0.02146 0.00092 0.35740 36 A20 -0.00278 -0.00885 0.00025 0.35774 37 A21 -0.01572 -0.01253 0.00054 0.35918 38 A22 -0.02081 -0.02766 0.00059 0.35931 39 A23 -0.05161 -0.03314 0.00595 0.39514 40 A24 -0.01456 0.00751 -0.00098 0.39680 41 A25 0.10778 0.08250 -0.00082 0.44283 42 A26 0.03412 0.01067 0.01286 0.81311 43 A27 -0.00572 0.01732 0.000001000.00000 44 A28 0.10854 0.09011 0.000001000.00000 45 A29 0.00813 0.01732 0.000001000.00000 46 A30 0.05261 -0.00324 0.000001000.00000 47 D1 0.15654 0.09938 0.000001000.00000 48 D2 0.15351 0.09539 0.000001000.00000 49 D3 0.00678 -0.01096 0.000001000.00000 50 D4 0.00375 -0.01495 0.000001000.00000 51 D5 0.05211 0.04301 0.000001000.00000 52 D6 0.17158 0.09548 0.000001000.00000 53 D7 -0.01366 -0.02133 0.000001000.00000 54 D8 0.05210 0.04770 0.000001000.00000 55 D9 0.17157 0.10017 0.000001000.00000 56 D10 -0.01366 -0.01664 0.000001000.00000 57 D11 -0.01203 -0.00470 0.000001000.00000 58 D12 -0.01547 0.00704 0.000001000.00000 59 D13 0.00999 -0.00342 0.000001000.00000 60 D14 -0.01170 0.00040 0.000001000.00000 61 D15 -0.01514 0.01214 0.000001000.00000 62 D16 0.01033 0.00167 0.000001000.00000 63 D17 -0.00695 -0.01067 0.000001000.00000 64 D18 -0.01039 0.00107 0.000001000.00000 65 D19 0.01508 -0.00939 0.000001000.00000 66 D20 -0.05971 -0.04719 0.000001000.00000 67 D21 -0.05656 -0.04391 0.000001000.00000 68 D22 -0.00434 0.01144 0.000001000.00000 69 D23 -0.00119 0.01472 0.000001000.00000 70 D24 -0.15902 -0.10580 0.000001000.00000 71 D25 -0.15587 -0.10252 0.000001000.00000 72 D26 0.01421 0.01587 0.000001000.00000 73 D27 -0.17212 -0.09359 0.000001000.00000 74 D28 0.01415 0.01346 0.000001000.00000 75 D29 -0.17219 -0.09601 0.000001000.00000 76 D30 0.05895 0.04616 0.000001000.00000 77 D31 0.05593 0.04218 0.000001000.00000 78 D32 0.01457 0.01314 0.000001000.00000 79 D33 0.00759 0.01506 0.000001000.00000 80 D34 0.01122 0.00444 0.000001000.00000 81 D35 -0.01001 0.00660 0.000001000.00000 82 D36 -0.01698 0.00851 0.000001000.00000 83 D37 -0.01335 -0.00211 0.000001000.00000 84 D38 0.01765 -0.00238 0.000001000.00000 85 D39 0.01068 -0.00046 0.000001000.00000 86 D40 0.01431 -0.01108 0.000001000.00000 87 D41 -0.05199 -0.04802 0.000001000.00000 88 D42 -0.05206 -0.05043 0.000001000.00000 RFO step: Lambda0=2.009810390D-05 Lambda=-1.84195620D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03168273 RMS(Int)= 0.00061219 Iteration 2 RMS(Cart)= 0.00070852 RMS(Int)= 0.00021988 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00021988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62874 0.00082 0.00000 0.00301 0.00284 2.63158 R2 2.03234 0.00011 0.00000 -0.00004 -0.00004 2.03230 R3 2.03067 0.00043 0.00000 0.00049 0.00049 2.03116 R4 2.61644 -0.00492 0.00000 -0.00634 -0.00642 2.61002 R5 2.04905 -0.00611 0.00000 -0.00640 -0.00640 2.04265 R6 3.91203 0.00826 0.00000 -0.02133 -0.02133 3.89070 R7 2.02900 0.00013 0.00000 0.00087 0.00087 2.02987 R8 2.03316 0.00005 0.00000 0.00003 0.00003 2.03319 R9 2.61656 0.00080 0.00000 0.01809 0.01821 2.63477 R10 2.02984 0.00008 0.00000 0.00082 0.00082 2.03066 R11 2.03214 -0.00008 0.00000 0.00015 0.00015 2.03228 R12 2.61782 -0.00328 0.00000 -0.00271 -0.00254 2.61527 R13 2.02518 0.00355 0.00000 0.01165 0.01165 2.03684 R14 2.03236 0.00033 0.00000 0.00060 0.00060 2.03296 R15 2.02859 0.00022 0.00000 0.00174 0.00174 2.03033 R16 3.91946 0.00452 0.00000 -0.02953 -0.02955 3.88991 A1 2.05427 0.00034 0.00000 0.00669 0.00665 2.06092 A2 2.06759 0.00084 0.00000 0.01652 0.01653 2.08412 A3 1.98773 0.00020 0.00000 -0.00159 -0.00224 1.98549 A4 2.08425 0.00074 0.00000 -0.00513 -0.00527 2.07899 A5 2.06392 -0.00100 0.00000 0.00096 0.00097 2.06489 A6 2.06059 -0.00010 0.00000 -0.00093 -0.00095 2.05964 A7 1.79604 0.00026 0.00000 -0.00719 -0.00768 1.78836 A8 2.12563 -0.00056 0.00000 -0.00913 -0.00913 2.11650 A9 2.03571 0.00013 0.00000 0.00711 0.00726 2.04297 A10 1.73385 0.00183 0.00000 0.00828 0.00847 1.74232 A11 1.64251 -0.00171 0.00000 0.01093 0.01106 1.65357 A12 1.99789 0.00018 0.00000 -0.00356 -0.00367 1.99421 A13 1.80239 0.00193 0.00000 0.03414 0.03421 1.83661 A14 1.59732 -0.00188 0.00000 0.01076 0.01139 1.60871 A15 1.76607 0.00244 0.00000 0.01072 0.01068 1.77675 A16 2.11702 -0.00070 0.00000 -0.02481 -0.02552 2.09150 A17 2.06432 -0.00168 0.00000 -0.00979 -0.01045 2.05388 A18 1.98280 0.00115 0.00000 0.00568 0.00512 1.98792 A19 2.11677 -0.00051 0.00000 -0.03367 -0.03401 2.08276 A20 2.04418 -0.00039 0.00000 0.01025 0.00987 2.05405 A21 2.03833 0.00062 0.00000 0.00721 0.00702 2.04535 A22 2.05221 0.00086 0.00000 0.00142 0.00132 2.05353 A23 2.11701 -0.00196 0.00000 -0.00929 -0.00954 2.10747 A24 1.99795 0.00036 0.00000 -0.00412 -0.00413 1.99383 A25 1.82086 0.00171 0.00000 0.01162 0.01136 1.83222 A26 1.82061 -0.00117 0.00000 -0.02869 -0.02849 1.79212 A27 1.62151 -0.00299 0.00000 -0.01966 -0.01975 1.60176 A28 1.77761 0.00158 0.00000 0.01679 0.01709 1.79470 A29 1.67652 -0.00332 0.00000 -0.00769 -0.00788 1.66865 A30 1.70617 0.00307 0.00000 0.01371 0.01374 1.71991 D1 2.96458 -0.00072 0.00000 0.00487 0.00466 2.96924 D2 0.23530 0.00024 0.00000 0.01851 0.01843 0.25373 D3 -0.81228 0.00160 0.00000 0.03937 0.03934 -0.77294 D4 2.74163 0.00256 0.00000 0.05301 0.05311 2.79474 D5 -1.26136 0.00378 0.00000 0.02181 0.02191 -1.23946 D6 3.10629 0.00153 0.00000 0.02091 0.02106 3.12735 D7 0.50790 0.00197 0.00000 0.03294 0.03294 0.54085 D8 1.46869 0.00261 0.00000 0.00864 0.00863 1.47732 D9 -0.44684 0.00036 0.00000 0.00774 0.00778 -0.43905 D10 -3.04523 0.00080 0.00000 0.01978 0.01967 -3.02556 D11 0.32315 -0.00108 0.00000 -0.04408 -0.04393 0.27921 D12 2.46457 -0.00202 0.00000 -0.06053 -0.06032 2.40425 D13 -1.82142 -0.00098 0.00000 -0.05096 -0.05096 -1.87238 D14 2.51933 -0.00086 0.00000 -0.05335 -0.05334 2.46599 D15 -1.62243 -0.00180 0.00000 -0.06981 -0.06972 -1.69215 D16 0.37476 -0.00076 0.00000 -0.06023 -0.06036 0.31440 D17 -1.74558 -0.00075 0.00000 -0.05332 -0.05322 -1.79880 D18 0.39584 -0.00170 0.00000 -0.06977 -0.06960 0.32624 D19 2.39304 -0.00065 0.00000 -0.06019 -0.06024 2.33279 D20 0.96166 -0.00163 0.00000 0.00456 0.00468 0.96634 D21 -1.73756 -0.00109 0.00000 0.04265 0.04270 -1.69486 D22 -0.78529 -0.00036 0.00000 -0.02246 -0.02197 -0.80726 D23 2.79867 0.00019 0.00000 0.01563 0.01605 2.81472 D24 2.89348 0.00187 0.00000 0.03589 0.03577 2.92925 D25 0.19425 0.00242 0.00000 0.07398 0.07379 0.26804 D26 0.54427 0.00133 0.00000 0.04189 0.04190 0.58617 D27 -3.12381 -0.00010 0.00000 0.01567 0.01567 -3.10814 D28 -3.03829 0.00054 0.00000 0.00470 0.00483 -3.03346 D29 -0.42318 -0.00088 0.00000 -0.02152 -0.02141 -0.44459 D30 0.95782 -0.00063 0.00000 0.02899 0.02877 0.98658 D31 -1.77146 0.00033 0.00000 0.04263 0.04254 -1.72892 D32 0.29524 -0.00007 0.00000 -0.02932 -0.02947 0.26577 D33 -1.79689 -0.00036 0.00000 -0.03256 -0.03258 -1.82947 D34 2.46555 -0.00062 0.00000 -0.02930 -0.02921 2.43635 D35 -1.87032 -0.00072 0.00000 -0.02873 -0.02870 -1.89902 D36 2.32073 -0.00100 0.00000 -0.03197 -0.03181 2.28893 D37 0.29999 -0.00127 0.00000 -0.02870 -0.02844 0.27156 D38 2.39601 0.00020 0.00000 -0.01591 -0.01625 2.37976 D39 0.30388 -0.00008 0.00000 -0.01916 -0.01935 0.28452 D40 -1.71686 -0.00035 0.00000 -0.01589 -0.01598 -1.73284 D41 -1.25991 0.00402 0.00000 0.04062 0.04067 -1.21924 D42 1.44072 0.00324 0.00000 0.00343 0.00359 1.44431 Item Value Threshold Converged? Maximum Force 0.008262 0.000450 NO RMS Force 0.001975 0.000300 NO Maximum Displacement 0.127052 0.001800 NO RMS Displacement 0.031581 0.001200 NO Predicted change in Energy=-9.756970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209538 -0.562899 0.276922 2 6 0 0.091191 0.351869 1.282912 3 6 0 1.253803 0.191895 2.011167 4 6 0 0.837114 -1.468920 3.154413 5 6 0 -0.272629 -2.059581 2.551466 6 6 0 -0.216089 -2.397416 1.210583 7 1 0 -1.187218 -0.521553 -0.169197 8 1 0 -0.722437 0.898038 1.739095 9 1 0 -1.243750 -1.837151 2.962809 10 1 0 0.731618 -2.719422 0.816248 11 1 0 -1.068190 -2.825424 0.715531 12 1 0 0.563494 -0.873882 -0.402048 13 1 0 1.526031 0.884247 2.785995 14 1 0 2.090643 -0.256338 1.504820 15 1 0 1.816630 -1.878810 2.989321 16 1 0 0.704500 -1.036615 4.130166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392571 0.000000 3 C 2.391378 1.381163 0.000000 4 C 3.193166 2.715546 2.058870 0.000000 5 C 2.723525 2.748943 2.773276 1.394258 0.000000 6 C 2.058451 2.767349 3.083188 2.397878 1.383942 7 H 1.075448 2.122691 3.349862 4.005223 3.256380 8 H 2.129637 1.080923 2.116172 3.168251 3.099965 9 H 3.147587 3.065279 3.355655 2.121863 1.077847 10 H 2.413967 3.171868 3.190027 2.653658 2.110660 11 H 2.459407 3.429472 4.021758 3.379117 2.142450 12 H 1.074844 2.136498 2.726905 3.616262 3.290627 13 H 3.376668 2.145100 1.074160 2.479462 3.457789 14 H 2.625366 2.101658 1.075919 2.400593 3.151541 15 H 3.632367 3.296195 2.358259 1.074577 2.142288 16 H 3.988404 3.226592 2.510205 1.075439 2.119796 6 7 8 9 10 6 C 0.000000 7 H 2.523043 0.000000 8 H 3.375756 2.423394 0.000000 9 H 2.107197 3.397566 3.041463 0.000000 10 H 1.075796 3.079555 4.006487 3.047656 0.000000 11 H 1.074404 2.470776 3.877035 2.461252 1.805738 12 H 2.351486 1.800929 3.062322 3.939071 2.217775 13 H 4.035619 4.251018 2.480282 3.887025 4.182993 14 H 3.160982 3.690128 3.049736 3.967730 2.896181 15 H 2.750419 4.565248 3.964948 3.060778 2.570239 16 H 3.350109 4.725295 3.390612 2.408165 3.716803 11 12 13 14 15 11 H 0.000000 12 H 2.778469 0.000000 13 H 4.977798 3.765782 0.000000 14 H 4.147458 2.519859 1.805860 0.000000 15 H 3.793202 3.752548 2.785727 2.216133 0.000000 16 H 4.242876 4.537326 2.484235 3.069637 1.802124 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 -1.158699 1.096965 0.059898 2 6 0 -1.356030 -0.194068 -0.423371 3 6 0 -0.878982 -1.265152 0.306571 4 6 0 1.158160 -1.100413 0.057855 5 6 0 1.365488 0.193247 -0.419024 6 6 0 0.878101 1.268362 0.303387 7 1 0 -1.388923 1.921760 -0.590716 8 1 0 -1.497907 -0.327308 -1.486628 9 1 0 1.473140 0.323360 -1.483560 10 1 0 0.863229 1.183891 1.375758 11 1 0 0.998118 2.272912 -0.058301 12 1 0 -1.334064 1.303782 1.099976 13 1 0 -1.023309 -2.275861 -0.027280 14 1 0 -0.847355 -1.153151 1.376178 15 1 0 1.343771 -1.325049 1.092168 16 1 0 1.365073 -1.917975 -0.609489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5700633 3.9281510 2.4861507 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 231.0586676788 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) = -231.598415063 A.U. after 14 cycles Convg = 0.7614D-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 -0.003028906 0.007402225 -0.000575106 2 6 0.000475902 -0.001714684 -0.005294708 3 6 0.000819758 0.005021769 -0.000421418 4 6 -0.006249866 -0.004540907 0.005795798 5 6 0.007338150 0.003631728 -0.001625919 6 6 -0.004419444 -0.005441079 0.002303755 7 1 0.000485333 0.000204785 -0.001114515 8 1 0.002974426 -0.001397952 -0.002266606 9 1 0.001391423 -0.001906088 0.000712330 10 1 -0.000322524 0.000312917 -0.000728126 11 1 -0.000576700 -0.000746067 0.001575769 12 1 0.001248813 0.000020676 0.001683843 13 1 -0.001832718 0.000457966 0.000303165 14 1 0.000783854 0.000648555 0.000884361 15 1 -0.000512900 -0.000173624 -0.002352031 16 1 0.001425399 -0.001780220 0.001119407 ------------------------------------------------------------------- Cartesian Forces: Max 0.007402225 RMS 0.002845888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006477052 RMS 0.001701720 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20314 -0.00455 0.01438 0.01637 0.01884 Eigenvalues --- 0.02053 0.02279 0.02477 0.02584 0.02925 Eigenvalues --- 0.03755 0.04091 0.04659 0.05335 0.05489 Eigenvalues --- 0.05892 0.06080 0.06521 0.06805 0.06963 Eigenvalues --- 0.07358 0.07988 0.09393 0.10988 0.13104 Eigenvalues --- 0.15038 0.16512 0.27959 0.32459 0.33245 Eigenvalues --- 0.35023 0.35141 0.35227 0.35452 0.35739 Eigenvalues --- 0.35775 0.35917 0.35931 0.39479 0.39820 Eigenvalues --- 0.44262 0.806691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 R12 1 0.56761 -0.56757 -0.23468 0.23373 -0.23094 R4 D24 D25 D1 D9 1 0.23077 0.10468 0.10213 -0.09999 -0.09913 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05471 -0.23468 0.00026 -0.20314 2 R2 0.00409 0.00285 -0.00282 -0.00455 3 R3 0.00300 0.00439 0.00023 0.01438 4 R4 -0.05183 0.23077 -0.00019 0.01637 5 R5 0.00000 -0.00303 -0.00018 0.01884 6 R6 0.58153 -0.56757 -0.00023 0.02053 7 R7 -0.00410 -0.00230 0.00061 0.02279 8 R8 -0.00301 -0.00387 0.00009 0.02477 9 R9 -0.05487 0.23373 0.00011 0.02584 10 R10 -0.00301 -0.00442 -0.00068 0.02925 11 R11 -0.00410 -0.00268 0.00024 0.03755 12 R12 0.05204 -0.23094 -0.00004 0.04091 13 R13 -0.00001 0.00266 0.00104 0.04659 14 R14 0.00300 0.00401 -0.00019 0.05335 15 R15 0.00409 0.00246 0.00024 0.05489 16 R16 -0.58191 0.56761 -0.00011 0.05892 17 A1 -0.03679 0.03277 0.00017 0.06080 18 A2 -0.01459 0.03486 0.00061 0.06521 19 A3 -0.02884 -0.00337 -0.00041 0.06805 20 A4 -0.01548 0.01395 -0.00012 0.06963 21 A5 0.00098 -0.00903 0.00041 0.07358 22 A6 0.01434 -0.00590 -0.00049 0.07988 23 A7 -0.10768 0.09209 0.00086 0.09393 24 A8 0.05515 -0.03597 -0.00004 0.10988 25 A9 0.02117 -0.03031 0.00153 0.13104 26 A10 -0.05193 0.00096 0.00102 0.15038 27 A11 -0.01040 0.01849 0.00093 0.16512 28 A12 0.01555 0.00632 -0.00020 0.27959 29 A13 -0.10949 0.08727 0.00081 0.32459 30 A14 0.00780 0.01205 0.00196 0.33245 31 A15 -0.03337 0.01351 -0.00007 0.35023 32 A16 0.01513 -0.03188 0.00003 0.35141 33 A17 0.03576 -0.03735 -0.00009 0.35227 34 A18 0.02872 0.00422 -0.00030 0.35452 35 A19 0.01524 -0.01822 -0.00024 0.35739 36 A20 -0.00133 0.00758 -0.00007 0.35775 37 A21 -0.01370 0.01044 -0.00024 0.35917 38 A22 -0.02242 0.02873 -0.00018 0.35931 39 A23 -0.05360 0.03374 0.00220 0.39479 40 A24 -0.01548 -0.00667 0.00095 0.39820 41 A25 0.10884 -0.08385 0.00189 0.44262 42 A26 0.03278 -0.00958 0.01498 0.80669 43 A27 -0.00686 -0.01669 0.000001000.00000 44 A28 0.10827 -0.08826 0.000001000.00000 45 A29 0.00883 -0.01786 0.000001000.00000 46 A30 0.05292 0.00197 0.000001000.00000 47 D1 0.15763 -0.09999 0.000001000.00000 48 D2 0.15451 -0.09601 0.000001000.00000 49 D3 0.00572 0.01273 0.000001000.00000 50 D4 0.00260 0.01671 0.000001000.00000 51 D5 0.05331 -0.04273 0.000001000.00000 52 D6 0.17152 -0.09439 0.000001000.00000 53 D7 -0.01307 0.02120 0.000001000.00000 54 D8 0.05321 -0.04747 0.000001000.00000 55 D9 0.17142 -0.09913 0.000001000.00000 56 D10 -0.01317 0.01646 0.000001000.00000 57 D11 -0.01064 0.00255 0.000001000.00000 58 D12 -0.01529 -0.00844 0.000001000.00000 59 D13 0.01162 0.00079 0.000001000.00000 60 D14 -0.01075 -0.00226 0.000001000.00000 61 D15 -0.01540 -0.01325 0.000001000.00000 62 D16 0.01151 -0.00403 0.000001000.00000 63 D17 -0.00625 0.00871 0.000001000.00000 64 D18 -0.01090 -0.00228 0.000001000.00000 65 D19 0.01601 0.00694 0.000001000.00000 66 D20 -0.06038 0.04767 0.000001000.00000 67 D21 -0.05702 0.04513 0.000001000.00000 68 D22 -0.00564 -0.01037 0.000001000.00000 69 D23 -0.00228 -0.01292 0.000001000.00000 70 D24 -0.15793 0.10468 0.000001000.00000 71 D25 -0.15457 0.10213 0.000001000.00000 72 D26 0.01377 -0.01464 0.000001000.00000 73 D27 -0.17121 0.09331 0.000001000.00000 74 D28 0.01371 -0.01283 0.000001000.00000 75 D29 -0.17127 0.09512 0.000001000.00000 76 D30 0.05991 -0.04661 0.000001000.00000 77 D31 0.05679 -0.04263 0.000001000.00000 78 D32 0.01236 -0.01187 0.000001000.00000 79 D33 0.00663 -0.01481 0.000001000.00000 80 D34 0.01109 -0.00450 0.000001000.00000 81 D35 -0.01086 -0.00642 0.000001000.00000 82 D36 -0.01658 -0.00936 0.000001000.00000 83 D37 -0.01213 0.00095 0.000001000.00000 84 D38 0.01624 0.00277 0.000001000.00000 85 D39 0.01051 -0.00017 0.000001000.00000 86 D40 0.01496 0.01014 0.000001000.00000 87 D41 -0.05288 0.04856 0.000001000.00000 88 D42 -0.05293 0.05037 0.000001000.00000 RFO step: Lambda0=3.456589020D-07 Lambda=-5.97755343D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09423219 RMS(Int)= 0.00406493 Iteration 2 RMS(Cart)= 0.00477484 RMS(Int)= 0.00100390 Iteration 3 RMS(Cart)= 0.00000776 RMS(Int)= 0.00100387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63158 -0.00292 0.00000 -0.01133 -0.01176 2.61982 R2 2.03230 0.00003 0.00000 -0.00135 -0.00135 2.03096 R3 2.03116 -0.00017 0.00000 -0.00029 -0.00029 2.03087 R4 2.61002 0.00095 0.00000 0.03652 0.03675 2.64677 R5 2.04265 -0.00390 0.00000 -0.01132 -0.01132 2.03133 R6 3.89070 0.00636 0.00000 -0.02599 -0.02632 3.86438 R7 2.02987 0.00005 0.00000 0.00005 0.00005 2.02992 R8 2.03319 -0.00008 0.00000 -0.00142 -0.00142 2.03177 R9 2.63477 -0.00354 0.00000 -0.03694 -0.03721 2.59756 R10 2.03066 -0.00004 0.00000 0.00198 0.00198 2.03263 R11 2.03228 0.00012 0.00000 -0.00148 -0.00148 2.03081 R12 2.61527 -0.00040 0.00000 0.00901 0.00964 2.62491 R13 2.03684 -0.00138 0.00000 0.01102 0.01102 2.04786 R14 2.03296 -0.00011 0.00000 -0.00093 -0.00093 2.03203 R15 2.03033 0.00003 0.00000 -0.00211 -0.00211 2.02822 R16 3.88991 0.00648 0.00000 -0.02984 -0.02961 3.86029 A1 2.06092 -0.00032 0.00000 0.01430 0.01454 2.07545 A2 2.08412 0.00015 0.00000 -0.04195 -0.04206 2.04206 A3 1.98549 0.00032 0.00000 0.00439 0.00422 1.98970 A4 2.07899 0.00390 0.00000 -0.00197 -0.00361 2.07538 A5 2.06489 -0.00237 0.00000 -0.00255 -0.00335 2.06154 A6 2.05964 -0.00164 0.00000 -0.01814 -0.01776 2.04187 A7 1.78836 0.00089 0.00000 0.04643 0.04391 1.83227 A8 2.11650 -0.00013 0.00000 -0.02044 -0.02002 2.09648 A9 2.04297 -0.00033 0.00000 0.00823 0.00712 2.05009 A10 1.74232 0.00056 0.00000 -0.06032 -0.05804 1.68428 A11 1.65357 -0.00119 0.00000 0.03989 0.03863 1.69220 A12 1.99421 0.00026 0.00000 -0.00047 0.00005 1.99426 A13 1.83661 -0.00115 0.00000 -0.05247 -0.05551 1.78109 A14 1.60871 -0.00132 0.00000 0.06431 0.06526 1.67397 A15 1.77675 0.00266 0.00000 -0.02716 -0.02519 1.75156 A16 2.09150 0.00013 0.00000 -0.01983 -0.01911 2.07239 A17 2.05388 -0.00031 0.00000 0.03563 0.03550 2.08937 A18 1.98792 0.00013 0.00000 -0.00681 -0.00678 1.98114 A19 2.08276 0.00453 0.00000 0.04096 0.03908 2.12184 A20 2.05405 -0.00246 0.00000 -0.01786 -0.01709 2.03696 A21 2.04535 -0.00154 0.00000 -0.02332 -0.02246 2.02289 A22 2.05353 -0.00055 0.00000 0.01332 0.01360 2.06713 A23 2.10747 -0.00011 0.00000 -0.00046 -0.00031 2.10716 A24 1.99383 0.00026 0.00000 -0.00516 -0.00541 1.98842 A25 1.83222 -0.00094 0.00000 -0.01048 -0.01393 1.81829 A26 1.79212 0.00179 0.00000 -0.03042 -0.02923 1.76289 A27 1.60176 -0.00105 0.00000 0.08252 0.08462 1.68638 A28 1.79470 0.00072 0.00000 0.00609 0.00398 1.79868 A29 1.66865 -0.00169 0.00000 0.00013 0.00043 1.66908 A30 1.71991 0.00164 0.00000 -0.02121 -0.02007 1.69984 D1 2.96924 -0.00057 0.00000 0.01115 0.01021 2.97945 D2 0.25373 0.00012 0.00000 0.07297 0.07283 0.32656 D3 -0.77294 -0.00020 0.00000 -0.02832 -0.02769 -0.80062 D4 2.79474 0.00049 0.00000 0.03350 0.03493 2.82967 D5 -1.23946 0.00216 0.00000 0.04846 0.05045 -1.18901 D6 3.12735 0.00087 0.00000 0.09975 0.10100 -3.05484 D7 0.54085 0.00116 0.00000 0.12437 0.12512 0.66597 D8 1.47732 0.00129 0.00000 -0.00941 -0.00802 1.46930 D9 -0.43905 -0.00001 0.00000 0.04188 0.04253 -0.39653 D10 -3.02556 0.00029 0.00000 0.06650 0.06665 -2.95891 D11 0.27921 -0.00112 0.00000 -0.13145 -0.12929 0.14992 D12 2.40425 -0.00168 0.00000 -0.14151 -0.14091 2.26334 D13 -1.87238 -0.00151 0.00000 -0.13636 -0.13591 -2.00829 D14 2.46599 -0.00071 0.00000 -0.16031 -0.15892 2.30707 D15 -1.69215 -0.00127 0.00000 -0.17037 -0.17054 -1.86269 D16 0.31440 -0.00110 0.00000 -0.16522 -0.16554 0.14886 D17 -1.79880 -0.00062 0.00000 -0.16211 -0.16141 -1.96021 D18 0.32624 -0.00118 0.00000 -0.17217 -0.17303 0.15321 D19 2.33279 -0.00101 0.00000 -0.16702 -0.16803 2.16476 D20 0.96634 -0.00158 0.00000 0.10395 0.10373 1.07008 D21 -1.69486 -0.00231 0.00000 0.11113 0.11149 -1.58338 D22 -0.80726 0.00072 0.00000 0.06707 0.06711 -0.74015 D23 2.81472 -0.00002 0.00000 0.07425 0.07486 2.88958 D24 2.92925 0.00078 0.00000 0.05282 0.05160 2.98085 D25 0.26804 0.00004 0.00000 0.06000 0.05936 0.32740 D26 0.58617 -0.00007 0.00000 0.00464 0.00484 0.59101 D27 -3.10814 -0.00078 0.00000 0.01837 0.01920 -3.08894 D28 -3.03346 0.00040 0.00000 -0.00115 -0.00158 -3.03504 D29 -0.44459 -0.00031 0.00000 0.01258 0.01278 -0.43181 D30 0.98658 -0.00199 0.00000 0.04896 0.04894 1.03553 D31 -1.72892 -0.00130 0.00000 0.11079 0.11156 -1.61736 D32 0.26577 -0.00143 0.00000 -0.14026 -0.14026 0.12551 D33 -1.82947 -0.00048 0.00000 -0.15584 -0.15576 -1.98523 D34 2.43635 -0.00068 0.00000 -0.14673 -0.14678 2.28956 D35 -1.89902 -0.00150 0.00000 -0.13723 -0.13727 -2.03629 D36 2.28893 -0.00055 0.00000 -0.15281 -0.15277 2.13616 D37 0.27156 -0.00075 0.00000 -0.14370 -0.14379 0.12777 D38 2.37976 -0.00180 0.00000 -0.15921 -0.15898 2.22078 D39 0.28452 -0.00085 0.00000 -0.17479 -0.17448 0.11005 D40 -1.73284 -0.00105 0.00000 -0.16568 -0.16551 -1.89835 D41 -1.21924 0.00171 0.00000 -0.00392 -0.00306 -1.22230 D42 1.44431 0.00218 0.00000 -0.00970 -0.00948 1.43483 Item Value Threshold Converged? Maximum Force 0.006477 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 0.305275 0.001800 NO RMS Displacement 0.094430 0.001200 NO Predicted change in Energy=-3.703852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166076 -0.596241 0.244486 2 6 0 0.062727 0.330694 1.249672 3 6 0 1.208390 0.198695 2.044496 4 6 0 0.896824 -1.497489 3.143436 5 6 0 -0.239293 -2.010189 2.563939 6 6 0 -0.268142 -2.384532 1.226599 7 1 0 -1.112439 -0.587546 -0.264806 8 1 0 -0.787238 0.814698 1.695515 9 1 0 -1.186126 -1.698017 2.988691 10 1 0 0.624719 -2.795513 0.790512 11 1 0 -1.175533 -2.738244 0.775517 12 1 0 0.667177 -0.848304 -0.385678 13 1 0 1.364487 0.857163 2.878719 14 1 0 2.112892 -0.123784 1.560893 15 1 0 1.844297 -1.952778 2.915466 16 1 0 0.848508 -1.080574 4.132747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386347 0.000000 3 C 2.400232 1.400611 0.000000 4 C 3.216506 2.761215 2.044941 0.000000 5 C 2.717438 2.701526 2.691612 1.374568 0.000000 6 C 2.042780 2.735409 3.085800 2.412105 1.389044 7 H 1.074735 2.125517 3.367089 4.059709 3.284523 8 H 2.117092 1.074931 2.117493 3.206049 3.005726 9 H 3.128110 2.949490 3.197300 2.098293 1.083678 10 H 2.400062 3.209335 3.298246 2.700955 2.123274 11 H 2.426761 3.343126 3.989862 3.382480 2.145941 12 H 1.074688 2.104701 2.700901 3.595668 3.297257 13 H 3.375528 2.150707 1.074186 2.415196 3.300440 14 H 2.673918 2.122871 1.075169 2.422876 3.177640 15 H 3.607759 3.341123 2.406616 1.075623 2.113814 16 H 4.047534 3.304731 2.475245 1.074658 2.123359 6 7 8 9 10 6 C 0.000000 7 H 2.483201 0.000000 8 H 3.274816 2.432057 0.000000 9 H 2.102133 3.438578 2.853972 0.000000 10 H 1.075303 3.001088 3.980738 3.052154 0.000000 11 H 1.073288 2.389927 3.690605 2.445470 1.801225 12 H 2.415421 1.802675 3.035172 3.942475 2.275269 13 H 3.987927 4.254890 2.455950 3.612017 4.271991 14 H 3.300312 3.735105 3.051168 3.924326 3.153773 15 H 2.738809 4.551952 4.009012 3.041994 2.590946 16 H 3.375338 4.840130 3.493969 2.414505 3.763194 11 12 13 14 15 11 H 0.000000 12 H 2.883717 0.000000 13 H 4.878740 3.748486 0.000000 14 H 4.273869 2.530645 1.805279 0.000000 15 H 3.783610 3.674646 2.850849 2.291774 0.000000 16 H 4.256243 4.528024 2.365090 3.021349 1.798363 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 -1.480981 0.605521 0.125784 2 6 0 -1.207865 -0.639189 -0.420168 3 6 0 -0.331202 -1.497399 0.255589 4 6 0 1.500950 -0.600239 0.113793 5 6 0 1.180311 0.623685 -0.423457 6 6 0 0.345422 1.513269 0.240655 7 1 0 -2.029167 1.320841 -0.459763 8 1 0 -1.272575 -0.749497 -1.487465 9 1 0 1.187068 0.697921 -1.504569 10 1 0 0.380644 1.543894 1.314944 11 1 0 0.065300 2.445028 -0.212448 12 1 0 -1.702516 0.639339 1.176846 13 1 0 -0.043439 -2.432439 -0.187996 14 1 0 -0.384523 -1.515615 1.329280 15 1 0 1.734827 -0.659693 1.161997 16 1 0 2.024573 -1.323674 -0.483994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5562433 3.9908538 2.4928355 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 231.4988848629 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) = -231.597346893 A.U. after 15 cycles Convg = 0.5266D-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 -0.000234279 0.009612072 -0.004309057 2 6 0.014783365 -0.001315363 0.011000759 3 6 -0.008869975 0.013688658 -0.007695827 4 6 0.007075991 -0.002432371 0.002903119 5 6 -0.015307701 -0.007319926 -0.005009246 6 6 0.000162398 -0.002562660 0.003398600 7 1 0.000323694 0.001408301 -0.001094077 8 1 -0.000799409 0.001223581 -0.000466704 9 1 0.003620590 -0.004448853 -0.000057145 10 1 0.000746339 -0.000475992 0.000456458 11 1 -0.001387806 -0.002089363 0.003406531 12 1 0.000390479 -0.006590021 0.001197358 13 1 -0.000081802 0.003900976 -0.002867303 14 1 0.000399309 -0.003083555 0.001448801 15 1 0.000952113 0.002547747 -0.002873345 16 1 -0.001773304 -0.002063231 0.000561076 ------------------------------------------------------------------- Cartesian Forces: Max 0.015307701 RMS 0.005272130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013219570 RMS 0.003386932 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 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20330 0.00057 0.00850 0.01519 0.01938 Eigenvalues --- 0.02020 0.02186 0.02501 0.02623 0.02814 Eigenvalues --- 0.03557 0.04117 0.05094 0.05233 0.05526 Eigenvalues --- 0.05948 0.06174 0.06470 0.06747 0.07068 Eigenvalues --- 0.07469 0.08332 0.09372 0.10908 0.13880 Eigenvalues --- 0.15690 0.17558 0.28040 0.32339 0.33299 Eigenvalues --- 0.35023 0.35143 0.35228 0.35462 0.35746 Eigenvalues --- 0.35778 0.35918 0.35933 0.39929 0.40423 Eigenvalues --- 0.44073 0.680081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56750 -0.56630 -0.23436 0.23248 0.23221 R12 D24 D1 D2 D25 1 -0.23167 0.10336 -0.10224 -0.10134 0.09949 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05271 -0.23436 -0.00106 -0.20330 2 R2 0.00413 0.00281 0.00410 0.00057 3 R3 0.00304 0.00428 0.00574 0.00850 4 R4 -0.05349 0.23248 0.00037 0.01519 5 R5 0.00004 -0.00306 -0.00019 0.01938 6 R6 0.58250 -0.56630 0.00042 0.02020 7 R7 -0.00405 -0.00236 -0.00068 0.02186 8 R8 -0.00296 -0.00408 0.00000 0.02501 9 R9 -0.05270 0.23221 -0.00033 0.02623 10 R10 -0.00296 -0.00444 -0.00182 0.02814 11 R11 -0.00405 -0.00275 0.00057 0.03557 12 R12 0.05379 -0.23167 -0.00020 0.04117 13 R13 0.00002 0.00353 0.00056 0.05094 14 R14 0.00304 0.00397 -0.00184 0.05233 15 R15 0.00414 0.00232 0.00057 0.05526 16 R16 -0.58062 0.56750 -0.00015 0.05948 17 A1 -0.03714 0.03406 0.00021 0.06174 18 A2 -0.01749 0.03766 -0.00126 0.06470 19 A3 -0.03158 -0.00145 -0.00007 0.06747 20 A4 -0.01050 0.00896 0.00081 0.07068 21 A5 -0.00147 -0.00566 -0.00122 0.07469 22 A6 0.01166 -0.00329 0.00208 0.08332 23 A7 -0.11095 0.09395 0.00101 0.09372 24 A8 0.05174 -0.03280 0.00035 0.10908 25 A9 0.02876 -0.03592 -0.00632 0.13880 26 A10 -0.05143 -0.00335 0.00493 0.15690 27 A11 -0.00929 0.01998 -0.01367 0.17558 28 A12 0.01652 0.00668 0.00083 0.28040 29 A13 -0.10828 0.08605 0.00419 0.32339 30 A14 0.00789 0.01322 -0.00481 0.33299 31 A15 -0.03369 0.01133 0.00021 0.35023 32 A16 0.01439 -0.03219 -0.00003 0.35143 33 A17 0.03312 -0.03433 0.00006 0.35228 34 A18 0.02912 0.00435 0.00134 0.35462 35 A19 0.01102 -0.01292 0.00138 0.35746 36 A20 0.00163 0.00538 0.00056 0.35778 37 A21 -0.01171 0.00815 0.00074 0.35918 38 A22 -0.02458 0.03060 0.00085 0.35933 39 A23 -0.04970 0.03279 -0.00727 0.39929 40 A24 -0.01421 -0.00770 -0.01414 0.40423 41 A25 0.10788 -0.08741 0.00390 0.44073 42 A26 0.03391 -0.01023 0.01936 0.68008 43 A27 -0.00533 -0.01570 0.000001000.00000 44 A28 0.10894 -0.08996 0.000001000.00000 45 A29 0.00920 -0.01800 0.000001000.00000 46 A30 0.05093 0.00123 0.000001000.00000 47 D1 0.15727 -0.10224 0.000001000.00000 48 D2 0.15467 -0.10134 0.000001000.00000 49 D3 0.00759 0.01015 0.000001000.00000 50 D4 0.00498 0.01105 0.000001000.00000 51 D5 0.05521 -0.04773 0.000001000.00000 52 D6 0.17183 -0.09322 0.000001000.00000 53 D7 -0.01236 0.01913 0.000001000.00000 54 D8 0.05425 -0.04932 0.000001000.00000 55 D9 0.17087 -0.09482 0.000001000.00000 56 D10 -0.01332 0.01753 0.000001000.00000 57 D11 -0.00664 0.00248 0.000001000.00000 58 D12 -0.01606 -0.00580 0.000001000.00000 59 D13 0.00934 0.00430 0.000001000.00000 60 D14 -0.00599 -0.00478 0.000001000.00000 61 D15 -0.01541 -0.01306 0.000001000.00000 62 D16 0.00999 -0.00295 0.000001000.00000 63 D17 -0.00053 0.00512 0.000001000.00000 64 D18 -0.00995 -0.00316 0.000001000.00000 65 D19 0.01545 0.00695 0.000001000.00000 66 D20 -0.05621 0.04556 0.000001000.00000 67 D21 -0.05494 0.04168 0.000001000.00000 68 D22 -0.00395 -0.01191 0.000001000.00000 69 D23 -0.00269 -0.01578 0.000001000.00000 70 D24 -0.15713 0.10336 0.000001000.00000 71 D25 -0.15586 0.09949 0.000001000.00000 72 D26 0.01192 -0.01768 0.000001000.00000 73 D27 -0.17435 0.09466 0.000001000.00000 74 D28 0.01410 -0.01450 0.000001000.00000 75 D29 -0.17218 0.09784 0.000001000.00000 76 D30 0.05861 -0.04565 0.000001000.00000 77 D31 0.05600 -0.04474 0.000001000.00000 78 D32 0.00615 -0.00583 0.000001000.00000 79 D33 0.00144 -0.00942 0.000001000.00000 80 D34 0.00560 0.00166 0.000001000.00000 81 D35 -0.01101 -0.00382 0.000001000.00000 82 D36 -0.01571 -0.00740 0.000001000.00000 83 D37 -0.01156 0.00367 0.000001000.00000 84 D38 0.01578 0.00428 0.000001000.00000 85 D39 0.01108 0.00070 0.000001000.00000 86 D40 0.01523 0.01177 0.000001000.00000 87 D41 -0.05695 0.04780 0.000001000.00000 88 D42 -0.05478 0.05098 0.000001000.00000 RFO step: Lambda0=5.569785947D-06 Lambda=-7.31134728D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.04908338 RMS(Int)= 0.00209121 Iteration 2 RMS(Cart)= 0.00171362 RMS(Int)= 0.00113064 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00113064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61982 0.00504 0.00000 0.02256 0.02240 2.64221 R2 2.03096 0.00024 0.00000 -0.00256 -0.00256 2.02840 R3 2.03087 0.00115 0.00000 0.00046 0.00046 2.03132 R4 2.64677 -0.01322 0.00000 -0.04964 -0.04927 2.59750 R5 2.03133 0.00099 0.00000 0.02975 0.02975 2.06107 R6 3.86438 0.00958 0.00000 0.13098 0.13124 3.99562 R7 2.02992 0.00015 0.00000 0.00045 0.00045 2.03036 R8 2.03177 0.00061 0.00000 -0.00411 -0.00411 2.02767 R9 2.59756 0.00948 0.00000 0.03050 0.03029 2.62785 R10 2.03263 0.00037 0.00000 -0.00116 -0.00116 2.03147 R11 2.03081 -0.00020 0.00000 -0.00529 -0.00529 2.02552 R12 2.62491 -0.00629 0.00000 -0.04361 -0.04352 2.58139 R13 2.04786 -0.00447 0.00000 -0.00732 -0.00732 2.04053 R14 2.03203 0.00062 0.00000 -0.00143 -0.00143 2.03060 R15 2.02822 0.00043 0.00000 -0.00020 -0.00020 2.02802 R16 3.86029 0.00829 0.00000 0.15831 0.15799 4.01829 A1 2.07545 -0.00038 0.00000 -0.00427 -0.00459 2.07086 A2 2.04206 0.00111 0.00000 0.01377 0.01381 2.05587 A3 1.98970 0.00025 0.00000 0.03239 0.03063 2.02033 A4 2.07538 0.00165 0.00000 0.01550 0.01473 2.09012 A5 2.06154 -0.00201 0.00000 0.00234 -0.00067 2.06087 A6 2.04187 0.00082 0.00000 0.03249 0.02995 2.07182 A7 1.83227 -0.00050 0.00000 -0.03589 -0.03560 1.79667 A8 2.09648 -0.00180 0.00000 -0.03060 -0.03283 2.06365 A9 2.05009 0.00125 0.00000 0.06171 0.06040 2.11048 A10 1.68428 0.00654 0.00000 -0.01213 -0.01324 1.67105 A11 1.69220 -0.00538 0.00000 -0.05029 -0.04902 1.64319 A12 1.99426 0.00014 0.00000 0.02387 0.02239 2.01665 A13 1.78109 0.00434 0.00000 0.00355 0.00356 1.78465 A14 1.67397 -0.00470 0.00000 -0.08794 -0.08728 1.58668 A15 1.75156 0.00089 0.00000 -0.05313 -0.05318 1.69838 A16 2.07239 0.00098 0.00000 0.01353 0.01056 2.08295 A17 2.08937 -0.00265 0.00000 0.03072 0.02950 2.11887 A18 1.98114 0.00127 0.00000 0.02943 0.02402 2.00516 A19 2.12184 -0.00239 0.00000 -0.00061 -0.00283 2.11901 A20 2.03696 -0.00027 0.00000 -0.00171 -0.00252 2.03445 A21 2.02289 0.00228 0.00000 0.03579 0.03598 2.05887 A22 2.06713 0.00153 0.00000 0.01687 0.01393 2.08107 A23 2.10716 -0.00365 0.00000 0.00106 0.00051 2.10767 A24 1.98842 0.00085 0.00000 0.02510 0.02470 2.01312 A25 1.81829 0.00382 0.00000 0.02306 0.02313 1.84142 A26 1.76289 -0.00003 0.00000 -0.02396 -0.02376 1.73913 A27 1.68638 -0.00572 0.00000 -0.06919 -0.06936 1.61702 A28 1.79868 -0.00021 0.00000 -0.06979 -0.06958 1.72910 A29 1.66908 -0.00370 0.00000 -0.03233 -0.03282 1.63626 A30 1.69984 0.00645 0.00000 0.02179 0.02200 1.72183 D1 2.97945 0.00227 0.00000 -0.00065 -0.00131 2.97814 D2 0.32656 0.00106 0.00000 -0.11935 -0.11924 0.20732 D3 -0.80062 0.00394 0.00000 0.07840 0.07810 -0.72252 D4 2.82967 0.00273 0.00000 -0.04030 -0.03983 2.78984 D5 -1.18901 0.00559 0.00000 0.01520 0.01558 -1.17343 D6 -3.05484 -0.00138 0.00000 0.06891 0.06827 -2.98657 D7 0.66597 -0.00068 0.00000 -0.04113 -0.04252 0.62344 D8 1.46930 0.00600 0.00000 0.12433 0.12578 1.59508 D9 -0.39653 -0.00097 0.00000 0.17804 0.17847 -0.21805 D10 -2.95891 -0.00027 0.00000 0.06799 0.06768 -2.89123 D11 0.14992 -0.00128 0.00000 -0.01345 -0.01252 0.13740 D12 2.26334 -0.00063 0.00000 -0.02573 -0.02576 2.23758 D13 -2.00829 -0.00032 0.00000 -0.02796 -0.02604 -2.03433 D14 2.30707 -0.00079 0.00000 -0.06266 -0.06248 2.24459 D15 -1.86269 -0.00013 0.00000 -0.07495 -0.07573 -1.93842 D16 0.14886 0.00018 0.00000 -0.07718 -0.07600 0.07286 D17 -1.96021 -0.00040 0.00000 -0.04980 -0.04994 -2.01015 D18 0.15321 0.00025 0.00000 -0.06208 -0.06318 0.09002 D19 2.16476 0.00056 0.00000 -0.06431 -0.06346 2.10130 D20 1.07008 -0.00152 0.00000 0.08763 0.08819 1.15827 D21 -1.58338 -0.00132 0.00000 0.00266 0.00372 -1.57966 D22 -0.74015 0.00107 0.00000 0.18566 0.18641 -0.55374 D23 2.88958 0.00127 0.00000 0.10070 0.10194 2.99152 D24 2.98085 0.00139 0.00000 0.03793 0.03734 3.01819 D25 0.32740 0.00159 0.00000 -0.04703 -0.04713 0.28027 D26 0.59101 0.00294 0.00000 -0.12775 -0.12824 0.46277 D27 -3.08894 0.00063 0.00000 -0.03152 -0.03172 -3.12066 D28 -3.03504 0.00209 0.00000 -0.05314 -0.05286 -3.08791 D29 -0.43181 -0.00023 0.00000 0.04309 0.04366 -0.38815 D30 1.03553 -0.00016 0.00000 0.01523 0.01455 1.05007 D31 -1.61736 -0.00136 0.00000 -0.10347 -0.10339 -1.72075 D32 0.12551 0.00182 0.00000 0.03104 0.03143 0.15693 D33 -1.98523 0.00148 0.00000 0.04157 0.04068 -1.94455 D34 2.28956 0.00021 0.00000 0.01833 0.01837 2.30793 D35 -2.03629 0.00071 0.00000 0.03687 0.03781 -1.99848 D36 2.13616 0.00037 0.00000 0.04740 0.04707 2.18323 D37 0.12777 -0.00090 0.00000 0.02417 0.02475 0.15252 D38 2.22078 0.00202 0.00000 0.02738 0.02736 2.24814 D39 0.11005 0.00168 0.00000 0.03791 0.03661 0.14666 D40 -1.89835 0.00041 0.00000 0.01467 0.01430 -1.88405 D41 -1.22230 0.00693 0.00000 -0.05241 -0.05175 -1.27405 D42 1.43483 0.00608 0.00000 0.02220 0.02363 1.45846 Item Value Threshold Converged? Maximum Force 0.013220 0.000450 NO RMS Force 0.003387 0.000300 NO Maximum Displacement 0.210730 0.001800 NO RMS Displacement 0.049303 0.001200 NO Predicted change in Energy=-4.634348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161958 -0.576894 0.259467 2 6 0 0.088547 0.356790 1.269635 3 6 0 1.224566 0.245102 2.035363 4 6 0 0.885439 -1.532261 3.129269 5 6 0 -0.271625 -2.026862 2.537379 6 6 0 -0.279583 -2.459201 1.241610 7 1 0 -1.119792 -0.566605 -0.224883 8 1 0 -0.754446 0.926212 1.662941 9 1 0 -1.208746 -1.712421 2.972014 10 1 0 0.631787 -2.823704 0.804357 11 1 0 -1.182969 -2.821170 0.789295 12 1 0 0.666238 -0.890456 -0.349832 13 1 0 1.323349 0.882862 2.894367 14 1 0 2.145742 -0.101403 1.607944 15 1 0 1.840343 -1.921640 2.825654 16 1 0 0.868281 -1.090310 4.105623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398198 0.000000 3 C 2.398318 1.374537 0.000000 4 C 3.200864 2.767994 2.114393 0.000000 5 C 2.702464 2.723728 2.766302 1.390597 0.000000 6 C 2.126386 2.840090 3.194646 2.404112 1.366015 7 H 1.073381 2.132211 3.356127 4.025392 3.237565 8 H 2.140119 1.090673 2.125816 3.299004 3.117435 9 H 3.121393 2.977029 3.260402 2.107795 1.079804 10 H 2.444400 3.259929 3.359216 2.671588 2.110563 11 H 2.521895 3.456430 4.092790 3.378621 2.125387 12 H 1.074930 2.124152 2.700069 3.544589 3.241449 13 H 3.358529 2.107425 1.074423 2.465717 3.337345 14 H 2.714767 2.134583 1.072995 2.439293 3.227213 15 H 3.521770 3.268215 2.387156 1.075008 2.134147 16 H 4.014711 3.277944 2.489226 1.071859 2.153115 6 7 8 9 10 6 C 0.000000 7 H 2.537415 0.000000 8 H 3.444421 2.434308 0.000000 9 H 2.101267 3.397198 2.980343 0.000000 10 H 1.074545 3.036752 4.089093 3.053072 0.000000 11 H 1.073180 2.472976 3.871661 2.448316 1.814820 12 H 2.426567 1.819449 3.061026 3.902032 2.251842 13 H 4.058372 4.218958 2.415682 3.626710 4.311036 14 H 3.402296 3.773510 3.077354 3.963415 3.216945 15 H 2.700418 4.461423 4.024313 3.059762 2.521898 16 H 3.375504 4.793744 3.558975 2.446658 3.736167 11 12 13 14 15 11 H 0.000000 12 H 2.906000 0.000000 13 H 4.942955 3.755166 0.000000 14 H 4.375801 2.577678 1.816588 0.000000 15 H 3.754508 3.539149 2.852584 2.211187 0.000000 16 H 4.266326 4.464510 2.359584 2.974601 1.809513 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 0.853500 -1.341988 0.128891 2 6 0 1.380681 -0.161405 -0.403333 3 6 0 1.201014 1.027216 0.263188 4 6 0 -0.883379 1.346573 0.108353 5 6 0 -1.324799 0.150364 -0.446620 6 6 0 -1.246208 -1.026186 0.242982 7 1 0 0.869297 -2.230191 -0.473598 8 1 0 1.605964 -0.134947 -1.470158 9 1 0 -1.364307 0.103726 -1.524693 10 1 0 -1.256055 -1.006498 1.317302 11 1 0 -1.572350 -1.946406 -0.202601 12 1 0 0.938357 -1.495373 1.189433 13 1 0 1.486264 1.936475 -0.233063 14 1 0 1.205750 1.064232 1.335534 15 1 0 -0.957134 1.493329 1.170739 16 1 0 -0.840639 2.248211 -0.469663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5454941 3.8500192 2.4394199 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 230.0301543419 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) = -231.598024997 A.U. after 15 cycles Convg = 0.4125D-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 -0.000080809 0.013313500 0.004021275 2 6 -0.008803345 -0.005470843 -0.015044669 3 6 -0.003516430 0.008489962 0.011913361 4 6 -0.004098444 0.000760943 -0.009327671 5 6 0.010086671 0.001606788 0.023443632 6 6 -0.001907578 0.004833885 -0.011602134 7 1 0.001351194 0.001653850 -0.003882899 8 1 0.008012192 -0.008198184 -0.001117795 9 1 0.001309116 -0.004892819 -0.000398307 10 1 -0.000689910 -0.002582450 0.001069706 11 1 -0.000128071 -0.000399604 0.000471908 12 1 -0.001377672 -0.003713117 0.000442867 13 1 0.005045370 0.004008404 -0.003374526 14 1 -0.001004359 -0.001903501 -0.000979358 15 1 -0.001428388 -0.003206993 0.001885471 16 1 -0.002769536 -0.004299822 0.002479139 ------------------------------------------------------------------- Cartesian Forces: Max 0.023443632 RMS 0.006427244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011322175 RMS 0.003394729 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 --- -0.20331 0.00496 0.00846 0.01544 0.01950 Eigenvalues --- 0.02048 0.02213 0.02501 0.02795 0.03016 Eigenvalues --- 0.03631 0.04143 0.05112 0.05234 0.05554 Eigenvalues --- 0.05979 0.06181 0.06543 0.06835 0.07084 Eigenvalues --- 0.07536 0.08381 0.09464 0.11322 0.15149 Eigenvalues --- 0.15749 0.17969 0.28146 0.32421 0.33500 Eigenvalues --- 0.35024 0.35144 0.35230 0.35466 0.35756 Eigenvalues --- 0.35777 0.35922 0.35934 0.40073 0.41735 Eigenvalues --- 0.44252 0.689821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56974 -0.56054 0.23836 -0.23414 -0.23189 R12 D24 D25 D1 D9 1 0.22714 -0.10619 -0.10434 0.10387 0.10239 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05550 0.23836 0.00272 -0.20331 2 R2 0.00415 -0.00296 0.00101 0.00496 3 R3 0.00306 -0.00427 -0.00165 0.00846 4 R4 -0.05289 -0.23414 0.00065 0.01544 5 R5 0.00000 0.00460 -0.00039 0.01950 6 R6 0.58272 0.56974 -0.00042 0.02048 7 R7 -0.00403 0.00238 0.00028 0.02213 8 R8 -0.00294 0.00389 -0.00015 0.02501 9 R9 -0.05377 -0.23189 -0.00190 0.02795 10 R10 -0.00294 0.00441 -0.00386 0.03016 11 R11 -0.00402 0.00252 -0.00230 0.03631 12 R12 0.05116 0.22714 -0.00148 0.04143 13 R13 0.00004 -0.00368 0.00179 0.05112 14 R14 0.00306 -0.00404 -0.00109 0.05234 15 R15 0.00415 -0.00234 -0.00056 0.05554 16 R16 -0.58027 -0.56054 -0.00073 0.05979 17 A1 -0.03670 -0.03453 -0.00002 0.06181 18 A2 -0.01193 -0.03281 -0.00361 0.06543 19 A3 -0.02840 0.00569 0.00180 0.06835 20 A4 -0.00637 -0.00552 0.00167 0.07084 21 A5 -0.00341 0.00414 -0.00094 0.07536 22 A6 0.01012 0.00331 -0.00396 0.08381 23 A7 -0.10994 -0.09563 0.00113 0.09464 24 A8 0.04480 0.02812 0.00075 0.11322 25 A9 0.02102 0.03218 0.01310 0.15149 26 A10 -0.05512 -0.00012 -0.00053 0.15749 27 A11 -0.00408 -0.01645 0.00320 0.17969 28 A12 0.01133 -0.00888 0.00202 0.28146 29 A13 -0.11001 -0.08831 -0.00122 0.32421 30 A14 0.00813 -0.01644 -0.00590 0.33500 31 A15 -0.02957 -0.00992 -0.00021 0.35024 32 A16 0.00644 0.02612 0.00026 0.35144 33 A17 0.02622 0.03045 0.00000 0.35230 34 A18 0.02393 -0.00867 -0.00008 0.35466 35 A19 0.00714 0.01034 -0.00123 0.35756 36 A20 0.00423 -0.00362 0.00029 0.35777 37 A21 -0.01114 -0.00677 -0.00079 0.35922 38 A22 -0.01785 -0.02502 0.00010 0.35934 39 A23 -0.04289 -0.02889 -0.00369 0.40073 40 A24 -0.01118 0.01045 -0.01632 0.41735 41 A25 0.11254 0.09459 0.00804 0.44252 42 A26 0.03287 0.00763 0.01908 0.68982 43 A27 -0.00763 0.01072 0.000001000.00000 44 A28 0.10490 0.08394 0.000001000.00000 45 A29 0.01029 0.01731 0.000001000.00000 46 A30 0.05158 -0.00059 0.000001000.00000 47 D1 0.15866 0.10387 0.000001000.00000 48 D2 0.15547 0.09742 0.000001000.00000 49 D3 0.00568 -0.00958 0.000001000.00000 50 D4 0.00249 -0.01603 0.000001000.00000 51 D5 0.05418 0.04764 0.000001000.00000 52 D6 0.17048 0.09574 0.000001000.00000 53 D7 -0.01635 -0.02431 0.000001000.00000 54 D8 0.05450 0.05429 0.000001000.00000 55 D9 0.17081 0.10239 0.000001000.00000 56 D10 -0.01602 -0.01766 0.000001000.00000 57 D11 -0.00767 -0.00366 0.000001000.00000 58 D12 -0.01489 0.00620 0.000001000.00000 59 D13 0.00821 -0.00580 0.000001000.00000 60 D14 -0.00624 0.00176 0.000001000.00000 61 D15 -0.01346 0.01162 0.000001000.00000 62 D16 0.00964 -0.00038 0.000001000.00000 63 D17 -0.00254 -0.00969 0.000001000.00000 64 D18 -0.00977 0.00017 0.000001000.00000 65 D19 0.01334 -0.01183 0.000001000.00000 66 D20 -0.05741 -0.04437 0.000001000.00000 67 D21 -0.05543 -0.04251 0.000001000.00000 68 D22 -0.00312 0.02018 0.000001000.00000 69 D23 -0.00114 0.02204 0.000001000.00000 70 D24 -0.16056 -0.10619 0.000001000.00000 71 D25 -0.15858 -0.10434 0.000001000.00000 72 D26 0.01232 0.01293 0.000001000.00000 73 D27 -0.17529 -0.09622 0.000001000.00000 74 D28 0.01379 0.01181 0.000001000.00000 75 D29 -0.17382 -0.09734 0.000001000.00000 76 D30 0.05882 0.04667 0.000001000.00000 77 D31 0.05563 0.04022 0.000001000.00000 78 D32 0.00460 0.00464 0.000001000.00000 79 D33 0.00284 0.01222 0.000001000.00000 80 D34 0.00452 -0.00188 0.000001000.00000 81 D35 -0.01297 0.00285 0.000001000.00000 82 D36 -0.01473 0.01042 0.000001000.00000 83 D37 -0.01305 -0.00367 0.000001000.00000 84 D38 0.01322 -0.00631 0.000001000.00000 85 D39 0.01145 0.00126 0.000001000.00000 86 D40 0.01314 -0.01283 0.000001000.00000 87 D41 -0.05754 -0.05089 0.000001000.00000 88 D42 -0.05607 -0.05200 0.000001000.00000 RFO step: Lambda0=3.628228864D-05 Lambda=-4.27435765D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03513128 RMS(Int)= 0.00077872 Iteration 2 RMS(Cart)= 0.00075392 RMS(Int)= 0.00038288 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00038288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64221 -0.00900 0.00000 -0.03425 -0.03435 2.60787 R2 2.02840 0.00056 0.00000 0.00135 0.00135 2.02974 R3 2.03132 -0.00023 0.00000 -0.00229 -0.00229 2.02903 R4 2.59750 0.00608 0.00000 0.02358 0.02361 2.62111 R5 2.06107 -0.01088 0.00000 -0.01822 -0.01822 2.04285 R6 3.99562 0.00765 0.00000 0.02518 0.02520 4.02082 R7 2.03036 0.00015 0.00000 -0.00093 -0.00093 2.02943 R8 2.02767 0.00014 0.00000 0.00196 0.00196 2.02962 R9 2.62785 -0.01048 0.00000 -0.02017 -0.02017 2.60768 R10 2.03147 -0.00064 0.00000 -0.00178 -0.00178 2.02969 R11 2.02552 0.00053 0.00000 0.00238 0.00238 2.02790 R12 2.58139 0.01132 0.00000 0.03242 0.03252 2.61392 R13 2.04053 -0.00272 0.00000 -0.00058 -0.00058 2.03996 R14 2.03060 -0.00014 0.00000 -0.00086 -0.00086 2.02973 R15 2.02802 0.00004 0.00000 -0.00089 -0.00089 2.02713 R16 4.01829 0.00339 0.00000 -0.00933 -0.00936 4.00892 A1 2.07086 -0.00030 0.00000 0.01265 0.01206 2.08292 A2 2.05587 0.00256 0.00000 0.03860 0.03726 2.09314 A3 2.02033 -0.00154 0.00000 -0.01473 -0.01554 2.00479 A4 2.09012 0.00560 0.00000 0.02327 0.02302 2.11314 A5 2.06087 -0.00136 0.00000 0.01043 0.01027 2.07114 A6 2.07182 -0.00415 0.00000 -0.02210 -0.02229 2.04953 A7 1.79667 0.00110 0.00000 -0.00162 -0.00134 1.79533 A8 2.06365 0.00318 0.00000 0.00981 0.00929 2.07294 A9 2.11048 -0.00386 0.00000 -0.02492 -0.02505 2.08543 A10 1.67105 0.00320 0.00000 0.04108 0.04091 1.71196 A11 1.64319 -0.00130 0.00000 0.00114 0.00073 1.64392 A12 2.01665 -0.00069 0.00000 -0.00263 -0.00296 2.01370 A13 1.78465 -0.00038 0.00000 -0.00571 -0.00517 1.77947 A14 1.58668 -0.00026 0.00000 0.02675 0.02655 1.61323 A15 1.69838 0.00609 0.00000 0.04978 0.04983 1.74820 A16 2.08295 0.00132 0.00000 -0.01698 -0.01750 2.06545 A17 2.11887 -0.00425 0.00000 -0.01930 -0.01994 2.09893 A18 2.00516 0.00083 0.00000 0.00829 0.00659 2.01175 A19 2.11901 0.00060 0.00000 -0.02345 -0.02332 2.09569 A20 2.03445 0.00125 0.00000 0.03112 0.03102 2.06547 A21 2.05887 -0.00217 0.00000 -0.01159 -0.01163 2.04723 A22 2.08107 -0.00137 0.00000 -0.00771 -0.00764 2.07343 A23 2.10767 -0.00026 0.00000 0.01011 0.01048 2.11815 A24 2.01312 0.00017 0.00000 -0.00078 -0.00119 2.01192 A25 1.84142 -0.00294 0.00000 -0.03543 -0.03526 1.80616 A26 1.73913 0.00443 0.00000 0.00148 0.00162 1.74076 A27 1.61702 -0.00290 0.00000 -0.03474 -0.03367 1.58335 A28 1.72910 0.00490 0.00000 0.04105 0.04092 1.77002 A29 1.63626 -0.00124 0.00000 -0.00957 -0.00941 1.62685 A30 1.72183 -0.00046 0.00000 -0.03775 -0.03794 1.68389 D1 2.97814 0.00059 0.00000 -0.02387 -0.02387 2.95427 D2 0.20732 0.00124 0.00000 -0.05331 -0.05372 0.15360 D3 -0.72252 0.00146 0.00000 0.03982 0.04074 -0.68178 D4 2.78984 0.00211 0.00000 0.01038 0.01089 2.80073 D5 -1.17343 0.00117 0.00000 -0.03025 -0.02979 -1.20322 D6 -2.98657 -0.00449 0.00000 -0.08192 -0.08172 -3.06829 D7 0.62344 -0.00112 0.00000 -0.03924 -0.03893 0.58451 D8 1.59508 0.00112 0.00000 0.00630 0.00642 1.60151 D9 -0.21805 -0.00454 0.00000 -0.04537 -0.04551 -0.26356 D10 -2.89123 -0.00117 0.00000 -0.00269 -0.00272 -2.89395 D11 0.13740 -0.00540 0.00000 -0.00017 -0.00012 0.13729 D12 2.23758 -0.00416 0.00000 -0.01157 -0.01203 2.22555 D13 -2.03433 -0.00289 0.00000 0.00469 0.00489 -2.02944 D14 2.24459 -0.00071 0.00000 0.02322 0.02340 2.26799 D15 -1.93842 0.00053 0.00000 0.01182 0.01149 -1.92693 D16 0.07286 0.00180 0.00000 0.02808 0.02841 0.10127 D17 -2.01015 -0.00118 0.00000 0.02608 0.02630 -1.98385 D18 0.09002 0.00006 0.00000 0.01468 0.01439 0.10442 D19 2.10130 0.00134 0.00000 0.03094 0.03131 2.13261 D20 1.15827 -0.00473 0.00000 -0.03948 -0.03964 1.11863 D21 -1.57966 -0.00334 0.00000 -0.02680 -0.02678 -1.60644 D22 -0.55374 -0.00459 0.00000 -0.06270 -0.06265 -0.61639 D23 2.99152 -0.00321 0.00000 -0.05002 -0.04979 2.94173 D24 3.01819 0.00082 0.00000 0.01039 0.01007 3.02827 D25 0.28027 0.00221 0.00000 0.02307 0.02293 0.30320 D26 0.46277 0.00332 0.00000 0.00344 0.00322 0.46599 D27 -3.12066 -0.00039 0.00000 0.00733 0.00709 -3.11357 D28 -3.08791 0.00269 0.00000 -0.00002 0.00001 -3.08790 D29 -0.38815 -0.00103 0.00000 0.00388 0.00388 -0.38427 D30 1.05007 -0.00276 0.00000 -0.00771 -0.00751 1.04256 D31 -1.72075 -0.00211 0.00000 -0.03715 -0.03736 -1.75810 D32 0.15693 -0.00137 0.00000 0.03049 0.03047 0.18740 D33 -1.94455 -0.00052 0.00000 0.03358 0.03345 -1.91110 D34 2.30793 -0.00037 0.00000 0.04193 0.04138 2.34930 D35 -1.99848 -0.00187 0.00000 0.02955 0.02979 -1.96869 D36 2.18323 -0.00103 0.00000 0.03264 0.03277 2.21599 D37 0.15252 -0.00088 0.00000 0.04098 0.04070 0.19321 D38 2.24814 -0.00028 0.00000 0.05183 0.05236 2.30050 D39 0.14666 0.00056 0.00000 0.05492 0.05533 0.20200 D40 -1.88405 0.00071 0.00000 0.06326 0.06326 -1.82079 D41 -1.27405 0.00221 0.00000 -0.00775 -0.00789 -1.28194 D42 1.45846 0.00158 0.00000 -0.01120 -0.01110 1.44736 Item Value Threshold Converged? Maximum Force 0.011322 0.000450 NO RMS Force 0.003395 0.000300 NO Maximum Displacement 0.113878 0.001800 NO RMS Displacement 0.035232 0.001200 NO Predicted change in Energy=-2.264785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177236 -0.559094 0.241431 2 6 0 0.079746 0.340570 1.255842 3 6 0 1.225595 0.237790 2.030647 4 6 0 0.879854 -1.535301 3.154849 5 6 0 -0.268630 -2.026320 2.568268 6 6 0 -0.254060 -2.426883 1.244392 7 1 0 -1.144521 -0.563689 -0.225490 8 1 0 -0.740594 0.920839 1.654535 9 1 0 -1.221083 -1.741134 2.988769 10 1 0 0.671519 -2.763443 0.815793 11 1 0 -1.140828 -2.787739 0.760519 12 1 0 0.625439 -0.910136 -0.379338 13 1 0 1.355640 0.915485 2.853533 14 1 0 2.133116 -0.126561 1.586582 15 1 0 1.822697 -1.958913 2.862932 16 1 0 0.848518 -1.127433 4.146938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380023 0.000000 3 C 2.409202 1.387031 0.000000 4 C 3.249373 2.786628 2.127727 0.000000 5 C 2.752322 2.728735 2.765491 1.379924 0.000000 6 C 2.121431 2.787536 3.147708 2.393852 1.383225 7 H 1.074093 2.123878 3.368972 4.058179 3.272852 8 H 2.122366 1.081031 2.115163 3.302941 3.121443 9 H 3.167760 3.004777 3.289433 2.117519 1.079499 10 H 2.430933 3.190413 3.284855 2.650079 2.120943 11 H 2.482906 3.394328 4.045616 3.374103 2.146729 12 H 1.073719 2.129755 2.736047 3.598060 3.276218 13 H 3.368556 2.123923 1.073929 2.514661 3.372513 14 H 2.708181 2.131649 1.074030 2.452483 3.215769 15 H 3.582108 3.302762 2.423785 1.074065 2.113059 16 H 4.077765 3.332339 2.546509 1.073117 2.132655 6 7 8 9 10 6 C 0.000000 7 H 2.534752 0.000000 8 H 3.407665 2.429295 0.000000 9 H 2.109084 3.423989 3.016149 0.000000 10 H 1.074088 3.036641 4.033793 3.057594 0.000000 11 H 1.072710 2.432823 3.835753 2.463111 1.813353 12 H 2.389673 1.810097 3.058620 3.929929 2.205721 13 H 4.043748 4.233101 2.414917 3.703433 4.260859 14 H 3.332744 3.770622 3.059391 3.977892 3.111837 15 H 2.674246 4.504374 4.040255 3.054155 2.482591 16 H 3.365862 4.838196 3.596216 2.449741 3.715426 11 12 13 14 15 11 H 0.000000 12 H 2.818574 0.000000 13 H 4.932234 3.783853 0.000000 14 H 4.299181 2.598446 1.815349 0.000000 15 H 3.726872 3.611880 2.912112 2.254538 0.000000 16 H 4.264030 4.536977 2.470543 3.034363 1.813576 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 -1.239510 1.041405 0.111728 2 6 0 -1.358057 -0.232521 -0.405498 3 6 0 -0.838215 -1.329117 0.266141 4 6 0 1.262397 -1.031956 0.103835 5 6 0 1.330669 0.231130 -0.447657 6 6 0 0.858079 1.322410 0.258798 7 1 0 -1.493128 1.884809 -0.503108 8 1 0 -1.564807 -0.346765 -1.460405 9 1 0 1.376239 0.319215 -1.522591 10 1 0 0.849403 1.279744 1.332003 11 1 0 0.877625 2.309723 -0.160175 12 1 0 -1.348847 1.203212 1.167538 13 1 0 -0.890856 -2.294371 -0.201659 14 1 0 -0.833490 -1.337761 1.340126 15 1 0 1.404867 -1.134034 1.163504 16 1 0 1.530814 -1.891876 -0.479320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5482107 3.8334801 2.4345139 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 229.8860000541 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) = -231.599835050 A.U. after 14 cycles Convg = 0.7223D-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 -0.002797783 -0.000961008 -0.000114320 2 6 0.008376387 0.006390139 -0.000582912 3 6 -0.008139498 0.005878705 0.001462303 4 6 0.000236941 0.003369655 -0.001755436 5 6 -0.000626387 -0.006860571 -0.004833450 6 6 -0.004757380 0.004615219 0.002653635 7 1 0.001286268 0.003258317 -0.002866293 8 1 0.001356716 -0.005398479 0.000047720 9 1 0.002550975 -0.003487983 0.000883225 10 1 -0.000400047 -0.003012124 0.001240945 11 1 -0.000637883 -0.002269156 0.002193134 12 1 0.000718320 -0.000450280 0.000936068 13 1 0.002608729 0.001690390 -0.001572748 14 1 -0.000322416 -0.001782211 0.000509793 15 1 0.000700154 0.000497943 0.000945391 16 1 -0.000153096 -0.001478558 0.000852945 ------------------------------------------------------------------- Cartesian Forces: Max 0.008376387 RMS 0.003139950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005655068 RMS 0.001970493 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 --- -0.20382 -0.00213 0.01134 0.01787 0.01948 Eigenvalues --- 0.02069 0.02215 0.02510 0.02753 0.03427 Eigenvalues --- 0.03686 0.04440 0.05182 0.05342 0.05595 Eigenvalues --- 0.05972 0.06205 0.06481 0.06957 0.07175 Eigenvalues --- 0.07592 0.08280 0.09523 0.11361 0.15295 Eigenvalues --- 0.15982 0.18067 0.28144 0.32433 0.33484 Eigenvalues --- 0.35024 0.35144 0.35230 0.35466 0.35761 Eigenvalues --- 0.35778 0.35921 0.35935 0.40064 0.42710 Eigenvalues --- 0.44209 0.691161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56402 -0.56300 0.23776 -0.23415 -0.23091 R12 D24 D1 D2 D25 1 0.22799 -0.10585 0.10512 0.10421 -0.10372 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05447 0.23776 -0.00127 -0.20382 2 R2 0.00407 -0.00295 0.00247 -0.00213 3 R3 0.00298 -0.00411 -0.00001 0.01134 4 R4 -0.05446 -0.23415 -0.00134 0.01787 5 R5 -0.00001 0.00581 -0.00002 0.01948 6 R6 0.58106 0.56402 0.00041 0.02069 7 R7 -0.00411 0.00242 -0.00004 0.02215 8 R8 -0.00303 0.00377 0.00070 0.02510 9 R9 -0.05263 -0.23091 -0.00038 0.02753 10 R10 -0.00303 0.00445 -0.00083 0.03427 11 R11 -0.00412 0.00238 -0.00011 0.03686 12 R12 0.05182 0.22799 0.00137 0.04440 13 R13 -0.00002 -0.00311 -0.00037 0.05182 14 R14 0.00298 -0.00397 0.00066 0.05342 15 R15 0.00406 -0.00235 -0.00067 0.05595 16 R16 -0.58149 -0.56300 -0.00120 0.05972 17 A1 -0.03279 -0.03194 -0.00085 0.06205 18 A2 -0.00756 -0.03154 -0.00082 0.06481 19 A3 -0.02555 0.00862 0.00005 0.06957 20 A4 -0.01040 -0.01162 0.00194 0.07175 21 A5 -0.00197 0.00599 -0.00260 0.07592 22 A6 0.01220 0.00555 0.00108 0.08280 23 A7 -0.11033 -0.09611 -0.00100 0.09523 24 A8 0.05033 0.03159 0.00001 0.11361 25 A9 0.02162 0.03290 0.00029 0.15295 26 A10 -0.05416 -0.00306 -0.00251 0.15982 27 A11 -0.00683 -0.01551 -0.00244 0.18067 28 A12 0.01344 -0.00721 0.00044 0.28144 29 A13 -0.10723 -0.08657 0.00057 0.32433 30 A14 0.00489 -0.01886 -0.00063 0.33484 31 A15 -0.03182 -0.01469 0.00003 0.35024 32 A16 0.01013 0.03073 -0.00002 0.35144 33 A17 0.03022 0.03409 -0.00002 0.35230 34 A18 0.02681 -0.00603 -0.00010 0.35466 35 A19 0.01084 0.01491 0.00041 0.35761 36 A20 0.00245 -0.00619 -0.00013 0.35778 37 A21 -0.01302 -0.00871 -0.00015 0.35921 38 A22 -0.01823 -0.02480 -0.00017 0.35935 39 A23 -0.04311 -0.02933 0.00123 0.40064 40 A24 -0.00998 0.01073 0.00728 0.42710 41 A25 0.11105 0.09412 0.00291 0.44209 42 A26 0.03298 0.00739 0.01536 0.69116 43 A27 -0.01011 0.01219 0.000001000.00000 44 A28 0.10799 0.08399 0.000001000.00000 45 A29 0.00947 0.01927 0.000001000.00000 46 A30 0.04905 -0.00114 0.000001000.00000 47 D1 0.15800 0.10512 0.000001000.00000 48 D2 0.15615 0.10421 0.000001000.00000 49 D3 0.00234 -0.01615 0.000001000.00000 50 D4 0.00049 -0.01706 0.000001000.00000 51 D5 0.05575 0.04874 0.000001000.00000 52 D6 0.17187 0.10144 0.000001000.00000 53 D7 -0.01415 -0.01863 0.000001000.00000 54 D8 0.05498 0.04977 0.000001000.00000 55 D9 0.17110 0.10248 0.000001000.00000 56 D10 -0.01492 -0.01759 0.000001000.00000 57 D11 -0.00816 -0.00474 0.000001000.00000 58 D12 -0.01452 0.00738 0.000001000.00000 59 D13 0.00973 -0.00496 0.000001000.00000 60 D14 -0.00794 -0.00186 0.000001000.00000 61 D15 -0.01430 0.01026 0.000001000.00000 62 D16 0.00995 -0.00208 0.000001000.00000 63 D17 -0.00379 -0.01271 0.000001000.00000 64 D18 -0.01015 -0.00059 0.000001000.00000 65 D19 0.01410 -0.01293 0.000001000.00000 66 D20 -0.05940 -0.04236 0.000001000.00000 67 D21 -0.05698 -0.04023 0.000001000.00000 68 D22 -0.00584 0.02085 0.000001000.00000 69 D23 -0.00342 0.02298 0.000001000.00000 70 D24 -0.16003 -0.10585 0.000001000.00000 71 D25 -0.15762 -0.10372 0.000001000.00000 72 D26 0.01303 0.01347 0.000001000.00000 73 D27 -0.17501 -0.09690 0.000001000.00000 74 D28 0.01415 0.01187 0.000001000.00000 75 D29 -0.17388 -0.09851 0.000001000.00000 76 D30 0.05651 0.04635 0.000001000.00000 77 D31 0.05466 0.04544 0.000001000.00000 78 D32 0.00662 0.00242 0.000001000.00000 79 D33 0.00328 0.00766 0.000001000.00000 80 D34 0.00617 -0.00604 0.000001000.00000 81 D35 -0.01135 -0.00003 0.000001000.00000 82 D36 -0.01470 0.00520 0.000001000.00000 83 D37 -0.01181 -0.00849 0.000001000.00000 84 D38 0.01352 -0.01190 0.000001000.00000 85 D39 0.01017 -0.00667 0.000001000.00000 86 D40 0.01307 -0.02037 0.000001000.00000 87 D41 -0.05683 -0.05170 0.000001000.00000 88 D42 -0.05570 -0.05330 0.000001000.00000 RFO step: Lambda0=7.864560777D-06 Lambda=-4.08111960D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11356059 RMS(Int)= 0.01218894 Iteration 2 RMS(Cart)= 0.01140697 RMS(Int)= 0.00168823 Iteration 3 RMS(Cart)= 0.00012471 RMS(Int)= 0.00168328 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00168328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60787 0.00258 0.00000 0.03913 0.03856 2.64643 R2 2.02974 0.00007 0.00000 0.00203 0.00203 2.03177 R3 2.02903 0.00014 0.00000 -0.00021 -0.00021 2.02883 R4 2.62111 -0.00505 0.00000 -0.05725 -0.05757 2.56353 R5 2.04285 -0.00391 0.00000 -0.03014 -0.03014 2.01271 R6 4.02082 0.00294 0.00000 0.02179 0.02108 4.04190 R7 2.02943 0.00018 0.00000 -0.00061 -0.00061 2.02882 R8 2.02962 0.00012 0.00000 0.00188 0.00188 2.03150 R9 2.60768 0.00305 0.00000 0.03381 0.03399 2.64167 R10 2.02969 0.00016 0.00000 0.00209 0.00209 2.03178 R11 2.02790 0.00023 0.00000 0.00331 0.00331 2.03120 R12 2.61392 -0.00492 0.00000 -0.02534 -0.02442 2.58950 R13 2.03996 -0.00283 0.00000 0.00066 0.00066 2.04062 R14 2.02973 0.00010 0.00000 0.00344 0.00344 2.03317 R15 2.02713 0.00030 0.00000 0.00135 0.00135 2.02847 R16 4.00892 0.00566 0.00000 0.03269 0.03325 4.04218 A1 2.08292 -0.00090 0.00000 -0.06817 -0.06926 2.01366 A2 2.09314 -0.00012 0.00000 0.00453 0.00398 2.09712 A3 2.00479 0.00000 0.00000 0.00798 0.00274 2.00754 A4 2.11314 0.00354 0.00000 0.03421 0.03305 2.14619 A5 2.07114 -0.00323 0.00000 -0.04356 -0.04396 2.02717 A6 2.04953 -0.00065 0.00000 0.01770 0.01855 2.06807 A7 1.79533 0.00005 0.00000 -0.04447 -0.04786 1.74747 A8 2.07294 0.00072 0.00000 0.06300 0.06294 2.13587 A9 2.08543 -0.00043 0.00000 -0.00796 -0.00987 2.07556 A10 1.71196 0.00308 0.00000 0.02515 0.02891 1.74087 A11 1.64392 -0.00275 0.00000 -0.04690 -0.04837 1.59555 A12 2.01370 -0.00052 0.00000 -0.02380 -0.02410 1.98959 A13 1.77947 0.00196 0.00000 0.07466 0.06996 1.84944 A14 1.61323 -0.00156 0.00000 -0.05160 -0.05014 1.56309 A15 1.74820 0.00102 0.00000 0.05845 0.05992 1.80813 A16 2.06545 0.00075 0.00000 -0.00528 -0.00514 2.06031 A17 2.09893 -0.00119 0.00000 -0.01448 -0.01805 2.08088 A18 2.01175 -0.00028 0.00000 -0.02259 -0.02263 1.98912 A19 2.09569 0.00234 0.00000 -0.01746 -0.02060 2.07509 A20 2.06547 -0.00241 0.00000 -0.00627 -0.00550 2.05996 A21 2.04723 0.00000 0.00000 0.04435 0.04512 2.09235 A22 2.07343 -0.00070 0.00000 -0.07069 -0.07154 2.00189 A23 2.11815 -0.00108 0.00000 0.03889 0.03646 2.15461 A24 2.01192 0.00019 0.00000 -0.01132 -0.01331 1.99862 A25 1.80616 0.00032 0.00000 -0.00516 -0.00892 1.79724 A26 1.74076 0.00256 0.00000 0.10282 0.10467 1.84542 A27 1.58335 -0.00068 0.00000 0.02722 0.02899 1.61234 A28 1.77002 0.00057 0.00000 0.02290 0.01922 1.78924 A29 1.62685 -0.00099 0.00000 0.01192 0.01358 1.64043 A30 1.68389 0.00420 0.00000 0.06467 0.06369 1.74758 D1 2.95427 0.00210 0.00000 0.03213 0.02974 2.98401 D2 0.15360 0.00341 0.00000 0.00120 0.00044 0.15404 D3 -0.68178 -0.00020 0.00000 -0.09124 -0.09043 -0.77221 D4 2.80073 0.00111 0.00000 -0.12217 -0.11974 2.68100 D5 -1.20322 0.00378 0.00000 -0.05608 -0.05339 -1.25661 D6 -3.06829 -0.00027 0.00000 -0.08345 -0.08144 3.13346 D7 0.58451 0.00036 0.00000 -0.14336 -0.14261 0.44190 D8 1.60151 0.00200 0.00000 -0.03711 -0.03503 1.56648 D9 -0.26356 -0.00206 0.00000 -0.06448 -0.06308 -0.32664 D10 -2.89395 -0.00143 0.00000 -0.12439 -0.12425 -3.01820 D11 0.13729 -0.00138 0.00000 0.14880 0.15198 0.28926 D12 2.22555 -0.00069 0.00000 0.14216 0.14301 2.36856 D13 -2.02944 -0.00118 0.00000 0.11554 0.11476 -1.91469 D14 2.26799 0.00052 0.00000 0.21152 0.21395 2.48195 D15 -1.92693 0.00121 0.00000 0.20487 0.20499 -1.72194 D16 0.10127 0.00071 0.00000 0.17825 0.17673 0.27800 D17 -1.98385 -0.00008 0.00000 0.18189 0.18354 -1.80031 D18 0.10442 0.00061 0.00000 0.17525 0.17457 0.27899 D19 2.13261 0.00012 0.00000 0.14863 0.14632 2.27893 D20 1.11863 -0.00131 0.00000 -0.15350 -0.15500 0.96363 D21 -1.60644 -0.00110 0.00000 -0.21862 -0.21888 -1.82531 D22 -0.61639 -0.00084 0.00000 -0.13464 -0.13460 -0.75100 D23 2.94173 -0.00063 0.00000 -0.19976 -0.19848 2.74325 D24 3.02827 0.00080 0.00000 -0.03579 -0.03794 2.99032 D25 0.30320 0.00101 0.00000 -0.10091 -0.10182 0.20138 D26 0.46599 0.00376 0.00000 0.04488 0.04373 0.50972 D27 -3.11357 -0.00036 0.00000 -0.07094 -0.07086 3.09876 D28 -3.08790 0.00298 0.00000 0.09777 0.09671 -2.99119 D29 -0.38427 -0.00113 0.00000 -0.01805 -0.01788 -0.40215 D30 1.04256 -0.00086 0.00000 -0.06026 -0.05979 0.98277 D31 -1.75810 0.00045 0.00000 -0.09119 -0.08910 -1.84720 D32 0.18740 -0.00066 0.00000 0.15572 0.15453 0.34193 D33 -1.91110 0.00023 0.00000 0.22163 0.22155 -1.68955 D34 2.34930 -0.00030 0.00000 0.22367 0.22357 2.57287 D35 -1.96869 -0.00082 0.00000 0.19071 0.19087 -1.77781 D36 2.21599 0.00006 0.00000 0.25662 0.25790 2.47390 D37 0.19321 -0.00047 0.00000 0.25866 0.25991 0.45312 D38 2.30050 -0.00092 0.00000 0.16744 0.16558 2.46608 D39 0.20200 -0.00004 0.00000 0.23335 0.23260 0.43460 D40 -1.82079 -0.00057 0.00000 0.23539 0.23462 -1.58617 D41 -1.28194 0.00479 0.00000 0.03865 0.03932 -1.24262 D42 1.44736 0.00402 0.00000 0.09153 0.09230 1.53966 Item Value Threshold Converged? Maximum Force 0.005655 0.000450 NO RMS Force 0.001970 0.000300 NO Maximum Displacement 0.398836 0.001800 NO RMS Displacement 0.118730 0.001200 NO Predicted change in Energy=-4.032222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234739 -0.533718 0.248485 2 6 0 0.128778 0.355172 1.267765 3 6 0 1.276923 0.232218 1.979742 4 6 0 0.798394 -1.477559 3.172426 5 6 0 -0.302870 -2.079681 2.556936 6 6 0 -0.212629 -2.431243 1.235574 7 1 0 -1.233176 -0.414724 -0.132238 8 1 0 -0.653649 0.958424 1.665625 9 1 0 -1.272532 -1.952189 3.014733 10 1 0 0.780444 -2.677260 0.902616 11 1 0 -0.998087 -2.931114 0.701326 12 1 0 0.492270 -0.851272 -0.474879 13 1 0 1.549802 0.923577 2.754461 14 1 0 2.112114 -0.278276 1.535301 15 1 0 1.774052 -1.881438 2.970037 16 1 0 0.690077 -1.072878 4.162294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400429 0.000000 3 C 2.422609 1.356564 0.000000 4 C 3.241548 2.726724 2.138884 0.000000 5 C 2.779135 2.788690 2.858982 1.397914 0.000000 6 C 2.139027 2.807437 3.141111 2.383920 1.370305 7 H 1.075168 2.099445 3.343590 4.022151 3.296848 8 H 2.100062 1.065081 2.086421 3.211369 3.185524 9 H 3.277378 3.215507 3.513198 2.130464 1.079850 10 H 2.460338 3.123083 3.141935 2.567419 2.065780 11 H 2.556418 3.519993 4.100815 3.383268 2.156746 12 H 1.073609 2.150451 2.795495 3.713324 3.366473 13 H 3.404146 2.133696 1.073606 2.550443 3.534256 14 H 2.688655 2.099155 1.075023 2.417503 3.181344 15 H 3.641214 3.256852 2.386496 1.075169 2.126866 16 H 4.057571 3.276077 2.609827 1.074866 2.139339 6 7 8 9 10 6 C 0.000000 7 H 2.641737 0.000000 8 H 3.445183 2.335315 0.000000 9 H 2.125628 3.502681 3.267228 0.000000 10 H 1.075909 3.200729 3.982086 3.033394 0.000000 11 H 1.073422 2.661262 4.022066 2.526948 1.807798 12 H 2.432867 1.812496 3.028182 4.062503 2.305379 13 H 4.082646 4.227179 2.458042 4.037739 4.121561 14 H 3.182693 3.740357 3.032467 4.055432 2.815805 15 H 2.693984 4.562761 3.957277 3.047733 2.427925 16 H 3.350481 4.751324 3.487856 2.437605 3.634241 11 12 13 14 15 11 H 0.000000 12 H 2.816090 0.000000 13 H 5.056257 3.833679 0.000000 14 H 4.172099 2.644435 1.801943 0.000000 15 H 3.732777 3.817284 2.822210 2.177816 0.000000 16 H 4.275656 4.646677 2.589778 3.091064 1.802844 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 1.097920 -1.210307 0.031100 2 6 0 1.374569 0.091975 -0.403330 3 6 0 1.036871 1.195440 0.309826 4 6 0 -1.084118 1.186844 0.033869 5 6 0 -1.407767 -0.095537 -0.418801 6 6 0 -1.020362 -1.178183 0.326539 7 1 0 1.279819 -1.985448 -0.691434 8 1 0 1.594940 0.204326 -1.439290 9 1 0 -1.644568 -0.219586 -1.465039 10 1 0 -0.945696 -0.992702 1.383705 11 1 0 -1.262389 -2.191549 0.068181 12 1 0 1.281067 -1.488741 1.051673 13 1 0 1.260156 2.189442 -0.028897 14 1 0 0.925358 1.111544 1.375754 15 1 0 -1.212684 1.401256 1.079568 16 1 0 -1.258679 2.030069 -0.609433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5705375 3.7485470 2.4077022 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 229.2370931029 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) = -231.596344571 A.U. after 15 cycles Convg = 0.7574D-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 0.002026600 0.006403624 0.010752010 2 6 -0.009314084 -0.001872479 -0.024418512 3 6 0.014297384 -0.005396786 0.008684170 4 6 -0.007609164 -0.013184639 0.002225363 5 6 0.006460433 0.010778457 0.019744471 6 6 0.003025192 -0.000766724 -0.012269007 7 1 0.000512419 -0.004283568 -0.003411542 8 1 -0.005562556 0.003525098 0.006586995 9 1 0.002017219 0.000823658 -0.003524093 10 1 -0.001173590 0.000168074 -0.006104574 11 1 -0.002403281 0.001636464 0.002560770 12 1 0.001157708 -0.003218089 0.002146581 13 1 -0.003266471 0.001010626 0.000141546 14 1 0.000195763 0.001749155 -0.001333329 15 1 -0.000030477 0.002575105 -0.001591134 16 1 -0.000333095 0.000052025 -0.000189715 ------------------------------------------------------------------- Cartesian Forces: Max 0.024418512 RMS 0.006968633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014377916 RMS 0.003199457 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 14 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20336 0.00533 0.00724 0.01784 0.01960 Eigenvalues --- 0.02069 0.02197 0.02603 0.02773 0.03408 Eigenvalues --- 0.04069 0.04604 0.05143 0.05319 0.05603 Eigenvalues --- 0.05943 0.06235 0.06513 0.06959 0.07136 Eigenvalues --- 0.07640 0.08288 0.09546 0.11537 0.14993 Eigenvalues --- 0.15817 0.17981 0.28058 0.32342 0.33627 Eigenvalues --- 0.35023 0.35142 0.35230 0.35462 0.35762 Eigenvalues --- 0.35776 0.35920 0.35934 0.39715 0.43285 Eigenvalues --- 0.43913 0.682341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56884 -0.56092 0.23810 -0.23448 -0.23043 R12 D9 D25 D24 D1 1 0.22727 0.10512 -0.10301 -0.10277 0.10218 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05583 0.23810 0.00500 -0.20336 2 R2 0.00415 -0.00291 -0.00389 0.00533 3 R3 0.00306 -0.00415 -0.00122 0.00724 4 R4 -0.05234 -0.23448 0.00127 0.01784 5 R5 0.00008 0.00515 0.00054 0.01960 6 R6 0.58298 0.56884 -0.00009 0.02069 7 R7 -0.00404 0.00238 -0.00149 0.02197 8 R8 -0.00295 0.00375 -0.00229 0.02603 9 R9 -0.05478 -0.23043 0.00182 0.02773 10 R10 -0.00295 0.00443 -0.00015 0.03408 11 R11 -0.00404 0.00246 0.00466 0.04069 12 R12 0.05127 0.22727 -0.00598 0.04604 13 R13 0.00004 -0.00324 0.00188 0.05143 14 R14 0.00306 -0.00382 -0.00149 0.05319 15 R15 0.00416 -0.00234 0.00265 0.05603 16 R16 -0.58082 -0.56092 0.00311 0.05943 17 A1 -0.03854 -0.03880 0.00364 0.06235 18 A2 -0.01526 -0.03598 0.00433 0.06513 19 A3 -0.02998 0.00392 -0.00080 0.06959 20 A4 -0.01689 -0.01579 -0.00168 0.07136 21 A5 0.00150 0.00759 0.00558 0.07640 22 A6 0.01555 0.00885 0.00059 0.08288 23 A7 -0.10830 -0.09540 -0.00412 0.09546 24 A8 0.05048 0.03346 -0.00102 0.11537 25 A9 0.01170 0.02538 -0.00526 0.14993 26 A10 -0.05089 -0.00051 -0.00570 0.15817 27 A11 -0.00546 -0.01668 0.00412 0.17981 28 A12 0.00976 -0.00959 -0.00267 0.28058 29 A13 -0.10946 -0.08320 0.00556 0.32342 30 A14 0.00534 -0.02232 0.00790 0.33627 31 A15 -0.03035 -0.01349 -0.00026 0.35023 32 A16 0.01302 0.03256 0.00007 0.35142 33 A17 0.03915 0.03968 0.00121 0.35230 34 A18 0.02844 -0.00347 -0.00017 0.35462 35 A19 0.01632 0.01942 -0.00085 0.35762 36 A20 -0.00109 -0.00914 -0.00024 0.35776 37 A21 -0.01522 -0.00954 0.00011 0.35920 38 A22 -0.01939 -0.02804 0.00069 0.35934 39 A23 -0.05710 -0.03571 0.00110 0.39715 40 A24 -0.01519 0.00675 -0.02123 0.43285 41 A25 0.11018 0.09017 0.00665 0.43913 42 A26 0.03706 0.01463 -0.00223 0.68234 43 A27 -0.00834 0.01305 0.000001000.00000 44 A28 0.10760 0.08483 0.000001000.00000 45 A29 0.01287 0.02033 0.000001000.00000 46 A30 0.04944 0.00222 0.000001000.00000 47 D1 0.15649 0.10218 0.000001000.00000 48 D2 0.15291 0.09796 0.000001000.00000 49 D3 0.00637 -0.01432 0.000001000.00000 50 D4 0.00279 -0.01853 0.000001000.00000 51 D5 0.04956 0.04445 0.000001000.00000 52 D6 0.17183 0.10116 0.000001000.00000 53 D7 -0.01670 -0.02403 0.000001000.00000 54 D8 0.05068 0.04841 0.000001000.00000 55 D9 0.17295 0.10512 0.000001000.00000 56 D10 -0.01558 -0.02007 0.000001000.00000 57 D11 -0.01409 -0.00604 0.000001000.00000 58 D12 -0.01517 0.00844 0.000001000.00000 59 D13 0.01254 -0.00239 0.000001000.00000 60 D14 -0.01421 -0.00275 0.000001000.00000 61 D15 -0.01529 0.01173 0.000001000.00000 62 D16 0.01242 0.00091 0.000001000.00000 63 D17 -0.01074 -0.01593 0.000001000.00000 64 D18 -0.01182 -0.00145 0.000001000.00000 65 D19 0.01589 -0.01227 0.000001000.00000 66 D20 -0.05793 -0.04538 0.000001000.00000 67 D21 -0.05481 -0.04561 0.000001000.00000 68 D22 -0.00560 0.01751 0.000001000.00000 69 D23 -0.00248 0.01727 0.000001000.00000 70 D24 -0.15743 -0.10277 0.000001000.00000 71 D25 -0.15431 -0.10301 0.000001000.00000 72 D26 0.01209 0.01270 0.000001000.00000 73 D27 -0.17272 -0.09763 0.000001000.00000 74 D28 0.01197 0.01317 0.000001000.00000 75 D29 -0.17284 -0.09716 0.000001000.00000 76 D30 0.06092 0.04626 0.000001000.00000 77 D31 0.05734 0.04205 0.000001000.00000 78 D32 0.01116 0.01015 0.000001000.00000 79 D33 0.00749 0.01766 0.000001000.00000 80 D34 0.01203 0.00564 0.000001000.00000 81 D35 -0.01364 0.00500 0.000001000.00000 82 D36 -0.01731 0.01251 0.000001000.00000 83 D37 -0.01276 0.00049 0.000001000.00000 84 D38 0.01382 -0.00630 0.000001000.00000 85 D39 0.01015 0.00121 0.000001000.00000 86 D40 0.01469 -0.01081 0.000001000.00000 87 D41 -0.05132 -0.04497 0.000001000.00000 88 D42 -0.05144 -0.04450 0.000001000.00000 RFO step: Lambda0=1.230941269D-04 Lambda=-6.29803343D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04729036 RMS(Int)= 0.00134070 Iteration 2 RMS(Cart)= 0.00135709 RMS(Int)= 0.00049316 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00049315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64643 -0.00774 0.00000 -0.03048 -0.03059 2.61584 R2 2.03177 0.00026 0.00000 0.00005 0.00005 2.03183 R3 2.02883 0.00029 0.00000 0.00018 0.00018 2.02901 R4 2.56353 0.01438 0.00000 0.04988 0.04987 2.61340 R5 2.01271 0.00854 0.00000 0.02470 0.02470 2.03741 R6 4.04190 0.00413 0.00000 -0.02742 -0.02772 4.01419 R7 2.02882 -0.00008 0.00000 0.00052 0.00052 2.02934 R8 2.03150 -0.00013 0.00000 -0.00115 -0.00115 2.03035 R9 2.64167 -0.01017 0.00000 -0.02517 -0.02524 2.61644 R10 2.03178 -0.00070 0.00000 -0.00245 -0.00245 2.02932 R11 2.03120 -0.00012 0.00000 -0.00152 -0.00152 2.02968 R12 2.58950 0.01269 0.00000 0.02132 0.02160 2.61110 R13 2.04062 -0.00321 0.00000 -0.00327 -0.00327 2.03735 R14 2.03317 0.00077 0.00000 -0.00022 -0.00022 2.03296 R15 2.02847 -0.00028 0.00000 -0.00046 -0.00046 2.02802 R16 4.04218 -0.00490 0.00000 -0.02274 -0.02249 4.01968 A1 2.01366 0.00035 0.00000 0.03519 0.03482 2.04849 A2 2.09712 0.00251 0.00000 0.01683 0.01625 2.11337 A3 2.00754 -0.00060 0.00000 -0.00491 -0.00758 1.99995 A4 2.14619 -0.00071 0.00000 -0.01774 -0.01802 2.12817 A5 2.02717 0.00254 0.00000 0.02927 0.02886 2.05604 A6 2.06807 -0.00252 0.00000 -0.01982 -0.01964 2.04844 A7 1.74747 0.00088 0.00000 0.03691 0.03661 1.78408 A8 2.13587 -0.00119 0.00000 -0.04129 -0.04151 2.09436 A9 2.07556 -0.00065 0.00000 0.00361 0.00276 2.07833 A10 1.74087 -0.00057 0.00000 -0.00949 -0.00834 1.73252 A11 1.59555 0.00146 0.00000 0.02111 0.02057 1.61611 A12 1.98959 0.00114 0.00000 0.01820 0.01795 2.00754 A13 1.84944 -0.00218 0.00000 -0.03275 -0.03337 1.81607 A14 1.56309 -0.00229 0.00000 -0.01085 -0.01043 1.55266 A15 1.80813 0.00211 0.00000 -0.02242 -0.02188 1.78625 A16 2.06031 0.00202 0.00000 0.01808 0.01724 2.07755 A17 2.08088 -0.00078 0.00000 0.01526 0.01439 2.09528 A18 1.98912 0.00021 0.00000 0.00536 0.00459 1.99371 A19 2.07509 0.00205 0.00000 0.01841 0.01804 2.09313 A20 2.05996 0.00121 0.00000 0.01145 0.01170 2.07166 A21 2.09235 -0.00323 0.00000 -0.03050 -0.03039 2.06196 A22 2.00189 0.00166 0.00000 0.03952 0.03944 2.04133 A23 2.15461 -0.00049 0.00000 -0.02450 -0.02467 2.12994 A24 1.99862 -0.00027 0.00000 0.00471 0.00440 2.00302 A25 1.79724 0.00089 0.00000 0.00918 0.00887 1.80611 A26 1.84542 -0.00090 0.00000 -0.04973 -0.04972 1.79570 A27 1.61234 -0.00381 0.00000 -0.04231 -0.04191 1.57043 A28 1.78924 0.00112 0.00000 -0.00254 -0.00284 1.78640 A29 1.64043 -0.00114 0.00000 -0.02499 -0.02469 1.61573 A30 1.74758 -0.00169 0.00000 -0.00812 -0.00832 1.73926 D1 2.98401 -0.00337 0.00000 -0.03828 -0.03876 2.94526 D2 0.15404 -0.00049 0.00000 -0.00525 -0.00519 0.14885 D3 -0.77221 0.00015 0.00000 0.03863 0.03890 -0.73331 D4 2.68100 0.00303 0.00000 0.07167 0.07247 2.75347 D5 -1.25661 0.00036 0.00000 0.03107 0.03142 -1.22519 D6 3.13346 0.00090 0.00000 0.03256 0.03301 -3.11672 D7 0.44190 0.00242 0.00000 0.07808 0.07807 0.51997 D8 1.56648 -0.00173 0.00000 0.00554 0.00616 1.57264 D9 -0.32664 -0.00119 0.00000 0.00704 0.00775 -0.31889 D10 -3.01820 0.00033 0.00000 0.05256 0.05281 -2.96538 D11 0.28926 -0.00106 0.00000 -0.05649 -0.05593 0.23333 D12 2.36856 -0.00001 0.00000 -0.04593 -0.04561 2.32295 D13 -1.91469 -0.00017 0.00000 -0.04553 -0.04546 -1.96014 D14 2.48195 -0.00223 0.00000 -0.09144 -0.09106 2.39089 D15 -1.72194 -0.00117 0.00000 -0.08088 -0.08074 -1.80268 D16 0.27800 -0.00133 0.00000 -0.08048 -0.08059 0.19741 D17 -1.80031 -0.00083 0.00000 -0.06965 -0.06957 -1.86988 D18 0.27899 0.00022 0.00000 -0.05909 -0.05925 0.21973 D19 2.27893 0.00006 0.00000 -0.05869 -0.05910 2.21983 D20 0.96363 -0.00215 0.00000 0.05127 0.05092 1.01455 D21 -1.82531 -0.00155 0.00000 0.05950 0.05921 -1.76610 D22 -0.75100 0.00110 0.00000 0.07656 0.07691 -0.67409 D23 2.74325 0.00170 0.00000 0.08479 0.08520 2.82844 D24 2.99032 -0.00155 0.00000 0.00639 0.00591 2.99623 D25 0.20138 -0.00095 0.00000 0.01463 0.01420 0.21558 D26 0.50972 -0.00236 0.00000 -0.03399 -0.03411 0.47562 D27 3.09876 -0.00059 0.00000 0.00830 0.00832 3.10707 D28 -2.99119 -0.00203 0.00000 -0.03352 -0.03376 -3.02494 D29 -0.40215 -0.00027 0.00000 0.00877 0.00867 -0.39349 D30 0.98277 -0.00302 0.00000 -0.00081 -0.00066 0.98211 D31 -1.84720 -0.00013 0.00000 0.03222 0.03291 -1.81429 D32 0.34193 -0.00224 0.00000 -0.06270 -0.06275 0.27918 D33 -1.68955 -0.00386 0.00000 -0.09632 -0.09638 -1.78593 D34 2.57287 -0.00305 0.00000 -0.09404 -0.09421 2.47866 D35 -1.77781 -0.00266 0.00000 -0.08476 -0.08402 -1.86184 D36 2.47390 -0.00428 0.00000 -0.11838 -0.11766 2.35624 D37 0.45312 -0.00347 0.00000 -0.11610 -0.11548 0.33764 D38 2.46608 -0.00058 0.00000 -0.05592 -0.05645 2.40963 D39 0.43460 -0.00220 0.00000 -0.08954 -0.09008 0.34452 D40 -1.58617 -0.00139 0.00000 -0.08726 -0.08790 -1.67407 D41 -1.24262 -0.00214 0.00000 -0.01637 -0.01628 -1.25890 D42 1.53966 -0.00182 0.00000 -0.01590 -0.01593 1.52372 Item Value Threshold Converged? Maximum Force 0.014378 0.000450 NO RMS Force 0.003199 0.000300 NO Maximum Displacement 0.156109 0.001800 NO RMS Displacement 0.047306 0.001200 NO Predicted change in Energy=-3.664119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212243 -0.537007 0.242724 2 6 0 0.109716 0.354797 1.251265 3 6 0 1.259330 0.219441 2.007987 4 6 0 0.829216 -1.502497 3.175132 5 6 0 -0.283733 -2.053920 2.563349 6 6 0 -0.228205 -2.419950 1.232133 7 1 0 -1.201793 -0.476398 -0.173406 8 1 0 -0.683448 0.960738 1.658866 9 1 0 -1.253067 -1.887227 3.004874 10 1 0 0.736866 -2.688745 0.840059 11 1 0 -1.059993 -2.878622 0.732667 12 1 0 0.536310 -0.900363 -0.435866 13 1 0 1.467192 0.916385 2.798104 14 1 0 2.125285 -0.237004 1.565107 15 1 0 1.801938 -1.886672 2.931371 16 1 0 0.751802 -1.094917 4.165837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384242 0.000000 3 C 2.419482 1.382954 0.000000 4 C 3.258193 2.769203 2.124217 0.000000 5 C 2.773343 2.770971 2.803148 1.384558 0.000000 6 C 2.127125 2.795313 3.127474 2.394808 1.381737 7 H 1.075196 2.107280 3.361517 4.048529 3.289565 8 H 2.114411 1.078153 2.108505 3.264161 3.172700 9 H 3.245902 3.155788 3.426949 2.124361 1.078119 10 H 2.426436 3.134573 3.177195 2.620740 2.101035 11 H 2.538087 3.477378 4.074763 3.380601 2.152698 12 H 1.073706 2.145652 2.783727 3.672556 3.316391 13 H 3.385678 2.133268 1.073882 2.529853 3.455945 14 H 2.702357 2.123968 1.074412 2.423520 3.178212 15 H 3.620406 3.272698 2.362789 1.073870 2.124485 16 H 4.078169 3.317932 2.577099 1.074063 2.135413 6 7 8 9 10 6 C 0.000000 7 H 2.588592 0.000000 8 H 3.437790 2.385637 0.000000 9 H 2.115833 3.477720 3.201111 0.000000 10 H 1.075795 3.111268 4.000808 3.047735 0.000000 11 H 1.073181 2.571334 3.967407 2.486577 1.810052 12 H 2.382404 1.808212 3.056045 4.001808 2.206018 13 H 4.056817 4.230035 2.434149 3.911880 4.167046 14 H 3.227233 3.761540 3.054891 4.026093 2.909369 15 H 2.700607 4.544328 3.988002 3.055890 2.480179 16 H 3.364929 4.798764 3.545500 2.448488 3.687995 11 12 13 14 15 11 H 0.000000 12 H 2.797706 0.000000 13 H 5.005474 3.824353 0.000000 14 H 4.221030 2.639844 1.812091 0.000000 15 H 3.742848 3.730001 2.826118 2.166249 0.000000 16 H 4.272103 4.610853 2.535314 3.063702 1.803765 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 1.226401 -1.078095 0.059854 2 6 0 1.368841 0.218741 -0.402804 3 6 0 0.870531 1.303439 0.295535 4 6 0 -1.226978 1.065910 0.058185 5 6 0 -1.366546 -0.223229 -0.427245 6 6 0 -0.876361 -1.290677 0.300401 7 1 0 1.471850 -1.874880 -0.619068 8 1 0 1.579611 0.358443 -1.450885 9 1 0 -1.538911 -0.363325 -1.482236 10 1 0 -0.815714 -1.166867 1.367325 11 1 0 -0.993411 -2.305500 -0.028464 12 1 0 1.368674 -1.315369 1.097305 13 1 0 0.978574 2.294545 -0.103538 14 1 0 0.804743 1.249442 1.366571 15 1 0 -1.346333 1.242260 1.110731 16 1 0 -1.484414 1.904711 -0.561292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5517926 3.7903144 2.4166674 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 229.4256220772 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) = -231.599783849 A.U. after 15 cycles Convg = 0.8016D-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 -0.003802505 -0.000336469 0.001437105 2 6 0.006949785 0.003841296 -0.001686227 3 6 -0.005440180 0.003048260 -0.000203323 4 6 0.000519988 0.000638439 -0.000413809 5 6 0.000897688 -0.003658727 0.000217639 6 6 0.000174806 0.001049521 0.001391024 7 1 0.001250328 -0.000290641 -0.002951719 8 1 0.000341777 -0.003156352 0.000955879 9 1 0.001888013 0.000071338 -0.000572310 10 1 -0.001364560 -0.001781907 -0.001031915 11 1 -0.001616757 0.001045392 0.001552246 12 1 0.001506922 0.000206978 0.001988585 13 1 0.000342456 0.000637767 -0.000642950 14 1 -0.000115239 0.000943852 -0.000579379 15 1 -0.000548616 -0.001099868 0.000084879 16 1 -0.000983906 -0.001158879 0.000454276 ------------------------------------------------------------------- Cartesian Forces: Max 0.006949785 RMS 0.001987304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004572748 RMS 0.001085429 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 14 15 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20316 -0.00377 0.01458 0.01755 0.01955 Eigenvalues --- 0.02073 0.02182 0.02674 0.02785 0.03472 Eigenvalues --- 0.04212 0.04717 0.05115 0.05393 0.05580 Eigenvalues --- 0.05984 0.06256 0.06511 0.06955 0.07161 Eigenvalues --- 0.07654 0.08278 0.09598 0.11482 0.15100 Eigenvalues --- 0.15914 0.17947 0.28104 0.32348 0.33616 Eigenvalues --- 0.35024 0.35143 0.35230 0.35464 0.35762 Eigenvalues --- 0.35777 0.35922 0.35935 0.39836 0.43377 Eigenvalues --- 0.44055 0.682141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56999 -0.55953 0.23693 -0.23336 -0.23111 R12 D9 D25 D6 D1 1 0.22797 0.10797 -0.10442 0.10282 0.10220 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05505 0.23693 0.00209 -0.20316 2 R2 0.00409 -0.00293 -0.00367 -0.00377 3 R3 0.00300 -0.00419 -0.00229 0.01458 4 R4 -0.05318 -0.23336 0.00014 0.01755 5 R5 0.00000 0.00574 0.00045 0.01955 6 R6 0.58215 0.56999 0.00029 0.02073 7 R7 -0.00410 0.00243 -0.00086 0.02182 8 R8 -0.00301 0.00365 0.00043 0.02674 9 R9 -0.05388 -0.23111 0.00022 0.02785 10 R10 -0.00301 0.00439 0.00089 0.03472 11 R11 -0.00410 0.00231 -0.00118 0.04212 12 R12 0.05143 0.22797 0.00055 0.04717 13 R13 0.00000 -0.00282 0.00120 0.05115 14 R14 0.00300 -0.00382 -0.00119 0.05393 15 R15 0.00409 -0.00240 0.00068 0.05580 16 R16 -0.58184 -0.55953 -0.00038 0.05984 17 A1 -0.03498 -0.03483 -0.00014 0.06256 18 A2 -0.01010 -0.03038 0.00005 0.06511 19 A3 -0.02648 0.00753 -0.00001 0.06955 20 A4 -0.01525 -0.01382 -0.00025 0.07161 21 A5 0.00087 0.00802 0.00016 0.07654 22 A6 0.01431 0.00683 -0.00053 0.08278 23 A7 -0.10970 -0.09579 -0.00086 0.09598 24 A8 0.05248 0.03190 0.00006 0.11482 25 A9 0.01709 0.03131 -0.00064 0.15100 26 A10 -0.05374 -0.00301 0.00122 0.15914 27 A11 -0.00618 -0.01718 -0.00005 0.17947 28 A12 0.01220 -0.00718 0.00118 0.28104 29 A13 -0.10760 -0.08399 -0.00007 0.32348 30 A14 0.00601 -0.02245 0.00023 0.33616 31 A15 -0.03094 -0.01455 0.00004 0.35024 32 A16 0.00940 0.02888 0.00011 0.35143 33 A17 0.03434 0.03857 0.00003 0.35230 34 A18 0.02620 -0.00582 -0.00040 0.35464 35 A19 0.01537 0.01814 -0.00001 0.35762 36 A20 -0.00042 -0.00705 -0.00008 0.35777 37 A21 -0.01486 -0.00936 -0.00045 0.35922 38 A22 -0.01793 -0.02582 -0.00017 0.35935 39 A23 -0.05323 -0.03403 -0.00003 0.39836 40 A24 -0.01289 0.00850 0.00278 0.43377 41 A25 0.11016 0.09027 -0.00089 0.44055 42 A26 0.03516 0.01061 0.00775 0.68214 43 A27 -0.01044 0.00919 0.000001000.00000 44 A28 0.10825 0.08479 0.000001000.00000 45 A29 0.01053 0.01637 0.000001000.00000 46 A30 0.05006 0.00293 0.000001000.00000 47 D1 0.15720 0.10220 0.000001000.00000 48 D2 0.15451 0.09727 0.000001000.00000 49 D3 0.00321 -0.01307 0.000001000.00000 50 D4 0.00052 -0.01800 0.000001000.00000 51 D5 0.05245 0.04736 0.000001000.00000 52 D6 0.17107 0.10282 0.000001000.00000 53 D7 -0.01558 -0.02083 0.000001000.00000 54 D8 0.05264 0.05252 0.000001000.00000 55 D9 0.17125 0.10797 0.000001000.00000 56 D10 -0.01540 -0.01567 0.000001000.00000 57 D11 -0.01228 -0.00976 0.000001000.00000 58 D12 -0.01398 0.00373 0.000001000.00000 59 D13 0.01184 -0.00864 0.000001000.00000 60 D14 -0.01279 -0.00903 0.000001000.00000 61 D15 -0.01450 0.00446 0.000001000.00000 62 D16 0.01132 -0.00791 0.000001000.00000 63 D17 -0.00854 -0.02025 0.000001000.00000 64 D18 -0.01025 -0.00676 0.000001000.00000 65 D19 0.01557 -0.01913 0.000001000.00000 66 D20 -0.05843 -0.04072 0.000001000.00000 67 D21 -0.05558 -0.04405 0.000001000.00000 68 D22 -0.00521 0.02619 0.000001000.00000 69 D23 -0.00236 0.02287 0.000001000.00000 70 D24 -0.15930 -0.10110 0.000001000.00000 71 D25 -0.15645 -0.10442 0.000001000.00000 72 D26 0.01342 0.00951 0.000001000.00000 73 D27 -0.17257 -0.09961 0.000001000.00000 74 D28 0.01349 0.01325 0.000001000.00000 75 D29 -0.17250 -0.09588 0.000001000.00000 76 D30 0.05817 0.04621 0.000001000.00000 77 D31 0.05549 0.04128 0.000001000.00000 78 D32 0.00988 0.00632 0.000001000.00000 79 D33 0.00731 0.01430 0.000001000.00000 80 D34 0.01169 0.00178 0.000001000.00000 81 D35 -0.01323 0.00210 0.000001000.00000 82 D36 -0.01581 0.01008 0.000001000.00000 83 D37 -0.01143 -0.00245 0.000001000.00000 84 D38 0.01293 -0.00913 0.000001000.00000 85 D39 0.01036 -0.00116 0.000001000.00000 86 D40 0.01474 -0.01368 0.000001000.00000 87 D41 -0.05306 -0.04840 0.000001000.00000 88 D42 -0.05299 -0.04467 0.000001000.00000 RFO step: Lambda0=2.153278177D-05 Lambda=-6.16063533D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12475063 RMS(Int)= 0.00917995 Iteration 2 RMS(Cart)= 0.01000949 RMS(Int)= 0.00185658 Iteration 3 RMS(Cart)= 0.00006777 RMS(Int)= 0.00185525 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00185525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61584 0.00093 0.00000 0.01616 0.01575 2.63159 R2 2.03183 -0.00002 0.00000 -0.00423 -0.00423 2.02760 R3 2.02901 -0.00028 0.00000 -0.00027 -0.00027 2.02874 R4 2.61340 -0.00457 0.00000 -0.03614 -0.03515 2.57826 R5 2.03741 -0.00166 0.00000 -0.00799 -0.00799 2.02943 R6 4.01419 0.00366 0.00000 0.07502 0.07472 4.08891 R7 2.02934 0.00001 0.00000 0.00002 0.00002 2.02936 R8 2.03035 -0.00026 0.00000 -0.00207 -0.00207 2.02827 R9 2.61644 -0.00047 0.00000 0.01948 0.01845 2.63488 R10 2.02932 -0.00012 0.00000 0.00192 0.00192 2.03124 R11 2.02968 0.00005 0.00000 -0.00235 -0.00235 2.02733 R12 2.61110 -0.00196 0.00000 -0.03793 -0.03721 2.57389 R13 2.03735 -0.00192 0.00000 -0.00818 -0.00818 2.02917 R14 2.03296 -0.00040 0.00000 -0.00803 -0.00803 2.02492 R15 2.02802 0.00008 0.00000 -0.00142 -0.00142 2.02660 R16 4.01968 0.00132 0.00000 0.05697 0.05712 4.07680 A1 2.04849 0.00053 0.00000 0.03638 0.03723 2.08572 A2 2.11337 -0.00058 0.00000 -0.04717 -0.04744 2.06593 A3 1.99995 -0.00014 0.00000 0.01117 0.01185 2.01180 A4 2.12817 0.00181 0.00000 0.01010 0.00902 2.13719 A5 2.05604 -0.00151 0.00000 -0.01918 -0.01921 2.03682 A6 2.04844 -0.00065 0.00000 0.01156 0.01227 2.06071 A7 1.78408 0.00013 0.00000 -0.00903 -0.01323 1.77084 A8 2.09436 0.00023 0.00000 -0.01455 -0.01529 2.07907 A9 2.07833 -0.00079 0.00000 0.00087 0.00173 2.08006 A10 1.73252 0.00110 0.00000 -0.02212 -0.01951 1.71301 A11 1.61611 -0.00003 0.00000 0.06673 0.06667 1.68278 A12 2.00754 -0.00003 0.00000 -0.00158 -0.00177 2.00577 A13 1.81607 -0.00011 0.00000 -0.02789 -0.03478 1.78129 A14 1.55266 0.00084 0.00000 0.16051 0.16415 1.71681 A15 1.78625 0.00087 0.00000 -0.02696 -0.02524 1.76101 A16 2.07755 -0.00002 0.00000 -0.06819 -0.06964 2.00790 A17 2.09528 -0.00110 0.00000 -0.01380 -0.01381 2.08147 A18 1.99371 0.00040 0.00000 0.03412 0.03093 2.02464 A19 2.09313 0.00131 0.00000 -0.00296 -0.00645 2.08668 A20 2.07166 -0.00143 0.00000 -0.02410 -0.02315 2.04851 A21 2.06196 -0.00009 0.00000 0.01868 0.02033 2.08228 A22 2.04133 0.00018 0.00000 0.03277 0.03237 2.07370 A23 2.12994 -0.00058 0.00000 0.01948 0.01333 2.14327 A24 2.00302 0.00007 0.00000 0.00530 0.00404 2.00706 A25 1.80611 0.00014 0.00000 0.00317 -0.00180 1.80431 A26 1.79570 0.00020 0.00000 -0.06376 -0.06145 1.73426 A27 1.57043 -0.00007 0.00000 0.05518 0.05787 1.62830 A28 1.78640 0.00038 0.00000 -0.03461 -0.03778 1.74862 A29 1.61573 -0.00013 0.00000 0.03147 0.03170 1.64743 A30 1.73926 0.00043 0.00000 -0.10873 -0.10608 1.63318 D1 2.94526 0.00048 0.00000 0.05892 0.05744 3.00269 D2 0.14885 0.00178 0.00000 0.04871 0.04841 0.19726 D3 -0.73331 0.00007 0.00000 0.06405 0.06466 -0.66865 D4 2.75347 0.00137 0.00000 0.05383 0.05564 2.80911 D5 -1.22519 0.00184 0.00000 0.05091 0.05375 -1.17144 D6 -3.11672 0.00031 0.00000 0.09035 0.09225 -3.02447 D7 0.51997 0.00163 0.00000 0.12499 0.12569 0.64566 D8 1.57264 0.00038 0.00000 0.05531 0.05700 1.62964 D9 -0.31889 -0.00115 0.00000 0.09476 0.09550 -0.22339 D10 -2.96538 0.00017 0.00000 0.12939 0.12893 -2.83645 D11 0.23333 -0.00113 0.00000 -0.18189 -0.18044 0.05289 D12 2.32295 -0.00092 0.00000 -0.21147 -0.21116 2.11179 D13 -1.96014 -0.00025 0.00000 -0.14130 -0.14027 -2.10041 D14 2.39089 -0.00043 0.00000 -0.20880 -0.20781 2.18308 D15 -1.80268 -0.00023 0.00000 -0.23839 -0.23852 -2.04121 D16 0.19741 0.00045 0.00000 -0.16822 -0.16763 0.02978 D17 -1.86988 -0.00032 0.00000 -0.19972 -0.19885 -2.06873 D18 0.21973 -0.00012 0.00000 -0.22930 -0.22956 -0.00983 D19 2.21983 0.00056 0.00000 -0.15913 -0.15867 2.06116 D20 1.01455 -0.00003 0.00000 0.18929 0.18815 1.20269 D21 -1.76610 0.00064 0.00000 0.21126 0.21101 -1.55509 D22 -0.67409 -0.00096 0.00000 0.03684 0.03877 -0.63533 D23 2.82844 -0.00029 0.00000 0.05881 0.06163 2.89007 D24 2.99623 0.00041 0.00000 0.12720 0.12557 3.12180 D25 0.21558 0.00108 0.00000 0.14917 0.14843 0.36401 D26 0.47562 0.00162 0.00000 0.00639 0.00705 0.48267 D27 3.10707 0.00095 0.00000 0.13330 0.13605 -3.04006 D28 -3.02494 0.00068 0.00000 -0.02415 -0.02522 -3.05017 D29 -0.39349 0.00001 0.00000 0.10276 0.10378 -0.28971 D30 0.98211 -0.00012 0.00000 0.11748 0.11689 1.09900 D31 -1.81429 0.00118 0.00000 0.10727 0.10786 -1.70643 D32 0.27918 -0.00053 0.00000 -0.13581 -0.13720 0.14198 D33 -1.78593 -0.00075 0.00000 -0.17255 -0.17220 -1.95812 D34 2.47866 -0.00086 0.00000 -0.17028 -0.16825 2.31042 D35 -1.86184 -0.00128 0.00000 -0.15014 -0.15207 -2.01391 D36 2.35624 -0.00150 0.00000 -0.18688 -0.18706 2.16917 D37 0.33764 -0.00160 0.00000 -0.18461 -0.18311 0.15453 D38 2.40963 -0.00114 0.00000 -0.16875 -0.16990 2.23973 D39 0.34452 -0.00136 0.00000 -0.20549 -0.20489 0.13963 D40 -1.67407 -0.00146 0.00000 -0.20322 -0.20094 -1.87502 D41 -1.25890 0.00151 0.00000 -0.02114 -0.01799 -1.27689 D42 1.52372 0.00056 0.00000 -0.05168 -0.05026 1.47346 Item Value Threshold Converged? Maximum Force 0.004573 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.486520 0.001800 NO RMS Displacement 0.127335 0.001200 NO Predicted change in Energy=-5.624227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146633 -0.572913 0.236169 2 6 0 0.091361 0.342740 1.258034 3 6 0 1.212371 0.298308 2.034452 4 6 0 0.907801 -1.546009 3.124217 5 6 0 -0.279140 -2.020737 2.567502 6 6 0 -0.288762 -2.457073 1.277275 7 1 0 -1.097924 -0.575445 -0.260092 8 1 0 -0.758913 0.884031 1.628653 9 1 0 -1.198958 -1.704053 3.022115 10 1 0 0.615597 -2.850661 0.858432 11 1 0 -1.187358 -2.746865 0.768694 12 1 0 0.683611 -0.895923 -0.362915 13 1 0 1.291977 0.960881 2.875822 14 1 0 2.147797 0.020451 1.587482 15 1 0 1.796472 -2.062272 2.809387 16 1 0 0.905874 -1.186422 4.134976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392577 0.000000 3 C 2.416555 1.364355 0.000000 4 C 3.224836 2.777875 2.163760 0.000000 5 C 2.747519 2.727270 2.808329 1.394319 0.000000 6 C 2.157350 2.825565 3.227823 2.381805 1.362045 7 H 1.072957 2.135924 3.371327 4.051972 3.279415 8 H 2.106320 1.073927 2.096117 3.304504 3.090194 9 H 3.185649 2.994373 3.286250 2.115145 1.073792 10 H 2.481197 3.260723 3.413966 2.630832 2.100059 11 H 2.468352 3.379385 4.078471 3.373461 2.141923 12 H 1.073565 2.124270 2.730045 3.554288 3.283205 13 H 3.374891 2.107324 1.073891 2.548291 3.384304 14 H 2.728101 2.107448 1.073316 2.520504 3.319172 15 H 3.551802 3.331394 2.552261 1.074886 2.090071 16 H 4.084711 3.358357 2.590475 1.072819 2.134787 6 7 8 9 10 6 C 0.000000 7 H 2.561008 0.000000 8 H 3.392268 2.410883 0.000000 9 H 2.107122 3.472298 2.972130 0.000000 10 H 1.071544 3.060042 4.053448 3.047761 0.000000 11 H 1.072431 2.404468 3.755863 2.483042 1.808169 12 H 2.464330 1.813048 3.035697 3.956712 2.305931 13 H 4.091026 4.231534 2.401559 3.650758 4.365226 14 H 3.488721 3.781974 3.032561 4.029002 3.335031 15 H 2.617525 4.473241 4.074903 3.024265 2.412933 16 H 3.347860 4.868791 3.652390 2.436539 3.686420 11 12 13 14 15 11 H 0.000000 12 H 2.864795 0.000000 13 H 4.932999 3.782492 0.000000 14 H 4.410410 2.605309 1.810153 0.000000 15 H 3.679176 3.558418 3.065678 2.440127 0.000000 16 H 4.260101 4.512740 2.519019 3.080363 1.821391 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 -0.988072 1.270743 0.143613 2 6 0 -1.377579 0.048699 -0.398755 3 6 0 -1.145847 -1.139061 0.231316 4 6 0 1.012850 -1.258264 0.143722 5 6 0 1.347422 -0.045613 -0.457664 6 6 0 1.162220 1.117407 0.226625 7 1 0 -1.076878 2.162824 -0.445913 8 1 0 -1.576791 0.030588 -1.453889 9 1 0 1.393881 -0.022699 -1.530206 10 1 0 1.201856 1.098616 1.297271 11 1 0 1.315185 2.082348 -0.215640 12 1 0 -1.080905 1.411032 1.203916 13 1 0 -1.369839 -2.055371 -0.281954 14 1 0 -1.225419 -1.188470 1.300537 15 1 0 1.209451 -1.312308 1.199093 16 1 0 1.143493 -2.170018 -0.406350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5565656 3.7651814 2.4041543 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 229.2870300704 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) = -231.597378554 A.U. after 14 cycles Convg = 0.5255D-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 0.006130876 0.013388549 0.006835902 2 6 -0.017350535 -0.003818162 -0.024665248 3 6 0.010609679 -0.002713126 0.013889356 4 6 -0.009923481 -0.006878426 -0.003361836 5 6 0.010060506 0.003336308 0.015206162 6 6 -0.006464746 0.003744657 -0.014940655 7 1 0.000518288 0.002360889 -0.001808470 8 1 -0.002206177 -0.001924534 0.004019528 9 1 -0.002511825 -0.001944603 -0.000549765 10 1 0.001714425 -0.000924249 -0.001417425 11 1 -0.001507729 -0.004707923 0.004901495 12 1 0.000246547 -0.005164342 0.000845996 13 1 0.002000394 0.002072622 -0.001601559 14 1 0.001250664 -0.006049548 0.002559803 15 1 0.005668688 0.007815541 0.000056879 16 1 0.001764425 0.001406347 0.000029836 ------------------------------------------------------------------- Cartesian Forces: Max 0.024665248 RMS 0.007302881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018486506 RMS 0.003690799 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 --- -0.20526 0.00240 0.01245 0.01788 0.01961 Eigenvalues --- 0.02070 0.02192 0.02728 0.02775 0.03609 Eigenvalues --- 0.04350 0.04969 0.05274 0.05590 0.05898 Eigenvalues --- 0.06166 0.06342 0.06700 0.06970 0.07420 Eigenvalues --- 0.07734 0.08525 0.09910 0.11427 0.15148 Eigenvalues --- 0.16482 0.18126 0.28282 0.32630 0.33633 Eigenvalues --- 0.35025 0.35145 0.35234 0.35475 0.35762 Eigenvalues --- 0.35779 0.35933 0.35938 0.40209 0.43647 Eigenvalues --- 0.44632 0.683851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.55968 -0.55910 -0.23994 0.23485 0.23076 R12 D25 D24 D27 D9 1 -0.22495 0.11067 0.10940 0.10920 -0.10696 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05513 -0.23994 0.00705 -0.20526 2 R2 0.00394 0.00285 0.00011 0.00240 3 R3 0.00286 0.00429 -0.00293 0.01245 4 R4 -0.05537 0.23485 -0.00169 0.01788 5 R5 -0.00013 -0.00640 -0.00033 0.01961 6 R6 0.57886 -0.55910 -0.00025 0.02070 7 R7 -0.00423 -0.00247 0.00139 0.02192 8 R8 -0.00315 -0.00327 -0.00059 0.02728 9 R9 -0.05229 0.23076 -0.00126 0.02775 10 R10 -0.00313 -0.00405 -0.00123 0.03609 11 R11 -0.00424 -0.00207 -0.00069 0.04350 12 R12 0.05074 -0.22495 0.00132 0.04969 13 R13 -0.00013 0.00291 0.00073 0.05274 14 R14 0.00284 0.00394 0.00142 0.05590 15 R15 0.00394 0.00228 -0.00388 0.05898 16 R16 -0.58286 0.55968 -0.00264 0.06166 17 A1 -0.03592 0.03626 -0.00148 0.06342 18 A2 -0.00902 0.03146 -0.00805 0.06700 19 A3 -0.02719 -0.00810 0.00092 0.06970 20 A4 -0.00398 0.00686 -0.00562 0.07420 21 A5 -0.00538 -0.00429 -0.00366 0.07734 22 A6 0.00905 -0.00328 0.00955 0.08525 23 A7 -0.10910 0.09526 -0.00909 0.09910 24 A8 0.04844 -0.02918 -0.00007 0.11427 25 A9 0.02482 -0.03797 -0.00338 0.15148 26 A10 -0.05430 0.00588 0.00840 0.16482 27 A11 -0.00801 0.01900 0.00018 0.18126 28 A12 0.01498 0.00516 -0.00506 0.28282 29 A13 -0.10701 0.08762 0.00838 0.32630 30 A14 0.00076 0.03561 0.00168 0.33633 31 A15 -0.03289 0.01686 -0.00029 0.35025 32 A16 0.01735 -0.04164 0.00018 0.35145 33 A17 0.03491 -0.04299 0.00017 0.35234 34 A18 0.03265 0.00071 -0.00181 0.35475 35 A19 0.00359 -0.01022 -0.00009 0.35762 36 A20 0.00644 0.00265 0.00003 0.35779 37 A21 -0.01044 0.00657 0.00171 0.35933 38 A22 -0.01869 0.02648 0.00166 0.35938 39 A23 -0.03389 0.02452 -0.00148 0.40209 40 A24 -0.00792 -0.01264 -0.01272 0.43647 41 A25 0.11502 -0.09976 0.02042 0.44632 42 A26 0.03250 -0.00621 0.00692 0.68385 43 A27 -0.01083 -0.00931 0.000001000.00000 44 A28 0.10713 -0.08061 0.000001000.00000 45 A29 0.00933 -0.01739 0.000001000.00000 46 A30 0.04554 -0.00585 0.000001000.00000 47 D1 0.15552 -0.10055 0.000001000.00000 48 D2 0.15485 -0.09739 0.000001000.00000 49 D3 0.00045 0.01855 0.000001000.00000 50 D4 -0.00023 0.02171 0.000001000.00000 51 D5 0.05776 -0.04655 0.000001000.00000 52 D6 0.17477 -0.10362 0.000001000.00000 53 D7 -0.01154 0.02264 0.000001000.00000 54 D8 0.05577 -0.04990 0.000001000.00000 55 D9 0.17278 -0.10696 0.000001000.00000 56 D10 -0.01353 0.01929 0.000001000.00000 57 D11 -0.00487 -0.00541 0.000001000.00000 58 D12 -0.01620 -0.01364 0.000001000.00000 59 D13 0.00947 0.00238 0.000001000.00000 60 D14 -0.00355 -0.00629 0.000001000.00000 61 D15 -0.01488 -0.01452 0.000001000.00000 62 D16 0.01079 0.00150 0.000001000.00000 63 D17 -0.00054 0.00427 0.000001000.00000 64 D18 -0.01186 -0.00396 0.000001000.00000 65 D19 0.01381 0.01206 0.000001000.00000 66 D20 -0.06230 0.04825 0.000001000.00000 67 D21 -0.05882 0.04953 0.000001000.00000 68 D22 -0.01113 -0.02599 0.000001000.00000 69 D23 -0.00765 -0.02471 0.000001000.00000 70 D24 -0.15962 0.10940 0.000001000.00000 71 D25 -0.15614 0.11067 0.000001000.00000 72 D26 0.01338 -0.00692 0.000001000.00000 73 D27 -0.17550 0.10920 0.000001000.00000 74 D28 0.01362 -0.00918 0.000001000.00000 75 D29 -0.17526 0.10695 0.000001000.00000 76 D30 0.05319 -0.04117 0.000001000.00000 77 D31 0.05252 -0.03802 0.000001000.00000 78 D32 0.00384 -0.00513 0.000001000.00000 79 D33 0.00002 -0.01248 0.000001000.00000 80 D34 0.00180 0.00278 0.000001000.00000 81 D35 -0.01080 -0.00665 0.000001000.00000 82 D36 -0.01462 -0.01400 0.000001000.00000 83 D37 -0.01284 0.00125 0.000001000.00000 84 D38 0.01461 0.00452 0.000001000.00000 85 D39 0.01079 -0.00283 0.000001000.00000 86 D40 0.01257 0.01243 0.000001000.00000 87 D41 -0.05590 0.05383 0.000001000.00000 88 D42 -0.05566 0.05157 0.000001000.00000 RFO step: Lambda0=2.417503320D-04 Lambda=-6.57712604D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04058971 RMS(Int)= 0.00136021 Iteration 2 RMS(Cart)= 0.00120095 RMS(Int)= 0.00053252 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00053252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63159 -0.01079 0.00000 -0.01973 -0.02000 2.61159 R2 2.02760 0.00037 0.00000 0.00228 0.00228 2.02987 R3 2.02874 0.00127 0.00000 0.00057 0.00057 2.02931 R4 2.57826 0.01849 0.00000 0.03587 0.03607 2.61433 R5 2.02943 0.00216 0.00000 0.01064 0.01064 2.04007 R6 4.08891 -0.00517 0.00000 -0.05928 -0.05926 4.02965 R7 2.02936 0.00017 0.00000 0.00052 0.00052 2.02988 R8 2.02827 0.00159 0.00000 0.00174 0.00174 2.03001 R9 2.63488 -0.00329 0.00000 -0.02215 -0.02231 2.61257 R10 2.03124 0.00092 0.00000 0.00074 0.00074 2.03199 R11 2.02733 0.00050 0.00000 0.00143 0.00143 2.02877 R12 2.57389 0.01137 0.00000 0.04157 0.04188 2.61577 R13 2.02917 0.00135 0.00000 0.01667 0.01667 2.04584 R14 2.02492 0.00234 0.00000 0.00603 0.00603 2.03095 R15 2.02660 0.00021 0.00000 0.00045 0.00045 2.02705 R16 4.07680 0.00376 0.00000 -0.06450 -0.06457 4.01223 A1 2.08572 -0.00304 0.00000 -0.02631 -0.02605 2.05967 A2 2.06593 0.00391 0.00000 0.03378 0.03351 2.09944 A3 2.01180 -0.00024 0.00000 -0.00279 -0.00261 2.00920 A4 2.13719 0.00150 0.00000 0.00076 0.00076 2.13794 A5 2.03682 0.00068 0.00000 0.01696 0.01680 2.05362 A6 2.06071 -0.00256 0.00000 -0.02121 -0.02111 2.03960 A7 1.77084 0.00239 0.00000 0.01641 0.01674 1.78759 A8 2.07907 -0.00005 0.00000 -0.01315 -0.01361 2.06546 A9 2.08006 0.00102 0.00000 0.02832 0.02855 2.10860 A10 1.71301 0.00118 0.00000 0.01064 0.01088 1.72390 A11 1.68278 -0.00519 0.00000 -0.05667 -0.05683 1.62596 A12 2.00577 -0.00023 0.00000 -0.00084 -0.00101 2.00476 A13 1.78129 0.00132 0.00000 0.01355 0.01342 1.79471 A14 1.71681 -0.00863 0.00000 -0.09278 -0.09217 1.62464 A15 1.76101 0.00138 0.00000 0.00122 0.00069 1.76170 A16 2.00790 0.00564 0.00000 0.03893 0.03800 2.04590 A17 2.08147 -0.00081 0.00000 0.02560 0.02515 2.10662 A18 2.02464 -0.00144 0.00000 -0.02015 -0.02231 2.00233 A19 2.08668 0.00275 0.00000 -0.00912 -0.00915 2.07753 A20 2.04851 0.00130 0.00000 0.03006 0.02996 2.07847 A21 2.08228 -0.00414 0.00000 -0.01643 -0.01634 2.06595 A22 2.07370 -0.00082 0.00000 -0.01744 -0.01735 2.05636 A23 2.14327 -0.00129 0.00000 -0.00856 -0.01153 2.13174 A24 2.00706 0.00063 0.00000 0.00174 0.00187 2.00893 A25 1.80431 0.00023 0.00000 -0.00587 -0.00620 1.79812 A26 1.73426 0.00412 0.00000 0.02729 0.02733 1.76158 A27 1.62830 -0.00557 0.00000 -0.02952 -0.02890 1.59940 A28 1.74862 0.00149 0.00000 0.03770 0.03793 1.78655 A29 1.64743 -0.00257 0.00000 -0.03601 -0.03591 1.61152 A30 1.63318 0.00503 0.00000 0.06216 0.06213 1.69531 D1 3.00269 -0.00055 0.00000 -0.00994 -0.00996 2.99273 D2 0.19726 0.00123 0.00000 0.00566 0.00575 0.20302 D3 -0.66865 0.00069 0.00000 -0.00103 -0.00080 -0.66944 D4 2.80911 0.00247 0.00000 0.01456 0.01492 2.82402 D5 -1.17144 0.00143 0.00000 0.00326 0.00354 -1.16790 D6 -3.02447 -0.00150 0.00000 -0.01513 -0.01496 -3.03944 D7 0.64566 -0.00293 0.00000 -0.04441 -0.04436 0.60130 D8 1.62964 0.00024 0.00000 -0.00552 -0.00517 1.62447 D9 -0.22339 -0.00269 0.00000 -0.02391 -0.02368 -0.24707 D10 -2.83645 -0.00412 0.00000 -0.05319 -0.05307 -2.88952 D11 0.05289 -0.00165 0.00000 0.00368 0.00387 0.05676 D12 2.11179 0.00194 0.00000 0.01905 0.01881 2.13060 D13 -2.10041 -0.00178 0.00000 -0.02967 -0.02908 -2.12948 D14 2.18308 -0.00061 0.00000 -0.00194 -0.00180 2.18128 D15 -2.04121 0.00298 0.00000 0.01343 0.01314 -2.02807 D16 0.02978 -0.00074 0.00000 -0.03529 -0.03474 -0.00496 D17 -2.06873 -0.00174 0.00000 -0.01293 -0.01277 -2.08150 D18 -0.00983 0.00185 0.00000 0.00245 0.00217 -0.00766 D19 2.06116 -0.00187 0.00000 -0.04628 -0.04571 2.01545 D20 1.20269 -0.00523 0.00000 -0.05591 -0.05576 1.14693 D21 -1.55509 -0.00405 0.00000 -0.06504 -0.06507 -1.62017 D22 -0.63533 0.00208 0.00000 0.03055 0.03127 -0.60405 D23 2.89007 0.00325 0.00000 0.02142 0.02197 2.91204 D24 3.12180 -0.00300 0.00000 -0.03426 -0.03415 3.08765 D25 0.36401 -0.00183 0.00000 -0.04338 -0.04346 0.32055 D26 0.48267 0.00093 0.00000 0.00335 0.00338 0.48604 D27 -3.04006 -0.00351 0.00000 -0.07147 -0.07098 -3.11104 D28 -3.05017 0.00096 0.00000 0.02289 0.02281 -3.02736 D29 -0.28971 -0.00348 0.00000 -0.05192 -0.05155 -0.34126 D30 1.09900 -0.00443 0.00000 -0.02782 -0.02772 1.07128 D31 -1.70643 -0.00265 0.00000 -0.01223 -0.01200 -1.71843 D32 0.14198 -0.00321 0.00000 0.00428 0.00355 0.14554 D33 -1.95812 -0.00200 0.00000 0.02411 0.02409 -1.93404 D34 2.31042 -0.00294 0.00000 0.01903 0.02010 2.33052 D35 -2.01391 -0.00161 0.00000 0.02421 0.02341 -1.99050 D36 2.16917 -0.00040 0.00000 0.04405 0.04394 2.21312 D37 0.15453 -0.00135 0.00000 0.03896 0.03996 0.19449 D38 2.23973 -0.00078 0.00000 0.02937 0.02874 2.26848 D39 0.13963 0.00042 0.00000 0.04920 0.04928 0.18890 D40 -1.87502 -0.00052 0.00000 0.04412 0.04529 -1.82973 D41 -1.27689 0.00330 0.00000 0.02836 0.02863 -1.24826 D42 1.47346 0.00333 0.00000 0.04790 0.04806 1.52152 Item Value Threshold Converged? Maximum Force 0.018487 0.000450 NO RMS Force 0.003691 0.000300 NO Maximum Displacement 0.169446 0.001800 NO RMS Displacement 0.040620 0.001200 NO Predicted change in Energy=-3.447409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150402 -0.572855 0.223804 2 6 0 0.092405 0.334786 1.237280 3 6 0 1.216099 0.267849 2.041488 4 6 0 0.893245 -1.536270 3.131466 5 6 0 -0.280879 -2.019498 2.584416 6 6 0 -0.289482 -2.420941 1.259730 7 1 0 -1.106825 -0.540333 -0.264069 8 1 0 -0.746487 0.898107 1.617240 9 1 0 -1.223655 -1.761499 3.049887 10 1 0 0.632428 -2.777217 0.837593 11 1 0 -1.178707 -2.777505 0.777280 12 1 0 0.657982 -0.937767 -0.381623 13 1 0 1.291949 0.948069 2.869366 14 1 0 2.156385 -0.069216 1.646226 15 1 0 1.812864 -1.976021 2.789199 16 1 0 0.918254 -1.171648 4.140919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381991 0.000000 3 C 2.424475 1.383444 0.000000 4 C 3.236026 2.780312 2.132400 0.000000 5 C 2.771694 2.738023 2.787054 1.382512 0.000000 6 C 2.123183 2.782152 3.179231 2.384299 1.384205 7 H 1.074162 2.111406 3.371161 4.064705 3.314209 8 H 2.112039 1.079556 2.104508 3.302695 3.108800 9 H 3.248305 3.067893 3.329792 2.130410 1.082613 10 H 2.418423 3.183698 3.326027 2.621036 2.111790 11 H 2.494840 3.393182 4.075230 3.372809 2.155554 12 H 1.073865 2.135442 2.763416 3.571463 3.293780 13 H 3.375290 2.116300 1.074167 2.529743 3.370673 14 H 2.756484 2.142538 1.074236 2.440022 3.259456 15 H 3.522008 3.272348 2.439294 1.075280 2.104183 16 H 4.104189 3.373795 2.562904 1.073578 2.139970 6 7 8 9 10 6 C 0.000000 7 H 2.554740 0.000000 8 H 3.369383 2.395470 0.000000 9 H 2.124194 3.533722 3.058377 0.000000 10 H 1.074733 3.040116 4.002157 3.061203 0.000000 11 H 1.072668 2.468706 3.795059 2.489785 1.812139 12 H 2.406560 1.812820 3.055883 3.999293 2.206969 13 H 4.054883 4.217567 2.392810 3.701703 4.294278 14 H 3.415005 3.810475 3.059938 4.032214 3.210857 15 H 2.637629 4.461864 4.022982 3.055229 2.417459 16 H 3.364611 4.889113 3.663906 2.475086 3.683953 11 12 13 14 15 11 H 0.000000 12 H 2.846246 0.000000 13 H 4.935673 3.811460 0.000000 14 H 4.383233 2.666789 1.810577 0.000000 15 H 3.693195 3.530699 2.971209 2.249511 0.000000 16 H 4.276692 4.536059 2.499939 2.995299 1.809556 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 1.172733 -1.117929 0.135945 2 6 0 1.368338 0.140492 -0.400727 3 6 0 0.935141 1.293041 0.230059 4 6 0 -1.186208 1.097305 0.136803 5 6 0 -1.354534 -0.142756 -0.450781 6 6 0 -0.942510 -1.272483 0.234767 7 1 0 1.410881 -1.969202 -0.474337 8 1 0 1.564800 0.208623 -1.460067 9 1 0 -1.464747 -0.205105 -1.525963 10 1 0 -0.939063 -1.234037 1.308807 11 1 0 -1.023973 -2.256183 -0.185132 12 1 0 1.264534 -1.275702 1.194182 13 1 0 1.036419 2.227647 -0.289642 14 1 0 0.940549 1.369155 1.301581 15 1 0 -1.296614 1.154574 1.204866 16 1 0 -1.450545 1.994214 -0.390692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5391293 3.8142669 2.4183813 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 229.5123843921 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) = -231.600681119 A.U. after 14 cycles Convg = 0.9378D-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 -0.002212591 0.002444831 0.001776880 2 6 0.006289092 0.005173444 -0.002856544 3 6 -0.005174922 0.002437895 0.003399636 4 6 -0.001340020 -0.001080829 0.000553852 5 6 -0.000820823 -0.006265749 -0.002595564 6 6 -0.002874129 0.005099000 0.001262423 7 1 0.001251159 0.000323662 -0.002953003 8 1 0.000755290 -0.003882165 0.000361748 9 1 0.004903681 -0.002125597 -0.001531713 10 1 -0.001107344 -0.002406845 0.000291872 11 1 -0.001125633 -0.001995321 0.003067550 12 1 0.000598839 -0.000456267 0.001213185 13 1 0.002385114 0.001600086 -0.001301664 14 1 -0.001369652 -0.001439290 -0.001223329 15 1 0.000871364 0.002365468 0.000540320 16 1 -0.001029423 0.000207677 -0.000005649 ------------------------------------------------------------------- Cartesian Forces: Max 0.006289092 RMS 0.002592434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005435402 RMS 0.001612256 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 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 --- -0.20426 0.00342 0.01241 0.01745 0.01953 Eigenvalues --- 0.02104 0.02250 0.02702 0.02992 0.03608 Eigenvalues --- 0.04442 0.05034 0.05251 0.05544 0.05842 Eigenvalues --- 0.06151 0.06268 0.06650 0.06987 0.07465 Eigenvalues --- 0.07705 0.08491 0.09898 0.11432 0.14965 Eigenvalues --- 0.16600 0.18102 0.28211 0.32634 0.33677 Eigenvalues --- 0.35025 0.35145 0.35233 0.35476 0.35762 Eigenvalues --- 0.35778 0.35934 0.35945 0.40163 0.43999 Eigenvalues --- 0.44876 0.680901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56447 -0.55862 0.24030 -0.23572 -0.22970 R12 D25 D24 D9 D27 1 0.22365 -0.11040 -0.10910 0.10720 -0.10495 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05476 0.24030 -0.00102 -0.20426 2 R2 0.00410 -0.00286 0.00011 0.00342 3 R3 0.00301 -0.00422 0.00204 0.01241 4 R4 -0.05496 -0.23572 -0.00043 0.01745 5 R5 0.00000 0.00604 -0.00034 0.01953 6 R6 0.58183 0.56447 -0.00004 0.02104 7 R7 -0.00408 0.00250 0.00028 0.02250 8 R8 -0.00300 0.00322 -0.00037 0.02702 9 R9 -0.05180 -0.22970 -0.00063 0.02992 10 R10 -0.00300 0.00392 0.00005 0.03608 11 R11 -0.00408 0.00202 0.00041 0.04442 12 R12 0.05149 0.22365 0.00057 0.05034 13 R13 0.00000 -0.00488 -0.00031 0.05251 14 R14 0.00301 -0.00409 0.00105 0.05544 15 R15 0.00410 -0.00227 -0.00097 0.05842 16 R16 -0.58130 -0.55862 -0.00021 0.06151 17 A1 -0.03564 -0.03505 -0.00050 0.06268 18 A2 -0.00780 -0.03113 -0.00077 0.06650 19 A3 -0.02656 0.00814 -0.00073 0.06987 20 A4 -0.00633 -0.00866 0.00003 0.07465 21 A5 -0.00364 0.00464 -0.00146 0.07705 22 A6 0.00987 0.00476 0.00074 0.08491 23 A7 -0.11089 -0.09583 0.00022 0.09898 24 A8 0.04932 0.03050 -0.00025 0.11432 25 A9 0.02067 0.03283 -0.00045 0.14965 26 A10 -0.05443 -0.00660 0.00097 0.16600 27 A11 -0.00455 -0.01463 -0.00124 0.18102 28 A12 0.01226 -0.00623 -0.00053 0.28211 29 A13 -0.10746 -0.08604 -0.00079 0.32634 30 A14 0.00397 -0.02982 0.00156 0.33677 31 A15 -0.03091 -0.01696 -0.00001 0.35025 32 A16 0.01126 0.03434 0.00009 0.35145 33 A17 0.03411 0.04042 0.00026 0.35233 34 A18 0.02820 -0.00436 0.00025 0.35476 35 A19 0.00651 0.01287 0.00002 0.35762 36 A20 0.00484 -0.00540 -0.00005 0.35778 37 A21 -0.01118 -0.00655 -0.00017 0.35934 38 A22 -0.01960 -0.02628 -0.00059 0.35945 39 A23 -0.04441 -0.03006 0.00163 0.40163 40 A24 -0.01025 0.01024 0.00347 0.43999 41 A25 0.11184 0.09774 -0.00173 0.44876 42 A26 0.03545 0.00798 0.01384 0.68090 43 A27 -0.01135 0.00828 0.000001000.00000 44 A28 0.10730 0.07989 0.000001000.00000 45 A29 0.01178 0.01952 0.000001000.00000 46 A30 0.04757 0.00542 0.000001000.00000 47 D1 0.15667 0.09975 0.000001000.00000 48 D2 0.15499 0.09625 0.000001000.00000 49 D3 0.00207 -0.01949 0.000001000.00000 50 D4 0.00039 -0.02299 0.000001000.00000 51 D5 0.05541 0.04725 0.000001000.00000 52 D6 0.17152 0.10373 0.000001000.00000 53 D7 -0.01537 -0.02175 0.000001000.00000 54 D8 0.05456 0.05072 0.000001000.00000 55 D9 0.17067 0.10720 0.000001000.00000 56 D10 -0.01622 -0.01828 0.000001000.00000 57 D11 -0.00628 0.00343 0.000001000.00000 58 D12 -0.01346 0.01451 0.000001000.00000 59 D13 0.01178 0.00023 0.000001000.00000 60 D14 -0.00791 0.00335 0.000001000.00000 61 D15 -0.01510 0.01444 0.000001000.00000 62 D16 0.01015 0.00015 0.000001000.00000 63 D17 -0.00369 -0.00680 0.000001000.00000 64 D18 -0.01088 0.00429 0.000001000.00000 65 D19 0.01437 -0.01000 0.000001000.00000 66 D20 -0.05835 -0.04459 0.000001000.00000 67 D21 -0.05646 -0.04588 0.000001000.00000 68 D22 -0.00601 0.02771 0.000001000.00000 69 D23 -0.00412 0.02641 0.000001000.00000 70 D24 -0.15892 -0.10910 0.000001000.00000 71 D25 -0.15703 -0.11040 0.000001000.00000 72 D26 0.01167 0.00734 0.000001000.00000 73 D27 -0.17584 -0.10495 0.000001000.00000 74 D28 0.01321 0.00884 0.000001000.00000 75 D29 -0.17431 -0.10346 0.000001000.00000 76 D30 0.05649 0.04186 0.000001000.00000 77 D31 0.05481 0.03837 0.000001000.00000 78 D32 0.00290 0.00449 0.000001000.00000 79 D33 0.00188 0.01291 0.000001000.00000 80 D34 0.00540 -0.00113 0.000001000.00000 81 D35 -0.01420 0.00293 0.000001000.00000 82 D36 -0.01521 0.01136 0.000001000.00000 83 D37 -0.01170 -0.00268 0.000001000.00000 84 D38 0.01119 -0.00832 0.000001000.00000 85 D39 0.01018 0.00011 0.000001000.00000 86 D40 0.01369 -0.01393 0.000001000.00000 87 D41 -0.05734 -0.05304 0.000001000.00000 88 D42 -0.05581 -0.05154 0.000001000.00000 RFO step: Lambda0=5.078239886D-06 Lambda=-8.08173842D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01644380 RMS(Int)= 0.00034295 Iteration 2 RMS(Cart)= 0.00030320 RMS(Int)= 0.00020618 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61159 0.00039 0.00000 0.00345 0.00339 2.61498 R2 2.02987 0.00024 0.00000 0.00090 0.00090 2.03077 R3 2.02931 -0.00008 0.00000 -0.00084 -0.00084 2.02847 R4 2.61433 -0.00310 0.00000 -0.00535 -0.00538 2.60895 R5 2.04007 -0.00249 0.00000 -0.00379 -0.00379 2.03628 R6 4.02965 0.00221 0.00000 -0.01636 -0.01635 4.01330 R7 2.02988 0.00018 0.00000 0.00077 0.00077 2.03066 R8 2.03001 -0.00030 0.00000 -0.00070 -0.00070 2.02932 R9 2.61257 0.00079 0.00000 0.00281 0.00285 2.61542 R10 2.03199 -0.00039 0.00000 -0.00150 -0.00150 2.03048 R11 2.02877 0.00004 0.00000 -0.00058 -0.00058 2.02819 R12 2.61577 -0.00441 0.00000 -0.00475 -0.00470 2.61107 R13 2.04584 -0.00544 0.00000 -0.01278 -0.01278 2.03306 R14 2.03095 -0.00027 0.00000 0.00037 0.00037 2.03132 R15 2.02705 0.00022 0.00000 0.00126 0.00126 2.02831 R16 4.01223 0.00411 0.00000 -0.01941 -0.01942 3.99281 A1 2.05967 0.00009 0.00000 0.00277 0.00272 2.06239 A2 2.09944 0.00004 0.00000 0.00967 0.00966 2.10911 A3 2.00920 -0.00042 0.00000 -0.00988 -0.00986 1.99934 A4 2.13794 0.00260 0.00000 0.00760 0.00766 2.14560 A5 2.05362 -0.00229 0.00000 -0.01149 -0.01154 2.04208 A6 2.03960 -0.00071 0.00000 0.00003 -0.00004 2.03956 A7 1.78759 0.00021 0.00000 -0.00131 -0.00134 1.78624 A8 2.06546 0.00034 0.00000 -0.00405 -0.00425 2.06122 A9 2.10860 -0.00093 0.00000 -0.00929 -0.00931 2.09929 A10 1.72390 0.00247 0.00000 0.02777 0.02779 1.75169 A11 1.62596 -0.00163 0.00000 0.00114 0.00114 1.62709 A12 2.00476 0.00009 0.00000 0.00054 0.00034 2.00510 A13 1.79471 0.00123 0.00000 0.01924 0.01921 1.81391 A14 1.62464 -0.00236 0.00000 -0.02785 -0.02785 1.59679 A15 1.76170 0.00028 0.00000 -0.01054 -0.01087 1.75083 A16 2.04590 0.00098 0.00000 -0.00193 -0.00183 2.04407 A17 2.10662 -0.00058 0.00000 0.01875 0.01876 2.12539 A18 2.00233 -0.00001 0.00000 -0.00881 -0.00912 1.99321 A19 2.07753 0.00260 0.00000 -0.00647 -0.00655 2.07098 A20 2.07847 -0.00214 0.00000 0.00048 0.00047 2.07894 A21 2.06595 -0.00068 0.00000 0.01022 0.01025 2.07620 A22 2.05636 -0.00034 0.00000 -0.02211 -0.02267 2.03369 A23 2.13174 -0.00140 0.00000 -0.00218 -0.00341 2.12833 A24 2.00893 0.00024 0.00000 -0.00561 -0.00651 2.00242 A25 1.79812 0.00040 0.00000 0.00133 0.00125 1.79936 A26 1.76158 0.00118 0.00000 -0.01569 -0.01565 1.74594 A27 1.59940 -0.00106 0.00000 0.00871 0.00867 1.60808 A28 1.78655 0.00049 0.00000 0.01745 0.01754 1.80409 A29 1.61152 -0.00068 0.00000 0.00973 0.00995 1.62147 A30 1.69531 0.00359 0.00000 0.03993 0.03976 1.73507 D1 2.99273 0.00040 0.00000 -0.02421 -0.02424 2.96850 D2 0.20302 0.00191 0.00000 -0.01142 -0.01145 0.19157 D3 -0.66944 -0.00033 0.00000 -0.02181 -0.02182 -0.69127 D4 2.82402 0.00118 0.00000 -0.00901 -0.00904 2.81499 D5 -1.16790 0.00298 0.00000 0.01190 0.01192 -1.15598 D6 -3.03944 -0.00026 0.00000 -0.01909 -0.01901 -3.05844 D7 0.60130 0.00081 0.00000 0.00923 0.00924 0.61054 D8 1.62447 0.00118 0.00000 -0.00299 -0.00303 1.62144 D9 -0.24707 -0.00206 0.00000 -0.03398 -0.03395 -0.28102 D10 -2.88952 -0.00099 0.00000 -0.00566 -0.00570 -2.89522 D11 0.05676 -0.00049 0.00000 -0.00392 -0.00384 0.05291 D12 2.13060 0.00008 0.00000 -0.01040 -0.01053 2.12007 D13 -2.12948 -0.00046 0.00000 -0.02781 -0.02766 -2.15715 D14 2.18128 0.00082 0.00000 0.00117 0.00123 2.18251 D15 -2.02807 0.00138 0.00000 -0.00531 -0.00546 -2.03353 D16 -0.00496 0.00085 0.00000 -0.02272 -0.02259 -0.02756 D17 -2.08150 0.00092 0.00000 0.00572 0.00582 -2.07568 D18 -0.00766 0.00149 0.00000 -0.00076 -0.00087 -0.00853 D19 2.01545 0.00095 0.00000 -0.01817 -0.01800 1.99744 D20 1.14693 -0.00163 0.00000 -0.02524 -0.02528 1.12165 D21 -1.62017 -0.00084 0.00000 -0.03983 -0.03988 -1.66005 D22 -0.60405 0.00012 0.00000 -0.00287 -0.00285 -0.60690 D23 2.91204 0.00091 0.00000 -0.01746 -0.01744 2.89459 D24 3.08765 -0.00066 0.00000 -0.01564 -0.01549 3.07216 D25 0.32055 0.00013 0.00000 -0.03022 -0.03009 0.29046 D26 0.48604 0.00300 0.00000 0.04331 0.04302 0.52907 D27 -3.11104 -0.00064 0.00000 -0.03293 -0.03277 3.13937 D28 -3.02736 0.00190 0.00000 0.05574 0.05551 -2.97185 D29 -0.34126 -0.00175 0.00000 -0.02051 -0.02029 -0.36154 D30 1.07128 -0.00133 0.00000 -0.00723 -0.00723 1.06406 D31 -1.71843 0.00017 0.00000 0.00557 0.00556 -1.71287 D32 0.14554 -0.00072 0.00000 0.00178 0.00150 0.14704 D33 -1.93404 -0.00027 0.00000 0.01911 0.01916 -1.91488 D34 2.33052 -0.00078 0.00000 0.01905 0.01917 2.34968 D35 -1.99050 -0.00143 0.00000 0.00448 0.00421 -1.98628 D36 2.21312 -0.00098 0.00000 0.02181 0.02186 2.23498 D37 0.19449 -0.00149 0.00000 0.02175 0.02187 0.21636 D38 2.26848 -0.00091 0.00000 0.01460 0.01436 2.28284 D39 0.18890 -0.00046 0.00000 0.03193 0.03202 0.22092 D40 -1.82973 -0.00097 0.00000 0.03187 0.03203 -1.79770 D41 -1.24826 0.00363 0.00000 0.02878 0.02882 -1.21944 D42 1.52152 0.00252 0.00000 0.04120 0.04131 1.56282 Item Value Threshold Converged? Maximum Force 0.005435 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.085404 0.001800 NO RMS Displacement 0.016399 0.001200 NO Predicted change in Energy=-4.138268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142222 -0.568143 0.223189 2 6 0 0.108377 0.339607 1.237122 3 6 0 1.220611 0.266809 2.051791 4 6 0 0.879210 -1.532849 3.126493 5 6 0 -0.293377 -2.028085 2.583086 6 6 0 -0.300074 -2.405770 1.254005 7 1 0 -1.103153 -0.539698 -0.257070 8 1 0 -0.732439 0.900819 1.610200 9 1 0 -1.228710 -1.806693 3.066394 10 1 0 0.628115 -2.772236 0.854458 11 1 0 -1.179253 -2.798210 0.779569 12 1 0 0.654398 -0.937059 -0.394490 13 1 0 1.299275 0.965371 2.864527 14 1 0 2.159088 -0.075326 1.657585 15 1 0 1.800810 -1.954068 2.769082 16 1 0 0.924517 -1.166430 4.134262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383788 0.000000 3 C 2.428630 1.380598 0.000000 4 C 3.225392 2.769475 2.123748 0.000000 5 C 2.779099 2.752996 2.800173 1.384019 0.000000 6 C 2.112906 2.775646 3.176732 2.378847 1.381718 7 H 1.074638 2.115087 3.373599 4.045319 3.307192 8 H 2.104758 1.077552 2.100328 3.289270 3.117333 9 H 3.286073 3.121000 3.365710 2.126482 1.075849 10 H 2.418665 3.178069 3.319706 2.600245 2.095486 11 H 2.521545 3.422461 4.095392 3.368450 2.151869 12 H 1.073419 2.142468 2.784634 3.578104 3.309769 13 H 3.377313 2.111461 1.074577 2.546798 3.402430 14 H 2.756154 2.134097 1.073868 2.433136 3.268700 15 H 3.489660 3.236074 2.404876 1.074484 2.103732 16 H 4.097849 3.365658 2.545296 1.073272 2.152176 6 7 8 9 10 6 C 0.000000 7 H 2.531899 0.000000 8 H 3.353707 2.387303 0.000000 9 H 2.122737 3.558997 3.114067 0.000000 10 H 1.074928 3.035952 3.989184 3.045116 0.000000 11 H 1.073337 2.486220 3.817382 2.493014 1.809105 12 H 2.405341 1.807142 3.052850 4.034858 2.220008 13 H 4.064024 4.216783 2.388591 3.757100 4.296572 14 H 3.411939 3.811005 3.052218 4.057037 3.203469 15 H 2.629298 4.426177 3.988827 3.047639 2.389644 16 H 3.366224 4.877298 3.659224 2.487301 3.663820 11 12 13 14 15 11 H 0.000000 12 H 2.864362 0.000000 13 H 4.965349 3.828354 0.000000 14 H 4.396536 2.686575 1.810810 0.000000 15 H 3.681237 3.515218 2.963743 2.212117 0.000000 16 H 4.282816 4.542595 2.509432 2.974660 1.803324 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 1.108483 -1.180320 0.132495 2 6 0 1.374670 0.068802 -0.400146 3 6 0 1.005239 1.244452 0.222283 4 6 0 -1.114985 1.156198 0.137614 5 6 0 -1.374341 -0.072694 -0.443821 6 6 0 -1.001681 -1.218021 0.233301 7 1 0 1.281882 -2.042542 -0.485043 8 1 0 1.566773 0.118224 -1.459284 9 1 0 -1.537408 -0.125294 -1.505938 10 1 0 -1.005886 -1.163770 1.306851 11 1 0 -1.179081 -2.197794 -0.167482 12 1 0 1.202115 -1.360473 1.186538 13 1 0 1.181135 2.168827 -0.296667 14 1 0 1.019932 1.317781 1.293543 15 1 0 -1.188220 1.216851 1.207882 16 1 0 -1.325547 2.077688 -0.370750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5484979 3.8170204 2.4164261 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 229.6341693210 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) = -231.600960216 A.U. after 12 cycles Convg = 0.9050D-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 -0.003694019 -0.001031013 0.001905205 2 6 0.003005908 0.003629171 -0.004355150 3 6 -0.003534705 0.004694006 0.000366992 4 6 0.000101555 -0.001453777 0.000103099 5 6 0.003802846 -0.002641075 0.002399714 6 6 -0.000418966 -0.000286626 -0.000687185 7 1 0.001489009 0.001971006 -0.002825533 8 1 -0.000117144 -0.002517581 0.001264564 9 1 0.000464197 0.000062501 -0.000245355 10 1 -0.001081603 -0.001058207 -0.002097814 11 1 -0.001237648 0.000321341 0.002035738 12 1 0.001701317 -0.000311637 0.001769115 13 1 0.002147029 -0.000071388 -0.000198512 14 1 -0.000687666 -0.001482752 -0.000614351 15 1 0.000981240 0.001123357 0.000528474 16 1 -0.002921349 -0.000947327 0.000650998 ------------------------------------------------------------------- Cartesian Forces: Max 0.004694006 RMS 0.001964289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003262305 RMS 0.001118696 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 17 18 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.20473 0.00282 0.01180 0.01755 0.02005 Eigenvalues --- 0.02108 0.02367 0.02715 0.03538 0.04001 Eigenvalues --- 0.04427 0.05015 0.05338 0.05624 0.05816 Eigenvalues --- 0.06229 0.06310 0.06629 0.07004 0.07478 Eigenvalues --- 0.07633 0.08454 0.09886 0.11437 0.14938 Eigenvalues --- 0.16560 0.18016 0.28205 0.32738 0.33664 Eigenvalues --- 0.35025 0.35145 0.35232 0.35477 0.35762 Eigenvalues --- 0.35778 0.35934 0.35949 0.40169 0.43901 Eigenvalues --- 0.44911 0.674521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56223 -0.56186 -0.23950 0.23495 0.22988 R12 D25 D27 D24 D29 1 -0.22417 0.11553 0.11012 0.10976 0.10426 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05497 -0.23950 -0.00159 -0.20473 2 R2 0.00412 0.00264 -0.00045 0.00282 3 R3 0.00303 0.00428 -0.00070 0.01180 4 R4 -0.05435 0.23495 -0.00014 0.01755 5 R5 0.00002 -0.00541 0.00003 0.02005 6 R6 0.58229 -0.56186 -0.00002 0.02108 7 R7 -0.00406 -0.00258 -0.00004 0.02367 8 R8 -0.00297 -0.00323 -0.00005 0.02715 9 R9 -0.05222 0.22988 0.00034 0.03538 10 R10 -0.00297 -0.00377 0.00188 0.04001 11 R11 -0.00406 -0.00210 0.00007 0.04427 12 R12 0.05136 -0.22417 0.00045 0.05015 13 R13 0.00002 0.00693 0.00073 0.05338 14 R14 0.00303 0.00380 -0.00053 0.05624 15 R15 0.00412 0.00205 0.00060 0.05816 16 R16 -0.58100 0.56223 0.00065 0.06229 17 A1 -0.03400 0.03472 0.00142 0.06310 18 A2 -0.00878 0.02787 -0.00054 0.06629 19 A3 -0.02631 -0.00624 -0.00104 0.07004 20 A4 -0.00646 0.00449 -0.00040 0.07478 21 A5 -0.00339 -0.00163 -0.00027 0.07633 22 A6 0.00986 -0.00280 0.00110 0.08454 23 A7 -0.11073 0.09478 -0.00007 0.09886 24 A8 0.05228 -0.03156 0.00007 0.11437 25 A9 0.02137 -0.03162 -0.00127 0.14938 26 A10 -0.05494 -0.00048 -0.00059 0.16560 27 A11 -0.00542 0.01726 0.00012 0.18016 28 A12 0.01388 0.00557 0.00095 0.28205 29 A13 -0.10831 0.08131 0.00298 0.32738 30 A14 0.00456 0.03552 -0.00014 0.33664 31 A15 -0.02890 0.01491 0.00010 0.35025 32 A16 0.00968 -0.03216 -0.00017 0.35145 33 A17 0.03453 -0.04285 0.00007 0.35232 34 A18 0.02705 0.00775 -0.00024 0.35477 35 A19 0.00655 -0.01056 -0.00015 0.35762 36 A20 0.00464 0.00393 -0.00007 0.35778 37 A21 -0.01106 0.00444 -0.00002 0.35934 38 A22 -0.02259 0.03353 0.00027 0.35949 39 A23 -0.05142 0.03453 -0.00033 0.40169 40 A24 -0.01384 -0.00584 0.00189 0.43901 41 A25 0.11187 -0.09590 0.00284 0.44911 42 A26 0.03527 -0.00747 0.00854 0.67452 43 A27 -0.01222 -0.00803 0.000001000.00000 44 A28 0.10710 -0.08563 0.000001000.00000 45 A29 0.01378 -0.02064 0.000001000.00000 46 A30 0.04842 -0.01479 0.000001000.00000 47 D1 0.15768 -0.09612 0.000001000.00000 48 D2 0.15556 -0.09568 0.000001000.00000 49 D3 0.00223 0.02252 0.000001000.00000 50 D4 0.00011 0.02296 0.000001000.00000 51 D5 0.05471 -0.05053 0.000001000.00000 52 D6 0.17020 -0.09750 0.000001000.00000 53 D7 -0.01531 0.02011 0.000001000.00000 54 D8 0.05427 -0.05074 0.000001000.00000 55 D9 0.16976 -0.09772 0.000001000.00000 56 D10 -0.01575 0.01990 0.000001000.00000 57 D11 -0.00624 0.00108 0.000001000.00000 58 D12 -0.01254 -0.00862 0.000001000.00000 59 D13 0.01282 0.00855 0.000001000.00000 60 D14 -0.00914 0.00014 0.000001000.00000 61 D15 -0.01544 -0.00956 0.000001000.00000 62 D16 0.00993 0.00761 0.000001000.00000 63 D17 -0.00448 0.00978 0.000001000.00000 64 D18 -0.01078 0.00008 0.000001000.00000 65 D19 0.01459 0.01726 0.000001000.00000 66 D20 -0.05712 0.05037 0.000001000.00000 67 D21 -0.05521 0.05614 0.000001000.00000 68 D22 -0.00524 -0.02593 0.000001000.00000 69 D23 -0.00334 -0.02017 0.000001000.00000 70 D24 -0.15941 0.10976 0.000001000.00000 71 D25 -0.15751 0.11553 0.000001000.00000 72 D26 0.01060 -0.01647 0.000001000.00000 73 D27 -0.17426 0.11012 0.000001000.00000 74 D28 0.01197 -0.02233 0.000001000.00000 75 D29 -0.17289 0.10426 0.000001000.00000 76 D30 0.05714 -0.03996 0.000001000.00000 77 D31 0.05502 -0.03952 0.000001000.00000 78 D32 0.00182 -0.00296 0.000001000.00000 79 D33 0.00155 -0.01604 0.000001000.00000 80 D34 0.00625 -0.00376 0.000001000.00000 81 D35 -0.01468 -0.00367 0.000001000.00000 82 D36 -0.01494 -0.01675 0.000001000.00000 83 D37 -0.01025 -0.00447 0.000001000.00000 84 D38 0.01044 0.00536 0.000001000.00000 85 D39 0.01017 -0.00772 0.000001000.00000 86 D40 0.01487 0.00457 0.000001000.00000 87 D41 -0.05686 0.04356 0.000001000.00000 88 D42 -0.05549 0.03770 0.000001000.00000 RFO step: Lambda0=1.235607837D-05 Lambda=-4.70657019D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01891303 RMS(Int)= 0.00021367 Iteration 2 RMS(Cart)= 0.00023434 RMS(Int)= 0.00006485 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61498 -0.00014 0.00000 -0.00059 -0.00059 2.61439 R2 2.03077 -0.00002 0.00000 0.00032 0.00032 2.03109 R3 2.02847 0.00035 0.00000 0.00148 0.00148 2.02995 R4 2.60895 -0.00083 0.00000 0.00284 0.00285 2.61180 R5 2.03628 -0.00078 0.00000 0.00337 0.00337 2.03965 R6 4.01330 0.00326 0.00000 -0.02385 -0.02386 3.98944 R7 2.03066 -0.00004 0.00000 -0.00036 -0.00036 2.03029 R8 2.02932 0.00010 0.00000 0.00003 0.00003 2.02935 R9 2.61542 -0.00128 0.00000 0.00039 0.00038 2.61580 R10 2.03048 0.00023 0.00000 0.00081 0.00081 2.03129 R11 2.02819 0.00016 0.00000 0.00045 0.00045 2.02864 R12 2.61107 0.00128 0.00000 0.00383 0.00383 2.61490 R13 2.03306 -0.00050 0.00000 0.00582 0.00582 2.03888 R14 2.03132 0.00021 0.00000 -0.00012 -0.00012 2.03119 R15 2.02831 0.00000 0.00000 -0.00009 -0.00009 2.02822 R16 3.99281 0.00228 0.00000 -0.01357 -0.01356 3.97925 A1 2.06239 -0.00094 0.00000 -0.01164 -0.01173 2.05065 A2 2.10911 0.00001 0.00000 -0.00349 -0.00356 2.10554 A3 1.99934 0.00021 0.00000 0.00085 0.00057 1.99990 A4 2.14560 0.00207 0.00000 0.00385 0.00371 2.14931 A5 2.04208 -0.00138 0.00000 -0.00488 -0.00489 2.03719 A6 2.03956 -0.00103 0.00000 -0.00482 -0.00483 2.03473 A7 1.78624 0.00058 0.00000 0.00910 0.00895 1.79520 A8 2.06122 0.00061 0.00000 0.00115 0.00117 2.06239 A9 2.09929 -0.00039 0.00000 0.00751 0.00755 2.10684 A10 1.75169 0.00068 0.00000 -0.00402 -0.00395 1.74774 A11 1.62709 -0.00155 0.00000 -0.01390 -0.01390 1.61320 A12 2.00510 -0.00012 0.00000 -0.00462 -0.00470 2.00040 A13 1.81391 -0.00009 0.00000 0.00135 0.00121 1.81512 A14 1.59679 -0.00117 0.00000 0.00218 0.00223 1.59902 A15 1.75083 0.00182 0.00000 0.01945 0.01957 1.77040 A16 2.04407 0.00104 0.00000 -0.00527 -0.00532 2.03876 A17 2.12539 -0.00177 0.00000 -0.01021 -0.01029 2.11510 A18 1.99321 0.00050 0.00000 0.00400 0.00384 1.99705 A19 2.07098 0.00234 0.00000 0.00098 0.00089 2.07187 A20 2.07894 -0.00146 0.00000 0.00427 0.00426 2.08321 A21 2.07620 -0.00107 0.00000 -0.00044 -0.00046 2.07574 A22 2.03369 0.00070 0.00000 0.01203 0.01207 2.04576 A23 2.12833 -0.00090 0.00000 -0.00195 -0.00195 2.12638 A24 2.00242 -0.00007 0.00000 -0.00527 -0.00535 1.99707 A25 1.79936 0.00036 0.00000 -0.00042 -0.00053 1.79883 A26 1.74594 0.00238 0.00000 0.02325 0.02335 1.76928 A27 1.60808 -0.00121 0.00000 0.00731 0.00736 1.61543 A28 1.80409 0.00026 0.00000 0.00784 0.00771 1.81180 A29 1.62147 -0.00108 0.00000 -0.01727 -0.01726 1.60421 A30 1.73507 0.00131 0.00000 -0.00134 -0.00127 1.73381 D1 2.96850 0.00119 0.00000 0.02372 0.02362 2.99212 D2 0.19157 0.00251 0.00000 0.04318 0.04311 0.23467 D3 -0.69127 -0.00029 0.00000 -0.00660 -0.00656 -0.69782 D4 2.81499 0.00103 0.00000 0.01286 0.01293 2.82792 D5 -1.15598 0.00199 0.00000 0.02039 0.02045 -1.13553 D6 -3.05844 0.00054 0.00000 0.01894 0.01898 -3.03946 D7 0.61054 0.00036 0.00000 0.01197 0.01198 0.62252 D8 1.62144 0.00060 0.00000 0.00094 0.00097 1.62241 D9 -0.28102 -0.00085 0.00000 -0.00051 -0.00049 -0.28152 D10 -2.89522 -0.00103 0.00000 -0.00748 -0.00750 -2.90272 D11 0.05291 -0.00061 0.00000 -0.02815 -0.02813 0.02478 D12 2.12007 0.00012 0.00000 -0.03278 -0.03282 2.08725 D13 -2.15715 0.00059 0.00000 -0.02602 -0.02603 -2.18318 D14 2.18251 0.00051 0.00000 -0.02519 -0.02518 2.15732 D15 -2.03353 0.00123 0.00000 -0.02982 -0.02987 -2.06340 D16 -0.02756 0.00170 0.00000 -0.02306 -0.02308 -0.05064 D17 -2.07568 0.00013 0.00000 -0.03376 -0.03369 -2.10937 D18 -0.00853 0.00086 0.00000 -0.03839 -0.03838 -0.04691 D19 1.99744 0.00133 0.00000 -0.03163 -0.03159 1.96586 D20 1.12165 -0.00140 0.00000 0.00526 0.00525 1.12689 D21 -1.66005 -0.00062 0.00000 -0.00922 -0.00922 -1.66927 D22 -0.60690 -0.00032 0.00000 0.00371 0.00374 -0.60316 D23 2.89459 0.00046 0.00000 -0.01078 -0.01073 2.88387 D24 3.07216 -0.00004 0.00000 0.02601 0.02592 3.09808 D25 0.29046 0.00074 0.00000 0.01152 0.01145 0.30191 D26 0.52907 0.00099 0.00000 0.00635 0.00637 0.53544 D27 3.13937 0.00043 0.00000 0.01494 0.01500 -3.12881 D28 -2.97185 0.00013 0.00000 0.02180 0.02176 -2.95009 D29 -0.36154 -0.00043 0.00000 0.03039 0.03040 -0.33115 D30 1.06406 -0.00152 0.00000 0.00080 0.00079 1.06485 D31 -1.71287 -0.00020 0.00000 0.02026 0.02028 -1.69260 D32 0.14704 -0.00081 0.00000 -0.02418 -0.02417 0.12287 D33 -1.91488 -0.00128 0.00000 -0.03307 -0.03301 -1.94789 D34 2.34968 -0.00115 0.00000 -0.02390 -0.02389 2.32579 D35 -1.98628 -0.00084 0.00000 -0.02037 -0.02034 -2.00663 D36 2.23498 -0.00130 0.00000 -0.02926 -0.02919 2.20579 D37 0.21636 -0.00118 0.00000 -0.02009 -0.02007 0.19629 D38 2.28284 -0.00109 0.00000 -0.02572 -0.02578 2.25706 D39 0.22092 -0.00155 0.00000 -0.03461 -0.03463 0.18629 D40 -1.79770 -0.00143 0.00000 -0.02544 -0.02551 -1.82321 D41 -1.21944 0.00187 0.00000 0.01819 0.01825 -1.20120 D42 1.56282 0.00101 0.00000 0.03363 0.03364 1.59646 Item Value Threshold Converged? Maximum Force 0.003262 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.050814 0.001800 NO RMS Displacement 0.018907 0.001200 NO Predicted change in Energy=-2.365347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132968 -0.579729 0.217341 2 6 0 0.109420 0.335907 1.225738 3 6 0 1.211400 0.270198 2.057325 4 6 0 0.891377 -1.525507 3.120275 5 6 0 -0.287277 -2.022341 2.591124 6 6 0 -0.311060 -2.400378 1.260230 7 1 0 -1.083235 -0.527775 -0.282161 8 1 0 -0.741217 0.888896 1.593953 9 1 0 -1.220406 -1.815605 3.091741 10 1 0 0.604772 -2.772992 0.838640 11 1 0 -1.200604 -2.780938 0.795650 12 1 0 0.671523 -0.950909 -0.390059 13 1 0 1.272386 0.965267 2.874309 14 1 0 2.160630 -0.066181 1.684441 15 1 0 1.806596 -1.946323 2.745146 16 1 0 0.943837 -1.183551 4.136511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383476 0.000000 3 C 2.432127 1.382105 0.000000 4 C 3.220373 2.768680 2.111122 0.000000 5 C 2.782048 2.753722 2.790468 1.384221 0.000000 6 C 2.105730 2.768619 3.175724 2.381390 1.383747 7 H 1.074807 2.107637 3.372730 4.058465 3.335123 8 H 2.102828 1.079334 2.100051 3.290040 3.110581 9 H 3.312414 3.143153 3.366641 2.131807 1.078929 10 H 2.395970 3.171824 3.333796 2.616146 2.104858 11 H 2.513884 3.408205 4.088890 3.369922 2.152525 12 H 1.074204 2.140714 2.787877 3.563839 3.309791 13 H 3.379572 2.113378 1.074384 2.531723 3.382091 14 H 2.770686 2.139987 1.073886 2.408787 3.262037 15 H 3.466884 3.224528 2.395897 1.074911 2.100906 16 H 4.109015 3.387861 2.551077 1.073510 2.146493 6 7 8 9 10 6 C 0.000000 7 H 2.545951 0.000000 8 H 3.334026 2.375656 0.000000 9 H 2.126806 3.613937 3.128468 0.000000 10 H 1.074862 3.024328 3.973865 3.053577 0.000000 11 H 1.073289 2.500439 3.783650 2.490843 1.805905 12 H 2.406218 1.808275 3.052380 4.055864 2.198668 13 H 4.054641 4.212057 2.387413 3.740927 4.308623 14 H 3.426030 3.821420 3.056318 4.058619 3.234640 15 H 2.625950 4.419049 3.981842 3.049584 2.400527 16 H 3.365773 4.905480 3.687688 2.484952 3.676581 11 12 13 14 15 11 H 0.000000 12 H 2.873982 0.000000 13 H 4.946772 3.832605 0.000000 14 H 4.411094 2.702542 1.807940 0.000000 15 H 3.679724 3.479764 2.963009 2.187549 0.000000 16 H 4.279209 4.540718 2.513666 2.956645 1.806121 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 1.145130 -1.143414 0.142293 2 6 0 1.372412 0.109804 -0.397887 3 6 0 0.957401 1.280562 0.208169 4 6 0 -1.146742 1.118897 0.150912 5 6 0 -1.372023 -0.112039 -0.440794 6 6 0 -0.956223 -1.253820 0.221174 7 1 0 1.379434 -1.996660 -0.467856 8 1 0 1.554452 0.154415 -1.460824 9 1 0 -1.557636 -0.162592 -1.502434 10 1 0 -0.953363 -1.225538 1.295660 11 1 0 -1.095024 -2.232657 -0.196633 12 1 0 1.241574 -1.309698 1.199158 13 1 0 1.090800 2.203103 -0.326081 14 1 0 0.966509 1.377665 1.277617 15 1 0 -1.209522 1.160182 1.223193 16 1 0 -1.416954 2.031845 -0.345006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5435874 3.8320660 2.4180690 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 229.7001546259 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) = -231.601184721 A.U. after 13 cycles Convg = 0.1778D-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 -0.002593380 0.002538824 0.000599267 2 6 0.002618638 0.003801936 -0.001734748 3 6 -0.002962913 0.003604892 0.001194403 4 6 -0.001190407 -0.003152706 0.000371231 5 6 0.001752221 -0.004994848 0.000541200 6 6 -0.001250353 0.000619586 -0.000408461 7 1 0.001214615 -0.000234254 -0.002455825 8 1 0.001072158 -0.002419530 0.000428958 9 1 0.002598378 0.000398328 -0.001495828 10 1 -0.000793230 -0.001350594 -0.000418273 11 1 -0.001403190 -0.000181862 0.002447017 12 1 0.001038400 -0.000395853 0.002009007 13 1 0.001908370 0.000700103 -0.000535653 14 1 -0.000979113 -0.000520467 -0.001841970 15 1 0.000892309 0.001359387 0.001130555 16 1 -0.001922503 0.000227058 0.000169120 ------------------------------------------------------------------- Cartesian Forces: Max 0.004994848 RMS 0.001822877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004064374 RMS 0.001095870 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 17 18 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 --- -0.20468 -0.00160 0.01529 0.01747 0.02052 Eigenvalues --- 0.02111 0.02650 0.02995 0.03551 0.04045 Eigenvalues --- 0.04482 0.04973 0.05338 0.05600 0.05828 Eigenvalues --- 0.06255 0.06313 0.06710 0.06959 0.07483 Eigenvalues --- 0.07591 0.08532 0.09881 0.11440 0.15002 Eigenvalues --- 0.16596 0.18018 0.28194 0.32717 0.33660 Eigenvalues --- 0.35025 0.35145 0.35232 0.35478 0.35764 Eigenvalues --- 0.35779 0.35934 0.35953 0.40183 0.43796 Eigenvalues --- 0.45201 0.667571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56638 -0.55670 -0.23978 0.23509 0.22913 R12 D25 D27 D24 D2 1 -0.22405 0.11573 0.11000 0.10570 -0.10196 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05455 -0.23978 -0.00106 -0.20468 2 R2 0.00410 0.00253 -0.00110 -0.00160 3 R3 0.00301 0.00420 -0.00022 0.01529 4 R4 -0.05466 0.23509 -0.00011 0.01747 5 R5 0.00000 -0.00551 -0.00004 0.02052 6 R6 0.58228 -0.55670 -0.00002 0.02111 7 R7 -0.00409 -0.00265 -0.00029 0.02650 8 R8 -0.00300 -0.00316 -0.00090 0.02995 9 R9 -0.05177 0.22913 -0.00021 0.03551 10 R10 -0.00300 -0.00373 -0.00044 0.04045 11 R11 -0.00409 -0.00210 -0.00073 0.04482 12 R12 0.05156 -0.22405 0.00044 0.04973 13 R13 0.00000 0.00739 -0.00048 0.05338 14 R14 0.00301 0.00380 0.00066 0.05600 15 R15 0.00410 0.00190 -0.00028 0.05828 16 R16 -0.58192 0.56638 0.00017 0.06255 17 A1 -0.03676 0.03807 -0.00004 0.06313 18 A2 -0.00937 0.02910 0.00058 0.06710 19 A3 -0.02735 -0.00430 0.00054 0.06959 20 A4 -0.00505 0.00260 0.00020 0.07483 21 A5 -0.00380 0.00060 -0.00051 0.07591 22 A6 0.00874 -0.00133 -0.00055 0.08532 23 A7 -0.11085 0.09322 -0.00006 0.09881 24 A8 0.05176 -0.03065 -0.00019 0.11440 25 A9 0.02120 -0.03155 -0.00028 0.15002 26 A10 -0.05471 -0.00178 0.00006 0.16596 27 A11 -0.00480 0.01767 -0.00115 0.18018 28 A12 0.01289 0.00665 0.00028 0.28194 29 A13 -0.10803 0.07935 0.00048 0.32717 30 A14 0.00420 0.03714 0.00044 0.33660 31 A15 -0.03005 0.01449 -0.00010 0.35025 32 A16 0.00993 -0.03129 0.00005 0.35145 33 A17 0.03691 -0.04487 0.00012 0.35232 34 A18 0.02793 0.00657 0.00018 0.35478 35 A19 0.00502 -0.00903 0.00010 0.35764 36 A20 0.00530 0.00302 -0.00014 0.35779 37 A21 -0.01024 0.00270 0.00001 0.35934 38 A22 -0.02218 0.03319 -0.00034 0.35953 39 A23 -0.05085 0.03492 0.00086 0.40183 40 A24 -0.01279 -0.00491 0.00226 0.43796 41 A25 0.11183 -0.09660 0.00024 0.45201 42 A26 0.03663 -0.01016 0.00956 0.66757 43 A27 -0.01240 -0.01091 0.000001000.00000 44 A28 0.10769 -0.08736 0.000001000.00000 45 A29 0.01260 -0.01888 0.000001000.00000 46 A30 0.04810 -0.01868 0.000001000.00000 47 D1 0.15581 -0.09672 0.000001000.00000 48 D2 0.15423 -0.10196 0.000001000.00000 49 D3 0.00177 0.02642 0.000001000.00000 50 D4 0.00018 0.02119 0.000001000.00000 51 D5 0.05511 -0.05536 0.000001000.00000 52 D6 0.17088 -0.10030 0.000001000.00000 53 D7 -0.01522 0.01560 0.000001000.00000 54 D8 0.05415 -0.04975 0.000001000.00000 55 D9 0.16992 -0.09468 0.000001000.00000 56 D10 -0.01618 0.02121 0.000001000.00000 57 D11 -0.00540 0.00614 0.000001000.00000 58 D12 -0.01166 -0.00233 0.000001000.00000 59 D13 0.01424 0.01507 0.000001000.00000 60 D14 -0.00947 0.00527 0.000001000.00000 61 D15 -0.01573 -0.00319 0.000001000.00000 62 D16 0.01016 0.01421 0.000001000.00000 63 D17 -0.00456 0.01571 0.000001000.00000 64 D18 -0.01083 0.00725 0.000001000.00000 65 D19 0.01507 0.02465 0.000001000.00000 66 D20 -0.05705 0.05024 0.000001000.00000 67 D21 -0.05525 0.06026 0.000001000.00000 68 D22 -0.00565 -0.02653 0.000001000.00000 69 D23 -0.00385 -0.01651 0.000001000.00000 70 D24 -0.15853 0.10570 0.000001000.00000 71 D25 -0.15673 0.11573 0.000001000.00000 72 D26 0.01136 -0.02265 0.000001000.00000 73 D27 -0.17408 0.11000 0.000001000.00000 74 D28 0.01266 -0.03256 0.000001000.00000 75 D29 -0.17278 0.10010 0.000001000.00000 76 D30 0.05593 -0.03923 0.000001000.00000 77 D31 0.05434 -0.04446 0.000001000.00000 78 D32 0.00087 0.00298 0.000001000.00000 79 D33 0.00171 -0.01098 0.000001000.00000 80 D34 0.00678 -0.00012 0.000001000.00000 81 D35 -0.01624 0.00226 0.000001000.00000 82 D36 -0.01540 -0.01170 0.000001000.00000 83 D37 -0.01033 -0.00084 0.000001000.00000 84 D38 0.00962 0.01085 0.000001000.00000 85 D39 0.01046 -0.00311 0.000001000.00000 86 D40 0.01553 0.00775 0.000001000.00000 87 D41 -0.05657 0.03752 0.000001000.00000 88 D42 -0.05527 0.02761 0.000001000.00000 RFO step: Lambda0=5.501031523D-06 Lambda=-2.20733690D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09507277 RMS(Int)= 0.00392030 Iteration 2 RMS(Cart)= 0.00483185 RMS(Int)= 0.00107135 Iteration 3 RMS(Cart)= 0.00000650 RMS(Int)= 0.00107134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61439 0.00036 0.00000 -0.00915 -0.00898 2.60541 R2 2.03109 0.00006 0.00000 -0.00184 -0.00184 2.02925 R3 2.02995 -0.00022 0.00000 -0.00194 -0.00194 2.02801 R4 2.61180 -0.00176 0.00000 0.01266 0.01269 2.62449 R5 2.03965 -0.00194 0.00000 -0.00990 -0.00990 2.02975 R6 3.98944 0.00406 0.00000 0.01787 0.01765 4.00709 R7 2.03029 0.00015 0.00000 0.00150 0.00150 2.03180 R8 2.02935 -0.00006 0.00000 0.00065 0.00065 2.03000 R9 2.61580 -0.00067 0.00000 -0.00648 -0.00659 2.60920 R10 2.03129 -0.00017 0.00000 -0.00125 -0.00125 2.03003 R11 2.02864 0.00014 0.00000 0.00009 0.00009 2.02872 R12 2.61490 -0.00132 0.00000 0.00440 0.00433 2.61923 R13 2.03888 -0.00286 0.00000 -0.00709 -0.00709 2.03179 R14 2.03119 -0.00004 0.00000 -0.00061 -0.00061 2.03058 R15 2.02822 0.00017 0.00000 0.00178 0.00178 2.03000 R16 3.97925 0.00331 0.00000 0.05006 0.05027 4.02953 A1 2.05065 0.00017 0.00000 0.03633 0.03646 2.08711 A2 2.10554 -0.00021 0.00000 -0.01061 -0.01058 2.09497 A3 1.99990 -0.00006 0.00000 -0.00453 -0.00510 1.99481 A4 2.14931 0.00140 0.00000 0.00305 0.00073 2.15005 A5 2.03719 -0.00100 0.00000 0.00125 0.00163 2.03882 A6 2.03473 -0.00068 0.00000 -0.01997 -0.01943 2.01530 A7 1.79520 -0.00010 0.00000 0.00330 -0.00045 1.79475 A8 2.06239 0.00021 0.00000 -0.01807 -0.01777 2.04462 A9 2.10684 -0.00077 0.00000 -0.01140 -0.01170 2.09514 A10 1.74774 0.00142 0.00000 0.01464 0.01646 1.76420 A11 1.61320 -0.00043 0.00000 0.04432 0.04534 1.65854 A12 2.00040 0.00012 0.00000 -0.00065 -0.00205 1.99835 A13 1.81512 0.00042 0.00000 -0.00933 -0.01302 1.80211 A14 1.59902 -0.00084 0.00000 0.03348 0.03427 1.63329 A15 1.77040 0.00023 0.00000 -0.05978 -0.05729 1.71311 A16 2.03876 0.00075 0.00000 -0.00286 -0.00269 2.03606 A17 2.11510 -0.00073 0.00000 0.02685 0.02640 2.14149 A18 1.99705 0.00010 0.00000 -0.00416 -0.00411 1.99294 A19 2.07187 0.00201 0.00000 -0.00350 -0.00539 2.06647 A20 2.08321 -0.00157 0.00000 0.01347 0.01400 2.09721 A21 2.07574 -0.00073 0.00000 0.00188 0.00227 2.07800 A22 2.04576 -0.00016 0.00000 -0.01080 -0.01063 2.03513 A23 2.12638 -0.00091 0.00000 -0.02696 -0.02656 2.09981 A24 1.99707 0.00035 0.00000 0.01362 0.01214 2.00921 A25 1.79883 0.00072 0.00000 -0.00059 -0.00346 1.79537 A26 1.76928 0.00053 0.00000 -0.05057 -0.04872 1.72056 A27 1.61543 -0.00112 0.00000 0.00715 0.00786 1.62330 A28 1.81180 -0.00019 0.00000 -0.01101 -0.01431 1.79750 A29 1.60421 -0.00005 0.00000 0.03241 0.03300 1.63721 A30 1.73381 0.00176 0.00000 0.03167 0.03334 1.76715 D1 2.99212 0.00035 0.00000 0.02404 0.02266 3.01478 D2 0.23467 0.00138 0.00000 0.07503 0.07467 0.30934 D3 -0.69782 0.00015 0.00000 0.06505 0.06491 -0.63292 D4 2.82792 0.00117 0.00000 0.11604 0.11691 2.94483 D5 -1.13553 0.00182 0.00000 0.06674 0.06778 -1.06775 D6 -3.03946 0.00007 0.00000 0.05458 0.05578 -2.98368 D7 0.62252 0.00096 0.00000 0.11871 0.11831 0.74083 D8 1.62241 0.00073 0.00000 0.02010 0.02062 1.64303 D9 -0.28152 -0.00101 0.00000 0.00795 0.00862 -0.27290 D10 -2.90272 -0.00013 0.00000 0.07208 0.07115 -2.83157 D11 0.02478 -0.00009 0.00000 -0.15406 -0.15361 -0.12883 D12 2.08725 0.00051 0.00000 -0.14861 -0.14852 1.93872 D13 -2.18318 0.00044 0.00000 -0.15254 -0.15299 -2.33617 D14 2.15732 0.00065 0.00000 -0.16690 -0.16678 1.99054 D15 -2.06340 0.00125 0.00000 -0.16146 -0.16169 -2.22509 D16 -0.05064 0.00117 0.00000 -0.16538 -0.16615 -0.21679 D17 -2.10937 0.00086 0.00000 -0.15595 -0.15534 -2.26471 D18 -0.04691 0.00146 0.00000 -0.15050 -0.15025 -0.19715 D19 1.96586 0.00139 0.00000 -0.15443 -0.15471 1.81114 D20 1.12689 -0.00084 0.00000 0.10675 0.10557 1.23246 D21 -1.66927 0.00019 0.00000 0.06872 0.06839 -1.60088 D22 -0.60316 -0.00034 0.00000 0.07371 0.07363 -0.52953 D23 2.88387 0.00070 0.00000 0.03568 0.03645 2.92032 D24 3.09808 -0.00061 0.00000 0.03713 0.03550 3.13358 D25 0.30191 0.00043 0.00000 -0.00090 -0.00168 0.30024 D26 0.53544 0.00161 0.00000 0.06735 0.06746 0.60289 D27 -3.12881 0.00018 0.00000 0.02032 0.02167 -3.10713 D28 -2.95009 0.00040 0.00000 0.10755 0.10659 -2.84350 D29 -0.33115 -0.00103 0.00000 0.06051 0.06081 -0.27034 D30 1.06485 -0.00082 0.00000 0.06961 0.06851 1.13335 D31 -1.69260 0.00020 0.00000 0.12060 0.12051 -1.57208 D32 0.12287 -0.00065 0.00000 -0.13397 -0.13377 -0.01090 D33 -1.94789 -0.00043 0.00000 -0.13046 -0.12984 -2.07773 D34 2.32579 -0.00098 0.00000 -0.15437 -0.15455 2.17124 D35 -2.00663 -0.00132 0.00000 -0.15335 -0.15336 -2.15999 D36 2.20579 -0.00111 0.00000 -0.14984 -0.14943 2.05636 D37 0.19629 -0.00165 0.00000 -0.17374 -0.17414 0.02215 D38 2.25706 -0.00107 0.00000 -0.14302 -0.14315 2.11390 D39 0.18629 -0.00085 0.00000 -0.13952 -0.13922 0.04707 D40 -1.82321 -0.00139 0.00000 -0.16342 -0.16393 -1.98714 D41 -1.20120 0.00183 0.00000 0.03913 0.04039 -1.16080 D42 1.59646 0.00062 0.00000 0.07933 0.07953 1.67599 Item Value Threshold Converged? Maximum Force 0.004064 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.320366 0.001800 NO RMS Displacement 0.095398 0.001200 NO Predicted change in Energy=-1.394250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062517 -0.582229 0.204037 2 6 0 0.107460 0.341552 1.213303 3 6 0 1.176104 0.311022 2.099804 4 6 0 0.932747 -1.560528 3.066462 5 6 0 -0.288238 -2.002709 2.597323 6 6 0 -0.380928 -2.399805 1.272624 7 1 0 -0.967539 -0.575498 -0.373898 8 1 0 -0.776344 0.835335 1.572118 9 1 0 -1.189067 -1.776895 3.139102 10 1 0 0.483120 -2.881501 0.853071 11 1 0 -1.322991 -2.719112 0.867004 12 1 0 0.791063 -0.971899 -0.316794 13 1 0 1.137468 0.983160 2.938105 14 1 0 2.167004 0.103349 1.740698 15 1 0 1.807219 -1.985976 2.610063 16 1 0 1.080614 -1.230228 4.077183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378725 0.000000 3 C 2.434340 1.388819 0.000000 4 C 3.184508 2.780864 2.120459 0.000000 5 C 2.792226 2.750936 2.783015 1.380732 0.000000 6 C 2.132333 2.785154 3.233753 2.376549 1.386039 7 H 1.073834 2.125044 3.391214 4.051845 3.365492 8 H 2.095396 1.074095 2.089357 3.300639 3.056761 9 H 3.363175 3.142850 3.321682 2.134055 1.075179 10 H 2.450636 3.264806 3.496680 2.616531 2.099924 11 H 2.567993 3.396142 4.116672 3.356827 2.139615 12 H 1.073176 2.129240 2.762986 3.437002 3.274071 13 H 3.371281 2.108914 1.075180 2.555139 3.326287 14 H 2.793225 2.139300 1.074229 2.459578 3.346266 15 H 3.354903 3.202734 2.436159 1.074247 2.095562 16 H 4.089977 3.408714 2.508904 1.073555 2.158811 6 7 8 9 10 6 C 0.000000 7 H 2.526508 0.000000 8 H 3.272947 2.411221 0.000000 9 H 2.127169 3.719355 3.074009 0.000000 10 H 1.074539 2.987895 3.989756 3.040115 0.000000 11 H 1.074229 2.502252 3.664711 2.463358 1.813450 12 H 2.436951 1.803628 3.048090 4.063515 2.260530 13 H 4.064949 4.222539 2.355939 3.615394 4.439724 14 H 3.602337 3.841577 3.037684 4.093173 3.540152 15 H 2.597688 4.311932 3.963827 3.049808 2.375337 16 H 3.371879 4.943251 3.740347 2.516007 3.671321 11 12 13 14 15 11 H 0.000000 12 H 2.987199 0.000000 13 H 4.904094 3.812692 0.000000 14 H 4.572712 2.698638 1.807705 0.000000 15 H 3.657042 3.259972 3.061364 2.291401 0.000000 16 H 4.277773 4.411078 2.489944 2.901350 1.803206 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 -0.937047 1.302999 0.205755 2 6 0 -1.375623 0.144015 -0.398637 3 6 0 -1.178169 -1.118610 0.145060 4 6 0 0.935264 -1.272904 0.222126 5 6 0 1.359786 -0.143459 -0.449109 6 6 0 1.184073 1.089734 0.158727 7 1 0 -1.015844 2.236848 -0.318494 8 1 0 -1.506048 0.172728 -1.464398 9 1 0 1.547096 -0.182258 -1.507135 10 1 0 1.282256 1.117329 1.228414 11 1 0 1.474089 1.990764 -0.349215 12 1 0 -0.960865 1.393451 1.274847 13 1 0 -1.424605 -1.963011 -0.473218 14 1 0 -1.322742 -1.279687 1.197258 15 1 0 0.966142 -1.235929 1.295292 16 1 0 1.030818 -2.260883 -0.186881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5422018 3.7993518 2.4080996 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 229.3467027341 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) = -231.600342547 A.U. after 14 cycles Convg = 0.6277D-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 -0.001090072 0.000686680 -0.001972120 2 6 0.002312785 -0.000811668 0.002112048 3 6 -0.003827209 0.002647464 -0.003076193 4 6 0.002565422 0.005990750 0.001662162 5 6 0.001988881 -0.010369638 -0.003509769 6 6 -0.002428807 -0.001068893 0.008425615 7 1 0.000449161 0.002309230 -0.000986070 8 1 -0.002853916 0.000509417 -0.000656993 9 1 0.000992099 0.002891278 -0.000303646 10 1 -0.000591980 0.002336538 -0.004314216 11 1 0.000178183 0.000609541 0.000037733 12 1 0.001752718 -0.000930588 0.001117647 13 1 0.002603436 0.000200642 -0.000302936 14 1 -0.000237560 -0.004585677 0.000643223 15 1 0.001971728 0.001563154 0.000096164 16 1 -0.003784869 -0.001978229 0.001027351 ------------------------------------------------------------------- Cartesian Forces: Max 0.010369638 RMS 0.002897708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004177077 RMS 0.001573769 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 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 --- -0.20466 0.00208 0.01542 0.01762 0.02063 Eigenvalues --- 0.02111 0.02688 0.03030 0.03569 0.04102 Eigenvalues --- 0.04618 0.04989 0.05403 0.05611 0.05924 Eigenvalues --- 0.06260 0.06317 0.06826 0.07045 0.07499 Eigenvalues --- 0.07598 0.08637 0.09917 0.11422 0.15098 Eigenvalues --- 0.16871 0.17950 0.28209 0.32810 0.33673 Eigenvalues --- 0.35026 0.35146 0.35232 0.35484 0.35764 Eigenvalues --- 0.35779 0.35934 0.35961 0.40261 0.43750 Eigenvalues --- 0.45299 0.669651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56705 -0.55517 -0.24136 0.23488 0.22942 R12 D25 D27 D24 D2 1 -0.22243 0.11713 0.10890 0.10862 -0.10199 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05486 -0.24136 0.00275 -0.20466 2 R2 0.00404 0.00248 0.00055 0.00208 3 R3 0.00295 0.00402 0.00088 0.01542 4 R4 -0.05500 0.23488 -0.00110 0.01762 5 R5 -0.00005 -0.00617 -0.00096 0.02063 6 R6 0.58049 -0.55517 0.00029 0.02111 7 R7 -0.00414 -0.00258 -0.00173 0.02688 8 R8 -0.00305 -0.00320 0.00132 0.03030 9 R9 -0.05131 0.22942 -0.00089 0.03569 10 R10 -0.00305 -0.00387 0.00236 0.04102 11 R11 -0.00414 -0.00207 0.00408 0.04618 12 R12 0.05149 -0.22243 0.00059 0.04989 13 R13 -0.00005 0.00731 0.00256 0.05403 14 R14 0.00295 0.00380 -0.00072 0.05611 15 R15 0.00404 0.00198 0.00327 0.05924 16 R16 -0.58253 0.56705 0.00087 0.06260 17 A1 -0.03543 0.03835 0.00089 0.06317 18 A2 -0.00575 0.02619 0.00401 0.06826 19 A3 -0.02606 -0.00637 -0.00425 0.07045 20 A4 0.00398 -0.00617 -0.00085 0.07499 21 A5 -0.00806 0.00491 0.00003 0.07598 22 A6 0.00396 0.00232 0.00507 0.08637 23 A7 -0.11034 0.09205 -0.00075 0.09917 24 A8 0.05243 -0.03133 -0.00011 0.11422 25 A9 0.02839 -0.03740 0.00173 0.15098 26 A10 -0.05570 -0.00054 -0.00185 0.16871 27 A11 -0.00723 0.02127 0.00027 0.17950 28 A12 0.01698 0.00446 -0.00077 0.28209 29 A13 -0.10784 0.08107 0.00461 0.32810 30 A14 0.00443 0.03812 0.00211 0.33673 31 A15 -0.02885 0.00971 0.00047 0.35026 32 A16 0.00840 -0.03047 0.00010 0.35146 33 A17 0.03354 -0.04184 -0.00005 0.35232 34 A18 0.02695 0.00863 -0.00104 0.35484 35 A19 -0.00440 -0.00102 -0.00036 0.35764 36 A20 0.01054 -0.00059 -0.00040 0.35779 37 A21 -0.00629 -0.00070 0.00007 0.35934 38 A22 -0.02787 0.03666 0.00136 0.35961 39 A23 -0.05069 0.03390 -0.00006 0.40261 40 A24 -0.01685 -0.00159 0.00170 0.43750 41 A25 0.11288 -0.09937 -0.00031 0.45299 42 A26 0.03459 -0.00910 0.00771 0.66965 43 A27 -0.01349 -0.00966 0.000001000.00000 44 A28 0.10668 -0.08547 0.000001000.00000 45 A29 0.01516 -0.01958 0.000001000.00000 46 A30 0.04965 -0.01937 0.000001000.00000 47 D1 0.15605 -0.09845 0.000001000.00000 48 D2 0.15562 -0.10199 0.000001000.00000 49 D3 -0.00030 0.02865 0.000001000.00000 50 D4 -0.00074 0.02511 0.000001000.00000 51 D5 0.05791 -0.05427 0.000001000.00000 52 D6 0.17166 -0.09795 0.000001000.00000 53 D7 -0.01199 0.01741 0.000001000.00000 54 D8 0.05560 -0.05014 0.000001000.00000 55 D9 0.16935 -0.09383 0.000001000.00000 56 D10 -0.01430 0.02153 0.000001000.00000 57 D11 0.00035 -0.00149 0.000001000.00000 58 D12 -0.01096 -0.00574 0.000001000.00000 59 D13 0.01341 0.01153 0.000001000.00000 60 D14 -0.00472 -0.00190 0.000001000.00000 61 D15 -0.01604 -0.00615 0.000001000.00000 62 D16 0.00834 0.01111 0.000001000.00000 63 D17 0.00017 0.00818 0.000001000.00000 64 D18 -0.01114 0.00393 0.000001000.00000 65 D19 0.01323 0.02120 0.000001000.00000 66 D20 -0.05765 0.05428 0.000001000.00000 67 D21 -0.05596 0.06279 0.000001000.00000 68 D22 -0.00560 -0.02516 0.000001000.00000 69 D23 -0.00390 -0.01665 0.000001000.00000 70 D24 -0.16066 0.10862 0.000001000.00000 71 D25 -0.15897 0.11713 0.000001000.00000 72 D26 0.00968 -0.01876 0.000001000.00000 73 D27 -0.17270 0.10890 0.000001000.00000 74 D28 0.01104 -0.02715 0.000001000.00000 75 D29 -0.17134 0.10051 0.000001000.00000 76 D30 0.05306 -0.03696 0.000001000.00000 77 D31 0.05263 -0.04051 0.000001000.00000 78 D32 -0.00559 0.00510 0.000001000.00000 79 D33 -0.00236 -0.01026 0.000001000.00000 80 D34 0.00256 -0.00024 0.000001000.00000 81 D35 -0.01744 -0.00011 0.000001000.00000 82 D36 -0.01420 -0.01548 0.000001000.00000 83 D37 -0.00928 -0.00546 0.000001000.00000 84 D38 0.00726 0.00939 0.000001000.00000 85 D39 0.01049 -0.00597 0.000001000.00000 86 D40 0.01542 0.00405 0.000001000.00000 87 D41 -0.05798 0.03936 0.000001000.00000 88 D42 -0.05663 0.03097 0.000001000.00000 RFO step: Lambda0=3.687857721D-05 Lambda=-2.20431564D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03048030 RMS(Int)= 0.00077721 Iteration 2 RMS(Cart)= 0.00075926 RMS(Int)= 0.00022904 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00022904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60541 -0.00082 0.00000 0.00832 0.00837 2.61378 R2 2.02925 0.00017 0.00000 0.00073 0.00073 2.02998 R3 2.02801 0.00119 0.00000 0.00227 0.00227 2.03028 R4 2.62449 -0.00122 0.00000 -0.01047 -0.01046 2.61403 R5 2.02975 0.00236 0.00000 0.01299 0.01299 2.04274 R6 4.00709 -0.00073 0.00000 -0.02427 -0.02430 3.98279 R7 2.03180 -0.00020 0.00000 -0.00079 -0.00079 2.03100 R8 2.03000 0.00045 0.00000 -0.00035 -0.00035 2.02965 R9 2.60920 0.00154 0.00000 0.00468 0.00467 2.61387 R10 2.03003 0.00095 0.00000 0.00210 0.00210 2.03214 R11 2.02872 -0.00016 0.00000 -0.00016 -0.00016 2.02856 R12 2.61923 -0.00271 0.00000 -0.00734 -0.00738 2.61186 R13 2.03179 -0.00038 0.00000 0.00139 0.00139 2.03319 R14 2.03058 0.00016 0.00000 -0.00082 -0.00082 2.02977 R15 2.03000 -0.00035 0.00000 -0.00124 -0.00124 2.02876 R16 4.02953 0.00215 0.00000 -0.05061 -0.05058 3.97895 A1 2.08711 -0.00167 0.00000 -0.01611 -0.01629 2.07082 A2 2.09497 0.00071 0.00000 -0.00353 -0.00361 2.09135 A3 1.99481 0.00061 0.00000 0.00629 0.00609 2.00089 A4 2.15005 0.00140 0.00000 -0.00146 -0.00165 2.14840 A5 2.03882 -0.00215 0.00000 -0.01037 -0.01047 2.02835 A6 2.01530 0.00086 0.00000 0.02081 0.02083 2.03613 A7 1.79475 0.00194 0.00000 0.01433 0.01420 1.80895 A8 2.04462 -0.00035 0.00000 0.00687 0.00667 2.05128 A9 2.09514 0.00121 0.00000 0.01860 0.01840 2.11354 A10 1.76420 0.00051 0.00000 0.00244 0.00242 1.76661 A11 1.65854 -0.00418 0.00000 -0.05964 -0.05949 1.59905 A12 1.99835 0.00005 0.00000 -0.00228 -0.00289 1.99546 A13 1.80211 -0.00030 0.00000 -0.00124 -0.00138 1.80072 A14 1.63329 -0.00225 0.00000 -0.00957 -0.00954 1.62375 A15 1.71311 0.00317 0.00000 0.03348 0.03375 1.74686 A16 2.03606 0.00096 0.00000 0.00390 0.00386 2.03993 A17 2.14149 -0.00191 0.00000 -0.01979 -0.01993 2.12156 A18 1.99294 0.00063 0.00000 0.00477 0.00470 1.99764 A19 2.06647 0.00292 0.00000 0.00898 0.00880 2.07527 A20 2.09721 -0.00299 0.00000 -0.02356 -0.02356 2.07365 A21 2.07800 -0.00043 0.00000 0.00701 0.00686 2.08486 A22 2.03513 0.00165 0.00000 0.02757 0.02748 2.06261 A23 2.09981 0.00007 0.00000 0.01316 0.01299 2.11280 A24 2.00921 -0.00041 0.00000 -0.01168 -0.01315 1.99606 A25 1.79537 -0.00047 0.00000 0.00333 0.00329 1.79866 A26 1.72056 0.00305 0.00000 0.02685 0.02699 1.74754 A27 1.62330 -0.00171 0.00000 -0.00113 -0.00110 1.62220 A28 1.79750 0.00127 0.00000 0.01773 0.01763 1.81512 A29 1.63721 -0.00417 0.00000 -0.05578 -0.05573 1.58148 A30 1.76715 0.00027 0.00000 -0.01865 -0.01868 1.74847 D1 3.01478 0.00096 0.00000 0.00340 0.00320 3.01798 D2 0.30934 0.00051 0.00000 -0.02502 -0.02504 0.28430 D3 -0.63292 0.00036 0.00000 -0.02443 -0.02448 -0.65740 D4 2.94483 -0.00008 0.00000 -0.05286 -0.05272 2.89211 D5 -1.06775 0.00147 0.00000 0.00147 0.00152 -1.06623 D6 -2.98368 -0.00022 0.00000 -0.01338 -0.01340 -2.99707 D7 0.74083 -0.00189 0.00000 -0.05467 -0.05490 0.68593 D8 1.64303 0.00122 0.00000 0.02253 0.02274 1.66577 D9 -0.27290 -0.00047 0.00000 0.00769 0.00783 -0.26507 D10 -2.83157 -0.00213 0.00000 -0.03361 -0.03368 -2.86525 D11 -0.12883 0.00078 0.00000 0.03001 0.03001 -0.09882 D12 1.93872 0.00105 0.00000 0.03096 0.03093 1.96966 D13 -2.33617 0.00170 0.00000 0.03858 0.03850 -2.29767 D14 1.99054 0.00132 0.00000 0.04372 0.04364 2.03418 D15 -2.22509 0.00159 0.00000 0.04467 0.04456 -2.18052 D16 -0.21679 0.00224 0.00000 0.05230 0.05213 -0.16466 D17 -2.26471 0.00038 0.00000 0.02623 0.02637 -2.23834 D18 -0.19715 0.00065 0.00000 0.02718 0.02729 -0.16986 D19 1.81114 0.00130 0.00000 0.03481 0.03486 1.84600 D20 1.23246 -0.00309 0.00000 -0.03724 -0.03721 1.19525 D21 -1.60088 -0.00124 0.00000 -0.01129 -0.01141 -1.61229 D22 -0.52953 -0.00062 0.00000 -0.02669 -0.02658 -0.55611 D23 2.92032 0.00123 0.00000 -0.00073 -0.00078 2.91953 D24 3.13358 -0.00016 0.00000 -0.00469 -0.00477 3.12881 D25 0.30024 0.00169 0.00000 0.02126 0.02103 0.32127 D26 0.60289 -0.00060 0.00000 -0.03921 -0.03925 0.56364 D27 -3.10713 0.00174 0.00000 0.01119 0.01139 -3.09574 D28 -2.84350 -0.00290 0.00000 -0.07039 -0.07068 -2.91418 D29 -0.27034 -0.00057 0.00000 -0.01999 -0.02003 -0.29037 D30 1.13335 -0.00176 0.00000 -0.02491 -0.02498 1.10837 D31 -1.57208 -0.00220 0.00000 -0.05334 -0.05322 -1.62530 D32 -0.01090 -0.00117 0.00000 0.01707 0.01712 0.00622 D33 -2.07773 -0.00191 0.00000 0.00132 0.00179 -2.07594 D34 2.17124 -0.00047 0.00000 0.03090 0.03055 2.20179 D35 -2.15999 -0.00035 0.00000 0.02336 0.02333 -2.13665 D36 2.05636 -0.00108 0.00000 0.00761 0.00801 2.06437 D37 0.02215 0.00036 0.00000 0.03719 0.03677 0.05892 D38 2.11390 -0.00104 0.00000 0.01371 0.01367 2.12758 D39 0.04707 -0.00178 0.00000 -0.00204 -0.00165 0.04542 D40 -1.98714 -0.00033 0.00000 0.02754 0.02710 -1.96004 D41 -1.16080 0.00302 0.00000 0.00686 0.00707 -1.15373 D42 1.67599 0.00071 0.00000 -0.02432 -0.02435 1.65164 Item Value Threshold Converged? Maximum Force 0.004177 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.146711 0.001800 NO RMS Displacement 0.030462 0.001200 NO Predicted change in Energy=-1.147382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081959 -0.597557 0.209096 2 6 0 0.104021 0.335514 1.213037 3 6 0 1.171747 0.296980 2.091644 4 6 0 0.934474 -1.548329 3.081852 5 6 0 -0.276436 -2.011417 2.599673 6 6 0 -0.366209 -2.391658 1.273907 7 1 0 -0.993408 -0.568458 -0.358677 8 1 0 -0.779986 0.860593 1.546684 9 1 0 -1.174291 -1.781260 3.146006 10 1 0 0.502648 -2.818825 0.808807 11 1 0 -1.298826 -2.716474 0.852864 12 1 0 0.766351 -0.984136 -0.324957 13 1 0 1.158587 0.981899 2.919789 14 1 0 2.155728 0.025713 1.757329 15 1 0 1.823690 -1.963579 2.642235 16 1 0 1.049042 -1.230969 4.100916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383152 0.000000 3 C 2.432275 1.383283 0.000000 4 C 3.192151 2.780465 2.107599 0.000000 5 C 2.784184 2.752379 2.772006 1.383202 0.000000 6 C 2.105568 2.768084 3.203556 2.381521 1.382135 7 H 1.074222 2.119387 3.382447 4.063756 3.368681 8 H 2.098234 1.080970 2.103307 3.331519 3.100127 9 H 3.349595 3.138659 3.306758 2.122560 1.075917 10 H 2.373910 3.205021 3.435346 2.639577 2.113311 11 H 2.526858 3.378215 4.088912 3.364606 2.143298 12 H 1.074376 2.132037 2.765061 3.457301 3.270500 13 H 3.373647 2.107824 1.074761 2.545298 3.334922 14 H 2.791547 2.145164 1.074044 2.392370 3.282508 15 H 3.379005 3.207131 2.416258 1.075361 2.101101 16 H 4.102029 3.418593 2.527224 1.073469 2.149354 6 7 8 9 10 6 C 0.000000 7 H 2.526414 0.000000 8 H 3.289795 2.391263 0.000000 9 H 2.128459 3.713006 3.113309 0.000000 10 H 1.074106 2.943697 3.965820 3.057968 0.000000 11 H 1.073572 2.484972 3.680488 2.479644 1.804917 12 H 2.412504 1.808501 3.049135 4.055747 2.172796 13 H 4.051520 4.216993 2.378696 3.623332 4.396817 14 H 3.526690 3.840257 3.059381 4.035171 3.423998 15 H 2.617485 4.346018 3.994409 3.045474 2.416207 16 H 3.367806 4.949596 3.774133 2.481508 3.695649 11 12 13 14 15 11 H 0.000000 12 H 2.941634 0.000000 13 H 4.897858 3.814121 0.000000 14 H 4.502398 2.699274 1.805518 0.000000 15 H 3.676792 3.298712 3.032365 2.202406 0.000000 16 H 4.274231 4.441756 2.510746 2.880348 1.806806 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 -1.061054 1.202607 0.196744 2 6 0 -1.382258 -0.006055 -0.394081 3 6 0 -1.039688 -1.229193 0.153686 4 6 0 1.066557 -1.177092 0.208379 5 6 0 1.369667 0.005000 -0.442796 6 6 0 1.044244 1.203893 0.163053 7 1 0 -1.259171 2.109172 -0.344403 8 1 0 -1.558692 0.015582 -1.460336 9 1 0 1.554136 -0.019330 -1.502502 10 1 0 1.072855 1.254403 1.235589 11 1 0 1.225558 2.140442 -0.329448 12 1 0 -1.099217 1.301631 1.265866 13 1 0 -1.211744 -2.106401 -0.442983 14 1 0 -1.093404 -1.397121 1.213161 15 1 0 1.095211 -1.161231 1.283241 16 1 0 1.289657 -2.132106 -0.228096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5416130 3.8403174 2.4194803 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 229.7824432011 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) = -231.601333191 A.U. after 14 cycles Convg = 0.5684D-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 -0.000377692 0.004300169 0.000054108 2 6 -0.002172937 0.001392709 -0.002335320 3 6 -0.000938633 0.003038779 0.001478993 4 6 -0.001054883 -0.000214950 0.000487647 5 6 0.004783266 -0.006889418 0.001380536 6 6 -0.002634940 0.000192873 -0.000963482 7 1 0.000951878 0.000918194 -0.001613450 8 1 0.002481398 -0.001865856 0.000150029 9 1 0.000091445 0.000551984 -0.001552648 10 1 -0.000358442 -0.001675874 0.000986669 11 1 -0.000912387 -0.000312953 0.001841401 12 1 0.000444853 -0.000312549 0.001151632 13 1 0.002283730 0.000535408 -0.000234788 14 1 -0.001146267 -0.000790492 -0.002343674 15 1 0.000807242 0.001419577 0.001057716 16 1 -0.002247630 -0.000287601 0.000454632 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889418 RMS 0.001900198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005066071 RMS 0.001095077 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 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 --- -0.20383 -0.00108 0.01520 0.01703 0.02021 Eigenvalues --- 0.02116 0.02789 0.03173 0.03565 0.03959 Eigenvalues --- 0.04825 0.05064 0.05489 0.05706 0.05926 Eigenvalues --- 0.06287 0.06309 0.06847 0.07317 0.07549 Eigenvalues --- 0.07694 0.09138 0.10065 0.11416 0.15036 Eigenvalues --- 0.16736 0.17904 0.28186 0.32724 0.33752 Eigenvalues --- 0.35026 0.35147 0.35232 0.35487 0.35764 Eigenvalues --- 0.35779 0.35934 0.35968 0.40205 0.43743 Eigenvalues --- 0.45330 0.671791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56102 -0.56069 0.23955 -0.23429 -0.22967 R12 D25 D27 D24 D2 1 0.22418 -0.11810 -0.11158 -0.10746 0.10403 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05419 0.23955 -0.00123 -0.20383 2 R2 0.00408 -0.00249 0.00151 -0.00108 3 R3 0.00299 -0.00416 0.00020 0.01520 4 R4 -0.05528 -0.23429 -0.00034 0.01703 5 R5 -0.00001 0.00418 -0.00030 0.02021 6 R6 0.58194 0.56102 -0.00004 0.02116 7 R7 -0.00410 0.00266 0.00023 0.02789 8 R8 -0.00301 0.00323 -0.00076 0.03173 9 R9 -0.05084 -0.22967 -0.00010 0.03565 10 R10 -0.00301 0.00362 0.00071 0.03959 11 R11 -0.00410 0.00207 0.00021 0.04825 12 R12 0.05207 0.22418 -0.00064 0.05064 13 R13 -0.00001 -0.00720 0.00005 0.05489 14 R14 0.00299 -0.00367 -0.00120 0.05706 15 R15 0.00408 -0.00188 -0.00039 0.05926 16 R16 -0.58245 -0.56069 0.00001 0.06287 17 A1 -0.03745 -0.03900 0.00070 0.06309 18 A2 -0.00712 -0.02667 0.00000 0.06847 19 A3 -0.02704 0.00468 0.00056 0.07317 20 A4 0.00153 0.00417 0.00026 0.07549 21 A5 -0.00670 -0.00214 0.00111 0.07694 22 A6 0.00508 -0.00397 0.00151 0.09138 23 A7 -0.11084 -0.09369 0.00167 0.10065 24 A8 0.05262 0.03083 0.00008 0.11416 25 A9 0.02339 0.03118 0.00050 0.15036 26 A10 -0.05467 0.00014 -0.00151 0.16736 27 A11 -0.00525 -0.01321 -0.00054 0.17904 28 A12 0.01332 -0.00535 -0.00026 0.28186 29 A13 -0.10843 -0.07984 0.00130 0.32724 30 A14 0.00529 -0.03800 -0.00152 0.33752 31 A15 -0.03066 -0.01469 -0.00003 0.35026 32 A16 0.00892 0.03048 -0.00022 0.35147 33 A17 0.03583 0.04531 -0.00017 0.35232 34 A18 0.02770 -0.00739 0.00025 0.35487 35 A19 -0.00165 0.00311 0.00002 0.35764 36 A20 0.00872 0.00201 -0.00004 0.35779 37 A21 -0.00704 -0.00176 -0.00004 0.35934 38 A22 -0.02301 -0.03665 -0.00033 0.35968 39 A23 -0.04945 -0.03469 0.00000 0.40205 40 A24 -0.01223 0.00645 0.00162 0.43743 41 A25 0.11231 0.09818 0.00204 0.45330 42 A26 0.03628 0.00952 0.00878 0.67179 43 A27 -0.01296 0.00958 0.000001000.00000 44 A28 0.10713 0.08430 0.000001000.00000 45 A29 0.01262 0.02405 0.000001000.00000 46 A30 0.04816 0.02146 0.000001000.00000 47 D1 0.15545 0.09764 0.000001000.00000 48 D2 0.15465 0.10403 0.000001000.00000 49 D3 0.00065 -0.02588 0.000001000.00000 50 D4 -0.00015 -0.01949 0.000001000.00000 51 D5 0.05660 0.05290 0.000001000.00000 52 D6 0.17099 0.09943 0.000001000.00000 53 D7 -0.01435 -0.01371 0.000001000.00000 54 D8 0.05487 0.04688 0.000001000.00000 55 D9 0.16925 0.09341 0.000001000.00000 56 D10 -0.01608 -0.01973 0.000001000.00000 57 D11 0.00025 0.00055 0.000001000.00000 58 D12 -0.00921 0.00618 0.000001000.00000 59 D13 0.01598 -0.01195 0.000001000.00000 60 D14 -0.00736 -0.00179 0.000001000.00000 61 D15 -0.01681 0.00384 0.000001000.00000 62 D16 0.00838 -0.01429 0.000001000.00000 63 D17 -0.00170 -0.01034 0.000001000.00000 64 D18 -0.01116 -0.00471 0.000001000.00000 65 D19 0.01403 -0.02285 0.000001000.00000 66 D20 -0.05621 -0.05117 0.000001000.00000 67 D21 -0.05493 -0.06182 0.000001000.00000 68 D22 -0.00484 0.02772 0.000001000.00000 69 D23 -0.00357 0.01708 0.000001000.00000 70 D24 -0.15866 -0.10746 0.000001000.00000 71 D25 -0.15739 -0.11810 0.000001000.00000 72 D26 0.01109 0.02597 0.000001000.00000 73 D27 -0.17416 -0.11158 0.000001000.00000 74 D28 0.01287 0.03742 0.000001000.00000 75 D29 -0.17238 -0.10013 0.000001000.00000 76 D30 0.05333 0.03821 0.000001000.00000 77 D31 0.05253 0.04460 0.000001000.00000 78 D32 -0.00465 -0.00500 0.000001000.00000 79 D33 -0.00066 0.01333 0.000001000.00000 80 D34 0.00468 -0.00017 0.000001000.00000 81 D35 -0.01870 -0.00180 0.000001000.00000 82 D36 -0.01471 0.01654 0.000001000.00000 83 D37 -0.00937 0.00303 0.000001000.00000 84 D38 0.00674 -0.01010 0.000001000.00000 85 D39 0.01073 0.00824 0.000001000.00000 86 D40 0.01607 -0.00526 0.000001000.00000 87 D41 -0.05816 -0.03907 0.000001000.00000 88 D42 -0.05638 -0.02762 0.000001000.00000 RFO step: Lambda0=7.423768211D-06 Lambda=-2.25808829D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12299030 RMS(Int)= 0.01194749 Iteration 2 RMS(Cart)= 0.01335345 RMS(Int)= 0.00224483 Iteration 3 RMS(Cart)= 0.00012423 RMS(Int)= 0.00224203 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00224203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61378 -0.00137 0.00000 0.00118 0.00097 2.61474 R2 2.02998 0.00007 0.00000 0.00179 0.00179 2.03178 R3 2.03028 -0.00011 0.00000 -0.00093 -0.00093 2.02935 R4 2.61403 0.00011 0.00000 0.00232 0.00243 2.61645 R5 2.04274 -0.00289 0.00000 -0.01382 -0.01382 2.02892 R6 3.98279 0.00315 0.00000 0.02025 0.01997 4.00276 R7 2.03100 0.00013 0.00000 -0.00121 -0.00121 2.02979 R8 2.02965 -0.00012 0.00000 -0.00110 -0.00110 2.02855 R9 2.61387 -0.00042 0.00000 0.00078 0.00060 2.61447 R10 2.03214 -0.00031 0.00000 -0.00350 -0.00350 2.02864 R11 2.02856 0.00011 0.00000 0.00065 0.00065 2.02922 R12 2.61186 -0.00045 0.00000 0.01306 0.01345 2.62531 R13 2.03319 -0.00075 0.00000 0.01094 0.01094 2.04412 R14 2.02977 -0.00005 0.00000 0.00226 0.00226 2.03203 R15 2.02876 0.00017 0.00000 0.00068 0.00068 2.02944 R16 3.97895 0.00507 0.00000 0.01639 0.01660 3.99555 A1 2.07082 -0.00042 0.00000 -0.02662 -0.02651 2.04431 A2 2.09135 0.00003 0.00000 -0.01278 -0.01281 2.07854 A3 2.00089 0.00003 0.00000 -0.00070 -0.00283 1.99806 A4 2.14840 0.00106 0.00000 -0.02097 -0.02538 2.12302 A5 2.02835 -0.00001 0.00000 0.05115 0.05219 2.08054 A6 2.03613 -0.00112 0.00000 -0.00563 -0.00491 2.03122 A7 1.80895 0.00003 0.00000 -0.01771 -0.02557 1.78338 A8 2.05128 0.00029 0.00000 0.03328 0.03366 2.08495 A9 2.11354 -0.00085 0.00000 -0.02944 -0.02861 2.08493 A10 1.76661 0.00079 0.00000 -0.04229 -0.03775 1.72886 A11 1.59905 -0.00011 0.00000 0.02740 0.02904 1.62809 A12 1.99546 0.00018 0.00000 0.01201 0.01173 2.00719 A13 1.80072 0.00074 0.00000 0.04003 0.03124 1.83197 A14 1.62375 -0.00119 0.00000 -0.04743 -0.04480 1.57895 A15 1.74686 0.00061 0.00000 0.02994 0.03380 1.78066 A16 2.03993 0.00033 0.00000 0.00102 0.00184 2.04177 A17 2.12156 -0.00068 0.00000 -0.01481 -0.01420 2.10736 A18 1.99764 0.00025 0.00000 -0.00018 -0.00052 1.99712 A19 2.07527 0.00187 0.00000 -0.00479 -0.00955 2.06572 A20 2.07365 -0.00041 0.00000 0.02936 0.02974 2.10339 A21 2.08486 -0.00184 0.00000 -0.04299 -0.04117 2.04370 A22 2.06261 -0.00074 0.00000 -0.03236 -0.03238 2.03023 A23 2.11280 -0.00063 0.00000 0.00421 0.00480 2.11760 A24 1.99606 0.00044 0.00000 0.00568 0.00491 2.00096 A25 1.79866 0.00049 0.00000 0.01901 0.01172 1.81038 A26 1.74754 0.00115 0.00000 0.04262 0.04644 1.79399 A27 1.62220 -0.00092 0.00000 0.01821 0.02011 1.64232 A28 1.81512 -0.00037 0.00000 -0.00770 -0.01325 1.80187 A29 1.58148 0.00062 0.00000 0.07241 0.07312 1.65460 A30 1.74847 0.00170 0.00000 -0.01562 -0.01192 1.73655 D1 3.01798 0.00082 0.00000 -0.01241 -0.01492 3.00306 D2 0.28430 0.00128 0.00000 -0.08018 -0.08170 0.20261 D3 -0.65740 0.00007 0.00000 -0.09478 -0.09413 -0.75153 D4 2.89211 0.00053 0.00000 -0.16255 -0.16090 2.73121 D5 -1.06623 0.00074 0.00000 -0.12513 -0.12213 -1.18836 D6 -2.99707 -0.00038 0.00000 -0.07737 -0.07397 -3.07104 D7 0.68593 0.00032 0.00000 -0.11384 -0.11316 0.57277 D8 1.66577 0.00052 0.00000 -0.04488 -0.04458 1.62119 D9 -0.26507 -0.00059 0.00000 0.00287 0.00358 -0.26149 D10 -2.86525 0.00011 0.00000 -0.03360 -0.03561 -2.90086 D11 -0.09882 0.00052 0.00000 0.22567 0.22607 0.12725 D12 1.96966 0.00065 0.00000 0.22024 0.21981 2.18946 D13 -2.29767 0.00073 0.00000 0.21381 0.21321 -2.08446 D14 2.03418 0.00118 0.00000 0.23798 0.23891 2.27309 D15 -2.18052 0.00132 0.00000 0.23256 0.23265 -1.94788 D16 -0.16466 0.00139 0.00000 0.22612 0.22604 0.06138 D17 -2.23834 0.00144 0.00000 0.25142 0.25226 -1.98609 D18 -0.16986 0.00157 0.00000 0.24600 0.24599 0.07613 D19 1.84600 0.00165 0.00000 0.23956 0.23939 2.08539 D20 1.19525 -0.00152 0.00000 -0.12468 -0.12673 1.06853 D21 -1.61229 0.00008 0.00000 -0.05617 -0.05528 -1.66757 D22 -0.55611 -0.00065 0.00000 -0.09192 -0.09224 -0.64835 D23 2.91953 0.00095 0.00000 -0.02341 -0.02080 2.89874 D24 3.12881 -0.00052 0.00000 -0.06399 -0.06719 3.06162 D25 0.32127 0.00108 0.00000 0.00452 0.00426 0.32553 D26 0.56364 0.00217 0.00000 0.00254 0.00242 0.56606 D27 -3.09574 0.00031 0.00000 -0.04440 -0.04244 -3.13818 D28 -2.91418 0.00084 0.00000 -0.05232 -0.05303 -2.96720 D29 -0.29037 -0.00101 0.00000 -0.09926 -0.09789 -0.38826 D30 1.10837 -0.00072 0.00000 -0.06534 -0.06719 1.04118 D31 -1.62530 -0.00027 0.00000 -0.13311 -0.13396 -1.75927 D32 0.00622 -0.00064 0.00000 0.18519 0.18506 0.19128 D33 -2.07594 0.00001 0.00000 0.19894 0.19928 -1.87666 D34 2.20179 -0.00073 0.00000 0.17993 0.18017 2.38196 D35 -2.13665 -0.00080 0.00000 0.19062 0.19048 -1.94617 D36 2.06437 -0.00016 0.00000 0.20438 0.20471 2.26908 D37 0.05892 -0.00090 0.00000 0.18537 0.18559 0.24451 D38 2.12758 -0.00079 0.00000 0.18119 0.18052 2.30809 D39 0.04542 -0.00015 0.00000 0.19495 0.19474 0.24015 D40 -1.96004 -0.00089 0.00000 0.17594 0.17562 -1.78441 D41 -1.15373 0.00189 0.00000 -0.06786 -0.06498 -1.21871 D42 1.65164 0.00056 0.00000 -0.12272 -0.12043 1.53121 Item Value Threshold Converged? Maximum Force 0.005066 0.000450 NO RMS Force 0.001095 0.000300 NO Maximum Displacement 0.400043 0.001800 NO RMS Displacement 0.130619 0.001200 NO Predicted change in Energy=-2.195990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169934 -0.568019 0.236367 2 6 0 0.094915 0.345071 1.241676 3 6 0 1.231553 0.251645 2.026756 4 6 0 0.860685 -1.510437 3.142173 5 6 0 -0.289737 -2.046405 2.591365 6 6 0 -0.268921 -2.419157 1.253214 7 1 0 -1.131527 -0.506833 -0.240694 8 1 0 -0.708098 0.940204 1.633760 9 1 0 -1.256589 -1.840076 3.030350 10 1 0 0.669879 -2.780747 0.873502 11 1 0 -1.135714 -2.837102 0.776425 12 1 0 0.628889 -0.878526 -0.410703 13 1 0 1.370281 0.940132 2.839453 14 1 0 2.137472 -0.135184 1.600149 15 1 0 1.795746 -1.924484 2.815607 16 1 0 0.866274 -1.142046 4.150803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383663 0.000000 3 C 2.416921 1.384567 0.000000 4 C 3.223978 2.764273 2.118167 0.000000 5 C 2.783162 2.772864 2.813208 1.383518 0.000000 6 C 2.114353 2.788095 3.159585 2.381165 1.389253 7 H 1.075171 2.104120 3.361662 4.052150 3.331583 8 H 2.125339 1.073659 2.095425 3.277504 3.164154 9 H 3.256576 3.130621 3.401963 2.145697 1.081704 10 H 2.450998 3.199511 3.292548 2.607098 2.100279 11 H 2.524506 3.443419 4.087498 3.367850 2.152878 12 H 1.073887 2.124306 2.753489 3.616071 3.349661 13 H 3.379768 2.129212 1.074121 2.521233 3.425874 14 H 2.715026 2.128659 1.073462 2.428857 3.244475 15 H 3.515163 3.243604 2.382465 1.073509 2.101045 16 H 4.089749 3.357013 2.566589 1.073815 2.141513 6 7 8 9 10 6 C 0.000000 7 H 2.575429 0.000000 8 H 3.409252 2.405574 0.000000 9 H 2.114009 3.534530 3.159314 0.000000 10 H 1.075302 3.107600 4.040085 3.041074 0.000000 11 H 1.073934 2.542577 3.896912 2.467560 1.809078 12 H 2.438899 1.807242 3.045512 4.039858 2.295497 13 H 4.060537 4.223749 2.402780 3.829679 4.266200 14 H 3.335810 3.770038 3.042180 4.058544 3.111406 15 H 2.636024 4.463142 3.984023 3.061044 2.402610 16 H 3.363883 4.866205 3.626282 2.499842 3.669416 11 12 13 14 15 11 H 0.000000 12 H 2.891213 0.000000 13 H 4.980320 3.797459 0.000000 14 H 4.323497 2.621433 1.811287 0.000000 15 H 3.685728 3.586734 2.896138 2.189911 0.000000 16 H 4.274062 4.575275 2.511797 3.022508 1.805236 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 1.121877 -1.165613 0.106530 2 6 0 1.377899 0.091979 -0.410616 3 6 0 0.987228 1.243160 0.252094 4 6 0 -1.123825 1.147579 0.107353 5 6 0 -1.388481 -0.095280 -0.439803 6 6 0 -0.985919 -1.224545 0.262143 7 1 0 1.337547 -2.008645 -0.524958 8 1 0 1.593567 0.194021 -1.457429 9 1 0 -1.540032 -0.205413 -1.505161 10 1 0 -0.999131 -1.149155 1.334718 11 1 0 -1.164231 -2.212371 -0.119613 12 1 0 1.281101 -1.341839 1.153824 13 1 0 1.145378 2.199073 -0.211538 14 1 0 0.974733 1.255969 1.325406 15 1 0 -1.209837 1.238762 1.173518 16 1 0 -1.351769 2.045913 -0.434972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5635358 3.7892009 2.4155028 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 229.4173232290 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) = -231.600168623 A.U. after 14 cycles Convg = 0.8693D-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 -0.004742111 0.001480549 -0.000620205 2 6 0.013947315 0.005153538 0.003958713 3 6 -0.007387524 0.004582591 -0.001786641 4 6 -0.002505663 -0.005830799 0.003722732 5 6 -0.001277103 0.000467289 -0.006381943 6 6 -0.001240805 0.001211640 0.001547847 7 1 0.000857783 -0.001683596 -0.002416932 8 1 -0.004280956 -0.003293276 0.000826735 9 1 0.005920086 -0.000022061 0.001624032 10 1 -0.000716692 0.000713016 -0.003507574 11 1 -0.000800424 0.000398732 0.001565436 12 1 0.000923991 -0.004591643 0.002244910 13 1 0.001073031 0.001365299 -0.001376215 14 1 0.000012357 -0.001366475 -0.000054200 15 1 0.001494823 0.000814172 0.000747224 16 1 -0.001278108 0.000601025 -0.000093918 ------------------------------------------------------------------- Cartesian Forces: Max 0.013947315 RMS 0.003462451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006140928 RMS 0.001937553 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 17 18 20 21 22 23 24 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 --- -0.20546 0.00247 0.01073 0.01784 0.01841 Eigenvalues --- 0.02111 0.02336 0.03104 0.03552 0.04461 Eigenvalues --- 0.04677 0.05322 0.05429 0.05777 0.05935 Eigenvalues --- 0.06237 0.06400 0.07010 0.07397 0.07521 Eigenvalues --- 0.07627 0.09094 0.10210 0.11376 0.15290 Eigenvalues --- 0.16874 0.18074 0.28188 0.32631 0.33626 Eigenvalues --- 0.35026 0.35144 0.35230 0.35486 0.35764 Eigenvalues --- 0.35778 0.35934 0.35968 0.40121 0.43655 Eigenvalues --- 0.45515 0.652011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56793 -0.54825 -0.23944 0.23324 0.22898 R12 D25 D27 D24 D2 1 -0.22676 0.11424 0.11236 0.10603 -0.10365 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05479 -0.23944 -0.00606 -0.20546 2 R2 0.00413 0.00200 -0.00116 0.00247 3 R3 0.00304 0.00378 0.00231 0.01073 4 R4 -0.05342 0.23324 -0.00188 0.01784 5 R5 0.00004 -0.00303 0.00102 0.01841 6 R6 0.58244 -0.54825 0.00037 0.02111 7 R7 -0.00405 -0.00259 -0.00028 0.02336 8 R8 -0.00296 -0.00313 -0.00106 0.03104 9 R9 -0.05321 0.22898 0.00013 0.03552 10 R10 -0.00296 -0.00338 -0.00137 0.04461 11 R11 -0.00405 -0.00213 0.00010 0.04677 12 R12 0.05172 -0.22676 0.00304 0.05322 13 R13 0.00002 0.00546 -0.00038 0.05429 14 R14 0.00304 0.00323 0.00394 0.05777 15 R15 0.00413 0.00170 -0.00029 0.05935 16 R16 -0.58086 0.56793 0.00044 0.06237 17 A1 -0.03870 0.04364 -0.00127 0.06400 18 A2 -0.01443 0.03311 -0.00245 0.07010 19 A3 -0.03005 0.00146 -0.00324 0.07397 20 A4 -0.00902 0.00721 0.00023 0.07521 21 A5 -0.00269 -0.00407 -0.00187 0.07627 22 A6 0.01175 -0.00181 0.00509 0.09094 23 A7 -0.10979 0.09327 0.00591 0.10210 24 A8 0.05028 -0.03174 0.00004 0.11376 25 A9 0.01987 -0.02676 0.00172 0.15290 26 A10 -0.05309 -0.00397 -0.00625 0.16874 27 A11 -0.00681 0.01710 0.00089 0.18074 28 A12 0.01281 0.00629 0.00243 0.28188 29 A13 -0.10876 0.07243 0.00195 0.32631 30 A14 0.00395 0.04518 -0.00437 0.33626 31 A15 -0.02925 0.01078 -0.00007 0.35026 32 A16 0.01022 -0.02863 0.00021 0.35144 33 A17 0.03805 -0.04752 0.00045 0.35230 34 A18 0.02792 0.00776 -0.00072 0.35486 35 A19 0.00902 -0.01198 -0.00010 0.35764 36 A20 0.00300 -0.00013 0.00006 0.35778 37 A21 -0.01181 0.00844 -0.00013 0.35934 38 A22 -0.02442 0.04182 0.00092 0.35968 39 A23 -0.05343 0.03898 0.00158 0.40121 40 A24 -0.01603 -0.00114 0.00366 0.43655 41 A25 0.11072 -0.09497 -0.00333 0.45515 42 A26 0.03530 -0.01611 0.00844 0.65201 43 A27 -0.00830 -0.02041 0.000001000.00000 44 A28 0.10737 -0.09036 0.000001000.00000 45 A29 0.01322 -0.02913 0.000001000.00000 46 A30 0.05031 -0.02698 0.000001000.00000 47 D1 0.15639 -0.09949 0.000001000.00000 48 D2 0.15398 -0.10365 0.000001000.00000 49 D3 0.00538 0.03316 0.000001000.00000 50 D4 0.00297 0.02901 0.000001000.00000 51 D5 0.05434 -0.05203 0.000001000.00000 52 D6 0.17130 -0.09605 0.000001000.00000 53 D7 -0.01497 0.01714 0.000001000.00000 54 D8 0.05415 -0.04846 0.000001000.00000 55 D9 0.17111 -0.09248 0.000001000.00000 56 D10 -0.01516 0.02070 0.000001000.00000 57 D11 -0.00886 -0.00181 0.000001000.00000 58 D12 -0.01352 -0.00684 0.000001000.00000 59 D13 0.01295 0.01311 0.000001000.00000 60 D14 -0.01017 -0.00660 0.000001000.00000 61 D15 -0.01483 -0.01162 0.000001000.00000 62 D16 0.01164 0.00833 0.000001000.00000 63 D17 -0.00598 0.00278 0.000001000.00000 64 D18 -0.01064 -0.00224 0.000001000.00000 65 D19 0.01583 0.01771 0.000001000.00000 66 D20 -0.05775 0.06280 0.000001000.00000 67 D21 -0.05567 0.07101 0.000001000.00000 68 D22 -0.00566 -0.02049 0.000001000.00000 69 D23 -0.00357 -0.01229 0.000001000.00000 70 D24 -0.15819 0.10603 0.000001000.00000 71 D25 -0.15610 0.11424 0.000001000.00000 72 D26 0.01061 -0.03941 0.000001000.00000 73 D27 -0.17322 0.11236 0.000001000.00000 74 D28 0.01183 -0.04912 0.000001000.00000 75 D29 -0.17200 0.10265 0.000001000.00000 76 D30 0.05922 -0.03839 0.000001000.00000 77 D31 0.05681 -0.04254 0.000001000.00000 78 D32 0.00528 -0.00572 0.000001000.00000 79 D33 0.00284 -0.02039 0.000001000.00000 80 D34 0.00753 -0.00788 0.000001000.00000 81 D35 -0.01394 -0.00701 0.000001000.00000 82 D36 -0.01637 -0.02169 0.000001000.00000 83 D37 -0.01169 -0.00917 0.000001000.00000 84 D38 0.01303 0.00044 0.000001000.00000 85 D39 0.01060 -0.01423 0.000001000.00000 86 D40 0.01528 -0.00172 0.000001000.00000 87 D41 -0.05619 0.03044 0.000001000.00000 88 D42 -0.05497 0.02073 0.000001000.00000 RFO step: Lambda0=1.787152988D-04 Lambda=-2.79474159D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04415220 RMS(Int)= 0.00116203 Iteration 2 RMS(Cart)= 0.00123068 RMS(Int)= 0.00043220 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00043220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61474 0.00448 0.00000 0.00348 0.00324 2.61798 R2 2.03178 0.00021 0.00000 -0.00037 -0.00037 2.03141 R3 2.02935 0.00066 0.00000 0.00047 0.00047 2.02982 R4 2.61645 -0.00614 0.00000 -0.00518 -0.00506 2.61139 R5 2.02892 0.00168 0.00000 0.00747 0.00747 2.03639 R6 4.00276 0.00397 0.00000 -0.02828 -0.02812 3.97464 R7 2.02979 -0.00003 0.00000 0.00053 0.00053 2.03033 R8 2.02855 0.00052 0.00000 0.00151 0.00151 2.03006 R9 2.61447 -0.00102 0.00000 0.00470 0.00468 2.61915 R10 2.02864 0.00076 0.00000 0.00247 0.00247 2.03111 R11 2.02922 0.00011 0.00000 -0.00015 -0.00015 2.02907 R12 2.62531 -0.00176 0.00000 -0.01706 -0.01688 2.60843 R13 2.04412 -0.00464 0.00000 -0.00668 -0.00668 2.03744 R14 2.03203 0.00037 0.00000 -0.00047 -0.00047 2.03156 R15 2.02944 -0.00020 0.00000 -0.00094 -0.00094 2.02851 R16 3.99555 -0.00301 0.00000 -0.01445 -0.01464 3.98091 A1 2.04431 0.00042 0.00000 0.01188 0.01158 2.05589 A2 2.07854 0.00190 0.00000 0.03066 0.02998 2.10852 A3 1.99806 -0.00037 0.00000 -0.00149 -0.00315 1.99491 A4 2.12302 0.00404 0.00000 0.01735 0.01657 2.13959 A5 2.08054 -0.00549 0.00000 -0.04402 -0.04388 2.03666 A6 2.03122 0.00104 0.00000 0.01385 0.01365 2.04487 A7 1.78338 -0.00018 0.00000 0.01838 0.01772 1.80111 A8 2.08495 -0.00028 0.00000 -0.01169 -0.01222 2.07273 A9 2.08493 0.00006 0.00000 0.00179 0.00190 2.08683 A10 1.72886 0.00240 0.00000 0.02662 0.02704 1.75590 A11 1.62809 -0.00173 0.00000 -0.01200 -0.01183 1.61626 A12 2.00719 -0.00003 0.00000 -0.00630 -0.00639 2.00080 A13 1.83197 -0.00154 0.00000 -0.01050 -0.01132 1.82065 A14 1.57895 -0.00050 0.00000 0.01586 0.01636 1.59531 A15 1.78066 0.00107 0.00000 -0.00987 -0.00978 1.77088 A16 2.04177 0.00139 0.00000 0.00482 0.00480 2.04657 A17 2.10736 -0.00062 0.00000 0.00247 0.00263 2.10999 A18 1.99712 -0.00016 0.00000 -0.00399 -0.00402 1.99310 A19 2.06572 0.00504 0.00000 0.02149 0.02077 2.08648 A20 2.10339 -0.00606 0.00000 -0.03201 -0.03283 2.07056 A21 2.04370 0.00123 0.00000 0.02988 0.02995 2.07364 A22 2.03023 0.00133 0.00000 0.01912 0.01909 2.04931 A23 2.11760 -0.00049 0.00000 0.00635 0.00616 2.12376 A24 2.00096 -0.00023 0.00000 -0.00717 -0.00760 1.99336 A25 1.81038 0.00020 0.00000 -0.00174 -0.00261 1.80777 A26 1.79399 -0.00014 0.00000 -0.02557 -0.02499 1.76900 A27 1.64232 -0.00345 0.00000 -0.04353 -0.04303 1.59929 A28 1.80187 -0.00001 0.00000 0.00709 0.00673 1.80860 A29 1.65460 -0.00225 0.00000 -0.04487 -0.04503 1.60957 A30 1.73655 0.00103 0.00000 0.00061 0.00109 1.73765 D1 3.00306 -0.00081 0.00000 -0.01775 -0.01799 2.98507 D2 0.20261 0.00040 0.00000 0.02366 0.02305 0.22566 D3 -0.75153 0.00235 0.00000 0.05093 0.05160 -0.69993 D4 2.73121 0.00357 0.00000 0.09234 0.09264 2.82385 D5 -1.18836 0.00311 0.00000 0.04607 0.04650 -1.14185 D6 -3.07104 0.00041 0.00000 0.00621 0.00688 -3.06416 D7 0.57277 0.00095 0.00000 0.04366 0.04396 0.61673 D8 1.62119 0.00069 0.00000 -0.00501 -0.00532 1.61588 D9 -0.26149 -0.00201 0.00000 -0.04487 -0.04494 -0.30644 D10 -2.90086 -0.00147 0.00000 -0.00742 -0.00786 -2.90873 D11 0.12725 -0.00077 0.00000 -0.06496 -0.06492 0.06233 D12 2.18946 0.00029 0.00000 -0.05665 -0.05670 2.13276 D13 -2.08446 0.00012 0.00000 -0.05803 -0.05808 -2.14254 D14 2.27309 -0.00026 0.00000 -0.06187 -0.06159 2.21150 D15 -1.94788 0.00080 0.00000 -0.05356 -0.05338 -2.00126 D16 0.06138 0.00063 0.00000 -0.05494 -0.05475 0.00663 D17 -1.98609 -0.00031 0.00000 -0.06701 -0.06690 -2.05299 D18 0.07613 0.00076 0.00000 -0.05870 -0.05868 0.01745 D19 2.08539 0.00059 0.00000 -0.06008 -0.06006 2.02533 D20 1.06853 -0.00038 0.00000 0.03085 0.03064 1.09916 D21 -1.66757 -0.00131 0.00000 -0.02947 -0.02860 -1.69617 D22 -0.64835 0.00058 0.00000 0.01639 0.01609 -0.63227 D23 2.89874 -0.00035 0.00000 -0.04393 -0.04315 2.85559 D24 3.06162 -0.00053 0.00000 0.01138 0.01083 3.07245 D25 0.32553 -0.00146 0.00000 -0.04893 -0.04841 0.27712 D26 0.56606 -0.00057 0.00000 -0.01465 -0.01506 0.55100 D27 -3.13818 0.00055 0.00000 0.01823 0.01807 -3.12011 D28 -2.96720 -0.00141 0.00000 0.02927 0.02974 -2.93747 D29 -0.38826 -0.00030 0.00000 0.06215 0.06287 -0.32539 D30 1.04118 -0.00097 0.00000 0.00894 0.00879 1.04997 D31 -1.75927 0.00025 0.00000 0.05035 0.04983 -1.70943 D32 0.19128 -0.00106 0.00000 -0.05925 -0.05915 0.13213 D33 -1.87666 -0.00175 0.00000 -0.06688 -0.06672 -1.94338 D34 2.38196 -0.00118 0.00000 -0.04942 -0.04939 2.33256 D35 -1.94617 -0.00156 0.00000 -0.06065 -0.06031 -2.00648 D36 2.26908 -0.00224 0.00000 -0.06828 -0.06788 2.20120 D37 0.24451 -0.00167 0.00000 -0.05081 -0.05055 0.19396 D38 2.30809 -0.00015 0.00000 -0.04164 -0.04184 2.26626 D39 0.24015 -0.00084 0.00000 -0.04926 -0.04941 0.19075 D40 -1.78441 -0.00027 0.00000 -0.03180 -0.03208 -1.81649 D41 -1.21871 0.00160 0.00000 0.02718 0.02741 -1.19130 D42 1.53121 0.00076 0.00000 0.07110 0.07220 1.60341 Item Value Threshold Converged? Maximum Force 0.006141 0.000450 NO RMS Force 0.001938 0.000300 NO Maximum Displacement 0.135562 0.001800 NO RMS Displacement 0.044093 0.001200 NO Predicted change in Energy=-1.469273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141051 -0.571999 0.224590 2 6 0 0.108831 0.345325 1.232232 3 6 0 1.214952 0.262751 2.056422 4 6 0 0.883825 -1.516814 3.127555 5 6 0 -0.280830 -2.033498 2.582030 6 6 0 -0.303903 -2.403601 1.252451 7 1 0 -1.092666 -0.523185 -0.273017 8 1 0 -0.736347 0.905059 1.597774 9 1 0 -1.215487 -1.843478 3.084778 10 1 0 0.611084 -2.772559 0.825361 11 1 0 -1.192519 -2.789201 0.789909 12 1 0 0.657934 -0.950263 -0.385582 13 1 0 1.311325 0.964685 2.864101 14 1 0 2.147283 -0.092648 1.658323 15 1 0 1.814383 -1.929051 2.782082 16 1 0 0.908360 -1.163484 4.141195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385376 0.000000 3 C 2.427171 1.381887 0.000000 4 C 3.220288 2.767747 2.103289 0.000000 5 C 2.777236 2.762714 2.790411 1.385995 0.000000 6 C 2.106605 2.779811 3.172180 2.390210 1.380321 7 H 1.074973 2.112742 3.371808 4.056810 3.330378 8 H 2.102787 1.077612 2.104872 3.290996 3.132311 9 H 3.309343 3.158576 3.376500 2.125006 1.078168 10 H 2.401895 3.184180 3.330657 2.636547 2.104188 11 H 2.518165 3.422632 4.088323 3.375613 2.148013 12 H 1.074137 2.144151 2.782994 3.565689 3.295663 13 H 3.381983 2.119574 1.074404 2.531798 3.406409 14 H 2.742597 2.128065 1.074259 2.404833 3.242818 15 H 3.493720 3.237859 2.385351 1.074816 2.107332 16 H 4.097672 3.373102 2.544489 1.073737 2.145249 6 7 8 9 10 6 C 0.000000 7 H 2.546599 0.000000 8 H 3.354621 2.380484 0.000000 9 H 2.121826 3.610131 3.161520 0.000000 10 H 1.075053 3.028017 3.992126 3.050331 0.000000 11 H 1.073439 2.504918 3.808976 2.482206 1.804028 12 H 2.391752 1.805455 3.052857 4.043629 2.188457 13 H 4.068381 4.223084 2.408339 3.784079 4.314370 14 H 3.393163 3.796408 3.051951 4.050729 3.199322 15 H 2.655580 4.445338 3.992617 3.046155 2.447078 16 H 3.369319 4.888697 3.667822 2.467617 3.697601 11 12 13 14 15 11 H 0.000000 12 H 2.861407 0.000000 13 H 4.966202 3.828104 0.000000 14 H 4.379478 2.670433 1.808502 0.000000 15 H 3.708109 3.511338 2.938282 2.178540 0.000000 16 H 4.276420 4.538710 2.514449 2.974269 1.803929 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 1.124376 -1.161467 0.132165 2 6 0 1.379692 0.091982 -0.399762 3 6 0 0.975306 1.259567 0.218970 4 6 0 -1.123225 1.144725 0.136485 5 6 0 -1.376586 -0.093721 -0.431881 6 6 0 -0.978642 -1.239382 0.227199 7 1 0 1.340553 -2.018907 -0.479088 8 1 0 1.573513 0.138082 -1.458798 9 1 0 -1.575099 -0.145574 -1.490348 10 1 0 -0.972704 -1.215438 1.301969 11 1 0 -1.139949 -2.214971 -0.190506 12 1 0 1.209314 -1.338692 1.188170 13 1 0 1.142029 2.194932 -0.282665 14 1 0 0.978784 1.319764 1.291536 15 1 0 -1.195779 1.219570 1.206235 16 1 0 -1.366187 2.051003 -0.385568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5428670 3.8314249 2.4149092 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 229.6723612996 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) = -231.601538977 A.U. after 14 cycles Convg = 0.2453D-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 -0.002191409 0.003778558 0.000729253 2 6 0.000620990 0.000698051 -0.004686075 3 6 -0.001169664 0.002750941 0.000526286 4 6 0.000280816 -0.002305104 -0.000786458 5 6 0.000984999 -0.003315686 0.003667462 6 6 -0.000325453 -0.001616955 -0.000706264 7 1 0.001107559 0.000301718 -0.001984037 8 1 0.000495571 -0.001597096 0.001232722 9 1 0.001467153 0.000924781 -0.001841628 10 1 -0.000495507 -0.000461013 -0.000527385 11 1 -0.001446975 0.000047756 0.002410681 12 1 0.001416232 0.000339401 0.002135184 13 1 0.001119530 0.000263096 -0.000337078 14 1 -0.000442976 -0.000155576 -0.000760835 15 1 0.000616749 0.000927803 0.000616427 16 1 -0.002037615 -0.000580675 0.000311744 ------------------------------------------------------------------- Cartesian Forces: Max 0.004686075 RMS 0.001620422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003976133 RMS 0.000904069 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 21 22 23 24 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 --- -0.20395 0.00315 0.00805 0.01697 0.01932 Eigenvalues --- 0.02127 0.03000 0.03471 0.03698 0.04345 Eigenvalues --- 0.04697 0.05188 0.05396 0.05830 0.06029 Eigenvalues --- 0.06282 0.06398 0.07023 0.07398 0.07563 Eigenvalues --- 0.07755 0.09057 0.10265 0.11442 0.15224 Eigenvalues --- 0.16912 0.17994 0.28195 0.32369 0.33656 Eigenvalues --- 0.35027 0.35147 0.35229 0.35486 0.35764 Eigenvalues --- 0.35778 0.35935 0.35970 0.40131 0.43073 Eigenvalues --- 0.45506 0.597781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.57331 -0.54061 -0.24188 0.23272 0.22756 R12 D25 D2 D24 D27 1 -0.22549 0.11646 -0.11110 0.10881 0.10794 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05436 -0.24188 0.00065 -0.20395 2 R2 0.00403 0.00209 -0.00103 0.00315 3 R3 0.00294 0.00345 -0.00251 0.00805 4 R4 -0.05417 0.23272 0.00003 0.01697 5 R5 -0.00005 -0.00483 -0.00006 0.01932 6 R6 0.58128 -0.54061 0.00006 0.02127 7 R7 -0.00415 -0.00253 -0.00014 0.03000 8 R8 -0.00306 -0.00311 0.00000 0.03471 9 R9 -0.05246 0.22756 -0.00004 0.03698 10 R10 -0.00306 -0.00345 0.00048 0.04345 11 R11 -0.00415 -0.00202 0.00054 0.04697 12 R12 0.05149 -0.22549 -0.00020 0.05188 13 R13 -0.00004 0.00341 0.00020 0.05396 14 R14 0.00294 0.00345 -0.00020 0.05830 15 R15 0.00403 0.00158 -0.00008 0.06029 16 R16 -0.58330 0.57331 -0.00010 0.06282 17 A1 -0.03660 0.04163 0.00041 0.06398 18 A2 -0.00902 0.03494 -0.00042 0.07023 19 A3 -0.02682 -0.00239 0.00023 0.07398 20 A4 -0.00621 0.01052 -0.00052 0.07563 21 A5 -0.00331 -0.00558 0.00067 0.07755 22 A6 0.00923 -0.00210 -0.00007 0.09057 23 A7 -0.10985 0.09184 0.00043 0.10265 24 A8 0.05381 -0.03629 -0.00004 0.11442 25 A9 0.02190 -0.02611 -0.00142 0.15224 26 A10 -0.05434 0.00294 0.00133 0.16912 27 A11 -0.00705 0.01366 -0.00071 0.17994 28 A12 0.01391 0.00549 -0.00032 0.28195 29 A13 -0.10781 0.07250 0.00158 0.32369 30 A14 0.00463 0.04287 -0.00075 0.33656 31 A15 -0.03048 0.01144 0.00002 0.35027 32 A16 0.01020 -0.02905 0.00023 0.35147 33 A17 0.03704 -0.04510 0.00011 0.35229 34 A18 0.02783 0.00694 0.00006 0.35486 35 A19 0.00591 -0.01033 -0.00002 0.35764 36 A20 0.00449 -0.00081 0.00013 0.35778 37 A21 -0.01054 0.00821 0.00012 0.35935 38 A22 -0.02197 0.03525 -0.00024 0.35970 39 A23 -0.05168 0.03906 -0.00006 0.40131 40 A24 -0.01318 -0.00209 0.00133 0.43073 41 A25 0.11211 -0.10014 0.00233 0.45506 42 A26 0.03576 -0.01831 0.00688 0.59778 43 A27 -0.01278 -0.02240 0.000001000.00000 44 A28 0.10866 -0.08704 0.000001000.00000 45 A29 0.01090 -0.03020 0.000001000.00000 46 A30 0.04872 -0.02465 0.000001000.00000 47 D1 0.15515 -0.10339 0.000001000.00000 48 D2 0.15396 -0.11110 0.000001000.00000 49 D3 0.00066 0.04553 0.000001000.00000 50 D4 -0.00053 0.03782 0.000001000.00000 51 D5 0.05560 -0.05045 0.000001000.00000 52 D6 0.17164 -0.09927 0.000001000.00000 53 D7 -0.01360 0.01402 0.000001000.00000 54 D8 0.05421 -0.04341 0.000001000.00000 55 D9 0.17025 -0.09222 0.000001000.00000 56 D10 -0.01500 0.02107 0.000001000.00000 57 D11 -0.00553 -0.01028 0.000001000.00000 58 D12 -0.01149 -0.01550 0.000001000.00000 59 D13 0.01449 0.00312 0.000001000.00000 60 D14 -0.00990 -0.01421 0.000001000.00000 61 D15 -0.01585 -0.01942 0.000001000.00000 62 D16 0.01013 -0.00081 0.000001000.00000 63 D17 -0.00486 -0.00503 0.000001000.00000 64 D18 -0.01082 -0.01024 0.000001000.00000 65 D19 0.01516 0.00838 0.000001000.00000 66 D20 -0.05820 0.06313 0.000001000.00000 67 D21 -0.05564 0.07078 0.000001000.00000 68 D22 -0.00640 -0.01819 0.000001000.00000 69 D23 -0.00384 -0.01053 0.000001000.00000 70 D24 -0.15936 0.10881 0.000001000.00000 71 D25 -0.15680 0.11646 0.000001000.00000 72 D26 0.01291 -0.04271 0.000001000.00000 73 D27 -0.17247 0.10794 0.000001000.00000 74 D28 0.01333 -0.05217 0.000001000.00000 75 D29 -0.17206 0.09848 0.000001000.00000 76 D30 0.05476 -0.03445 0.000001000.00000 77 D31 0.05357 -0.04216 0.000001000.00000 78 D32 0.00276 -0.00398 0.000001000.00000 79 D33 0.00308 -0.01627 0.000001000.00000 80 D34 0.00841 -0.00499 0.000001000.00000 81 D35 -0.01575 -0.00294 0.000001000.00000 82 D36 -0.01543 -0.01523 0.000001000.00000 83 D37 -0.01010 -0.00395 0.000001000.00000 84 D38 0.01032 0.00710 0.000001000.00000 85 D39 0.01065 -0.00519 0.000001000.00000 86 D40 0.01597 0.00609 0.000001000.00000 87 D41 -0.05429 0.03043 0.000001000.00000 88 D42 -0.05388 0.02097 0.000001000.00000 RFO step: Lambda0=2.051626396D-06 Lambda=-1.09944052D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03588217 RMS(Int)= 0.00081722 Iteration 2 RMS(Cart)= 0.00090812 RMS(Int)= 0.00019281 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00019281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61798 -0.00226 0.00000 -0.00802 -0.00798 2.61001 R2 2.03141 -0.00005 0.00000 -0.00117 -0.00117 2.03023 R3 2.02982 -0.00028 0.00000 -0.00003 -0.00003 2.02979 R4 2.61139 -0.00006 0.00000 0.00578 0.00587 2.61726 R5 2.03639 -0.00080 0.00000 0.00009 0.00009 2.03648 R6 3.97464 0.00317 0.00000 -0.01726 -0.01719 3.95745 R7 2.03033 0.00002 0.00000 0.00030 0.00030 2.03063 R8 2.03006 -0.00005 0.00000 0.00115 0.00115 2.03120 R9 2.61915 -0.00095 0.00000 -0.00285 -0.00291 2.61624 R10 2.03111 -0.00002 0.00000 -0.00056 -0.00056 2.03054 R11 2.02907 0.00006 0.00000 0.00129 0.00129 2.03036 R12 2.60843 -0.00001 0.00000 0.00757 0.00749 2.61592 R13 2.03744 -0.00197 0.00000 0.00217 0.00217 2.03962 R14 2.03156 -0.00005 0.00000 -0.00171 -0.00171 2.02985 R15 2.02851 0.00014 0.00000 0.00160 0.00160 2.03010 R16 3.98091 0.00398 0.00000 -0.00216 -0.00223 3.97868 A1 2.05589 0.00009 0.00000 0.02255 0.02255 2.07845 A2 2.10852 -0.00065 0.00000 -0.03397 -0.03403 2.07450 A3 1.99491 0.00026 0.00000 -0.00196 -0.00206 1.99285 A4 2.13959 0.00108 0.00000 -0.02241 -0.02275 2.11684 A5 2.03666 -0.00016 0.00000 0.01480 0.01432 2.05097 A6 2.04487 -0.00112 0.00000 -0.00727 -0.00747 2.03740 A7 1.80111 0.00018 0.00000 0.01284 0.01288 1.81399 A8 2.07273 0.00015 0.00000 0.00570 0.00553 2.07826 A9 2.08683 -0.00037 0.00000 -0.01195 -0.01211 2.07472 A10 1.75590 0.00052 0.00000 0.00225 0.00228 1.75818 A11 1.61626 -0.00022 0.00000 0.01248 0.01245 1.62870 A12 2.00080 -0.00004 0.00000 -0.00871 -0.00881 1.99199 A13 1.82065 0.00022 0.00000 0.00991 0.00965 1.83030 A14 1.59531 -0.00063 0.00000 0.01628 0.01608 1.61140 A15 1.77088 0.00083 0.00000 -0.00214 -0.00194 1.76894 A16 2.04657 0.00094 0.00000 0.01049 0.01027 2.05684 A17 2.10999 -0.00140 0.00000 -0.02308 -0.02304 2.08695 A18 1.99310 0.00029 0.00000 0.00135 0.00130 1.99440 A19 2.08648 0.00078 0.00000 0.00428 0.00375 2.09023 A20 2.07056 -0.00023 0.00000 0.00668 0.00668 2.07723 A21 2.07364 -0.00083 0.00000 -0.00009 -0.00017 2.07347 A22 2.04931 -0.00004 0.00000 0.01667 0.01672 2.06603 A23 2.12376 -0.00097 0.00000 -0.03189 -0.03212 2.09164 A24 1.99336 0.00055 0.00000 0.00352 0.00362 1.99698 A25 1.80777 0.00019 0.00000 0.00601 0.00556 1.81334 A26 1.76900 0.00080 0.00000 -0.00464 -0.00462 1.76438 A27 1.59929 -0.00042 0.00000 0.02177 0.02218 1.62147 A28 1.80860 0.00003 0.00000 0.01450 0.01395 1.82255 A29 1.60957 -0.00025 0.00000 -0.02371 -0.02343 1.58614 A30 1.73765 0.00121 0.00000 0.03266 0.03326 1.77091 D1 2.98507 0.00053 0.00000 0.03323 0.03307 3.01813 D2 0.22566 0.00139 0.00000 0.07824 0.07836 0.30402 D3 -0.69993 0.00001 0.00000 0.00620 0.00627 -0.69366 D4 2.82385 0.00087 0.00000 0.05121 0.05156 2.87541 D5 -1.14185 0.00084 0.00000 0.00762 0.00773 -1.13412 D6 -3.06416 0.00001 0.00000 -0.00633 -0.00642 -3.07058 D7 0.61673 0.00056 0.00000 0.02645 0.02630 0.64303 D8 1.61588 0.00017 0.00000 -0.03310 -0.03273 1.58315 D9 -0.30644 -0.00066 0.00000 -0.04705 -0.04687 -0.35331 D10 -2.90873 -0.00011 0.00000 -0.01427 -0.01416 -2.92288 D11 0.06233 -0.00052 0.00000 -0.01615 -0.01614 0.04620 D12 2.13276 0.00030 0.00000 0.00143 0.00148 2.13425 D13 -2.14254 0.00055 0.00000 0.00639 0.00640 -2.13614 D14 2.21150 -0.00008 0.00000 -0.00417 -0.00415 2.20735 D15 -2.00126 0.00074 0.00000 0.01341 0.01347 -1.98779 D16 0.00663 0.00100 0.00000 0.01837 0.01839 0.02502 D17 -2.05299 -0.00010 0.00000 -0.00993 -0.00997 -2.06295 D18 0.01745 0.00072 0.00000 0.00765 0.00765 0.02510 D19 2.02533 0.00098 0.00000 0.01261 0.01257 2.03790 D20 1.09916 -0.00073 0.00000 -0.01663 -0.01676 1.08240 D21 -1.69617 0.00032 0.00000 -0.05119 -0.05130 -1.74746 D22 -0.63227 -0.00044 0.00000 -0.04494 -0.04501 -0.67728 D23 2.85559 0.00061 0.00000 -0.07950 -0.07954 2.77605 D24 3.07245 -0.00024 0.00000 -0.02413 -0.02424 3.04821 D25 0.27712 0.00081 0.00000 -0.05869 -0.05877 0.21835 D26 0.55100 0.00080 0.00000 0.03862 0.03858 0.58958 D27 -3.12011 0.00000 0.00000 0.01580 0.01620 -3.10391 D28 -2.93747 -0.00013 0.00000 0.07458 0.07439 -2.86307 D29 -0.32539 -0.00093 0.00000 0.05176 0.05201 -0.27338 D30 1.04997 -0.00061 0.00000 0.02459 0.02437 1.07434 D31 -1.70943 0.00025 0.00000 0.06960 0.06966 -1.63977 D32 0.13213 -0.00037 0.00000 -0.05969 -0.05994 0.07218 D33 -1.94338 -0.00026 0.00000 -0.07262 -0.07273 -2.01611 D34 2.33256 -0.00092 0.00000 -0.07534 -0.07522 2.25734 D35 -2.00648 -0.00087 0.00000 -0.08495 -0.08509 -2.09157 D36 2.20120 -0.00076 0.00000 -0.09787 -0.09788 2.10332 D37 0.19396 -0.00142 0.00000 -0.10060 -0.10037 0.09359 D38 2.26626 -0.00115 0.00000 -0.08748 -0.08762 2.17864 D39 0.19075 -0.00104 0.00000 -0.10040 -0.10040 0.09034 D40 -1.81649 -0.00169 0.00000 -0.10313 -0.10289 -1.91939 D41 -1.19130 0.00109 0.00000 0.05264 0.05251 -1.13880 D42 1.60341 0.00016 0.00000 0.08860 0.08832 1.69173 Item Value Threshold Converged? Maximum Force 0.003976 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.119112 0.001800 NO RMS Displacement 0.035821 0.001200 NO Predicted change in Energy=-6.218912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117551 -0.570790 0.220317 2 6 0 0.101584 0.355018 1.221541 3 6 0 1.204507 0.266109 2.054525 4 6 0 0.893291 -1.512579 3.115211 5 6 0 -0.275049 -2.038937 2.591142 6 6 0 -0.330124 -2.392665 1.253949 7 1 0 -1.039636 -0.536559 -0.329973 8 1 0 -0.754581 0.884910 1.605663 9 1 0 -1.199400 -1.902029 3.131290 10 1 0 0.559094 -2.778195 0.790857 11 1 0 -1.246359 -2.768667 0.837748 12 1 0 0.720965 -0.928155 -0.347937 13 1 0 1.305888 0.966341 2.863279 14 1 0 2.139473 -0.069201 1.643744 15 1 0 1.825754 -1.927494 2.779136 16 1 0 0.907316 -1.159067 4.129711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381155 0.000000 3 C 2.410925 1.384993 0.000000 4 C 3.207675 2.775014 2.094193 0.000000 5 C 2.793040 2.783645 2.791108 1.384457 0.000000 6 C 2.105424 2.781579 3.172554 2.394910 1.384284 7 H 1.074352 2.122378 3.371392 4.069167 3.372632 8 H 2.108092 1.077661 2.102954 3.277525 3.122499 9 H 3.378810 3.230164 3.411600 2.128682 1.079319 10 H 2.378234 3.195594 3.358750 2.667601 2.117386 11 H 2.546781 3.423690 4.086216 3.367892 2.133152 12 H 1.074118 2.119770 2.726152 3.516340 3.296069 13 H 3.372566 2.125880 1.074563 2.525619 3.406628 14 H 2.715122 2.123960 1.074865 2.408636 3.256891 15 H 3.487784 3.257104 2.392259 1.074517 2.112139 16 H 4.084089 3.376256 2.534925 1.074419 2.130576 6 7 8 9 10 6 C 0.000000 7 H 2.541131 0.000000 8 H 3.323607 2.418370 0.000000 9 H 2.126212 3.724295 3.208182 0.000000 10 H 1.074149 2.972730 3.975926 3.055749 0.000000 11 H 1.074285 2.527571 3.765656 2.452265 1.806087 12 H 2.411559 1.803714 3.046472 4.091608 2.178463 13 H 4.068096 4.237576 2.415318 3.817832 4.344443 14 H 3.413112 3.771036 3.047511 4.089025 3.250178 15 H 2.681490 4.451036 3.993092 3.045688 2.506267 16 H 3.364971 4.905805 3.648364 2.446853 3.727034 11 12 13 14 15 11 H 0.000000 12 H 2.943416 0.000000 13 H 4.956513 3.774011 0.000000 14 H 4.404611 2.591671 1.804017 0.000000 15 H 3.730206 3.463788 2.941365 2.200179 0.000000 16 H 4.250429 4.487469 2.506006 2.980948 1.805010 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 1.115398 -1.162906 0.144916 2 6 0 1.386760 0.069246 -0.417004 3 6 0 0.990456 1.244147 0.200049 4 6 0 -1.101421 1.155443 0.157310 5 6 0 -1.393367 -0.070647 -0.415568 6 6 0 -0.987697 -1.236150 0.211550 7 1 0 1.335526 -2.052514 -0.415775 8 1 0 1.535321 0.108088 -1.483669 9 1 0 -1.665390 -0.109352 -1.459328 10 1 0 -0.969401 -1.258324 1.285314 11 1 0 -1.182958 -2.186854 -0.249018 12 1 0 1.207616 -1.279205 1.208730 13 1 0 1.161389 2.179894 -0.299797 14 1 0 1.028221 1.305463 1.272499 15 1 0 -1.170475 1.239167 1.226332 16 1 0 -1.340627 2.058846 -0.372804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5626321 3.8113276 2.4101070 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 229.5890231867 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) = -231.601800364 A.U. after 12 cycles Convg = 0.7619D-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 -0.001522168 0.004823660 -0.003771730 2 6 -0.000714261 -0.001783577 0.002860175 3 6 0.001026106 0.003104038 0.000489467 4 6 0.000504229 0.000854678 0.003077041 5 6 0.000280292 -0.006234002 -0.002774872 6 6 -0.002961935 -0.003069996 0.004227779 7 1 0.000137389 0.000467600 -0.000571069 8 1 0.000297051 -0.000377319 -0.000970098 9 1 0.002135259 0.003710647 -0.003309753 10 1 0.000178928 -0.000168921 0.000250533 11 1 -0.000192132 0.000298099 0.000023496 12 1 0.000459523 -0.001833687 0.001235565 13 1 0.000159946 0.000073797 -0.000052300 14 1 -0.000377632 -0.000655700 -0.000330544 15 1 0.000698317 0.002052359 -0.000939953 16 1 -0.000108912 -0.001261678 0.000556264 ------------------------------------------------------------------- Cartesian Forces: Max 0.006234002 RMS 0.002043058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003836923 RMS 0.001092620 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 22 23 24 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 --- -0.20391 0.00373 0.00871 0.01723 0.01932 Eigenvalues --- 0.02163 0.03001 0.03541 0.03744 0.04309 Eigenvalues --- 0.04698 0.05234 0.05382 0.05818 0.06030 Eigenvalues --- 0.06276 0.06399 0.07013 0.07395 0.07552 Eigenvalues --- 0.07755 0.09042 0.10256 0.11421 0.15229 Eigenvalues --- 0.16926 0.17973 0.28155 0.32295 0.33660 Eigenvalues --- 0.35027 0.35146 0.35229 0.35485 0.35764 Eigenvalues --- 0.35779 0.35935 0.35970 0.40167 0.43030 Eigenvalues --- 0.45493 0.594931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.57298 -0.54401 -0.24141 0.23154 0.22871 R12 D25 D27 D2 D24 1 -0.22596 0.10783 0.10692 -0.10416 0.10394 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05321 -0.24141 0.00298 -0.20391 2 R2 0.00404 0.00206 0.00009 0.00373 3 R3 0.00295 0.00345 0.00008 0.00871 4 R4 -0.05311 0.23154 0.00062 0.01723 5 R5 -0.00004 -0.00529 -0.00034 0.01932 6 R6 0.58145 -0.54401 -0.00074 0.02163 7 R7 -0.00414 -0.00247 0.00121 0.03001 8 R8 -0.00305 -0.00297 -0.00112 0.03541 9 R9 -0.05322 0.22871 -0.00145 0.03744 10 R10 -0.00305 -0.00353 0.00011 0.04309 11 R11 -0.00414 -0.00187 0.00004 0.04698 12 R12 0.05276 -0.22596 0.00176 0.05234 13 R13 -0.00003 0.00264 0.00023 0.05382 14 R14 0.00295 0.00338 0.00012 0.05818 15 R15 0.00404 0.00181 0.00003 0.06030 16 R16 -0.58340 0.57298 -0.00014 0.06276 17 A1 -0.03725 0.04368 0.00099 0.06399 18 A2 -0.01112 0.03506 0.00075 0.07013 19 A3 -0.02815 -0.00190 -0.00104 0.07395 20 A4 -0.00468 0.00734 -0.00030 0.07552 21 A5 -0.00425 -0.00427 0.00047 0.07755 22 A6 0.00859 -0.00184 0.00106 0.09042 23 A7 -0.10866 0.09082 -0.00041 0.10256 24 A8 0.05438 -0.03473 -0.00039 0.11421 25 A9 0.02517 -0.03146 0.00249 0.15229 26 A10 -0.05314 0.00487 -0.00208 0.16926 27 A11 -0.00949 0.01719 0.00167 0.17973 28 A12 0.01548 0.00346 -0.00149 0.28155 29 A13 -0.10966 0.07627 0.00138 0.32295 30 A14 0.00706 0.04036 -0.00151 0.33660 31 A15 -0.03261 0.01337 0.00005 0.35027 32 A16 0.01114 -0.02845 0.00000 0.35146 33 A17 0.03883 -0.04908 0.00007 0.35229 34 A18 0.02859 0.00574 -0.00007 0.35485 35 A19 0.00446 -0.00695 -0.00012 0.35764 36 A20 0.00501 -0.00173 0.00010 0.35779 37 A21 -0.00958 0.00723 0.00003 0.35935 38 A22 -0.02180 0.03546 -0.00003 0.35970 39 A23 -0.05564 0.03889 0.00242 0.40167 40 A24 -0.01394 -0.00140 0.00525 0.43030 41 A25 0.11122 -0.09796 -0.00111 0.45493 42 A26 0.03361 -0.01675 0.00531 0.59493 43 A27 -0.00952 -0.02477 0.000001000.00000 44 A28 0.10939 -0.08520 0.000001000.00000 45 A29 0.00980 -0.03049 0.000001000.00000 46 A30 0.05110 -0.02142 0.000001000.00000 47 D1 0.15610 -0.10152 0.000001000.00000 48 D2 0.15489 -0.10416 0.000001000.00000 49 D3 0.00258 0.04304 0.000001000.00000 50 D4 0.00137 0.04040 0.000001000.00000 51 D5 0.05703 -0.04983 0.000001000.00000 52 D6 0.17193 -0.10194 0.000001000.00000 53 D7 -0.01193 0.01507 0.000001000.00000 54 D8 0.05528 -0.04780 0.000001000.00000 55 D9 0.17018 -0.09992 0.000001000.00000 56 D10 -0.01368 0.01710 0.000001000.00000 57 D11 -0.00309 -0.01298 0.000001000.00000 58 D12 -0.01073 -0.01460 0.000001000.00000 59 D13 0.01585 0.00292 0.000001000.00000 60 D14 -0.00858 -0.01340 0.000001000.00000 61 D15 -0.01622 -0.01502 0.000001000.00000 62 D16 0.01036 0.00250 0.000001000.00000 63 D17 -0.00308 -0.00501 0.000001000.00000 64 D18 -0.01072 -0.00663 0.000001000.00000 65 D19 0.01586 0.01089 0.000001000.00000 66 D20 -0.05723 0.05744 0.000001000.00000 67 D21 -0.05512 0.06133 0.000001000.00000 68 D22 -0.00522 -0.02494 0.000001000.00000 69 D23 -0.00311 -0.02105 0.000001000.00000 70 D24 -0.15764 0.10394 0.000001000.00000 71 D25 -0.15553 0.10783 0.000001000.00000 72 D26 0.01355 -0.03610 0.000001000.00000 73 D27 -0.17031 0.10692 0.000001000.00000 74 D28 0.01403 -0.04157 0.000001000.00000 75 D29 -0.16983 0.10145 0.000001000.00000 76 D30 0.05515 -0.03383 0.000001000.00000 77 D31 0.05394 -0.03646 0.000001000.00000 78 D32 0.00121 -0.00948 0.000001000.00000 79 D33 0.00307 -0.02329 0.000001000.00000 80 D34 0.00938 -0.01240 0.000001000.00000 81 D35 -0.01689 -0.01110 0.000001000.00000 82 D36 -0.01503 -0.02491 0.000001000.00000 83 D37 -0.00872 -0.01402 0.000001000.00000 84 D38 0.00940 -0.00069 0.000001000.00000 85 D39 0.01125 -0.01449 0.000001000.00000 86 D40 0.01757 -0.00360 0.000001000.00000 87 D41 -0.05484 0.03792 0.000001000.00000 88 D42 -0.05436 0.03245 0.000001000.00000 RFO step: Lambda0=4.354111285D-05 Lambda=-5.41298372D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01300404 RMS(Int)= 0.00012445 Iteration 2 RMS(Cart)= 0.00011820 RMS(Int)= 0.00004899 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61001 0.00109 0.00000 0.00885 0.00881 2.61882 R2 2.03023 0.00019 0.00000 0.00031 0.00031 2.03054 R3 2.02979 0.00032 0.00000 0.00030 0.00030 2.03009 R4 2.61726 0.00080 0.00000 -0.00272 -0.00272 2.61453 R5 2.03648 -0.00077 0.00000 0.00135 0.00135 2.03783 R6 3.95745 0.00060 0.00000 -0.00012 -0.00011 3.95734 R7 2.03063 0.00002 0.00000 -0.00055 -0.00055 2.03008 R8 2.03120 0.00000 0.00000 -0.00034 -0.00034 2.03086 R9 2.61624 0.00265 0.00000 0.00118 0.00119 2.61743 R10 2.03054 0.00011 0.00000 0.00071 0.00071 2.03125 R11 2.03036 0.00011 0.00000 -0.00010 -0.00010 2.03025 R12 2.61592 -0.00297 0.00000 -0.00435 -0.00432 2.61160 R13 2.03962 -0.00301 0.00000 -0.00392 -0.00392 2.03569 R14 2.02985 0.00010 0.00000 0.00092 0.00092 2.03077 R15 2.03010 0.00005 0.00000 -0.00062 -0.00062 2.02948 R16 3.97868 0.00316 0.00000 -0.02198 -0.02199 3.95669 A1 2.07845 -0.00029 0.00000 -0.00508 -0.00508 2.07336 A2 2.07450 0.00074 0.00000 0.00584 0.00583 2.08032 A3 1.99285 0.00014 0.00000 0.00179 0.00180 1.99465 A4 2.11684 0.00261 0.00000 0.00435 0.00434 2.12118 A5 2.05097 -0.00205 0.00000 -0.00677 -0.00681 2.04416 A6 2.03740 -0.00025 0.00000 0.00667 0.00666 2.04406 A7 1.81399 -0.00049 0.00000 -0.00357 -0.00357 1.81042 A8 2.07826 -0.00016 0.00000 0.00588 0.00582 2.08408 A9 2.07472 0.00017 0.00000 -0.00118 -0.00119 2.07353 A10 1.75818 0.00072 0.00000 -0.00674 -0.00672 1.75146 A11 1.62870 -0.00052 0.00000 -0.00378 -0.00380 1.62490 A12 1.99199 0.00017 0.00000 0.00288 0.00285 1.99484 A13 1.83030 -0.00083 0.00000 -0.01018 -0.01013 1.82016 A14 1.61140 -0.00060 0.00000 -0.01552 -0.01544 1.59596 A15 1.76894 0.00061 0.00000 0.01018 0.01016 1.77910 A16 2.05684 0.00055 0.00000 0.01046 0.01029 2.06713 A17 2.08695 0.00003 0.00000 0.00138 0.00139 2.08834 A18 1.99440 -0.00012 0.00000 -0.00337 -0.00336 1.99104 A19 2.09023 0.00384 0.00000 0.01687 0.01685 2.10708 A20 2.07723 -0.00226 0.00000 -0.01340 -0.01343 2.06381 A21 2.07347 -0.00184 0.00000 -0.00755 -0.00757 2.06590 A22 2.06603 -0.00057 0.00000 -0.00649 -0.00650 2.05953 A23 2.09164 0.00065 0.00000 0.01225 0.01210 2.10374 A24 1.99698 0.00006 0.00000 -0.00469 -0.00453 1.99245 A25 1.81334 -0.00074 0.00000 0.00136 0.00134 1.81467 A26 1.76438 0.00088 0.00000 0.00590 0.00592 1.77030 A27 1.62147 -0.00119 0.00000 -0.01181 -0.01178 1.60968 A28 1.82255 -0.00102 0.00000 -0.00684 -0.00676 1.81579 A29 1.58614 0.00057 0.00000 0.02634 0.02635 1.61249 A30 1.77091 0.00018 0.00000 -0.02132 -0.02126 1.74965 D1 3.01813 0.00054 0.00000 0.00745 0.00742 3.02555 D2 0.30402 -0.00016 0.00000 -0.00512 -0.00510 0.29892 D3 -0.69366 0.00170 0.00000 0.01283 0.01282 -0.68084 D4 2.87541 0.00101 0.00000 0.00026 0.00029 2.87571 D5 -1.13412 0.00059 0.00000 -0.00233 -0.00235 -1.13647 D6 -3.07058 0.00012 0.00000 0.00568 0.00569 -3.06489 D7 0.64303 -0.00027 0.00000 -0.00951 -0.00952 0.63351 D8 1.58315 0.00085 0.00000 0.00702 0.00704 1.59019 D9 -0.35331 0.00038 0.00000 0.01503 0.01508 -0.33823 D10 -2.92288 -0.00001 0.00000 -0.00015 -0.00013 -2.92302 D11 0.04620 0.00025 0.00000 0.00869 0.00868 0.05487 D12 2.13425 0.00047 0.00000 0.01259 0.01268 2.14692 D13 -2.13614 0.00029 0.00000 0.00680 0.00682 -2.12932 D14 2.20735 0.00018 0.00000 0.01090 0.01087 2.21821 D15 -1.98779 0.00041 0.00000 0.01480 0.01486 -1.97292 D16 0.02502 0.00023 0.00000 0.00901 0.00901 0.03402 D17 -2.06295 0.00035 0.00000 0.01193 0.01190 -2.05105 D18 0.02510 0.00057 0.00000 0.01583 0.01590 0.04100 D19 2.03790 0.00039 0.00000 0.01004 0.01004 2.04794 D20 1.08240 0.00023 0.00000 0.00291 0.00294 1.08534 D21 -1.74746 0.00149 0.00000 0.01895 0.01894 -1.72852 D22 -0.67728 0.00122 0.00000 0.02350 0.02358 -0.65369 D23 2.77605 0.00249 0.00000 0.03954 0.03958 2.81563 D24 3.04821 0.00041 0.00000 0.00912 0.00915 3.05736 D25 0.21835 0.00167 0.00000 0.02515 0.02514 0.24350 D26 0.58958 0.00057 0.00000 0.01742 0.01743 0.60701 D27 -3.10391 0.00086 0.00000 0.01798 0.01803 -3.08588 D28 -2.86307 -0.00077 0.00000 0.00037 0.00038 -2.86269 D29 -0.27338 -0.00048 0.00000 0.00093 0.00098 -0.27240 D30 1.07434 0.00010 0.00000 0.00163 0.00161 1.07595 D31 -1.63977 -0.00060 0.00000 -0.01094 -0.01091 -1.65069 D32 0.07218 -0.00082 0.00000 -0.00030 -0.00036 0.07183 D33 -2.01611 -0.00023 0.00000 -0.00042 -0.00047 -2.01658 D34 2.25734 -0.00045 0.00000 0.00070 0.00082 2.25816 D35 -2.09157 -0.00058 0.00000 0.00223 0.00217 -2.08940 D36 2.10332 0.00001 0.00000 0.00212 0.00205 2.10537 D37 0.09359 -0.00021 0.00000 0.00324 0.00334 0.09693 D38 2.17864 -0.00057 0.00000 0.00236 0.00231 2.18095 D39 0.09034 0.00001 0.00000 0.00224 0.00220 0.09254 D40 -1.91939 -0.00020 0.00000 0.00336 0.00348 -1.91590 D41 -1.13880 0.00069 0.00000 -0.00760 -0.00761 -1.14641 D42 1.69173 -0.00065 0.00000 -0.02465 -0.02466 1.66707 Item Value Threshold Converged? Maximum Force 0.003837 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.047236 0.001800 NO RMS Displacement 0.013004 0.001200 NO Predicted change in Energy=-2.511616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123535 -0.578015 0.224017 2 6 0 0.099408 0.349569 1.229193 3 6 0 1.204270 0.267116 2.057866 4 6 0 0.897466 -1.511547 3.119760 5 6 0 -0.266064 -2.035109 2.580739 6 6 0 -0.327804 -2.393219 1.247372 7 1 0 -1.047605 -0.536648 -0.322763 8 1 0 -0.759368 0.881585 1.606495 9 1 0 -1.190021 -1.877032 3.111556 10 1 0 0.556671 -2.800642 0.792889 11 1 0 -1.246017 -2.750966 0.820426 12 1 0 0.710588 -0.944579 -0.345141 13 1 0 1.307039 0.961940 2.870714 14 1 0 2.136922 -0.071707 1.645189 15 1 0 1.839539 -1.905973 2.784623 16 1 0 0.903685 -1.166735 4.137269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385819 0.000000 3 C 2.416674 1.383552 0.000000 4 C 3.209245 2.770360 2.094132 0.000000 5 C 2.774451 2.765309 2.781280 1.385086 0.000000 6 C 2.093788 2.775919 3.175143 2.405092 1.381999 7 H 1.074517 2.123579 3.374074 4.072432 3.359542 8 H 2.108545 1.078376 2.106462 3.280572 3.114419 9 H 3.341065 3.188051 3.382345 2.119256 1.077242 10 H 2.392983 3.212986 3.380930 2.681834 2.111715 11 H 2.517416 3.404493 4.079703 3.378996 2.138097 12 H 1.074277 2.127648 2.736123 3.515952 3.271679 13 H 3.379794 2.127900 1.074273 2.519507 3.397211 14 H 2.717672 2.121789 1.074683 2.404943 3.241071 15 H 3.489102 3.245749 2.377827 1.074890 2.119389 16 H 4.088437 3.376825 2.543658 1.074364 2.131941 6 7 8 9 10 6 C 0.000000 7 H 2.535803 0.000000 8 H 3.322583 2.411743 0.000000 9 H 2.117793 3.689372 3.171851 0.000000 10 H 1.074637 2.990661 3.994084 3.046342 0.000000 11 H 1.073955 2.499890 3.748354 2.452789 1.803583 12 H 2.390171 1.805035 3.050333 4.053460 2.182607 13 H 4.070017 4.241275 2.423787 3.788545 4.363190 14 H 3.409186 3.772296 3.049386 4.059308 3.266602 15 H 2.701467 4.457186 3.989083 3.047286 2.532426 16 H 3.372289 4.908812 3.655978 2.437255 3.738308 11 12 13 14 15 11 H 0.000000 12 H 2.906868 0.000000 13 H 4.950499 3.785801 0.000000 14 H 4.393510 2.599566 1.805282 0.000000 15 H 3.754029 3.463269 2.918200 2.179743 0.000000 16 H 4.258222 4.492064 2.509605 2.988382 1.803316 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 1.110948 -1.162413 0.146364 2 6 0 1.380758 0.076588 -0.412719 3 6 0 0.984387 1.250272 0.203376 4 6 0 -1.107028 1.157029 0.151605 5 6 0 -1.380262 -0.077376 -0.414125 6 6 0 -0.980297 -1.244025 0.209478 7 1 0 1.341607 -2.046621 -0.418931 8 1 0 1.540531 0.110676 -1.478648 9 1 0 -1.623243 -0.114993 -1.462932 10 1 0 -0.991656 -1.271401 1.283706 11 1 0 -1.148450 -2.197002 -0.256291 12 1 0 1.189684 -1.285390 1.210670 13 1 0 1.148150 2.188391 -0.293793 14 1 0 1.013480 1.307371 1.276146 15 1 0 -1.164907 1.254302 1.220519 16 1 0 -1.356231 2.054221 -0.384308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5406280 3.8462406 2.4163094 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 229.7625726942 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) = -231.602028936 A.U. after 12 cycles Convg = 0.3234D-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 0.000073638 0.004591464 -0.000518926 2 6 -0.000582160 -0.000787550 -0.000546312 3 6 -0.000289438 0.003878589 -0.001052242 4 6 -0.000470500 -0.002722925 0.000572726 5 6 0.000857115 -0.005613117 0.003316901 6 6 -0.000481294 -0.002055893 0.000357005 7 1 0.000353022 0.000245111 -0.000621766 8 1 0.001086129 -0.000643942 -0.000430153 9 1 0.000584930 0.003196697 -0.002065044 10 1 0.000208292 0.000657291 -0.000621783 11 1 -0.000680041 -0.000681290 0.001851115 12 1 0.000563737 -0.000194970 0.000793362 13 1 0.000013519 0.000585980 -0.000404700 14 1 -0.000311360 -0.000536305 -0.000177816 15 1 -0.000213317 0.000584545 -0.000627782 16 1 -0.000712272 -0.000503686 0.000175415 ------------------------------------------------------------------- Cartesian Forces: Max 0.005613117 RMS 0.001584525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004012042 RMS 0.000799345 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 21 22 23 24 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 --- -0.20286 0.00241 0.00902 0.01328 0.01900 Eigenvalues --- 0.02042 0.02968 0.03606 0.03762 0.04501 Eigenvalues --- 0.04789 0.05103 0.05390 0.05986 0.06084 Eigenvalues --- 0.06291 0.06321 0.07004 0.07466 0.07686 Eigenvalues --- 0.07822 0.09088 0.10277 0.11426 0.15273 Eigenvalues --- 0.17207 0.18792 0.28175 0.32226 0.33681 Eigenvalues --- 0.35027 0.35148 0.35229 0.35486 0.35765 Eigenvalues --- 0.35778 0.35937 0.35968 0.40175 0.42547 Eigenvalues --- 0.45747 0.578491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56649 -0.55072 -0.23929 0.23311 0.22983 R12 D27 D25 D24 D29 1 -0.22682 0.10898 0.10716 0.10464 0.10459 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05326 -0.23929 0.00025 -0.20286 2 R2 0.00408 0.00202 0.00056 0.00241 3 R3 0.00299 0.00317 -0.00044 0.00902 4 R4 -0.05319 0.23311 0.00094 0.01328 5 R5 -0.00001 -0.00419 0.00023 0.01900 6 R6 0.58235 -0.55072 -0.00018 0.02042 7 R7 -0.00411 -0.00263 -0.00115 0.02968 8 R8 -0.00302 -0.00284 -0.00010 0.03606 9 R9 -0.05297 0.22983 -0.00018 0.03762 10 R10 -0.00302 -0.00295 -0.00037 0.04501 11 R11 -0.00411 -0.00171 -0.00059 0.04789 12 R12 0.05275 -0.22682 0.00022 0.05103 13 R13 -0.00001 0.00218 0.00013 0.05390 14 R14 0.00299 0.00310 -0.00045 0.05986 15 R15 0.00408 0.00164 0.00046 0.06084 16 R16 -0.58290 0.56649 0.00012 0.06291 17 A1 -0.03769 0.04493 0.00010 0.06321 18 A2 -0.01010 0.03448 0.00010 0.07004 19 A3 -0.02786 -0.00217 -0.00007 0.07466 20 A4 -0.00404 0.00906 0.00025 0.07686 21 A5 -0.00439 -0.00476 0.00090 0.07822 22 A6 0.00827 -0.00345 -0.00021 0.09088 23 A7 -0.10958 0.09190 0.00008 0.10277 24 A8 0.05336 -0.03325 0.00001 0.11426 25 A9 0.02437 -0.03092 -0.00004 0.15273 26 A10 -0.05274 0.00238 0.00038 0.17207 27 A11 -0.00859 0.01772 -0.00205 0.18792 28 A12 0.01473 0.00349 0.00013 0.28175 29 A13 -0.10933 0.07408 0.00137 0.32226 30 A14 0.00781 0.03778 0.00019 0.33681 31 A15 -0.03283 0.01556 -0.00006 0.35027 32 A16 0.00945 -0.02385 -0.00019 0.35148 33 A17 0.03873 -0.04955 0.00010 0.35229 34 A18 0.02783 0.00493 -0.00014 0.35486 35 A19 0.00392 -0.00216 0.00008 0.35765 36 A20 0.00518 -0.00452 -0.00001 0.35778 37 A21 -0.00911 0.00564 -0.00016 0.35937 38 A22 -0.02341 0.03389 0.00004 0.35968 39 A23 -0.05358 0.04005 -0.00005 0.40175 40 A24 -0.01412 -0.00185 0.00136 0.42547 41 A25 0.11050 -0.09902 0.00115 0.45747 42 A26 0.03435 -0.01650 0.00646 0.57849 43 A27 -0.00969 -0.02607 0.000001000.00000 44 A28 0.10937 -0.08628 0.000001000.00000 45 A29 0.00972 -0.02641 0.000001000.00000 46 A30 0.05080 -0.02318 0.000001000.00000 47 D1 0.15619 -0.10157 0.000001000.00000 48 D2 0.15469 -0.10289 0.000001000.00000 49 D3 0.00285 0.04529 0.000001000.00000 50 D4 0.00135 0.04397 0.000001000.00000 51 D5 0.05550 -0.04958 0.000001000.00000 52 D6 0.17174 -0.10055 0.000001000.00000 53 D7 -0.01288 0.01656 0.000001000.00000 54 D8 0.05414 -0.04856 0.000001000.00000 55 D9 0.17038 -0.09953 0.000001000.00000 56 D10 -0.01423 0.01758 0.000001000.00000 57 D11 -0.00345 -0.01130 0.000001000.00000 58 D12 -0.01032 -0.01164 0.000001000.00000 59 D13 0.01611 0.00466 0.000001000.00000 60 D14 -0.00899 -0.01150 0.000001000.00000 61 D15 -0.01586 -0.01184 0.000001000.00000 62 D16 0.01057 0.00446 0.000001000.00000 63 D17 -0.00355 -0.00352 0.000001000.00000 64 D18 -0.01042 -0.00386 0.000001000.00000 65 D19 0.01600 0.01244 0.000001000.00000 66 D20 -0.05621 0.05687 0.000001000.00000 67 D21 -0.05448 0.05939 0.000001000.00000 68 D22 -0.00402 -0.02362 0.000001000.00000 69 D23 -0.00229 -0.02110 0.000001000.00000 70 D24 -0.15699 0.10464 0.000001000.00000 71 D25 -0.15526 0.10716 0.000001000.00000 72 D26 0.01292 -0.03333 0.000001000.00000 73 D27 -0.17184 0.10898 0.000001000.00000 74 D28 0.01381 -0.03772 0.000001000.00000 75 D29 -0.17095 0.10459 0.000001000.00000 76 D30 0.05560 -0.03458 0.000001000.00000 77 D31 0.05410 -0.03590 0.000001000.00000 78 D32 0.00215 -0.01066 0.000001000.00000 79 D33 0.00284 -0.02154 0.000001000.00000 80 D34 0.00854 -0.01083 0.000001000.00000 81 D35 -0.01632 -0.01271 0.000001000.00000 82 D36 -0.01563 -0.02358 0.000001000.00000 83 D37 -0.00992 -0.01287 0.000001000.00000 84 D38 0.00995 -0.00187 0.000001000.00000 85 D39 0.01064 -0.01275 0.000001000.00000 86 D40 0.01635 -0.00204 0.000001000.00000 87 D41 -0.05456 0.03668 0.000001000.00000 88 D42 -0.05366 0.03229 0.000001000.00000 RFO step: Lambda0=3.093207183D-07 Lambda=-3.88229691D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02418298 RMS(Int)= 0.00041641 Iteration 2 RMS(Cart)= 0.00045415 RMS(Int)= 0.00009338 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61882 -0.00168 0.00000 -0.00153 -0.00159 2.61723 R2 2.03054 0.00002 0.00000 0.00008 0.00008 2.03062 R3 2.03009 0.00008 0.00000 0.00032 0.00032 2.03041 R4 2.61453 -0.00097 0.00000 -0.00388 -0.00388 2.61066 R5 2.03783 -0.00133 0.00000 -0.00157 -0.00157 2.03627 R6 3.95734 0.00369 0.00000 0.01908 0.01905 3.97639 R7 2.03008 0.00007 0.00000 -0.00067 -0.00067 2.02941 R8 2.03086 -0.00003 0.00000 -0.00020 -0.00020 2.03066 R9 2.61743 -0.00102 0.00000 -0.00256 -0.00257 2.61486 R10 2.03125 -0.00021 0.00000 -0.00125 -0.00125 2.03000 R11 2.03025 0.00000 0.00000 -0.00030 -0.00030 2.02996 R12 2.61160 -0.00034 0.00000 0.00099 0.00107 2.61267 R13 2.03569 -0.00105 0.00000 0.00262 0.00262 2.03831 R14 2.03077 0.00019 0.00000 0.00043 0.00043 2.03120 R15 2.02948 0.00007 0.00000 0.00048 0.00048 2.02996 R16 3.95669 0.00401 0.00000 0.01578 0.01580 3.97249 A1 2.07336 -0.00026 0.00000 0.00146 0.00153 2.07489 A2 2.08032 -0.00001 0.00000 -0.00629 -0.00632 2.07400 A3 1.99465 0.00017 0.00000 0.00224 0.00223 1.99688 A4 2.12118 0.00045 0.00000 -0.01675 -0.01705 2.10413 A5 2.04416 -0.00020 0.00000 0.01126 0.01118 2.05533 A6 2.04406 -0.00021 0.00000 0.01735 0.01731 2.06137 A7 1.81042 -0.00003 0.00000 -0.00377 -0.00403 1.80639 A8 2.08408 -0.00019 0.00000 0.01366 0.01366 2.09774 A9 2.07353 -0.00013 0.00000 -0.00945 -0.00953 2.06400 A10 1.75146 0.00078 0.00000 0.00015 0.00028 1.75175 A11 1.62490 -0.00053 0.00000 -0.01521 -0.01528 1.60962 A12 1.99484 0.00021 0.00000 0.00519 0.00514 1.99998 A13 1.82016 0.00045 0.00000 -0.00251 -0.00275 1.81742 A14 1.59596 -0.00044 0.00000 -0.00531 -0.00518 1.59078 A15 1.77910 0.00014 0.00000 -0.00162 -0.00157 1.77753 A16 2.06713 0.00013 0.00000 0.00496 0.00494 2.07207 A17 2.08834 -0.00058 0.00000 -0.00263 -0.00258 2.08576 A18 1.99104 0.00039 0.00000 0.00309 0.00305 1.99409 A19 2.10708 0.00015 0.00000 -0.00241 -0.00268 2.10440 A20 2.06381 -0.00014 0.00000 -0.00095 -0.00128 2.06252 A21 2.06590 -0.00041 0.00000 -0.00887 -0.00910 2.05680 A22 2.05953 0.00024 0.00000 0.01428 0.01434 2.07387 A23 2.10374 -0.00090 0.00000 -0.00836 -0.00857 2.09517 A24 1.99245 0.00044 0.00000 0.00151 0.00154 1.99399 A25 1.81467 0.00038 0.00000 0.00336 0.00317 1.81785 A26 1.77030 0.00037 0.00000 -0.00330 -0.00323 1.76707 A27 1.60968 -0.00057 0.00000 0.00457 0.00465 1.61433 A28 1.81579 -0.00009 0.00000 -0.00863 -0.00870 1.80710 A29 1.61249 -0.00058 0.00000 0.00892 0.00888 1.62137 A30 1.74965 0.00117 0.00000 -0.01228 -0.01235 1.73730 D1 3.02555 0.00035 0.00000 -0.00029 -0.00035 3.02520 D2 0.29892 0.00030 0.00000 -0.03642 -0.03640 0.26251 D3 -0.68084 0.00022 0.00000 -0.00452 -0.00452 -0.68536 D4 2.87571 0.00016 0.00000 -0.04065 -0.04057 2.83514 D5 -1.13647 0.00054 0.00000 -0.02900 -0.02895 -1.16543 D6 -3.06489 -0.00031 0.00000 -0.03301 -0.03295 -3.09784 D7 0.63351 -0.00016 0.00000 -0.05291 -0.05290 0.58061 D8 1.59019 0.00060 0.00000 0.00575 0.00580 1.59599 D9 -0.33823 -0.00026 0.00000 0.00174 0.00180 -0.33643 D10 -2.92302 -0.00011 0.00000 -0.01816 -0.01814 -2.94116 D11 0.05487 -0.00028 0.00000 0.03951 0.03955 0.09443 D12 2.14692 -0.00020 0.00000 0.04262 0.04266 2.18959 D13 -2.12932 0.00011 0.00000 0.04429 0.04435 -2.08497 D14 2.21821 -0.00017 0.00000 0.05313 0.05313 2.27135 D15 -1.97292 -0.00009 0.00000 0.05625 0.05624 -1.91668 D16 0.03402 0.00022 0.00000 0.05792 0.05793 0.09195 D17 -2.05105 0.00004 0.00000 0.05502 0.05501 -1.99604 D18 0.04100 0.00012 0.00000 0.05813 0.05812 0.09912 D19 2.04794 0.00043 0.00000 0.05981 0.05981 2.10775 D20 1.08534 -0.00048 0.00000 -0.00936 -0.00936 1.07598 D21 -1.72852 0.00098 0.00000 0.03413 0.03421 -1.69431 D22 -0.65369 -0.00027 0.00000 -0.00329 -0.00327 -0.65696 D23 2.81563 0.00120 0.00000 0.04020 0.04030 2.85593 D24 3.05736 -0.00028 0.00000 -0.01459 -0.01464 3.04272 D25 0.24350 0.00119 0.00000 0.02890 0.02893 0.27242 D26 0.60701 0.00021 0.00000 -0.00847 -0.00849 0.59852 D27 -3.08588 -0.00010 0.00000 0.00692 0.00688 -3.07900 D28 -2.86269 -0.00121 0.00000 -0.05056 -0.05049 -2.91319 D29 -0.27240 -0.00151 0.00000 -0.03517 -0.03512 -0.30753 D30 1.07595 -0.00024 0.00000 0.00077 0.00072 1.07667 D31 -1.65069 -0.00029 0.00000 -0.03535 -0.03533 -1.68602 D32 0.07183 -0.00016 0.00000 0.02221 0.02222 0.09405 D33 -2.01658 -0.00021 0.00000 0.00611 0.00614 -2.01045 D34 2.25816 -0.00069 0.00000 0.00420 0.00430 2.26246 D35 -2.08940 -0.00019 0.00000 0.02065 0.02064 -2.06876 D36 2.10537 -0.00024 0.00000 0.00455 0.00455 2.10993 D37 0.09693 -0.00071 0.00000 0.00265 0.00271 0.09964 D38 2.18095 -0.00028 0.00000 0.01769 0.01767 2.19862 D39 0.09254 -0.00033 0.00000 0.00159 0.00159 0.09413 D40 -1.91590 -0.00081 0.00000 -0.00031 -0.00025 -1.91615 D41 -1.14641 0.00087 0.00000 -0.01902 -0.01891 -1.16532 D42 1.66707 -0.00055 0.00000 -0.06111 -0.06092 1.60615 Item Value Threshold Converged? Maximum Force 0.004012 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.081869 0.001800 NO RMS Displacement 0.024252 0.001200 NO Predicted change in Energy=-2.034360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134369 -0.570537 0.235148 2 6 0 0.085630 0.352804 1.243715 3 6 0 1.205705 0.261741 2.047260 4 6 0 0.889793 -1.514179 3.130781 5 6 0 -0.263467 -2.045053 2.580450 6 6 0 -0.304636 -2.405608 1.246362 7 1 0 -1.064354 -0.540373 -0.302342 8 1 0 -0.764130 0.899946 1.617411 9 1 0 -1.200315 -1.855383 3.080231 10 1 0 0.583586 -2.802235 0.789105 11 1 0 -1.220703 -2.762900 0.813827 12 1 0 0.702591 -0.914021 -0.344468 13 1 0 1.350192 0.956712 2.853137 14 1 0 2.113779 -0.115030 1.613479 15 1 0 1.839600 -1.902504 2.812917 16 1 0 0.876269 -1.155340 4.143190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384979 0.000000 3 C 2.402548 1.381501 0.000000 4 C 3.213107 2.773684 2.104213 0.000000 5 C 2.773320 2.767390 2.786406 1.383727 0.000000 6 C 2.102149 2.785885 3.168173 2.402570 1.382565 7 H 1.074559 2.123799 3.364102 4.068577 3.349026 8 H 2.114136 1.077546 2.114788 3.294503 3.138651 9 H 3.298722 3.146829 3.367221 2.118378 1.078629 10 H 2.408901 3.226283 3.370153 2.690036 2.121259 11 H 2.514249 3.405719 4.069062 3.373689 2.133674 12 H 1.074448 2.123162 2.712177 3.531656 3.281410 13 H 3.374949 2.134025 1.073918 2.528707 3.418896 14 H 2.676089 2.113997 1.074579 2.399576 3.211124 15 H 3.509356 3.259635 2.381598 1.074229 2.120672 16 H 4.078747 3.362523 2.551385 1.074207 2.129024 6 7 8 9 10 6 C 0.000000 7 H 2.540622 0.000000 8 H 3.357901 2.418699 0.000000 9 H 2.113779 3.631740 3.149911 0.000000 10 H 1.074865 3.003828 4.025987 3.054192 0.000000 11 H 1.074208 2.491968 3.777651 2.441432 1.804888 12 H 2.402099 1.806511 3.048068 4.029365 2.205561 13 H 4.077423 4.245980 2.449612 3.803227 4.356328 14 H 3.351157 3.735212 3.051647 4.020374 3.200336 15 H 2.702768 4.471374 4.007788 3.052009 2.546154 16 H 3.368875 4.889474 3.646185 2.435599 3.748041 11 12 13 14 15 11 H 0.000000 12 H 2.908447 0.000000 13 H 4.960222 3.760813 0.000000 14 H 4.332370 2.542320 1.807885 0.000000 15 H 3.755276 3.498423 2.901078 2.169997 0.000000 16 H 4.250436 4.497496 2.519842 3.002185 1.804407 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 1.117543 -1.153172 0.137045 2 6 0 1.380598 0.087424 -0.419633 3 6 0 0.981762 1.244030 0.222036 4 6 0 -1.118769 1.153984 0.136188 5 6 0 -1.381337 -0.086239 -0.418434 6 6 0 -0.980876 -1.243010 0.224215 7 1 0 1.341583 -2.035973 -0.433171 8 1 0 1.564030 0.132844 -1.480479 9 1 0 -1.574072 -0.139640 -1.478359 10 1 0 -0.989581 -1.268427 1.298744 11 1 0 -1.137638 -2.198506 -0.240948 12 1 0 1.213769 -1.274943 1.200224 13 1 0 1.152974 2.201136 -0.233962 14 1 0 0.979173 1.254697 1.296559 15 1 0 -1.188723 1.268085 1.202047 16 1 0 -1.355048 2.042623 -0.419161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5570855 3.8262356 2.4193186 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 229.7597281997 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) = -231.602102762 A.U. after 13 cycles Convg = 0.5591D-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 -0.001941763 0.002506439 -0.001213532 2 6 0.001936915 0.000306976 -0.001489995 3 6 -0.000635256 0.003829963 -0.000286590 4 6 -0.000991491 -0.002684102 0.002418578 5 6 0.001623093 -0.002384089 0.000924301 6 6 -0.003086847 -0.000704742 -0.001077808 7 1 0.000585590 0.000459673 -0.001021010 8 1 0.001019713 -0.001217394 0.000638026 9 1 0.001839662 0.001021042 -0.001374296 10 1 0.000255967 0.000502610 0.000548004 11 1 -0.000206337 -0.001049038 0.001277964 12 1 0.000163875 -0.001265227 0.001023924 13 1 -0.000416675 0.000471028 -0.000187316 14 1 0.000194612 0.000527455 0.000033437 15 1 -0.000080703 0.000025743 -0.000478226 16 1 -0.000260355 -0.000346335 0.000264541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003829963 RMS 0.001333038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003743937 RMS 0.000868309 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 23 24 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 --- -0.20365 0.00235 0.00845 0.01637 0.01772 Eigenvalues --- 0.02107 0.02973 0.03593 0.03826 0.04345 Eigenvalues --- 0.04537 0.04948 0.05412 0.06029 0.06061 Eigenvalues --- 0.06285 0.06340 0.06990 0.07438 0.07662 Eigenvalues --- 0.07814 0.09105 0.10289 0.11395 0.15119 Eigenvalues --- 0.17293 0.18687 0.28171 0.31907 0.33678 Eigenvalues --- 0.35027 0.35147 0.35229 0.35485 0.35766 Eigenvalues --- 0.35778 0.35936 0.35971 0.40146 0.41808 Eigenvalues --- 0.46006 0.545021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56184 -0.55458 -0.23969 0.23395 0.22998 R12 D1 D25 D24 D27 1 -0.22663 -0.10663 0.10520 0.10480 0.10354 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05335 -0.23969 -0.00129 -0.20365 2 R2 0.00405 0.00201 -0.00049 0.00235 3 R3 0.00296 0.00317 -0.00048 0.00845 4 R4 -0.05296 0.23395 0.00023 0.01637 5 R5 -0.00003 -0.00371 -0.00118 0.01772 6 R6 0.58134 -0.55458 0.00085 0.02107 7 R7 -0.00413 -0.00244 -0.00017 0.02973 8 R8 -0.00304 -0.00274 -0.00022 0.03593 9 R9 -0.05354 0.22998 0.00025 0.03826 10 R10 -0.00304 -0.00277 -0.00033 0.04345 11 R11 -0.00413 -0.00173 -0.00008 0.04537 12 R12 0.05284 -0.22663 0.00016 0.04948 13 R13 -0.00003 0.00284 0.00018 0.05412 14 R14 0.00296 0.00319 -0.00005 0.06029 15 R15 0.00405 0.00155 0.00077 0.06061 16 R16 -0.58288 0.56184 -0.00002 0.06285 17 A1 -0.03710 0.04381 -0.00059 0.06340 18 A2 -0.01121 0.03581 0.00022 0.06990 19 A3 -0.02818 -0.00191 0.00044 0.07438 20 A4 -0.00605 0.01171 0.00012 0.07662 21 A5 -0.00402 -0.00560 0.00007 0.07814 22 A6 0.00984 -0.00826 0.00020 0.09105 23 A7 -0.10877 0.09313 0.00017 0.10289 24 A8 0.05330 -0.03725 0.00034 0.11395 25 A9 0.02196 -0.02587 -0.00058 0.15119 26 A10 -0.05130 -0.00203 -0.00038 0.17293 27 A11 -0.01024 0.02452 0.00118 0.18687 28 A12 0.01373 0.00308 0.00059 0.28171 29 A13 -0.10948 0.07426 0.00251 0.31907 30 A14 0.00745 0.04299 -0.00048 0.33678 31 A15 -0.03240 0.01143 0.00010 0.35027 32 A16 0.00930 -0.02540 0.00001 0.35147 33 A17 0.03777 -0.04743 0.00003 0.35229 34 A18 0.02746 0.00497 0.00011 0.35485 35 A19 0.00563 -0.00770 -0.00017 0.35766 36 A20 0.00411 -0.00112 0.00006 0.35778 37 A21 -0.00983 0.00810 0.00005 0.35936 38 A22 -0.02266 0.03127 -0.00029 0.35971 39 A23 -0.05195 0.04073 0.00200 0.40146 40 A24 -0.01365 -0.00182 0.00464 0.41808 41 A25 0.11060 -0.09890 0.00063 0.46006 42 A26 0.03346 -0.01710 -0.00505 0.54502 43 A27 -0.00863 -0.02522 0.000001000.00000 44 A28 0.10952 -0.08565 0.000001000.00000 45 A29 0.00837 -0.02796 0.000001000.00000 46 A30 0.05156 -0.02259 0.000001000.00000 47 D1 0.15635 -0.10663 0.000001000.00000 48 D2 0.15485 -0.09845 0.000001000.00000 49 D3 0.00324 0.03921 0.000001000.00000 50 D4 0.00174 0.04739 0.000001000.00000 51 D5 0.05642 -0.04708 0.000001000.00000 52 D6 0.17274 -0.09317 0.000001000.00000 53 D7 -0.01227 0.02800 0.000001000.00000 54 D8 0.05498 -0.05471 0.000001000.00000 55 D9 0.17130 -0.10079 0.000001000.00000 56 D10 -0.01371 0.02037 0.000001000.00000 57 D11 -0.00392 -0.01645 0.000001000.00000 58 D12 -0.01042 -0.01746 0.000001000.00000 59 D13 0.01573 -0.00062 0.000001000.00000 60 D14 -0.00912 -0.02203 0.000001000.00000 61 D15 -0.01561 -0.02305 0.000001000.00000 62 D16 0.01054 -0.00620 0.000001000.00000 63 D17 -0.00399 -0.01372 0.000001000.00000 64 D18 -0.01049 -0.01473 0.000001000.00000 65 D19 0.01566 0.00211 0.000001000.00000 66 D20 -0.05789 0.06124 0.000001000.00000 67 D21 -0.05553 0.06163 0.000001000.00000 68 D22 -0.00469 -0.02551 0.000001000.00000 69 D23 -0.00232 -0.02511 0.000001000.00000 70 D24 -0.15805 0.10480 0.000001000.00000 71 D25 -0.15569 0.10520 0.000001000.00000 72 D26 0.01390 -0.04013 0.000001000.00000 73 D27 -0.17148 0.10354 0.000001000.00000 74 D28 0.01441 -0.04242 0.000001000.00000 75 D29 -0.17097 0.10125 0.000001000.00000 76 D30 0.05624 -0.03827 0.000001000.00000 77 D31 0.05474 -0.03009 0.000001000.00000 78 D32 0.00408 -0.01031 0.000001000.00000 79 D33 0.00322 -0.01721 0.000001000.00000 80 D34 0.00847 -0.00644 0.000001000.00000 81 D35 -0.01466 -0.01097 0.000001000.00000 82 D36 -0.01552 -0.01786 0.000001000.00000 83 D37 -0.01027 -0.00710 0.000001000.00000 84 D38 0.01164 -0.00048 0.000001000.00000 85 D39 0.01078 -0.00737 0.000001000.00000 86 D40 0.01603 0.00339 0.000001000.00000 87 D41 -0.05467 0.03429 0.000001000.00000 88 D42 -0.05415 0.03200 0.000001000.00000 RFO step: Lambda0=8.231205766D-06 Lambda=-3.94736474D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02437359 RMS(Int)= 0.00026316 Iteration 2 RMS(Cart)= 0.00033235 RMS(Int)= 0.00006571 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61723 0.00078 0.00000 -0.00187 -0.00189 2.61535 R2 2.03062 0.00002 0.00000 -0.00073 -0.00073 2.02989 R3 2.03041 -0.00002 0.00000 -0.00012 -0.00012 2.03029 R4 2.61066 -0.00049 0.00000 -0.00015 -0.00016 2.61050 R5 2.03627 -0.00120 0.00000 0.00011 0.00011 2.03638 R6 3.97639 0.00374 0.00000 0.02092 0.02092 3.99731 R7 2.02941 0.00011 0.00000 -0.00019 -0.00019 2.02922 R8 2.03066 -0.00003 0.00000 -0.00038 -0.00038 2.03028 R9 2.61486 -0.00034 0.00000 -0.00218 -0.00217 2.61269 R10 2.03000 0.00006 0.00000 -0.00006 -0.00006 2.02994 R11 2.02996 0.00014 0.00000 -0.00028 -0.00028 2.02967 R12 2.61267 0.00004 0.00000 -0.00100 -0.00099 2.61168 R13 2.03831 -0.00206 0.00000 -0.00080 -0.00080 2.03751 R14 2.03120 -0.00021 0.00000 -0.00094 -0.00094 2.03026 R15 2.02996 0.00001 0.00000 -0.00022 -0.00022 2.02974 R16 3.97249 0.00242 0.00000 0.02040 0.02040 3.99288 A1 2.07489 -0.00001 0.00000 0.00720 0.00722 2.08211 A2 2.07400 0.00035 0.00000 -0.00135 -0.00140 2.07259 A3 1.99688 -0.00008 0.00000 0.00205 0.00199 1.99887 A4 2.10413 0.00266 0.00000 0.00836 0.00818 2.11232 A5 2.05533 -0.00103 0.00000 -0.00142 -0.00137 2.05397 A6 2.06137 -0.00169 0.00000 -0.00330 -0.00325 2.05811 A7 1.80639 -0.00043 0.00000 -0.00150 -0.00168 1.80470 A8 2.09774 -0.00016 0.00000 -0.00082 -0.00078 2.09696 A9 2.06400 -0.00005 0.00000 0.00320 0.00320 2.06720 A10 1.75175 0.00095 0.00000 0.00036 0.00046 1.75220 A11 1.60962 -0.00011 0.00000 -0.00418 -0.00413 1.60549 A12 1.99998 0.00002 0.00000 0.00038 0.00036 2.00034 A13 1.81742 -0.00043 0.00000 -0.00542 -0.00559 1.81183 A14 1.59078 -0.00015 0.00000 -0.00102 -0.00098 1.58980 A15 1.77753 0.00064 0.00000 -0.00382 -0.00374 1.77379 A16 2.07207 0.00024 0.00000 0.00055 0.00055 2.07262 A17 2.08576 -0.00042 0.00000 0.00153 0.00152 2.08728 A18 1.99409 0.00018 0.00000 0.00360 0.00358 1.99767 A19 2.10440 0.00271 0.00000 0.00964 0.00942 2.11382 A20 2.06252 -0.00158 0.00000 -0.00013 -0.00032 2.06220 A21 2.05680 -0.00123 0.00000 0.00185 0.00168 2.05848 A22 2.07387 -0.00055 0.00000 0.00315 0.00315 2.07702 A23 2.09517 -0.00031 0.00000 -0.00286 -0.00285 2.09232 A24 1.99399 0.00043 0.00000 0.00258 0.00257 1.99656 A25 1.81785 -0.00035 0.00000 -0.00460 -0.00480 1.81304 A26 1.76707 0.00079 0.00000 -0.00284 -0.00272 1.76435 A27 1.61433 -0.00093 0.00000 -0.00755 -0.00752 1.60681 A28 1.80710 -0.00014 0.00000 -0.00202 -0.00219 1.80491 A29 1.62137 -0.00033 0.00000 -0.00693 -0.00689 1.61447 A30 1.73730 0.00135 0.00000 0.00358 0.00367 1.74097 D1 3.02520 0.00025 0.00000 0.01910 0.01903 3.04423 D2 0.26251 0.00083 0.00000 0.00926 0.00923 0.27174 D3 -0.68536 0.00072 0.00000 0.03462 0.03463 -0.65072 D4 2.83514 0.00130 0.00000 0.02479 0.02483 2.85997 D5 -1.16543 0.00109 0.00000 0.01253 0.01259 -1.15284 D6 -3.09784 0.00029 0.00000 0.01353 0.01359 -3.08425 D7 0.58061 0.00069 0.00000 0.00778 0.00778 0.58839 D8 1.59599 0.00066 0.00000 0.02281 0.02282 1.61881 D9 -0.33643 -0.00015 0.00000 0.02381 0.02382 -0.31261 D10 -2.94116 0.00026 0.00000 0.01806 0.01801 -2.92315 D11 0.09443 -0.00047 0.00000 -0.03588 -0.03590 0.05853 D12 2.18959 -0.00034 0.00000 -0.03653 -0.03654 2.15304 D13 -2.08497 -0.00011 0.00000 -0.03353 -0.03354 -2.11851 D14 2.27135 -0.00042 0.00000 -0.03722 -0.03723 2.23412 D15 -1.91668 -0.00029 0.00000 -0.03786 -0.03787 -1.95455 D16 0.09195 -0.00006 0.00000 -0.03486 -0.03487 0.05708 D17 -1.99604 -0.00030 0.00000 -0.03770 -0.03771 -2.03375 D18 0.09912 -0.00017 0.00000 -0.03835 -0.03835 0.06077 D19 2.10775 0.00006 0.00000 -0.03535 -0.03535 2.07240 D20 1.07598 -0.00053 0.00000 0.02250 0.02245 1.09844 D21 -1.69431 0.00008 0.00000 -0.01191 -0.01192 -1.70623 D22 -0.65696 -0.00018 0.00000 0.02676 0.02676 -0.63020 D23 2.85593 0.00043 0.00000 -0.00765 -0.00761 2.84832 D24 3.04272 -0.00025 0.00000 0.01458 0.01452 3.05724 D25 0.27242 0.00036 0.00000 -0.01983 -0.01985 0.25257 D26 0.59852 0.00028 0.00000 0.00380 0.00379 0.60232 D27 -3.07900 -0.00048 0.00000 0.01049 0.01053 -3.06847 D28 -2.91319 -0.00040 0.00000 0.03769 0.03767 -2.87551 D29 -0.30753 -0.00117 0.00000 0.04438 0.04442 -0.26311 D30 1.07667 -0.00047 0.00000 0.02228 0.02223 1.09890 D31 -1.68602 0.00010 0.00000 0.01245 0.01243 -1.67359 D32 0.09405 -0.00047 0.00000 -0.03688 -0.03686 0.05719 D33 -2.01045 0.00023 0.00000 -0.03762 -0.03762 -2.04806 D34 2.26246 -0.00032 0.00000 -0.03929 -0.03928 2.22317 D35 -2.06876 -0.00065 0.00000 -0.04174 -0.04172 -2.11049 D36 2.10993 0.00005 0.00000 -0.04249 -0.04248 2.06744 D37 0.09964 -0.00050 0.00000 -0.04416 -0.04415 0.05549 D38 2.19862 -0.00046 0.00000 -0.04162 -0.04161 2.15701 D39 0.09413 0.00024 0.00000 -0.04237 -0.04237 0.05176 D40 -1.91615 -0.00031 0.00000 -0.04404 -0.04404 -1.96019 D41 -1.16532 0.00095 0.00000 0.01220 0.01226 -1.15307 D42 1.60615 0.00027 0.00000 0.04609 0.04614 1.65229 Item Value Threshold Converged? Maximum Force 0.003744 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.067161 0.001800 NO RMS Displacement 0.024391 0.001200 NO Predicted change in Energy=-2.021540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119196 -0.570791 0.226848 2 6 0 0.085768 0.351776 1.237919 3 6 0 1.197537 0.277989 2.054524 4 6 0 0.901684 -1.522897 3.123970 5 6 0 -0.259571 -2.041684 2.581878 6 6 0 -0.324962 -2.407581 1.250759 7 1 0 -1.035644 -0.542397 -0.332760 8 1 0 -0.770643 0.896789 1.599519 9 1 0 -1.186673 -1.868195 3.104282 10 1 0 0.548046 -2.821350 0.780746 11 1 0 -1.255436 -2.745101 0.833658 12 1 0 0.729731 -0.929294 -0.325507 13 1 0 1.316110 0.969043 2.867834 14 1 0 2.118935 -0.079709 1.633373 15 1 0 1.846321 -1.904358 2.783313 16 1 0 0.903164 -1.174202 4.139847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383981 0.000000 3 C 2.407200 1.381419 0.000000 4 C 3.215901 2.781602 2.115286 0.000000 5 C 2.780179 2.766611 2.789650 1.382576 0.000000 6 C 2.112943 2.789787 3.190035 2.407540 1.382039 7 H 1.074172 2.127003 3.370349 4.082108 3.368274 8 H 2.112440 1.077606 2.112741 3.312931 3.140199 9 H 3.332025 3.167126 3.375286 2.116803 1.078203 10 H 2.411852 3.239049 3.413247 2.702173 2.122310 11 H 2.527228 3.398956 4.080032 3.375275 2.131388 12 H 1.074382 2.121350 2.709414 3.504400 3.266345 13 H 3.377277 2.133397 1.073819 2.539117 3.410134 14 H 2.688625 2.115735 1.074380 2.405488 3.225880 15 H 3.489580 3.252373 2.390543 1.074197 2.119957 16 H 4.089118 3.379043 2.558141 1.074056 2.128790 6 7 8 9 10 6 C 0.000000 7 H 2.547845 0.000000 8 H 3.352481 2.423878 0.000000 9 H 2.114007 3.686978 3.175300 0.000000 10 H 1.074366 2.990251 4.029131 3.052306 0.000000 11 H 1.074092 2.502149 3.752990 2.435041 1.805869 12 H 2.404646 1.807288 3.048184 4.039503 2.199245 13 H 4.087742 4.249588 2.443027 3.790745 4.394649 14 H 3.396766 3.745815 3.050304 4.036001 3.272807 15 H 2.704889 4.457642 4.012019 3.050145 2.556691 16 H 3.372884 4.915523 3.680204 2.433401 3.758027 11 12 13 14 15 11 H 0.000000 12 H 2.929454 0.000000 13 H 4.954350 3.760977 0.000000 14 H 4.373813 2.547331 1.807845 0.000000 15 H 3.758843 3.444166 2.923132 2.173942 0.000000 16 H 4.249490 4.475426 2.526269 2.993063 1.806338 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 1.093389 -1.178466 0.152123 2 6 0 1.382792 0.048669 -0.418657 3 6 0 1.020487 1.227057 0.204604 4 6 0 -1.093620 1.179288 0.152649 5 6 0 -1.382141 -0.047629 -0.415636 6 6 0 -1.018289 -1.226452 0.207276 7 1 0 1.306205 -2.076844 -0.396941 8 1 0 1.569750 0.075743 -1.479575 9 1 0 -1.601686 -0.080611 -1.470736 10 1 0 -1.036083 -1.275642 1.280367 11 1 0 -1.191738 -2.166337 -0.282833 12 1 0 1.162309 -1.281143 1.219365 13 1 0 1.204821 2.169794 -0.275350 14 1 0 1.030592 1.262096 1.278365 15 1 0 -1.142538 1.278146 1.221168 16 1 0 -1.317339 2.079995 -0.387975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5462941 3.8092051 2.4061533 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 229.4646284288 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) = -231.602358015 A.U. after 12 cycles Convg = 0.7075D-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 -0.000480550 0.001647976 -0.000406706 2 6 0.001108658 0.001631774 -0.001608631 3 6 -0.000660506 0.002244478 -0.000450968 4 6 -0.000946888 -0.001847593 0.001109744 5 6 0.001105241 -0.005099703 0.002402298 6 6 -0.002672948 0.000543668 -0.000708912 7 1 0.000332784 0.000553465 -0.000616448 8 1 0.000795563 -0.001386443 0.000603253 9 1 0.001398682 0.002447898 -0.001895806 10 1 0.000489034 0.000766663 0.000257104 11 1 -0.000067169 -0.001392929 0.001208127 12 1 0.000028998 -0.000733850 0.000516694 13 1 -0.000399079 0.000662201 -0.000393224 14 1 0.000155346 0.000230401 0.000079678 15 1 -0.000016139 0.000188308 -0.000351676 16 1 -0.000171026 -0.000456315 0.000255473 ------------------------------------------------------------------- Cartesian Forces: Max 0.005099703 RMS 0.001318250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003173033 RMS 0.000693995 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 21 22 23 24 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 --- -0.20373 0.00265 0.00814 0.01637 0.01799 Eigenvalues --- 0.02114 0.02795 0.03597 0.03773 0.04414 Eigenvalues --- 0.04532 0.04975 0.05405 0.06040 0.06064 Eigenvalues --- 0.06293 0.06318 0.06998 0.07442 0.07673 Eigenvalues --- 0.07806 0.09084 0.10295 0.11500 0.15130 Eigenvalues --- 0.17391 0.18766 0.28187 0.31861 0.33680 Eigenvalues --- 0.35027 0.35148 0.35229 0.35486 0.35766 Eigenvalues --- 0.35778 0.35936 0.35970 0.40135 0.41587 Eigenvalues --- 0.46108 0.539121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56162 -0.55614 0.23998 -0.23476 -0.23033 R12 D1 D9 D25 D24 1 0.22586 0.11135 0.10753 -0.10285 -0.10211 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 0.23998 0.00096 -0.20373 2 R2 0.00406 -0.00214 -0.00054 0.00265 3 R3 0.00297 -0.00312 -0.00053 0.00814 4 R4 -0.05307 -0.23476 -0.00048 0.01637 5 R5 -0.00002 0.00386 0.00031 0.01799 6 R6 0.58174 0.56162 -0.00002 0.02114 7 R7 -0.00412 0.00228 -0.00052 0.02795 8 R8 -0.00303 0.00263 -0.00008 0.03597 9 R9 -0.05333 -0.23033 0.00002 0.03773 10 R10 -0.00303 0.00269 -0.00047 0.04414 11 R11 -0.00412 0.00159 0.00000 0.04532 12 R12 0.05303 0.22586 0.00003 0.04975 13 R13 -0.00002 -0.00279 0.00009 0.05405 14 R14 0.00297 -0.00333 0.00022 0.06040 15 R15 0.00406 -0.00159 -0.00024 0.06064 16 R16 -0.58279 -0.55614 -0.00013 0.06293 17 A1 -0.03710 -0.04234 0.00011 0.06318 18 A2 -0.00953 -0.03543 -0.00001 0.06998 19 A3 -0.02762 0.00339 0.00046 0.07442 20 A4 -0.00371 -0.01072 0.00018 0.07673 21 A5 -0.00517 0.00558 0.00024 0.07806 22 A6 0.00872 0.00980 0.00022 0.09084 23 A7 -0.10897 -0.09408 0.00000 0.10295 24 A8 0.05237 0.03826 0.00019 0.11500 25 A9 0.02216 0.02529 -0.00079 0.15130 26 A10 -0.05120 0.00171 0.00019 0.17391 27 A11 -0.00989 -0.02699 -0.00049 0.18766 28 A12 0.01339 -0.00229 0.00039 0.28187 29 A13 -0.10979 -0.07691 0.00186 0.31861 30 A14 0.00809 -0.04277 -0.00035 0.33680 31 A15 -0.03283 -0.01165 0.00002 0.35027 32 A16 0.00814 0.02463 -0.00001 0.35148 33 A17 0.03768 0.04741 0.00004 0.35229 34 A18 0.02713 -0.00409 -0.00008 0.35486 35 A19 0.00341 0.00715 -0.00004 0.35766 36 A20 0.00543 0.00147 0.00005 0.35778 37 A21 -0.00889 -0.00793 -0.00001 0.35936 38 A22 -0.02267 -0.02849 -0.00010 0.35970 39 A23 -0.05123 -0.04086 0.00142 0.40135 40 A24 -0.01330 0.00240 0.00319 0.41587 41 A25 0.11052 0.09936 0.00048 0.46108 42 A26 0.03338 0.01526 -0.00474 0.53912 43 A27 -0.00881 0.02420 0.000001000.00000 44 A28 0.10954 0.08359 0.000001000.00000 45 A29 0.00831 0.02883 0.000001000.00000 46 A30 0.05164 0.01925 0.000001000.00000 47 D1 0.15657 0.11135 0.000001000.00000 48 D2 0.15521 0.09510 0.000001000.00000 49 D3 0.00297 -0.03292 0.000001000.00000 50 D4 0.00162 -0.04916 0.000001000.00000 51 D5 0.05623 0.04554 0.000001000.00000 52 D6 0.17284 0.09212 0.000001000.00000 53 D7 -0.01242 -0.03356 0.000001000.00000 54 D8 0.05474 0.06094 0.000001000.00000 55 D9 0.17135 0.10753 0.000001000.00000 56 D10 -0.01391 -0.01815 0.000001000.00000 57 D11 -0.00246 0.01514 0.000001000.00000 58 D12 -0.00958 0.01561 0.000001000.00000 59 D13 0.01634 -0.00009 0.000001000.00000 60 D14 -0.00848 0.02142 0.000001000.00000 61 D15 -0.01560 0.02188 0.000001000.00000 62 D16 0.01032 0.00619 0.000001000.00000 63 D17 -0.00338 0.01336 0.000001000.00000 64 D18 -0.01050 0.01383 0.000001000.00000 65 D19 0.01543 -0.00187 0.000001000.00000 66 D20 -0.05682 -0.05619 0.000001000.00000 67 D21 -0.05494 -0.05694 0.000001000.00000 68 D22 -0.00388 0.03212 0.000001000.00000 69 D23 -0.00200 0.03137 0.000001000.00000 70 D24 -0.15760 -0.10211 0.000001000.00000 71 D25 -0.15572 -0.10285 0.000001000.00000 72 D26 0.01373 0.04019 0.000001000.00000 73 D27 -0.17182 -0.09855 0.000001000.00000 74 D28 0.01452 0.04269 0.000001000.00000 75 D29 -0.17103 -0.09606 0.000001000.00000 76 D30 0.05567 0.04337 0.000001000.00000 77 D31 0.05432 0.02713 0.000001000.00000 78 D32 0.00257 0.00436 0.000001000.00000 79 D33 0.00274 0.00938 0.000001000.00000 80 D34 0.00791 -0.00164 0.000001000.00000 81 D35 -0.01553 0.00441 0.000001000.00000 82 D36 -0.01536 0.00942 0.000001000.00000 83 D37 -0.01019 -0.00160 0.000001000.00000 84 D38 0.01047 -0.00679 0.000001000.00000 85 D39 0.01064 -0.00177 0.000001000.00000 86 D40 0.01581 -0.01279 0.000001000.00000 87 D41 -0.05501 -0.03525 0.000001000.00000 88 D42 -0.05422 -0.03276 0.000001000.00000 RFO step: Lambda0=4.495046659D-06 Lambda=-2.63814572D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02498197 RMS(Int)= 0.00026969 Iteration 2 RMS(Cart)= 0.00034326 RMS(Int)= 0.00007832 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61535 0.00006 0.00000 -0.00051 -0.00052 2.61482 R2 2.02989 0.00005 0.00000 -0.00030 -0.00030 2.02959 R3 2.03029 0.00000 0.00000 -0.00015 -0.00015 2.03014 R4 2.61050 -0.00068 0.00000 0.00149 0.00148 2.61199 R5 2.03638 -0.00113 0.00000 0.00038 0.00038 2.03676 R6 3.99731 0.00317 0.00000 0.01415 0.01417 4.01149 R7 2.02922 0.00008 0.00000 -0.00001 -0.00001 2.02922 R8 2.03028 0.00003 0.00000 -0.00037 -0.00037 2.02992 R9 2.61269 -0.00050 0.00000 -0.00002 -0.00001 2.61268 R10 2.02994 0.00003 0.00000 0.00007 0.00007 2.03000 R11 2.02967 0.00009 0.00000 -0.00003 -0.00003 2.02964 R12 2.61168 -0.00019 0.00000 -0.00114 -0.00114 2.61054 R13 2.03751 -0.00173 0.00000 -0.00375 -0.00375 2.03376 R14 2.03026 -0.00001 0.00000 -0.00037 -0.00037 2.02988 R15 2.02974 0.00003 0.00000 -0.00001 -0.00001 2.02973 R16 3.99288 0.00222 0.00000 0.01448 0.01446 4.00734 A1 2.08211 -0.00025 0.00000 0.00606 0.00611 2.08822 A2 2.07259 0.00029 0.00000 -0.00431 -0.00429 2.06830 A3 1.99887 -0.00002 0.00000 0.00202 0.00199 2.00086 A4 2.11232 0.00127 0.00000 -0.00319 -0.00335 2.10896 A5 2.05397 -0.00046 0.00000 0.00444 0.00447 2.05844 A6 2.05811 -0.00095 0.00000 0.00282 0.00285 2.06097 A7 1.80470 -0.00002 0.00000 0.00026 0.00003 1.80473 A8 2.09696 -0.00040 0.00000 -0.00255 -0.00252 2.09444 A9 2.06720 0.00005 0.00000 -0.00093 -0.00093 2.06627 A10 1.75220 0.00081 0.00000 0.00825 0.00838 1.76059 A11 1.60549 -0.00025 0.00000 -0.00750 -0.00747 1.59802 A12 2.00034 0.00009 0.00000 0.00294 0.00294 2.00328 A13 1.81183 -0.00008 0.00000 -0.00508 -0.00528 1.80655 A14 1.58980 -0.00023 0.00000 0.00363 0.00366 1.59346 A15 1.77379 0.00045 0.00000 -0.00456 -0.00445 1.76934 A16 2.07262 0.00024 0.00000 0.00124 0.00125 2.07387 A17 2.08728 -0.00040 0.00000 0.00065 0.00065 2.08794 A18 1.99767 0.00012 0.00000 0.00154 0.00153 1.99920 A19 2.11382 0.00134 0.00000 0.00540 0.00527 2.11909 A20 2.06220 -0.00090 0.00000 -0.00385 -0.00379 2.05841 A21 2.05848 -0.00076 0.00000 -0.00271 -0.00266 2.05581 A22 2.07702 -0.00041 0.00000 0.00676 0.00677 2.08379 A23 2.09232 -0.00040 0.00000 -0.00462 -0.00457 2.08776 A24 1.99656 0.00038 0.00000 0.00003 0.00002 1.99658 A25 1.81304 -0.00002 0.00000 -0.00374 -0.00407 1.80898 A26 1.76435 0.00056 0.00000 -0.00257 -0.00241 1.76194 A27 1.60681 -0.00059 0.00000 -0.00114 -0.00107 1.60574 A28 1.80491 0.00020 0.00000 -0.00062 -0.00093 1.80398 A29 1.61447 -0.00056 0.00000 -0.00832 -0.00822 1.60625 A30 1.74097 0.00123 0.00000 0.00480 0.00495 1.74591 D1 3.04423 0.00015 0.00000 0.02601 0.02591 3.07014 D2 0.27174 0.00079 0.00000 0.01309 0.01305 0.28479 D3 -0.65072 0.00020 0.00000 0.03400 0.03400 -0.61672 D4 2.85997 0.00084 0.00000 0.02108 0.02115 2.88112 D5 -1.15284 0.00086 0.00000 0.00863 0.00874 -1.14410 D6 -3.08425 0.00005 0.00000 -0.00066 -0.00056 -3.08481 D7 0.58839 0.00057 0.00000 -0.00042 -0.00040 0.58799 D8 1.61881 0.00032 0.00000 0.02190 0.02194 1.64075 D9 -0.31261 -0.00049 0.00000 0.01262 0.01264 -0.29997 D10 -2.92315 0.00002 0.00000 0.01285 0.01280 -2.91035 D11 0.05853 -0.00028 0.00000 -0.03364 -0.03363 0.02490 D12 2.15304 -0.00012 0.00000 -0.03211 -0.03212 2.12092 D13 -2.11851 0.00000 0.00000 -0.03021 -0.03022 -2.14873 D14 2.23412 -0.00039 0.00000 -0.03290 -0.03287 2.20125 D15 -1.95455 -0.00023 0.00000 -0.03137 -0.03137 -1.98591 D16 0.05708 -0.00011 0.00000 -0.02947 -0.02947 0.02762 D17 -2.03375 -0.00025 0.00000 -0.03050 -0.03049 -2.06423 D18 0.06077 -0.00009 0.00000 -0.02897 -0.02898 0.03179 D19 2.07240 0.00003 0.00000 -0.02707 -0.02708 2.04532 D20 1.09844 -0.00070 0.00000 0.02105 0.02094 1.11938 D21 -1.70623 0.00053 0.00000 0.02551 0.02547 -1.68076 D22 -0.63020 -0.00045 0.00000 0.01933 0.01931 -0.61089 D23 2.84832 0.00078 0.00000 0.02380 0.02384 2.87216 D24 3.05724 -0.00039 0.00000 0.01203 0.01194 3.06918 D25 0.25257 0.00084 0.00000 0.01649 0.01647 0.26905 D26 0.60232 0.00032 0.00000 0.00847 0.00845 0.61077 D27 -3.06847 -0.00048 0.00000 0.01304 0.01313 -3.05534 D28 -2.87551 -0.00094 0.00000 0.00379 0.00372 -2.87179 D29 -0.26311 -0.00174 0.00000 0.00837 0.00840 -0.25471 D30 1.09890 -0.00042 0.00000 0.02888 0.02881 1.12771 D31 -1.67359 0.00022 0.00000 0.01596 0.01596 -1.65763 D32 0.05719 -0.00044 0.00000 -0.04489 -0.04490 0.01229 D33 -2.04806 0.00012 0.00000 -0.04932 -0.04933 -2.09739 D34 2.22317 -0.00030 0.00000 -0.04823 -0.04823 2.17494 D35 -2.11049 -0.00040 0.00000 -0.04898 -0.04898 -2.15947 D36 2.06744 0.00016 0.00000 -0.05341 -0.05341 2.01404 D37 0.05549 -0.00026 0.00000 -0.05232 -0.05231 0.00318 D38 2.15701 -0.00031 0.00000 -0.05045 -0.05046 2.10655 D39 0.05176 0.00025 0.00000 -0.05488 -0.05489 -0.00313 D40 -1.96019 -0.00018 0.00000 -0.05379 -0.05379 -2.01398 D41 -1.15307 0.00100 0.00000 0.01645 0.01652 -1.13654 D42 1.65229 -0.00025 0.00000 0.01178 0.01179 1.66408 Item Value Threshold Converged? Maximum Force 0.003173 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.068771 0.001800 NO RMS Displacement 0.025005 0.001200 NO Predicted change in Energy=-1.363619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101526 -0.573505 0.223411 2 6 0 0.077642 0.350418 1.237762 3 6 0 1.184719 0.290572 2.063163 4 6 0 0.916159 -1.533554 3.115144 5 6 0 -0.254845 -2.042685 2.585013 6 6 0 -0.343841 -2.409686 1.256195 7 1 0 -1.000234 -0.549752 -0.364180 8 1 0 -0.786900 0.891136 1.586844 9 1 0 -1.171873 -1.856245 3.116565 10 1 0 0.511654 -2.840175 0.769733 11 1 0 -1.288463 -2.726719 0.855143 12 1 0 0.764701 -0.937446 -0.297477 13 1 0 1.284440 0.981964 2.878707 14 1 0 2.113948 -0.052080 1.647230 15 1 0 1.855046 -1.909157 2.752671 16 1 0 0.934544 -1.195048 4.134280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383706 0.000000 3 C 2.405357 1.382204 0.000000 4 C 3.212398 2.788732 2.122787 0.000000 5 C 2.785527 2.766329 2.790835 1.382572 0.000000 6 C 2.120594 2.792161 3.206101 2.410581 1.381437 7 H 1.074012 2.130338 3.372263 4.092203 3.388539 8 H 2.115150 1.077807 2.115381 3.333951 3.144317 9 H 3.340868 3.156034 3.357380 2.112821 1.076219 10 H 2.410862 3.253813 3.453629 2.715113 2.125736 11 H 2.538550 3.388424 4.084114 3.375146 2.128079 12 H 1.074304 2.118396 2.693893 3.467602 3.251119 13 H 3.375053 2.132584 1.073816 2.553305 3.406488 14 H 2.684673 2.115706 1.074186 2.405044 3.233129 15 H 3.465444 3.249584 2.400743 1.074232 2.120750 16 H 4.093245 3.393017 2.561090 1.074039 2.129169 6 7 8 9 10 6 C 0.000000 7 H 2.552610 0.000000 8 H 3.346798 2.434783 0.000000 9 H 2.110192 3.721823 3.168020 0.000000 10 H 1.074168 2.969445 4.034426 3.051229 0.000000 11 H 1.074088 2.511774 3.725027 2.425974 1.805710 12 H 2.410446 1.808246 3.049893 4.031152 2.196212 13 H 4.097211 4.252318 2.442869 3.761048 4.433251 14 H 3.428110 3.740532 3.050938 4.026236 3.333290 15 H 2.706488 4.440199 4.022521 3.049174 2.569735 16 H 3.375350 4.939222 3.715503 2.431032 3.769012 11 12 13 14 15 11 H 0.000000 12 H 2.957282 0.000000 13 H 4.946613 3.747320 0.000000 14 H 4.399716 2.527098 1.809383 0.000000 15 H 3.761738 3.381786 2.949586 2.176641 0.000000 16 H 4.247413 4.442485 2.537376 2.980401 1.807241 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 1.067924 -1.197569 0.171846 2 6 0 1.383125 0.011893 -0.421864 3 6 0 1.053859 1.207691 0.188167 4 6 0 -1.068841 1.201124 0.170263 5 6 0 -1.383098 -0.011344 -0.415115 6 6 0 -1.052575 -1.209336 0.188159 7 1 0 1.273061 -2.114341 -0.348683 8 1 0 1.574330 0.019141 -1.482550 9 1 0 -1.593396 -0.022251 -1.470531 10 1 0 -1.081990 -1.286026 1.259182 11 1 0 -1.238561 -2.132722 -0.328011 12 1 0 1.114105 -1.270503 1.242676 13 1 0 1.257757 2.137757 -0.308303 14 1 0 1.073900 1.256209 1.261070 15 1 0 -1.102475 1.283561 1.240799 16 1 0 -1.279094 2.114416 -0.354384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5435632 3.7960583 2.4002747 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 229.3011732972 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) = -231.602528834 A.U. after 12 cycles Convg = 0.5104D-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 -0.000733653 0.002018789 0.000467179 2 6 0.001960509 0.001583555 -0.002383238 3 6 -0.001553593 0.001482865 -0.000464123 4 6 -0.001321177 -0.001320786 0.000675729 5 6 0.002546721 -0.004707340 0.002075989 6 6 -0.002521694 0.000757718 -0.001189037 7 1 0.000122085 0.000391569 -0.000239459 8 1 0.000916460 -0.001641753 0.000411094 9 1 0.000132362 0.002270069 -0.000982483 10 1 0.000667312 0.000688567 0.000612276 11 1 0.000003786 -0.001409690 0.000928466 12 1 -0.000130381 -0.000561728 0.000123489 13 1 -0.000154466 0.000327222 -0.000185147 14 1 0.000286279 0.000390251 0.000228918 15 1 -0.000077681 0.000057811 -0.000227314 16 1 -0.000142872 -0.000327119 0.000147661 ------------------------------------------------------------------- Cartesian Forces: Max 0.004707340 RMS 0.001308294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002488518 RMS 0.000622842 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 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 --- -0.20384 0.00276 0.00868 0.01612 0.01792 Eigenvalues --- 0.02121 0.02766 0.03606 0.03786 0.04400 Eigenvalues --- 0.04534 0.04974 0.05407 0.06041 0.06067 Eigenvalues --- 0.06298 0.06321 0.07006 0.07439 0.07674 Eigenvalues --- 0.07815 0.09081 0.10305 0.11516 0.15116 Eigenvalues --- 0.17432 0.18796 0.28202 0.31851 0.33690 Eigenvalues --- 0.35027 0.35148 0.35229 0.35486 0.35766 Eigenvalues --- 0.35778 0.35936 0.35970 0.40125 0.41520 Eigenvalues --- 0.46130 0.538321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56448 -0.55319 0.23969 -0.23475 -0.23100 R12 D1 D9 D24 D25 1 0.22581 0.11385 0.11070 -0.10061 -0.10018 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05282 0.23969 0.00070 -0.20384 2 R2 0.00406 -0.00218 -0.00039 0.00276 3 R3 0.00297 -0.00313 -0.00009 0.00868 4 R4 -0.05314 -0.23475 -0.00030 0.01612 5 R5 -0.00002 0.00374 0.00014 0.01792 6 R6 0.58169 0.56448 0.00001 0.02121 7 R7 -0.00412 0.00223 0.00028 0.02766 8 R8 -0.00303 0.00257 -0.00035 0.03606 9 R9 -0.05329 -0.23100 -0.00033 0.03786 10 R10 -0.00303 0.00267 -0.00024 0.04400 11 R11 -0.00412 0.00153 -0.00005 0.04534 12 R12 0.05338 0.22581 0.00010 0.04974 13 R13 -0.00003 -0.00275 0.00013 0.05407 14 R14 0.00297 -0.00337 -0.00003 0.06041 15 R15 0.00406 -0.00161 -0.00011 0.06067 16 R16 -0.58280 -0.55319 0.00017 0.06298 17 A1 -0.03722 -0.04188 0.00002 0.06321 18 A2 -0.00852 -0.03463 -0.00010 0.07006 19 A3 -0.02742 0.00404 0.00026 0.07439 20 A4 -0.00143 -0.00857 0.00017 0.07674 21 A5 -0.00648 0.00464 0.00009 0.07815 22 A6 0.00777 0.00963 -0.00005 0.09081 23 A7 -0.10872 -0.09388 -0.00003 0.10305 24 A8 0.05223 0.03814 0.00002 0.11516 25 A9 0.02246 0.02547 -0.00050 0.15116 26 A10 -0.05096 0.00224 0.00012 0.17432 27 A11 -0.01062 -0.02921 -0.00002 0.18796 28 A12 0.01345 -0.00157 0.00056 0.28202 29 A13 -0.11002 -0.07853 0.00180 0.31851 30 A14 0.00860 -0.04256 0.00088 0.33690 31 A15 -0.03321 -0.01196 0.00003 0.35027 32 A16 0.00731 0.02394 -0.00008 0.35148 33 A17 0.03769 0.04813 -0.00010 0.35229 34 A18 0.02697 -0.00405 0.00002 0.35486 35 A19 0.00117 0.00561 -0.00001 0.35766 36 A20 0.00649 0.00198 -0.00003 0.35778 37 A21 -0.00771 -0.00728 -0.00006 0.35936 38 A22 -0.02260 -0.02751 0.00002 0.35970 39 A23 -0.05075 -0.04078 0.00051 0.40125 40 A24 -0.01294 0.00277 0.00221 0.41520 41 A25 0.11049 0.09933 0.00094 0.46130 42 A26 0.03308 0.01414 -0.00471 0.53832 43 A27 -0.00858 0.02373 0.000001000.00000 44 A28 0.10961 0.08288 0.000001000.00000 45 A29 0.00801 0.02839 0.000001000.00000 46 A30 0.05168 0.01876 0.000001000.00000 47 D1 0.15662 0.11385 0.000001000.00000 48 D2 0.15551 0.09396 0.000001000.00000 49 D3 0.00283 -0.02903 0.000001000.00000 50 D4 0.00172 -0.04891 0.000001000.00000 51 D5 0.05699 0.04605 0.000001000.00000 52 D6 0.17304 0.09178 0.000001000.00000 53 D7 -0.01193 -0.03517 0.000001000.00000 54 D8 0.05528 0.06497 0.000001000.00000 55 D9 0.17133 0.11070 0.000001000.00000 56 D10 -0.01364 -0.01625 0.000001000.00000 57 D11 -0.00039 0.01416 0.000001000.00000 58 D12 -0.00848 0.01373 0.000001000.00000 59 D13 0.01723 -0.00181 0.000001000.00000 60 D14 -0.00769 0.01974 0.000001000.00000 61 D15 -0.01578 0.01930 0.000001000.00000 62 D16 0.00993 0.00377 0.000001000.00000 63 D17 -0.00253 0.01180 0.000001000.00000 64 D18 -0.01062 0.01137 0.000001000.00000 65 D19 0.01509 -0.00417 0.000001000.00000 66 D20 -0.05637 -0.05343 0.000001000.00000 67 D21 -0.05471 -0.05300 0.000001000.00000 68 D22 -0.00343 0.03602 0.000001000.00000 69 D23 -0.00178 0.03645 0.000001000.00000 70 D24 -0.15743 -0.10061 0.000001000.00000 71 D25 -0.15578 -0.10018 0.000001000.00000 72 D26 0.01377 0.04015 0.000001000.00000 73 D27 -0.17192 -0.09716 0.000001000.00000 74 D28 0.01478 0.04146 0.000001000.00000 75 D29 -0.17091 -0.09585 0.000001000.00000 76 D30 0.05535 0.04633 0.000001000.00000 77 D31 0.05424 0.02645 0.000001000.00000 78 D32 0.00107 0.00028 0.000001000.00000 79 D33 0.00218 0.00536 0.000001000.00000 80 D34 0.00739 -0.00580 0.000001000.00000 81 D35 -0.01626 0.00066 0.000001000.00000 82 D36 -0.01515 0.00573 0.000001000.00000 83 D37 -0.00995 -0.00542 0.000001000.00000 84 D38 0.00953 -0.01083 0.000001000.00000 85 D39 0.01064 -0.00576 0.000001000.00000 86 D40 0.01585 -0.01691 0.000001000.00000 87 D41 -0.05547 -0.03537 0.000001000.00000 88 D42 -0.05446 -0.03406 0.000001000.00000 RFO step: Lambda0=2.391989545D-06 Lambda=-1.43314739D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01749898 RMS(Int)= 0.00012642 Iteration 2 RMS(Cart)= 0.00016294 RMS(Int)= 0.00003843 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61482 -0.00080 0.00000 -0.00337 -0.00336 2.61146 R2 2.02959 0.00004 0.00000 -0.00031 -0.00031 2.02927 R3 2.03014 0.00003 0.00000 0.00008 0.00008 2.03022 R4 2.61199 -0.00093 0.00000 -0.00135 -0.00135 2.61064 R5 2.03676 -0.00143 0.00000 -0.00229 -0.00229 2.03447 R6 4.01149 0.00249 0.00000 0.00803 0.00803 4.01952 R7 2.02922 0.00006 0.00000 -0.00007 -0.00007 2.02915 R8 2.02992 0.00003 0.00000 -0.00010 -0.00010 2.02982 R9 2.61268 -0.00106 0.00000 -0.00144 -0.00144 2.61124 R10 2.03000 -0.00001 0.00000 0.00002 0.00002 2.03002 R11 2.02964 0.00003 0.00000 -0.00023 -0.00023 2.02941 R12 2.61054 0.00013 0.00000 0.00132 0.00132 2.61185 R13 2.03376 -0.00020 0.00000 0.00186 0.00186 2.03562 R14 2.02988 -0.00002 0.00000 -0.00018 -0.00018 2.02970 R15 2.02973 0.00007 0.00000 0.00007 0.00007 2.02980 R16 4.00734 0.00204 0.00000 0.01323 0.01324 4.02058 A1 2.08822 -0.00012 0.00000 0.00552 0.00551 2.09373 A2 2.06830 0.00019 0.00000 0.00015 0.00014 2.06844 A3 2.00086 -0.00004 0.00000 0.00026 0.00024 2.00110 A4 2.10896 0.00139 0.00000 0.00443 0.00435 2.11331 A5 2.05844 -0.00067 0.00000 -0.00244 -0.00241 2.05603 A6 2.06097 -0.00092 0.00000 -0.00038 -0.00035 2.06062 A7 1.80473 0.00006 0.00000 0.00030 0.00017 1.80490 A8 2.09444 -0.00016 0.00000 0.00050 0.00052 2.09496 A9 2.06627 0.00006 0.00000 0.00437 0.00437 2.07064 A10 1.76059 0.00041 0.00000 -0.00261 -0.00255 1.75804 A11 1.59802 -0.00012 0.00000 -0.00278 -0.00274 1.59528 A12 2.00328 -0.00009 0.00000 -0.00235 -0.00237 2.00091 A13 1.80655 -0.00002 0.00000 -0.00326 -0.00340 1.80315 A14 1.59346 -0.00023 0.00000 0.00352 0.00354 1.59701 A15 1.76934 0.00041 0.00000 -0.00338 -0.00331 1.76603 A16 2.07387 0.00020 0.00000 -0.00125 -0.00124 2.07264 A17 2.08794 -0.00038 0.00000 0.00117 0.00117 2.08911 A18 1.99920 0.00011 0.00000 0.00186 0.00185 2.00105 A19 2.11909 0.00118 0.00000 0.00219 0.00213 2.12122 A20 2.05841 -0.00078 0.00000 -0.00295 -0.00293 2.05548 A21 2.05581 -0.00070 0.00000 -0.00086 -0.00084 2.05497 A22 2.08379 -0.00047 0.00000 -0.00098 -0.00097 2.08282 A23 2.08776 -0.00035 0.00000 -0.00315 -0.00314 2.08461 A24 1.99658 0.00039 0.00000 0.00232 0.00232 1.99891 A25 1.80898 0.00000 0.00000 -0.00561 -0.00573 1.80325 A26 1.76194 0.00041 0.00000 -0.00588 -0.00580 1.75614 A27 1.60574 -0.00048 0.00000 0.00004 0.00007 1.60581 A28 1.80398 0.00010 0.00000 0.00036 0.00022 1.80420 A29 1.60625 -0.00036 0.00000 -0.00528 -0.00525 1.60101 A30 1.74591 0.00116 0.00000 0.00868 0.00875 1.75466 D1 3.07014 -0.00018 0.00000 0.00778 0.00772 3.07786 D2 0.28479 0.00064 0.00000 0.00285 0.00283 0.28762 D3 -0.61672 -0.00012 0.00000 0.01964 0.01964 -0.59708 D4 2.88112 0.00069 0.00000 0.01472 0.01475 2.89587 D5 -1.14410 0.00076 0.00000 0.00874 0.00877 -1.13532 D6 -3.08481 0.00027 0.00000 0.01155 0.01159 -3.07322 D7 0.58799 0.00067 0.00000 0.00707 0.00706 0.59505 D8 1.64075 0.00000 0.00000 0.01326 0.01327 1.65402 D9 -0.29997 -0.00049 0.00000 0.01608 0.01609 -0.28388 D10 -2.91035 -0.00009 0.00000 0.01159 0.01156 -2.89879 D11 0.02490 -0.00030 0.00000 -0.02855 -0.02856 -0.00366 D12 2.12092 -0.00016 0.00000 -0.02937 -0.02938 2.09154 D13 -2.14873 -0.00005 0.00000 -0.02705 -0.02706 -2.17580 D14 2.20125 -0.00027 0.00000 -0.02899 -0.02899 2.17225 D15 -1.98591 -0.00013 0.00000 -0.02981 -0.02982 -2.01573 D16 0.02762 -0.00003 0.00000 -0.02749 -0.02750 0.00012 D17 -2.06423 -0.00034 0.00000 -0.03235 -0.03234 -2.09658 D18 0.03179 -0.00020 0.00000 -0.03317 -0.03317 -0.00138 D19 2.04532 -0.00009 0.00000 -0.03085 -0.03085 2.01447 D20 1.11938 -0.00080 0.00000 0.01507 0.01503 1.13441 D21 -1.68076 0.00035 0.00000 0.02061 0.02059 -1.66016 D22 -0.61089 -0.00058 0.00000 0.01325 0.01325 -0.59764 D23 2.87216 0.00058 0.00000 0.01879 0.01881 2.89097 D24 3.06918 -0.00048 0.00000 0.00911 0.00907 3.07825 D25 0.26905 0.00068 0.00000 0.01465 0.01463 0.28368 D26 0.61077 0.00038 0.00000 0.00469 0.00469 0.61546 D27 -3.05534 -0.00044 0.00000 0.00157 0.00162 -3.05371 D28 -2.87179 -0.00079 0.00000 -0.00123 -0.00126 -2.87305 D29 -0.25471 -0.00161 0.00000 -0.00435 -0.00433 -0.25905 D30 1.12771 -0.00063 0.00000 0.01641 0.01637 1.14409 D31 -1.65763 0.00018 0.00000 0.01149 0.01148 -1.64615 D32 0.01229 -0.00018 0.00000 -0.02747 -0.02746 -0.01517 D33 -2.09739 0.00040 0.00000 -0.02494 -0.02493 -2.12232 D34 2.17494 -0.00006 0.00000 -0.02726 -0.02724 2.14770 D35 -2.15947 -0.00022 0.00000 -0.02880 -0.02881 -2.18828 D36 2.01404 0.00036 0.00000 -0.02628 -0.02629 1.98775 D37 0.00318 -0.00010 0.00000 -0.02860 -0.02860 -0.02542 D38 2.10655 -0.00013 0.00000 -0.02831 -0.02832 2.07824 D39 -0.00313 0.00045 0.00000 -0.02579 -0.02579 -0.02892 D40 -2.01398 -0.00001 0.00000 -0.02811 -0.02810 -2.04209 D41 -1.13654 0.00090 0.00000 0.01112 0.01116 -1.12538 D42 1.66408 -0.00027 0.00000 0.00520 0.00521 1.66929 Item Value Threshold Converged? Maximum Force 0.002489 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.052223 0.001800 NO RMS Displacement 0.017512 0.001200 NO Predicted change in Energy=-7.244405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089465 -0.573566 0.218086 2 6 0 0.076267 0.347882 1.234543 3 6 0 1.176009 0.299024 2.069223 4 6 0 0.926006 -1.540415 3.107609 5 6 0 -0.252087 -2.041681 2.587781 6 6 0 -0.357543 -2.409325 1.259620 7 1 0 -0.979342 -0.555111 -0.382682 8 1 0 -0.794128 0.882685 1.574327 9 1 0 -1.163246 -1.842874 3.126887 10 1 0 0.488898 -2.850130 0.766816 11 1 0 -1.310246 -2.718098 0.871345 12 1 0 0.784070 -0.943605 -0.286127 13 1 0 1.256805 0.983833 2.892332 14 1 0 2.115805 -0.027065 1.663986 15 1 0 1.858752 -1.914173 2.727759 16 1 0 0.958618 -1.209340 4.128699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381925 0.000000 3 C 2.406147 1.381489 0.000000 4 C 3.211748 2.792149 2.127037 0.000000 5 C 2.792358 2.765697 2.790567 1.381807 0.000000 6 C 2.127598 2.791238 3.215959 2.411963 1.382134 7 H 1.073846 2.131930 3.374452 4.096744 3.400359 8 H 2.111068 1.076594 2.113533 3.343834 3.142103 9 H 3.350414 3.149090 3.343426 2.111119 1.077205 10 H 2.412126 3.258268 3.476429 2.717670 2.125691 11 H 2.552661 3.384459 4.088937 3.374705 2.126827 12 H 1.074348 2.116923 2.691731 3.448735 3.246342 13 H 3.374837 2.132222 1.073778 2.554917 3.394590 14 H 2.693047 2.117716 1.074136 2.406221 3.243299 15 H 3.448367 3.244047 2.407914 1.074243 2.119314 16 H 4.098242 3.402885 2.562004 1.073918 2.129091 6 7 8 9 10 6 C 0.000000 7 H 2.553801 0.000000 8 H 3.335712 2.435457 0.000000 9 H 2.111092 3.742891 3.158379 0.000000 10 H 1.074071 2.957057 4.028913 3.051898 0.000000 11 H 1.074123 2.522022 3.704889 2.423860 1.807008 12 H 2.416806 1.808279 3.047513 4.031053 2.197874 13 H 4.096998 4.253754 2.440019 3.728530 4.450480 14 H 3.457763 3.748015 3.050146 4.023607 3.379561 15 H 2.704177 4.424553 4.023753 3.049075 2.568621 16 H 3.376960 4.953410 3.738115 2.430494 3.770290 11 12 13 14 15 11 H 0.000000 12 H 2.979048 0.000000 13 H 4.937452 3.747146 0.000000 14 H 4.428065 2.533082 1.807935 0.000000 15 H 3.759670 3.343718 2.964433 2.181482 0.000000 16 H 4.246699 4.426260 2.535257 2.968445 1.808221 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 1.063645 -1.202124 0.184290 2 6 0 1.382125 -0.001375 -0.421094 3 6 0 1.064971 1.204004 0.174713 4 6 0 -1.062047 1.205522 0.183491 5 6 0 -1.383562 0.002004 -0.414475 6 6 0 -1.063930 -1.206427 0.175292 7 1 0 1.265552 -2.127772 -0.321234 8 1 0 1.572061 -0.008112 -1.480779 9 1 0 -1.586278 0.005547 -1.472428 10 1 0 -1.100716 -1.295968 1.244991 11 1 0 -1.256225 -2.120190 -0.355556 12 1 0 1.096842 -1.260558 1.256534 13 1 0 1.263394 2.125946 -0.338757 14 1 0 1.095733 1.272503 1.246221 15 1 0 -1.085730 1.272588 1.255377 16 1 0 -1.271839 2.126389 -0.327675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5410121 3.7887998 2.3962298 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 229.2127989498 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) = -231.602619594 A.U. after 12 cycles Convg = 0.2713D-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 -0.000458341 0.000635979 0.000204845 2 6 0.001628700 0.002414998 -0.002691842 3 6 -0.000541122 0.000538262 0.000525459 4 6 -0.001018680 -0.000971955 0.000350603 5 6 0.001167658 -0.004154854 0.001394443 6 6 -0.001926884 0.000668909 0.000079392 7 1 0.000010188 0.000697906 -0.000048082 8 1 0.000199283 -0.001161238 0.000862988 9 1 0.000638010 0.001595585 -0.001201532 10 1 0.000561553 0.000581039 0.000422273 11 1 0.000137422 -0.001056453 0.000461551 12 1 -0.000157780 -0.000508647 0.000017744 13 1 -0.000279389 0.000676229 -0.000438328 14 1 0.000106782 0.000157058 -0.000024305 15 1 0.000031953 0.000057021 -0.000029263 16 1 -0.000099352 -0.000169838 0.000114054 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154854 RMS 0.001064502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002093254 RMS 0.000500348 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 26 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 --- -0.20348 0.00289 0.00938 0.01625 0.01802 Eigenvalues --- 0.02122 0.02680 0.03667 0.03767 0.04367 Eigenvalues --- 0.04533 0.04984 0.05404 0.06042 0.06067 Eigenvalues --- 0.06303 0.06328 0.07011 0.07437 0.07674 Eigenvalues --- 0.07816 0.09081 0.10316 0.11517 0.15123 Eigenvalues --- 0.17448 0.18825 0.28201 0.31800 0.33689 Eigenvalues --- 0.35027 0.35148 0.35229 0.35486 0.35766 Eigenvalues --- 0.35778 0.35936 0.35970 0.40118 0.41452 Eigenvalues --- 0.46137 0.536011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56264 -0.55574 0.23992 -0.23455 -0.23101 R12 D9 D1 A25 D27 1 0.22597 0.11201 0.11178 0.09964 -0.09900 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05260 0.23992 0.00032 -0.20348 2 R2 0.00406 -0.00215 -0.00039 0.00289 3 R3 0.00297 -0.00314 -0.00024 0.00938 4 R4 -0.05330 -0.23455 -0.00002 0.01625 5 R5 -0.00002 0.00426 -0.00008 0.01802 6 R6 0.58172 0.56264 -0.00002 0.02122 7 R7 -0.00412 0.00231 -0.00044 0.02680 8 R8 -0.00303 0.00256 0.00035 0.03667 9 R9 -0.05316 -0.23101 0.00018 0.03767 10 R10 -0.00303 0.00274 -0.00022 0.04367 11 R11 -0.00412 0.00148 0.00013 0.04533 12 R12 0.05361 0.22597 -0.00008 0.04984 13 R13 -0.00002 -0.00256 0.00003 0.05404 14 R14 0.00297 -0.00336 0.00009 0.06042 15 R15 0.00406 -0.00163 -0.00010 0.06067 16 R16 -0.58279 -0.55574 -0.00019 0.06303 17 A1 -0.03672 -0.04245 -0.00010 0.06328 18 A2 -0.00761 -0.03304 0.00000 0.07011 19 A3 -0.02706 0.00459 0.00012 0.07437 20 A4 0.00009 -0.00604 -0.00010 0.07674 21 A5 -0.00729 0.00291 -0.00002 0.07816 22 A6 0.00706 0.00811 0.00014 0.09081 23 A7 -0.10867 -0.09345 0.00018 0.10316 24 A8 0.05136 0.03559 -0.00012 0.11517 25 A9 0.02266 0.02758 -0.00066 0.15123 26 A10 -0.05073 0.00259 0.00015 0.17448 27 A11 -0.01041 -0.02887 -0.00069 0.18825 28 A12 0.01306 -0.00212 0.00013 0.28201 29 A13 -0.11017 -0.07882 0.00183 0.31800 30 A14 0.00886 -0.04108 -0.00006 0.33689 31 A15 -0.03349 -0.01306 0.00002 0.35027 32 A16 0.00683 0.02189 -0.00002 0.35148 33 A17 0.03772 0.04989 0.00002 0.35229 34 A18 0.02693 -0.00435 -0.00005 0.35486 35 A19 -0.00031 0.00153 0.00000 0.35766 36 A20 0.00715 0.00395 0.00002 0.35778 37 A21 -0.00689 -0.00507 0.00003 0.35936 38 A22 -0.02282 -0.02845 0.00005 0.35970 39 A23 -0.05114 -0.03982 0.00119 0.40118 40 A24 -0.01311 0.00233 0.00173 0.41452 41 A25 0.11041 0.09964 0.00037 0.46137 42 A26 0.03303 0.01308 -0.00351 0.53601 43 A27 -0.00881 0.02467 0.000001000.00000 44 A28 0.10976 0.08357 0.000001000.00000 45 A29 0.00827 0.02763 0.000001000.00000 46 A30 0.05170 0.01860 0.000001000.00000 47 D1 0.15677 0.11178 0.000001000.00000 48 D2 0.15584 0.09423 0.000001000.00000 49 D3 0.00253 -0.03211 0.000001000.00000 50 D4 0.00159 -0.04966 0.000001000.00000 51 D5 0.05725 0.04923 0.000001000.00000 52 D6 0.17339 0.09544 0.000001000.00000 53 D7 -0.01191 -0.03120 0.000001000.00000 54 D8 0.05539 0.06580 0.000001000.00000 55 D9 0.17153 0.11201 0.000001000.00000 56 D10 -0.01377 -0.01463 0.000001000.00000 57 D11 0.00071 0.01016 0.000001000.00000 58 D12 -0.00803 0.00792 0.000001000.00000 59 D13 0.01755 -0.00768 0.000001000.00000 60 D14 -0.00703 0.01351 0.000001000.00000 61 D15 -0.01578 0.01127 0.000001000.00000 62 D16 0.00980 -0.00432 0.000001000.00000 63 D17 -0.00190 0.00525 0.000001000.00000 64 D18 -0.01064 0.00302 0.000001000.00000 65 D19 0.01494 -0.01258 0.000001000.00000 66 D20 -0.05587 -0.05025 0.000001000.00000 67 D21 -0.05439 -0.05060 0.000001000.00000 68 D22 -0.00316 0.03817 0.000001000.00000 69 D23 -0.00168 0.03782 0.000001000.00000 70 D24 -0.15727 -0.09828 0.000001000.00000 71 D25 -0.15579 -0.09863 0.000001000.00000 72 D26 0.01355 0.03782 0.000001000.00000 73 D27 -0.17187 -0.09900 0.000001000.00000 74 D28 0.01474 0.03988 0.000001000.00000 75 D29 -0.17068 -0.09693 0.000001000.00000 76 D30 0.05490 0.04510 0.000001000.00000 77 D31 0.05396 0.02755 0.000001000.00000 78 D32 -0.00033 -0.00026 0.000001000.00000 79 D33 0.00166 0.00652 0.000001000.00000 80 D34 0.00699 -0.00421 0.000001000.00000 81 D35 -0.01682 0.00207 0.000001000.00000 82 D36 -0.01483 0.00885 0.000001000.00000 83 D37 -0.00950 -0.00187 0.000001000.00000 84 D38 0.00867 -0.00986 0.000001000.00000 85 D39 0.01065 -0.00308 0.000001000.00000 86 D40 0.01598 -0.01381 0.000001000.00000 87 D41 -0.05571 -0.03668 0.000001000.00000 88 D42 -0.05452 -0.03462 0.000001000.00000 RFO step: Lambda0=5.187925283D-07 Lambda=-1.22817313D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01633034 RMS(Int)= 0.00011897 Iteration 2 RMS(Cart)= 0.00015016 RMS(Int)= 0.00003471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61146 -0.00017 0.00000 0.00096 0.00096 2.61242 R2 2.02927 0.00003 0.00000 0.00017 0.00017 2.02945 R3 2.03022 0.00004 0.00000 -0.00005 -0.00005 2.03017 R4 2.61064 -0.00023 0.00000 0.00359 0.00358 2.61422 R5 2.03447 -0.00047 0.00000 0.00098 0.00098 2.03545 R6 4.01952 0.00209 0.00000 0.00735 0.00734 4.02686 R7 2.02915 0.00007 0.00000 0.00073 0.00073 2.02988 R8 2.02982 0.00005 0.00000 -0.00004 -0.00004 2.02979 R9 2.61124 -0.00054 0.00000 -0.00091 -0.00090 2.61034 R10 2.03002 0.00002 0.00000 0.00043 0.00043 2.03046 R11 2.02941 0.00005 0.00000 -0.00019 -0.00019 2.02922 R12 2.61185 -0.00052 0.00000 -0.00221 -0.00221 2.60964 R13 2.03562 -0.00085 0.00000 -0.00214 -0.00214 2.03348 R14 2.02970 0.00001 0.00000 0.00000 0.00000 2.02970 R15 2.02980 0.00001 0.00000 -0.00029 -0.00029 2.02951 R16 4.02058 0.00173 0.00000 0.00693 0.00694 4.02752 A1 2.09373 -0.00033 0.00000 -0.00401 -0.00401 2.08972 A2 2.06844 0.00019 0.00000 0.00022 0.00023 2.06867 A3 2.00110 0.00006 0.00000 0.00236 0.00236 2.00346 A4 2.11331 0.00074 0.00000 0.00037 0.00030 2.11361 A5 2.05603 -0.00020 0.00000 0.00233 0.00235 2.05838 A6 2.06062 -0.00076 0.00000 -0.00486 -0.00484 2.05578 A7 1.80490 0.00004 0.00000 0.00189 0.00176 1.80667 A8 2.09496 -0.00047 0.00000 -0.01270 -0.01271 2.08224 A9 2.07064 0.00008 0.00000 0.00312 0.00310 2.07374 A10 1.75804 0.00076 0.00000 0.01425 0.01435 1.77239 A11 1.59528 -0.00021 0.00000 -0.00120 -0.00116 1.59412 A12 2.00091 0.00010 0.00000 0.00256 0.00251 2.00342 A13 1.80315 0.00020 0.00000 -0.00044 -0.00054 1.80261 A14 1.59701 -0.00024 0.00000 0.00574 0.00576 1.60277 A15 1.76603 0.00019 0.00000 -0.00847 -0.00840 1.75764 A16 2.07264 0.00011 0.00000 -0.00394 -0.00393 2.06870 A17 2.08911 -0.00023 0.00000 0.00627 0.00628 2.09538 A18 2.00105 0.00004 0.00000 -0.00090 -0.00090 2.00015 A19 2.12122 0.00083 0.00000 -0.00013 -0.00020 2.12102 A20 2.05548 -0.00047 0.00000 -0.00029 -0.00028 2.05520 A21 2.05497 -0.00062 0.00000 -0.00267 -0.00266 2.05231 A22 2.08282 -0.00030 0.00000 -0.00010 -0.00011 2.08271 A23 2.08461 -0.00022 0.00000 0.00365 0.00366 2.08828 A24 1.99891 0.00024 0.00000 -0.00098 -0.00099 1.99792 A25 1.80325 0.00020 0.00000 0.00144 0.00135 1.80460 A26 1.75614 0.00048 0.00000 0.00508 0.00514 1.76128 A27 1.60581 -0.00052 0.00000 -0.00353 -0.00352 1.60229 A28 1.80420 0.00018 0.00000 0.00042 0.00032 1.80452 A29 1.60101 -0.00038 0.00000 -0.00803 -0.00800 1.59301 A30 1.75466 0.00077 0.00000 0.00187 0.00191 1.75657 D1 3.07786 -0.00013 0.00000 0.01193 0.01188 3.08974 D2 0.28762 0.00076 0.00000 0.01975 0.01974 0.30737 D3 -0.59708 -0.00028 0.00000 0.00974 0.00972 -0.58736 D4 2.89587 0.00061 0.00000 0.01756 0.01759 2.91346 D5 -1.13532 0.00085 0.00000 0.01836 0.01836 -1.11696 D6 -3.07322 0.00010 0.00000 0.00527 0.00533 -3.06789 D7 0.59505 0.00066 0.00000 0.01908 0.01906 0.61412 D8 1.65402 0.00007 0.00000 0.01192 0.01191 1.66592 D9 -0.28388 -0.00069 0.00000 -0.00117 -0.00113 -0.28501 D10 -2.89879 -0.00013 0.00000 0.01264 0.01261 -2.88618 D11 -0.00366 -0.00004 0.00000 -0.02715 -0.02717 -0.03083 D12 2.09154 0.00004 0.00000 -0.02967 -0.02968 2.06186 D13 -2.17580 0.00006 0.00000 -0.03031 -0.03034 -2.20613 D14 2.17225 -0.00022 0.00000 -0.03440 -0.03439 2.13786 D15 -2.01573 -0.00013 0.00000 -0.03691 -0.03691 -2.05264 D16 0.00012 -0.00012 0.00000 -0.03756 -0.03756 -0.03745 D17 -2.09658 -0.00007 0.00000 -0.03036 -0.03035 -2.12693 D18 -0.00138 0.00001 0.00000 -0.03288 -0.03287 -0.03425 D19 2.01447 0.00002 0.00000 -0.03353 -0.03353 1.98095 D20 1.13441 -0.00069 0.00000 0.01427 0.01422 1.14863 D21 -1.66016 0.00030 0.00000 0.02484 0.02482 -1.63534 D22 -0.59764 -0.00056 0.00000 0.00901 0.00901 -0.58864 D23 2.89097 0.00043 0.00000 0.01958 0.01961 2.91058 D24 3.07825 -0.00042 0.00000 0.00640 0.00635 3.08459 D25 0.28368 0.00057 0.00000 0.01697 0.01695 0.30063 D26 0.61546 0.00030 0.00000 0.00087 0.00087 0.61633 D27 -3.05371 -0.00022 0.00000 0.00595 0.00597 -3.04774 D28 -2.87305 -0.00066 0.00000 -0.00924 -0.00926 -2.88232 D29 -0.25905 -0.00118 0.00000 -0.00416 -0.00416 -0.26321 D30 1.14409 -0.00071 0.00000 0.00647 0.00642 1.15051 D31 -1.64615 0.00018 0.00000 0.01430 0.01428 -1.63187 D32 -0.01517 -0.00009 0.00000 -0.02304 -0.02305 -0.03821 D33 -2.12232 0.00030 0.00000 -0.02065 -0.02065 -2.14297 D34 2.14770 0.00005 0.00000 -0.01811 -0.01811 2.12959 D35 -2.18828 -0.00001 0.00000 -0.02131 -0.02132 -2.20960 D36 1.98775 0.00038 0.00000 -0.01892 -0.01892 1.96883 D37 -0.02542 0.00013 0.00000 -0.01638 -0.01638 -0.04180 D38 2.07824 -0.00002 0.00000 -0.02359 -0.02360 2.05464 D39 -0.02892 0.00038 0.00000 -0.02120 -0.02120 -0.05012 D40 -2.04209 0.00013 0.00000 -0.01866 -0.01866 -2.06075 D41 -1.12538 0.00075 0.00000 0.01025 0.01027 -1.11511 D42 1.66929 -0.00021 0.00000 0.00013 0.00014 1.66943 Item Value Threshold Converged? Maximum Force 0.002093 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.056756 0.001800 NO RMS Displacement 0.016322 0.001200 NO Predicted change in Energy=-6.259072D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079729 -0.578390 0.217126 2 6 0 0.075654 0.348783 1.230697 3 6 0 1.168933 0.305607 2.077235 4 6 0 0.933979 -1.549085 3.099846 5 6 0 -0.250874 -2.044218 2.590886 6 6 0 -0.369649 -2.411498 1.264968 7 1 0 -0.960465 -0.553684 -0.396906 8 1 0 -0.798733 0.880629 1.566489 9 1 0 -1.156312 -1.831981 3.132241 10 1 0 0.469993 -2.857612 0.765359 11 1 0 -1.326661 -2.710698 0.880233 12 1 0 0.799204 -0.957074 -0.270973 13 1 0 1.226771 0.997363 2.896966 14 1 0 2.118254 -0.004073 1.681487 15 1 0 1.859396 -1.924406 2.703329 16 1 0 0.985413 -1.221624 4.121220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382433 0.000000 3 C 2.408446 1.383384 0.000000 4 C 3.206232 2.798633 2.130920 0.000000 5 C 2.795116 2.771857 2.793094 1.381331 0.000000 6 C 2.131269 2.796180 3.226402 2.410390 1.380963 7 H 1.073937 2.130042 3.375513 4.099636 3.413519 8 H 2.113406 1.077111 2.112634 3.355143 3.147105 9 H 3.350883 3.144733 3.330029 2.109597 1.076071 10 H 2.407822 3.263896 3.495067 2.716129 2.124572 11 H 2.557594 3.383747 4.093764 3.374392 2.127873 12 H 1.074321 2.117499 2.691680 3.425063 3.236476 13 H 3.372163 2.126542 1.074166 2.571242 3.395341 14 H 2.702835 2.121305 1.074117 2.408591 3.256066 15 H 3.428289 3.243111 2.416959 1.074471 2.116657 16 H 4.097587 3.413058 2.558122 1.073816 2.132367 6 7 8 9 10 6 C 0.000000 7 H 2.561710 0.000000 8 H 3.333636 2.436869 0.000000 9 H 2.107460 3.758627 3.152411 0.000000 10 H 1.074070 2.950450 4.028141 3.049413 0.000000 11 H 1.073971 2.533357 3.694224 2.423366 1.806307 12 H 2.416750 1.809701 3.050709 4.021364 2.189614 13 H 4.102720 4.247275 2.426204 3.706701 4.469598 14 H 3.486953 3.755036 3.050366 4.021034 3.420342 15 H 2.697180 4.409302 4.028185 3.047458 2.560672 16 H 3.377894 4.964478 3.758895 2.436720 3.768809 11 12 13 14 15 11 H 0.000000 12 H 2.986599 0.000000 13 H 4.933250 3.746796 0.000000 14 H 4.453680 2.541692 1.809698 0.000000 15 H 3.754050 3.302455 2.995738 2.190627 0.000000 16 H 4.250532 4.404090 2.545772 2.952635 1.807806 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 1.033252 -1.224114 0.196606 2 6 0 1.386122 -0.037284 -0.418241 3 6 0 1.095252 1.183316 0.164237 4 6 0 -1.035035 1.225806 0.194089 5 6 0 -1.384739 0.036997 -0.416252 6 6 0 -1.097355 -1.183568 0.162272 7 1 0 1.226835 -2.157912 -0.297243 8 1 0 1.576321 -0.055211 -1.478275 9 1 0 -1.574189 0.054224 -1.475374 10 1 0 -1.140316 -1.282432 1.230919 11 1 0 -1.304328 -2.088994 -0.376968 12 1 0 1.048919 -1.270393 1.269815 13 1 0 1.320953 2.087703 -0.369595 14 1 0 1.137021 1.269520 1.234074 15 1 0 -1.053344 1.276506 1.267207 16 1 0 -1.222861 2.160075 -0.300827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5411367 3.7768213 2.3915485 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 229.0816675350 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) = -231.602662667 A.U. after 12 cycles Convg = 0.5018D-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 -0.000865811 0.002485070 0.000616938 2 6 0.002360379 0.000195332 -0.001859535 3 6 -0.001740029 0.000957816 -0.000143349 4 6 0.000150342 0.000052785 0.000159037 5 6 0.000504041 -0.002795859 0.001172243 6 6 -0.001050971 0.000384520 -0.001176696 7 1 -0.000021914 -0.000132841 -0.000023821 8 1 0.000349099 -0.001198960 0.000049024 9 1 0.000017633 0.001194582 -0.000292955 10 1 0.000484010 0.000287865 0.000541774 11 1 -0.000050521 -0.000926392 0.000689510 12 1 -0.000223202 -0.000176968 -0.000156563 13 1 0.000528987 -0.000185795 0.000077833 14 1 -0.000013964 -0.000043243 0.000095422 15 1 0.000138396 0.000246977 0.000087474 16 1 -0.000566477 -0.000344889 0.000163667 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795859 RMS 0.000895635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001492481 RMS 0.000422076 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 25 26 29 30 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 --- -0.20319 0.00174 0.00949 0.01595 0.01795 Eigenvalues --- 0.02131 0.02706 0.03696 0.04010 0.04362 Eigenvalues --- 0.04569 0.04985 0.05402 0.06040 0.06061 Eigenvalues --- 0.06323 0.06341 0.07007 0.07436 0.07682 Eigenvalues --- 0.07817 0.09117 0.10352 0.11483 0.15137 Eigenvalues --- 0.17435 0.18790 0.28194 0.31705 0.33703 Eigenvalues --- 0.35027 0.35148 0.35229 0.35487 0.35766 Eigenvalues --- 0.35778 0.35936 0.35970 0.40129 0.41388 Eigenvalues --- 0.46147 0.533771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56140 -0.55691 0.24022 -0.23453 -0.23085 R12 D9 D1 D25 D27 1 0.22598 0.11022 0.10944 -0.10220 -0.10071 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05275 0.24022 -0.00038 -0.20319 2 R2 0.00406 -0.00216 -0.00024 0.00174 3 R3 0.00298 -0.00314 -0.00003 0.00949 4 R4 -0.05355 -0.23453 -0.00012 0.01595 5 R5 -0.00002 0.00416 0.00000 0.01795 6 R6 0.58189 0.56140 -0.00006 0.02131 7 R7 -0.00412 0.00229 0.00014 0.02706 8 R8 -0.00303 0.00261 0.00025 0.03696 9 R9 -0.05286 -0.23085 -0.00099 0.04010 10 R10 -0.00303 0.00271 0.00004 0.04362 11 R11 -0.00412 0.00149 -0.00041 0.04569 12 R12 0.05345 0.22598 0.00019 0.04985 13 R13 -0.00002 -0.00217 -0.00001 0.05402 14 R14 0.00297 -0.00334 -0.00013 0.06040 15 R15 0.00406 -0.00160 -0.00001 0.06061 16 R16 -0.58283 -0.55691 0.00007 0.06323 17 A1 -0.03782 -0.04314 0.00052 0.06341 18 A2 -0.00698 -0.03238 -0.00019 0.07007 19 A3 -0.02710 0.00406 0.00011 0.07436 20 A4 0.00163 -0.00466 0.00020 0.07682 21 A5 -0.00783 0.00237 -0.00007 0.07817 22 A6 0.00609 0.00706 -0.00004 0.09117 23 A7 -0.10882 -0.09355 -0.00047 0.10352 24 A8 0.05253 0.03687 0.00008 0.11483 25 A9 0.02348 0.02766 0.00053 0.15137 26 A10 -0.05173 0.00041 -0.00016 0.17435 27 A11 -0.01027 -0.02667 0.00022 0.18790 28 A12 0.01388 -0.00172 0.00013 0.28194 29 A13 -0.11008 -0.07822 0.00126 0.31705 30 A14 0.00877 -0.04127 0.00057 0.33703 31 A15 -0.03323 -0.01297 -0.00001 0.35027 32 A16 0.00679 0.02172 0.00001 0.35148 33 A17 0.03735 0.04975 -0.00003 0.35229 34 A18 0.02693 -0.00470 0.00007 0.35487 35 A19 -0.00176 -0.00065 -0.00004 0.35766 36 A20 0.00786 0.00565 -0.00002 0.35778 37 A21 -0.00615 -0.00389 -0.00003 0.35936 38 A22 -0.02266 -0.02905 -0.00003 0.35970 39 A23 -0.05058 -0.03954 -0.00036 0.40129 40 A24 -0.01272 0.00277 0.00162 0.41388 41 A25 0.11084 0.10046 0.00082 0.46147 42 A26 0.03347 0.01243 -0.00280 0.53377 43 A27 -0.00920 0.02495 0.000001000.00000 44 A28 0.10926 0.08274 0.000001000.00000 45 A29 0.00873 0.02961 0.000001000.00000 46 A30 0.05122 0.01866 0.000001000.00000 47 D1 0.15634 0.10944 0.000001000.00000 48 D2 0.15549 0.09305 0.000001000.00000 49 D3 0.00226 -0.03448 0.000001000.00000 50 D4 0.00142 -0.05087 0.000001000.00000 51 D5 0.05740 0.04758 0.000001000.00000 52 D6 0.17262 0.09478 0.000001000.00000 53 D7 -0.01188 -0.03070 0.000001000.00000 54 D8 0.05548 0.06303 0.000001000.00000 55 D9 0.17070 0.11022 0.000001000.00000 56 D10 -0.01380 -0.01526 0.000001000.00000 57 D11 0.00192 0.01349 0.000001000.00000 58 D12 -0.00746 0.01062 0.000001000.00000 59 D13 0.01796 -0.00510 0.000001000.00000 60 D14 -0.00687 0.01606 0.000001000.00000 61 D15 -0.01624 0.01319 0.000001000.00000 62 D16 0.00917 -0.00252 0.000001000.00000 63 D17 -0.00146 0.00800 0.000001000.00000 64 D18 -0.01083 0.00513 0.000001000.00000 65 D19 0.01458 -0.01058 0.000001000.00000 66 D20 -0.05549 -0.05129 0.000001000.00000 67 D21 -0.05413 -0.05406 0.000001000.00000 68 D22 -0.00309 0.03667 0.000001000.00000 69 D23 -0.00173 0.03389 0.000001000.00000 70 D24 -0.15743 -0.09942 0.000001000.00000 71 D25 -0.15607 -0.10220 0.000001000.00000 72 D26 0.01324 0.03770 0.000001000.00000 73 D27 -0.17230 -0.10071 0.000001000.00000 74 D28 0.01462 0.04234 0.000001000.00000 75 D29 -0.17091 -0.09607 0.000001000.00000 76 D30 0.05457 0.04374 0.000001000.00000 77 D31 0.05373 0.02734 0.000001000.00000 78 D32 -0.00146 0.00205 0.000001000.00000 79 D33 0.00141 0.00994 0.000001000.00000 80 D34 0.00674 -0.00147 0.000001000.00000 81 D35 -0.01786 0.00448 0.000001000.00000 82 D36 -0.01499 0.01237 0.000001000.00000 83 D37 -0.00966 0.00097 0.000001000.00000 84 D38 0.00779 -0.00699 0.000001000.00000 85 D39 0.01066 0.00090 0.000001000.00000 86 D40 0.01599 -0.01050 0.000001000.00000 87 D41 -0.05607 -0.03829 0.000001000.00000 88 D42 -0.05469 -0.03365 0.000001000.00000 RFO step: Lambda0=7.105846804D-07 Lambda=-1.02637862D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01720519 RMS(Int)= 0.00014510 Iteration 2 RMS(Cart)= 0.00017598 RMS(Int)= 0.00005141 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61242 -0.00125 0.00000 -0.00530 -0.00529 2.60713 R2 2.02945 0.00003 0.00000 -0.00053 -0.00053 2.02891 R3 2.03017 -0.00005 0.00000 0.00010 0.00010 2.03027 R4 2.61422 -0.00062 0.00000 -0.00513 -0.00512 2.60909 R5 2.03545 -0.00086 0.00000 -0.00241 -0.00241 2.03304 R6 4.02686 0.00085 0.00000 0.00840 0.00840 4.03526 R7 2.02988 -0.00003 0.00000 -0.00078 -0.00078 2.02910 R8 2.02979 -0.00004 0.00000 -0.00022 -0.00022 2.02957 R9 2.61034 -0.00005 0.00000 0.00067 0.00067 2.61100 R10 2.03046 0.00000 0.00000 -0.00018 -0.00018 2.03027 R11 2.02922 0.00002 0.00000 0.00012 0.00012 2.02933 R12 2.60964 0.00035 0.00000 0.00534 0.00533 2.61497 R13 2.03348 0.00007 0.00000 0.00201 0.00201 2.03549 R14 2.02970 0.00001 0.00000 -0.00010 -0.00010 2.02959 R15 2.02951 0.00006 0.00000 0.00038 0.00038 2.02989 R16 4.02752 0.00149 0.00000 0.00972 0.00972 4.03723 A1 2.08972 0.00025 0.00000 0.01139 0.01130 2.10103 A2 2.06867 -0.00003 0.00000 -0.00002 -0.00004 2.06863 A3 2.00346 -0.00012 0.00000 -0.00295 -0.00299 2.00047 A4 2.11361 0.00130 0.00000 0.00989 0.00981 2.12342 A5 2.05838 -0.00090 0.00000 -0.00945 -0.00942 2.04896 A6 2.05578 -0.00053 0.00000 -0.00027 -0.00023 2.05555 A7 1.80667 0.00011 0.00000 -0.00034 -0.00045 1.80622 A8 2.08224 0.00032 0.00000 0.01006 0.01003 2.09228 A9 2.07374 -0.00009 0.00000 0.00573 0.00569 2.07943 A10 1.77239 -0.00017 0.00000 -0.01345 -0.01337 1.75902 A11 1.59412 -0.00010 0.00000 -0.00677 -0.00674 1.58738 A12 2.00342 -0.00018 0.00000 -0.00572 -0.00587 1.99755 A13 1.80261 -0.00002 0.00000 -0.00312 -0.00326 1.79934 A14 1.60277 -0.00032 0.00000 -0.00194 -0.00191 1.60086 A15 1.75764 0.00052 0.00000 0.00587 0.00594 1.76357 A16 2.06870 0.00034 0.00000 0.00193 0.00194 2.07064 A17 2.09538 -0.00052 0.00000 -0.00558 -0.00556 2.08983 A18 2.00015 0.00011 0.00000 0.00361 0.00360 2.00375 A19 2.12102 0.00057 0.00000 0.00190 0.00182 2.12284 A20 2.05520 -0.00052 0.00000 -0.00699 -0.00698 2.04823 A21 2.05231 -0.00022 0.00000 0.00135 0.00134 2.05365 A22 2.08271 -0.00020 0.00000 -0.00435 -0.00438 2.07833 A23 2.08828 -0.00044 0.00000 -0.00996 -0.01006 2.07822 A24 1.99792 0.00029 0.00000 0.00463 0.00455 2.00247 A25 1.80460 -0.00015 0.00000 -0.00839 -0.00848 1.79612 A26 1.76128 0.00009 0.00000 -0.01336 -0.01324 1.74804 A27 1.60229 -0.00015 0.00000 0.00499 0.00503 1.60732 A28 1.80452 0.00001 0.00000 0.00395 0.00383 1.80835 A29 1.59301 -0.00012 0.00000 -0.00249 -0.00244 1.59056 A30 1.75657 0.00084 0.00000 0.01855 0.01867 1.77524 D1 3.08974 -0.00037 0.00000 -0.00185 -0.00194 3.08780 D2 0.30737 0.00014 0.00000 -0.00219 -0.00224 0.30512 D3 -0.58736 -0.00021 0.00000 0.01433 0.01433 -0.57303 D4 2.91346 0.00030 0.00000 0.01398 0.01402 2.92748 D5 -1.11696 0.00031 0.00000 0.00739 0.00741 -1.10955 D6 -3.06789 0.00029 0.00000 0.01951 0.01957 -3.04832 D7 0.61412 0.00023 0.00000 0.00104 0.00101 0.61513 D8 1.66592 -0.00027 0.00000 0.00591 0.00591 1.67184 D9 -0.28501 -0.00029 0.00000 0.01803 0.01807 -0.26694 D10 -2.88618 -0.00036 0.00000 -0.00044 -0.00049 -2.88667 D11 -0.03083 -0.00032 0.00000 -0.02812 -0.02814 -0.05897 D12 2.06186 -0.00007 0.00000 -0.02721 -0.02723 2.03463 D13 -2.20613 0.00004 0.00000 -0.02321 -0.02321 -2.22935 D14 2.13786 0.00000 0.00000 -0.02290 -0.02293 2.11493 D15 -2.05264 0.00026 0.00000 -0.02200 -0.02202 -2.07466 D16 -0.03745 0.00036 0.00000 -0.01799 -0.01801 -0.05545 D17 -2.12693 -0.00022 0.00000 -0.03206 -0.03204 -2.15897 D18 -0.03425 0.00003 0.00000 -0.03116 -0.03113 -0.06538 D19 1.98095 0.00014 0.00000 -0.02715 -0.02712 1.95383 D20 1.14863 -0.00061 0.00000 0.00766 0.00762 1.15625 D21 -1.63534 0.00000 0.00000 0.01926 0.01923 -1.61611 D22 -0.58864 -0.00033 0.00000 0.01116 0.01117 -0.57746 D23 2.91058 0.00028 0.00000 0.02276 0.02278 2.93336 D24 3.08459 -0.00022 0.00000 0.01013 0.01009 3.09469 D25 0.30063 0.00040 0.00000 0.02173 0.02170 0.32233 D26 0.61633 0.00035 0.00000 0.01348 0.01347 0.62981 D27 -3.04774 -0.00030 0.00000 -0.00564 -0.00554 -3.05328 D28 -2.88232 -0.00032 0.00000 0.00027 0.00020 -2.88211 D29 -0.26321 -0.00097 0.00000 -0.01886 -0.01881 -0.28201 D30 1.15051 -0.00049 0.00000 0.01528 0.01527 1.16577 D31 -1.63187 0.00002 0.00000 0.01494 0.01496 -1.61691 D32 -0.03821 0.00025 0.00000 -0.02471 -0.02470 -0.06291 D33 -2.14297 0.00049 0.00000 -0.02012 -0.02006 -2.16303 D34 2.12959 0.00011 0.00000 -0.02641 -0.02635 2.10324 D35 -2.20960 0.00000 0.00000 -0.02831 -0.02838 -2.23798 D36 1.96883 0.00024 0.00000 -0.02372 -0.02374 1.94509 D37 -0.04180 -0.00013 0.00000 -0.03001 -0.03003 -0.07183 D38 2.05464 0.00015 0.00000 -0.02473 -0.02476 2.02988 D39 -0.05012 0.00039 0.00000 -0.02013 -0.02012 -0.07024 D40 -2.06075 0.00002 0.00000 -0.02643 -0.02641 -2.08716 D41 -1.11511 0.00054 0.00000 0.01549 0.01553 -1.09958 D42 1.66943 -0.00013 0.00000 0.00228 0.00226 1.67169 Item Value Threshold Converged? Maximum Force 0.001492 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.044647 0.001800 NO RMS Displacement 0.017213 0.001200 NO Predicted change in Energy=-5.232629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067735 -0.576214 0.208883 2 6 0 0.078005 0.345262 1.225262 3 6 0 1.160794 0.314840 2.081358 4 6 0 0.943476 -1.553013 3.093133 5 6 0 -0.248018 -2.042815 2.593649 6 6 0 -0.383324 -2.406150 1.265290 7 1 0 -0.942215 -0.563924 -0.413908 8 1 0 -0.805101 0.865521 1.552187 9 1 0 -1.145754 -1.816595 3.144202 10 1 0 0.447526 -2.864603 0.762283 11 1 0 -1.349037 -2.704248 0.901450 12 1 0 0.816015 -0.958118 -0.267992 13 1 0 1.203145 0.990891 2.914490 14 1 0 2.120140 0.017515 1.700924 15 1 0 1.864763 -1.920681 2.680423 16 1 0 1.002493 -1.239630 4.118569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379632 0.000000 3 C 2.410274 1.380673 0.000000 4 C 3.208673 2.800256 2.135367 0.000000 5 C 2.805446 2.771585 2.793874 1.381683 0.000000 6 C 2.136412 2.790107 3.233273 2.414384 1.383783 7 H 1.073655 2.134092 3.379531 4.102861 3.422634 8 H 2.103990 1.075837 2.109032 3.358772 3.139014 9 H 3.364041 3.139036 3.315542 2.106410 1.077133 10 H 2.410077 3.264067 3.515333 2.720128 2.124386 11 H 2.578742 3.382428 4.099553 3.374083 2.124447 12 H 1.074372 2.115010 2.694204 3.415744 3.240018 13 H 3.375095 2.129851 1.073754 2.563355 3.378193 14 H 2.713945 2.122260 1.074000 2.406106 3.263448 15 H 3.413305 3.231794 2.419092 1.074373 2.118086 16 H 4.107451 3.426045 2.567424 1.073877 2.129381 6 7 8 9 10 6 C 0.000000 7 H 2.554577 0.000000 8 H 3.311199 2.434675 0.000000 9 H 2.111678 3.777666 3.137564 0.000000 10 H 1.074014 2.933928 4.013334 3.051295 0.000000 11 H 1.074172 2.544928 3.669139 2.420577 1.809066 12 H 2.426142 1.807777 3.044130 4.028472 2.198166 13 H 4.095928 4.254204 2.429947 3.667707 4.479709 14 H 3.511590 3.766777 3.049307 4.014110 3.461978 15 H 2.700402 4.392585 4.020449 3.047808 2.564919 16 H 3.379712 4.978134 3.779600 2.428424 3.770037 11 12 13 14 15 11 H 0.000000 12 H 3.017286 0.000000 13 H 4.921384 3.751893 0.000000 14 H 4.481333 2.555236 1.805847 0.000000 15 H 3.755960 3.274072 2.994959 2.186605 0.000000 16 H 4.245546 4.399538 2.542693 2.945260 1.809863 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 1.049127 -1.214634 0.206412 2 6 0 1.383437 -0.030030 -0.416754 3 6 0 1.089356 1.194619 0.148939 4 6 0 -1.045087 1.216384 0.207871 5 6 0 -1.387487 0.030377 -0.412771 6 6 0 -1.086494 -1.196975 0.151026 7 1 0 1.243201 -2.154751 -0.274474 8 1 0 1.564238 -0.062149 -1.476803 9 1 0 -1.570871 0.061913 -1.473709 10 1 0 -1.136321 -1.307513 1.218174 11 1 0 -1.297664 -2.092152 -0.403871 12 1 0 1.060231 -1.250436 1.280130 13 1 0 1.284446 2.097442 -0.398600 14 1 0 1.137753 1.302828 1.216378 15 1 0 -1.047359 1.255079 1.281545 16 1 0 -1.254773 2.151284 -0.277109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348925 3.7731106 2.3874337 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 229.0003077672 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) = -231.602609090 A.U. after 12 cycles Convg = 0.3808D-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 0.000154997 -0.001671375 -0.000296727 2 6 -0.000189858 0.002917809 -0.001366663 3 6 0.000963804 -0.000740731 0.001339203 4 6 -0.001361776 -0.001265071 -0.000202699 5 6 0.000904493 -0.001039200 -0.000325937 6 6 -0.000421381 0.000149685 0.001998253 7 1 -0.000201233 0.001092687 0.000295903 8 1 -0.000257757 -0.000279243 0.000902808 9 1 0.000324114 -0.000005822 -0.000712409 10 1 0.000213019 0.000226436 0.000076459 11 1 0.000290045 -0.000181417 -0.000593536 12 1 -0.000085966 -0.000376821 -0.000209146 13 1 -0.000318816 0.000973458 -0.000624374 14 1 -0.000135968 -0.000141264 -0.000544376 15 1 0.000102851 -0.000072643 0.000377827 16 1 0.000019430 0.000413513 -0.000114586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917809 RMS 0.000817304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001237128 RMS 0.000401348 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 32 33 34 35 36 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 0 Eigenvalues --- -0.20298 -0.00048 0.00931 0.01618 0.01795 Eigenvalues --- 0.02132 0.02764 0.03723 0.04324 0.04389 Eigenvalues --- 0.04760 0.05005 0.05401 0.06041 0.06063 Eigenvalues --- 0.06325 0.06438 0.07037 0.07447 0.07707 Eigenvalues --- 0.07819 0.09149 0.10429 0.11466 0.15198 Eigenvalues --- 0.17433 0.18847 0.28200 0.31605 0.33714 Eigenvalues --- 0.35028 0.35149 0.35229 0.35488 0.35767 Eigenvalues --- 0.35778 0.35936 0.35971 0.40200 0.41365 Eigenvalues --- 0.46168 0.532081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56339 -0.55458 0.23966 -0.23458 -0.23108 R12 D9 D1 D25 D27 1 0.22634 0.11154 0.11046 -0.10099 -0.10018 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05228 0.23966 0.00033 -0.20298 2 R2 0.00409 -0.00220 0.00013 -0.00048 3 R3 0.00300 -0.00313 0.00012 0.00931 4 R4 -0.05356 -0.23458 0.00018 0.01618 5 R5 0.00000 0.00381 -0.00005 0.01795 6 R6 0.58244 0.56339 -0.00001 0.02132 7 R7 -0.00410 0.00227 -0.00034 0.02764 8 R8 -0.00301 0.00263 -0.00015 0.03723 9 R9 -0.05277 -0.23108 0.00083 0.04324 10 R10 -0.00301 0.00269 -0.00061 0.04389 11 R11 -0.00410 0.00149 -0.00130 0.04760 12 R12 0.05399 0.22634 -0.00060 0.05005 13 R13 0.00000 -0.00197 -0.00001 0.05401 14 R14 0.00300 -0.00332 0.00012 0.06041 15 R15 0.00409 -0.00156 0.00006 0.06063 16 R16 -0.58252 -0.55458 -0.00003 0.06325 17 A1 -0.03631 -0.04111 -0.00096 0.06438 18 A2 -0.00630 -0.03164 0.00054 0.07037 19 A3 -0.02663 0.00469 -0.00029 0.07447 20 A4 0.00292 -0.00296 -0.00059 0.07707 21 A5 -0.00850 0.00153 -0.00003 0.07819 22 A6 0.00554 0.00609 0.00021 0.09149 23 A7 -0.10886 -0.09342 0.00080 0.10429 24 A8 0.05037 0.03569 -0.00005 0.11466 25 A9 0.02293 0.02708 0.00109 0.15198 26 A10 -0.05070 0.00044 0.00030 0.17433 27 A11 -0.00956 -0.02569 -0.00116 0.18847 28 A12 0.01255 -0.00275 0.00000 0.28200 29 A13 -0.11062 -0.07887 0.00086 0.31605 30 A14 0.00963 -0.04081 -0.00034 0.33714 31 A15 -0.03410 -0.01369 0.00003 0.35028 32 A16 0.00603 0.02131 -0.00009 0.35149 33 A17 0.03819 0.05034 0.00004 0.35229 34 A18 0.02692 -0.00441 -0.00012 0.35488 35 A19 -0.00298 -0.00143 0.00008 0.35767 36 A20 0.00820 0.00595 0.00004 0.35778 37 A21 -0.00520 -0.00355 0.00002 0.35936 38 A22 -0.02363 -0.03047 0.00018 0.35971 39 A23 -0.05262 -0.04176 0.00179 0.40200 40 A24 -0.01378 0.00226 -0.00036 0.41365 41 A25 0.11009 0.09988 -0.00043 0.46168 42 A26 0.03330 0.01092 -0.00116 0.53208 43 A27 -0.00924 0.02462 0.000001000.00000 44 A28 0.10958 0.08305 0.000001000.00000 45 A29 0.00928 0.03054 0.000001000.00000 46 A30 0.05197 0.02065 0.000001000.00000 47 D1 0.15717 0.11046 0.000001000.00000 48 D2 0.15629 0.09460 0.000001000.00000 49 D3 0.00235 -0.03285 0.000001000.00000 50 D4 0.00147 -0.04872 0.000001000.00000 51 D5 0.05689 0.04799 0.000001000.00000 52 D6 0.17319 0.09652 0.000001000.00000 53 D7 -0.01241 -0.02989 0.000001000.00000 54 D8 0.05502 0.06301 0.000001000.00000 55 D9 0.17132 0.11154 0.000001000.00000 56 D10 -0.01429 -0.01487 0.000001000.00000 57 D11 0.00273 0.01169 0.000001000.00000 58 D12 -0.00691 0.00889 0.000001000.00000 59 D13 0.01862 -0.00682 0.000001000.00000 60 D14 -0.00633 0.01417 0.000001000.00000 61 D15 -0.01597 0.01136 0.000001000.00000 62 D16 0.00956 -0.00434 0.000001000.00000 63 D17 -0.00102 0.00580 0.000001000.00000 64 D18 -0.01066 0.00299 0.000001000.00000 65 D19 0.01486 -0.01272 0.000001000.00000 66 D20 -0.05431 -0.04998 0.000001000.00000 67 D21 -0.05336 -0.05224 0.000001000.00000 68 D22 -0.00223 0.03811 0.000001000.00000 69 D23 -0.00129 0.03585 0.000001000.00000 70 D24 -0.15642 -0.09873 0.000001000.00000 71 D25 -0.15548 -0.10099 0.000001000.00000 72 D26 0.01259 0.03932 0.000001000.00000 73 D27 -0.17196 -0.10018 0.000001000.00000 74 D28 0.01435 0.04350 0.000001000.00000 75 D29 -0.17021 -0.09599 0.000001000.00000 76 D30 0.05433 0.04496 0.000001000.00000 77 D31 0.05345 0.02909 0.000001000.00000 78 D32 -0.00303 -0.00178 0.000001000.00000 79 D33 0.00085 0.00738 0.000001000.00000 80 D34 0.00651 -0.00474 0.000001000.00000 81 D35 -0.01814 0.00119 0.000001000.00000 82 D36 -0.01426 0.01036 0.000001000.00000 83 D37 -0.00860 -0.00177 0.000001000.00000 84 D38 0.00693 -0.01030 0.000001000.00000 85 D39 0.01081 -0.00114 0.000001000.00000 86 D40 0.01647 -0.01326 0.000001000.00000 87 D41 -0.05653 -0.03689 0.000001000.00000 88 D42 -0.05478 -0.03271 0.000001000.00000 RFO step: Lambda0=5.372513245D-07 Lambda=-5.23784243D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09337641 RMS(Int)= 0.00351780 Iteration 2 RMS(Cart)= 0.00462784 RMS(Int)= 0.00109493 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00109493 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60713 0.00086 0.00000 0.00047 0.00068 2.60781 R2 2.02891 0.00000 0.00000 0.00022 0.00022 2.02914 R3 2.03027 0.00016 0.00000 -0.00078 -0.00078 2.02949 R4 2.60909 0.00047 0.00000 -0.00897 -0.00936 2.59973 R5 2.03304 0.00035 0.00000 0.00090 0.00090 2.03394 R6 4.03526 0.00117 0.00000 -0.06352 -0.06348 3.97178 R7 2.02910 0.00012 0.00000 -0.00208 -0.00208 2.02702 R8 2.02957 0.00011 0.00000 0.00005 0.00005 2.02962 R9 2.61100 -0.00082 0.00000 0.01104 0.01140 2.62240 R10 2.03027 -0.00003 0.00000 -0.00080 -0.00080 2.02947 R11 2.02933 0.00001 0.00000 0.00090 0.00090 2.03023 R12 2.61497 -0.00124 0.00000 0.00629 0.00602 2.62100 R13 2.03549 -0.00064 0.00000 0.00308 0.00308 2.03857 R14 2.02959 0.00003 0.00000 0.00010 0.00010 2.02969 R15 2.02989 -0.00001 0.00000 0.00009 0.00009 2.02998 R16 4.03723 0.00060 0.00000 -0.05797 -0.05797 3.97927 A1 2.10103 -0.00065 0.00000 -0.00291 -0.00265 2.09837 A2 2.06863 0.00021 0.00000 0.00856 0.00907 2.07770 A3 2.00047 0.00021 0.00000 -0.00987 -0.01010 1.99037 A4 2.12342 -0.00059 0.00000 0.00112 -0.00103 2.12240 A5 2.04896 0.00065 0.00000 -0.00543 -0.00471 2.04425 A6 2.05555 -0.00024 0.00000 0.01484 0.01544 2.07099 A7 1.80622 -0.00007 0.00000 -0.00328 -0.00703 1.79919 A8 2.09228 -0.00077 0.00000 0.03533 0.03573 2.12800 A9 2.07943 0.00008 0.00000 -0.01257 -0.01271 2.06672 A10 1.75902 0.00100 0.00000 -0.05195 -0.04974 1.70927 A11 1.58738 -0.00011 0.00000 0.02168 0.02288 1.61026 A12 1.99755 0.00033 0.00000 -0.00729 -0.00747 1.99007 A13 1.79934 0.00041 0.00000 0.01025 0.00715 1.80649 A14 1.60086 0.00000 0.00000 -0.01625 -0.01588 1.58498 A15 1.76357 -0.00045 0.00000 0.03506 0.03715 1.80072 A16 2.07064 -0.00018 0.00000 0.00391 0.00432 2.07496 A17 2.08983 0.00026 0.00000 -0.01797 -0.01809 2.07174 A18 2.00375 -0.00008 0.00000 -0.00068 -0.00088 2.00287 A19 2.12284 0.00021 0.00000 -0.01357 -0.01589 2.10694 A20 2.04823 0.00025 0.00000 0.00916 0.00959 2.05781 A21 2.05365 -0.00054 0.00000 0.02263 0.02288 2.07652 A22 2.07833 0.00000 0.00000 -0.00805 -0.00817 2.07015 A23 2.07822 0.00020 0.00000 0.00404 0.00484 2.08306 A24 2.00247 -0.00011 0.00000 0.00132 0.00128 2.00375 A25 1.79612 0.00041 0.00000 0.00444 0.00090 1.79702 A26 1.74804 0.00053 0.00000 -0.00612 -0.00406 1.74399 A27 1.60732 -0.00046 0.00000 0.01029 0.01074 1.61806 A28 1.80835 0.00015 0.00000 0.00052 -0.00352 1.80483 A29 1.59056 -0.00016 0.00000 0.03304 0.03434 1.62491 A30 1.77524 -0.00021 0.00000 -0.02765 -0.02596 1.74928 D1 3.08780 0.00008 0.00000 -0.06990 -0.07138 3.01642 D2 0.30512 0.00068 0.00000 -0.10583 -0.10620 0.19892 D3 -0.57303 -0.00033 0.00000 -0.08166 -0.08205 -0.65508 D4 2.92748 0.00026 0.00000 -0.11759 -0.11688 2.81060 D5 -1.10955 0.00057 0.00000 -0.07916 -0.07845 -1.18800 D6 -3.04832 -0.00026 0.00000 -0.02888 -0.02756 -3.07588 D7 0.61513 0.00041 0.00000 -0.05944 -0.05966 0.55547 D8 1.67184 0.00014 0.00000 -0.04709 -0.04712 1.62471 D9 -0.26694 -0.00068 0.00000 0.00319 0.00376 -0.26317 D10 -2.88667 -0.00001 0.00000 -0.02738 -0.02833 -2.91500 D11 -0.05897 0.00050 0.00000 0.14299 0.14251 0.08354 D12 2.03463 0.00038 0.00000 0.14414 0.14362 2.17825 D13 -2.22935 0.00024 0.00000 0.14415 0.14351 -2.08584 D14 2.11493 0.00005 0.00000 0.15869 0.15883 2.27376 D15 -2.07466 -0.00008 0.00000 0.15984 0.15994 -1.91472 D16 -0.05545 -0.00021 0.00000 0.15984 0.15983 0.10438 D17 -2.15897 0.00046 0.00000 0.15037 0.15032 -2.00865 D18 -0.06538 0.00034 0.00000 0.15152 0.15143 0.08606 D19 1.95383 0.00021 0.00000 0.15152 0.15133 2.10516 D20 1.15625 -0.00017 0.00000 -0.06752 -0.06918 1.08707 D21 -1.61611 0.00015 0.00000 -0.12775 -0.12836 -1.74447 D22 -0.57746 -0.00035 0.00000 -0.05560 -0.05598 -0.63345 D23 2.93336 -0.00002 0.00000 -0.11583 -0.11517 2.81819 D24 3.09469 -0.00032 0.00000 -0.02515 -0.02671 3.06798 D25 0.32233 0.00001 0.00000 -0.08538 -0.08589 0.23644 D26 0.62981 -0.00003 0.00000 -0.03728 -0.03758 0.59223 D27 -3.05328 0.00013 0.00000 -0.04226 -0.04128 -3.09456 D28 -2.88211 -0.00020 0.00000 0.02037 0.01943 -2.86268 D29 -0.28201 -0.00004 0.00000 0.01540 0.01573 -0.26628 D30 1.16577 -0.00057 0.00000 -0.06408 -0.06575 1.10002 D31 -1.61691 0.00002 0.00000 -0.10001 -0.10058 -1.71748 D32 -0.06291 -0.00001 0.00000 0.15404 0.15354 0.09063 D33 -2.16303 0.00002 0.00000 0.15269 0.15242 -2.01061 D34 2.10324 0.00019 0.00000 0.14677 0.14658 2.24982 D35 -2.23798 0.00033 0.00000 0.15801 0.15772 -2.08026 D36 1.94509 0.00036 0.00000 0.15666 0.15660 2.10169 D37 -0.07183 0.00053 0.00000 0.15074 0.15077 0.07894 D38 2.02988 0.00015 0.00000 0.16666 0.16627 2.19615 D39 -0.07024 0.00017 0.00000 0.16531 0.16515 0.09491 D40 -2.08716 0.00035 0.00000 0.15939 0.15932 -1.92784 D41 -1.09958 0.00008 0.00000 -0.07429 -0.07360 -1.17317 D42 1.67169 -0.00009 0.00000 -0.01664 -0.01658 1.65510 Item Value Threshold Converged? Maximum Force 0.001237 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.276344 0.001800 NO RMS Displacement 0.093348 0.001200 NO Predicted change in Energy=-3.682820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130579 -0.562278 0.222593 2 6 0 0.087265 0.339531 1.244191 3 6 0 1.203745 0.266291 2.044636 4 6 0 0.894388 -1.505618 3.131880 5 6 0 -0.266146 -2.027259 2.577985 6 6 0 -0.309714 -2.396249 1.241708 7 1 0 -1.060718 -0.557081 -0.313882 8 1 0 -0.762635 0.899833 1.593740 9 1 0 -1.192937 -1.870490 3.107339 10 1 0 0.577295 -2.800307 0.790520 11 1 0 -1.231749 -2.756815 0.824829 12 1 0 0.706106 -0.907100 -0.355715 13 1 0 1.349380 0.927160 2.876881 14 1 0 2.115986 -0.105362 1.616587 15 1 0 1.842913 -1.889410 2.805736 16 1 0 0.872574 -1.166806 4.151176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379992 0.000000 3 C 2.405575 1.375720 0.000000 4 C 3.225585 2.760324 2.101776 0.000000 5 C 2.777124 2.739635 2.775863 1.387713 0.000000 6 C 2.105738 2.764432 3.166129 2.411604 1.386971 7 H 1.073774 2.132925 3.371697 4.073749 3.340009 8 H 2.101739 1.076315 2.114553 3.301181 3.127796 9 H 3.340926 3.161396 3.382197 2.119118 1.078765 10 H 2.415036 3.210067 3.371835 2.694204 2.122270 11 H 2.528093 3.391610 4.069242 3.377637 2.130305 12 H 1.073958 2.120555 2.717752 3.543585 3.287344 13 H 3.384369 2.145675 1.072655 2.488062 3.380511 14 H 2.683104 2.110052 1.074027 2.397734 3.208196 15 H 3.511208 3.238657 2.373785 1.073949 2.125795 16 H 4.099456 3.366945 2.569232 1.074353 2.124145 6 7 8 9 10 6 C 0.000000 7 H 2.523173 0.000000 8 H 3.345627 2.418775 0.000000 9 H 2.130044 3.667053 3.186037 0.000000 10 H 1.074066 2.989122 4.016418 3.060381 0.000000 11 H 1.074218 2.482890 3.765948 2.448864 1.809892 12 H 2.408571 1.801646 3.036871 4.065370 2.216907 13 H 4.058501 4.265268 2.471398 3.787259 4.340856 14 H 3.357486 3.744624 3.049164 4.035714 3.211337 15 H 2.708666 4.465220 4.004709 3.050854 2.548062 16 H 3.372586 4.903685 3.672245 2.418905 3.748270 11 12 13 14 15 11 H 0.000000 12 H 2.927526 0.000000 13 H 4.944170 3.772001 0.000000 14 H 4.343318 2.553531 1.800591 0.000000 15 H 3.758980 3.500291 2.860368 2.161358 0.000000 16 H 4.245102 4.517436 2.497172 3.016103 1.809399 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 1.199857 -1.082266 0.135706 2 6 0 1.354008 0.170409 -0.422345 3 6 0 0.902089 1.303538 0.213574 4 6 0 -1.187344 1.086973 0.144073 5 6 0 -1.364383 -0.170057 -0.416534 6 6 0 -0.892126 -1.305105 0.225596 7 1 0 1.455422 -1.960098 -0.427400 8 1 0 1.551892 0.215814 -1.479338 9 1 0 -1.603447 -0.225228 -1.467028 10 1 0 -0.901793 -1.330171 1.299326 11 1 0 -1.002467 -2.262665 -0.248585 12 1 0 1.308777 -1.196812 1.197968 13 1 0 0.965691 2.272874 -0.241323 14 1 0 0.906947 1.323318 1.287408 15 1 0 -1.249101 1.192565 1.211033 16 1 0 -1.504526 1.949456 -0.412482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5422842 3.8503492 2.4234969 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 229.8900294615 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) = -231.601123349 A.U. after 15 cycles Convg = 0.2166D-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 0.000408716 -0.003956772 -0.001654137 2 6 -0.001720996 0.011933061 -0.006262546 3 6 0.003486343 -0.000576565 0.003183348 4 6 -0.006917811 -0.005884848 -0.000514256 5 6 0.007393765 -0.009167356 0.001758697 6 6 -0.004783022 0.000814803 0.006481400 7 1 0.000187263 0.003518686 -0.000494280 8 1 0.000104410 -0.002268304 0.003764753 9 1 0.001155359 0.002785248 -0.003990051 10 1 0.000334233 0.000865639 -0.000373714 11 1 0.000350782 -0.001055178 0.000015760 12 1 0.000857303 -0.001764885 0.001094045 13 1 -0.002216164 0.004124716 -0.002147797 14 1 0.000381943 -0.000006468 -0.000693131 15 1 -0.000132442 -0.000119194 -0.000046463 16 1 0.001110320 0.000757418 -0.000121627 ------------------------------------------------------------------- Cartesian Forces: Max 0.011933061 RMS 0.003562445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006796123 RMS 0.001757189 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 21 22 23 24 27 28 29 30 31 32 33 34 36 37 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 0 0 Eigenvalues --- -0.20381 0.00059 0.00414 0.01367 0.01598 Eigenvalues --- 0.01960 0.02393 0.03686 0.04375 0.04467 Eigenvalues --- 0.04920 0.05331 0.05411 0.06018 0.06123 Eigenvalues --- 0.06291 0.06776 0.07083 0.07505 0.07759 Eigenvalues --- 0.07797 0.09117 0.10643 0.11626 0.15187 Eigenvalues --- 0.17492 0.18624 0.28214 0.30145 0.33713 Eigenvalues --- 0.35028 0.35148 0.35229 0.35489 0.35768 Eigenvalues --- 0.35778 0.35936 0.35971 0.39824 0.41537 Eigenvalues --- 0.46214 0.507831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56228 -0.55315 0.23923 -0.23529 -0.23047 R12 D9 D1 D27 D25 1 0.22662 0.12135 0.11089 -0.10018 -0.10000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05254 0.23923 0.00167 -0.20381 2 R2 0.00404 -0.00222 0.00037 0.00059 3 R3 0.00295 -0.00308 -0.00219 0.00414 4 R4 -0.05298 -0.23529 0.00024 0.01367 5 R5 -0.00004 0.00388 0.00218 0.01598 6 R6 0.58096 0.56228 -0.00130 0.01960 7 R7 -0.00415 0.00211 0.00158 0.02393 8 R8 -0.00305 0.00263 -0.00040 0.03686 9 R9 -0.05360 -0.23047 -0.00008 0.04375 10 R10 -0.00305 0.00254 -0.00121 0.04467 11 R11 -0.00414 0.00151 0.00146 0.04920 12 R12 0.05380 0.22662 0.00378 0.05331 13 R13 -0.00003 -0.00219 -0.00132 0.05411 14 R14 0.00295 -0.00332 0.00053 0.06018 15 R15 0.00404 -0.00154 -0.00048 0.06123 16 R16 -0.58289 -0.55315 0.00051 0.06291 17 A1 -0.03335 -0.03751 -0.00369 0.06776 18 A2 -0.00976 -0.03345 0.00274 0.07083 19 A3 -0.02695 0.00410 -0.00170 0.07505 20 A4 -0.00593 -0.01347 0.00099 0.07759 21 A5 -0.00479 0.00689 0.00314 0.07797 22 A6 0.01049 0.01361 0.00107 0.09117 23 A7 -0.10842 -0.09608 -0.00467 0.10643 24 A8 0.04801 0.03822 0.00000 0.11626 25 A9 0.02052 0.02470 0.00633 0.15187 26 A10 -0.04854 0.00088 0.00174 0.17492 27 A11 -0.00980 -0.02909 -0.00552 0.18624 28 A12 0.01093 -0.00438 0.00007 0.28214 29 A13 -0.10949 -0.07802 0.00325 0.30145 30 A14 0.00763 -0.04483 -0.00056 0.33713 31 A15 -0.03380 -0.01188 0.00013 0.35028 32 A16 0.00824 0.02381 -0.00031 0.35148 33 A17 0.03930 0.05004 0.00001 0.35229 34 A18 0.02767 -0.00219 -0.00054 0.35489 35 A19 0.00543 0.00655 0.00039 0.35768 36 A20 0.00449 0.00264 0.00009 0.35778 37 A21 -0.00999 -0.00765 0.00012 0.35936 38 A22 -0.02319 -0.03014 0.00085 0.35971 39 A23 -0.05331 -0.04359 0.00709 0.39824 40 A24 -0.01455 0.00224 -0.00365 0.41537 41 A25 0.10920 0.09543 -0.00174 0.46214 42 A26 0.03251 0.00970 -0.00493 0.50783 43 A27 -0.00858 0.02538 0.000001000.00000 44 A28 0.11104 0.08503 0.000001000.00000 45 A29 0.00816 0.03183 0.000001000.00000 46 A30 0.05225 0.01941 0.000001000.00000 47 D1 0.15755 0.11089 0.000001000.00000 48 D2 0.15637 0.08394 0.000001000.00000 49 D3 0.00278 -0.02811 0.000001000.00000 50 D4 0.00160 -0.05506 0.000001000.00000 51 D5 0.05640 0.04325 0.000001000.00000 52 D6 0.17540 0.09531 0.000001000.00000 53 D7 -0.01237 -0.03970 0.000001000.00000 54 D8 0.05480 0.06930 0.000001000.00000 55 D9 0.17381 0.12135 0.000001000.00000 56 D10 -0.01396 -0.01365 0.000001000.00000 57 D11 -0.00466 0.00927 0.000001000.00000 58 D12 -0.01089 0.00913 0.000001000.00000 59 D13 0.01545 -0.00661 0.000001000.00000 60 D14 -0.00799 0.01854 0.000001000.00000 61 D15 -0.01422 0.01840 0.000001000.00000 62 D16 0.01212 0.00266 0.000001000.00000 63 D17 -0.00378 0.00919 0.000001000.00000 64 D18 -0.01001 0.00906 0.000001000.00000 65 D19 0.01633 -0.00668 0.000001000.00000 66 D20 -0.05777 -0.05133 0.000001000.00000 67 D21 -0.05571 -0.05550 0.000001000.00000 68 D22 -0.00447 0.04051 0.000001000.00000 69 D23 -0.00240 0.03634 0.000001000.00000 70 D24 -0.15700 -0.09583 0.000001000.00000 71 D25 -0.15494 -0.10000 0.000001000.00000 72 D26 0.01404 0.04075 0.000001000.00000 73 D27 -0.17075 -0.10018 0.000001000.00000 74 D28 0.01452 0.04680 0.000001000.00000 75 D29 -0.17027 -0.09413 0.000001000.00000 76 D30 0.05561 0.04887 0.000001000.00000 77 D31 0.05443 0.02192 0.000001000.00000 78 D32 0.00328 0.00213 0.000001000.00000 79 D33 0.00256 0.00667 0.000001000.00000 80 D34 0.00793 -0.00572 0.000001000.00000 81 D35 -0.01365 0.00392 0.000001000.00000 82 D36 -0.01437 0.00846 0.000001000.00000 83 D37 -0.00900 -0.00393 0.000001000.00000 84 D38 0.01144 -0.00704 0.000001000.00000 85 D39 0.01072 -0.00249 0.000001000.00000 86 D40 0.01609 -0.01488 0.000001000.00000 87 D41 -0.05450 -0.03789 0.000001000.00000 88 D42 -0.05402 -0.03184 0.000001000.00000 RFO step: Lambda0=1.367128138D-05 Lambda=-2.88411117D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03792502 RMS(Int)= 0.00101593 Iteration 2 RMS(Cart)= 0.00112440 RMS(Int)= 0.00031881 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00031881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60781 0.00306 0.00000 0.00498 0.00496 2.61277 R2 2.02914 0.00010 0.00000 0.00094 0.00094 2.03008 R3 2.02949 0.00065 0.00000 0.00068 0.00068 2.03017 R4 2.59973 0.00154 0.00000 0.00896 0.00882 2.60855 R5 2.03394 -0.00004 0.00000 0.00117 0.00117 2.03511 R6 3.97178 0.00680 0.00000 0.03593 0.03583 4.00761 R7 2.02702 0.00057 0.00000 0.00242 0.00242 2.02944 R8 2.02962 0.00060 0.00000 0.00039 0.00039 2.03001 R9 2.62240 -0.00409 0.00000 -0.00691 -0.00683 2.61557 R10 2.02947 -0.00006 0.00000 0.00103 0.00103 2.03050 R11 2.03023 0.00010 0.00000 -0.00078 -0.00078 2.02946 R12 2.62100 -0.00500 0.00000 -0.00577 -0.00570 2.61529 R13 2.03857 -0.00255 0.00000 -0.00299 -0.00299 2.03558 R14 2.02969 0.00011 0.00000 0.00088 0.00088 2.03057 R15 2.02998 0.00005 0.00000 -0.00069 -0.00069 2.02929 R16 3.97927 0.00437 0.00000 0.02563 0.02573 4.00500 A1 2.09837 -0.00230 0.00000 -0.02083 -0.02109 2.07729 A2 2.07770 0.00080 0.00000 0.00457 0.00467 2.08237 A3 1.99037 0.00083 0.00000 0.00637 0.00638 1.99675 A4 2.12240 -0.00167 0.00000 0.01151 0.01035 2.13275 A5 2.04425 0.00227 0.00000 -0.00738 -0.00844 2.03580 A6 2.07099 -0.00128 0.00000 -0.02782 -0.02865 2.04234 A7 1.79919 -0.00034 0.00000 0.00855 0.00794 1.80713 A8 2.12800 -0.00305 0.00000 -0.04377 -0.04415 2.08386 A9 2.06672 0.00073 0.00000 0.01178 0.01154 2.07826 A10 1.70927 0.00425 0.00000 0.04104 0.04182 1.75109 A11 1.61026 -0.00105 0.00000 0.00419 0.00437 1.61463 A12 1.99007 0.00109 0.00000 0.00834 0.00762 1.99769 A13 1.80649 0.00169 0.00000 0.00497 0.00454 1.81103 A14 1.58498 -0.00034 0.00000 0.01631 0.01649 1.60147 A15 1.80072 -0.00147 0.00000 -0.03415 -0.03382 1.76690 A16 2.07496 -0.00055 0.00000 -0.01027 -0.01034 2.06462 A17 2.07174 0.00066 0.00000 0.01907 0.01913 2.09087 A18 2.00287 -0.00014 0.00000 -0.00284 -0.00278 2.00009 A19 2.10694 0.00176 0.00000 0.00300 0.00204 2.10898 A20 2.05781 0.00034 0.00000 -0.00393 -0.00456 2.05325 A21 2.07652 -0.00267 0.00000 -0.01764 -0.01814 2.05838 A22 2.07015 -0.00050 0.00000 -0.00707 -0.00717 2.06299 A23 2.08306 0.00037 0.00000 0.01422 0.01424 2.09730 A24 2.00375 -0.00001 0.00000 -0.00342 -0.00339 2.00036 A25 1.79702 0.00150 0.00000 0.01197 0.01170 1.80872 A26 1.74399 0.00195 0.00000 0.02310 0.02351 1.76750 A27 1.61806 -0.00206 0.00000 -0.01485 -0.01482 1.60324 A28 1.80483 0.00086 0.00000 0.00498 0.00471 1.80954 A29 1.62491 -0.00128 0.00000 -0.02305 -0.02303 1.60188 A30 1.74928 0.00056 0.00000 0.00866 0.00860 1.75787 D1 3.01642 0.00064 0.00000 0.01993 0.01946 3.03588 D2 0.19892 0.00318 0.00000 0.10697 0.10695 0.30587 D3 -0.65508 -0.00052 0.00000 0.00116 0.00093 -0.65415 D4 2.81060 0.00203 0.00000 0.08820 0.08843 2.89903 D5 -1.18800 0.00320 0.00000 0.05937 0.05900 -1.12899 D6 -3.07588 -0.00054 0.00000 0.02102 0.02131 -3.05458 D7 0.55547 0.00199 0.00000 0.07327 0.07289 0.62836 D8 1.62471 0.00125 0.00000 -0.02516 -0.02514 1.59957 D9 -0.26317 -0.00249 0.00000 -0.06350 -0.06284 -0.32601 D10 -2.91500 0.00004 0.00000 -0.01126 -0.01125 -2.92626 D11 0.08354 0.00112 0.00000 -0.06052 -0.06060 0.02294 D12 2.17825 0.00072 0.00000 -0.06577 -0.06580 2.11244 D13 -2.08584 0.00029 0.00000 -0.06875 -0.06889 -2.15472 D14 2.27376 -0.00065 0.00000 -0.08915 -0.08913 2.18463 D15 -1.91472 -0.00105 0.00000 -0.09439 -0.09433 -2.00906 D16 0.10438 -0.00148 0.00000 -0.09737 -0.09742 0.00696 D17 -2.00865 0.00073 0.00000 -0.07555 -0.07543 -2.08408 D18 0.08606 0.00033 0.00000 -0.08080 -0.08064 0.00542 D19 2.10516 -0.00010 0.00000 -0.08378 -0.08372 2.02144 D20 1.08707 -0.00099 0.00000 0.02621 0.02601 1.11307 D21 -1.74447 0.00150 0.00000 0.09616 0.09619 -1.64829 D22 -0.63345 -0.00141 0.00000 0.00723 0.00721 -0.62624 D23 2.81819 0.00108 0.00000 0.07719 0.07739 2.89558 D24 3.06798 -0.00131 0.00000 -0.00328 -0.00353 3.06445 D25 0.23644 0.00118 0.00000 0.06668 0.06665 0.30309 D26 0.59223 0.00060 0.00000 -0.00431 -0.00445 0.58777 D27 -3.09456 0.00033 0.00000 0.00197 0.00181 -3.09275 D28 -2.86268 -0.00138 0.00000 -0.07256 -0.07245 -2.93513 D29 -0.26628 -0.00165 0.00000 -0.06628 -0.06619 -0.33247 D30 1.10002 -0.00179 0.00000 -0.00773 -0.00805 1.09197 D31 -1.71748 0.00075 0.00000 0.07931 0.07945 -1.63803 D32 0.09063 -0.00140 0.00000 -0.03673 -0.03678 0.05384 D33 -2.01061 -0.00066 0.00000 -0.02322 -0.02320 -2.03382 D34 2.24982 -0.00044 0.00000 -0.01576 -0.01570 2.23412 D35 -2.08026 -0.00022 0.00000 -0.02764 -0.02785 -2.10811 D36 2.10169 0.00052 0.00000 -0.01413 -0.01427 2.08742 D37 0.07894 0.00074 0.00000 -0.00667 -0.00677 0.07217 D38 2.19615 -0.00088 0.00000 -0.03406 -0.03415 2.16200 D39 0.09491 -0.00014 0.00000 -0.02055 -0.02057 0.07434 D40 -1.92784 0.00008 0.00000 -0.01309 -0.01307 -1.94090 D41 -1.17317 0.00178 0.00000 0.02263 0.02257 -1.15061 D42 1.65510 -0.00020 0.00000 -0.04562 -0.04543 1.60967 Item Value Threshold Converged? Maximum Force 0.006796 0.000450 NO RMS Force 0.001757 0.000300 NO Maximum Displacement 0.137755 0.001800 NO RMS Displacement 0.037789 0.001200 NO Predicted change in Energy=-1.650675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114712 -0.571948 0.217565 2 6 0 0.098601 0.348431 1.227037 3 6 0 1.196060 0.283432 2.061797 4 6 0 0.909072 -1.532576 3.118814 5 6 0 -0.262693 -2.041823 2.586491 6 6 0 -0.336280 -2.407412 1.253728 7 1 0 -1.033200 -0.532389 -0.338197 8 1 0 -0.768869 0.867073 1.598912 9 1 0 -1.182965 -1.819884 3.100457 10 1 0 0.543262 -2.814226 0.789475 11 1 0 -1.263178 -2.759117 0.841025 12 1 0 0.724685 -0.946852 -0.338330 13 1 0 1.276483 0.972687 2.881428 14 1 0 2.137808 -0.043432 1.661482 15 1 0 1.843405 -1.925973 2.762725 16 1 0 0.927695 -1.187954 4.135792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382618 0.000000 3 C 2.418882 1.380387 0.000000 4 C 3.223071 2.788166 2.120738 0.000000 5 C 2.791817 2.773439 2.794651 1.384101 0.000000 6 C 2.119353 2.790072 3.200263 2.407237 1.383954 7 H 1.074270 2.122916 3.375668 4.089465 3.380218 8 H 2.099243 1.076933 2.101392 3.299077 3.113391 9 H 3.318069 3.139061 3.341035 2.111754 1.077181 10 H 2.405789 3.223597 3.411808 2.683704 2.115523 11 H 2.547820 3.414718 4.098200 3.378076 2.135915 12 H 1.074318 2.126055 2.737956 3.511256 3.275432 13 H 3.378977 2.124645 1.073935 2.543164 3.397546 14 H 2.727283 2.121478 1.074235 2.418917 3.257548 15 H 3.485032 3.252014 2.406621 1.074495 2.116632 16 H 4.101046 3.392452 2.557040 1.073943 2.132240 6 7 8 9 10 6 C 0.000000 7 H 2.556489 0.000000 8 H 3.320925 2.404320 0.000000 9 H 2.114823 3.674836 3.105778 0.000000 10 H 1.074533 2.993937 3.991095 3.051101 0.000000 11 H 1.073853 2.530173 3.737378 2.448188 1.808015 12 H 2.406975 1.806084 3.045313 4.028222 2.189050 13 H 4.083563 4.238617 2.416499 3.727642 4.388006 14 H 3.446125 3.780620 3.046590 4.031622 3.313650 15 H 2.694417 4.453387 3.997443 3.047005 2.524497 16 H 3.375056 4.928636 3.679297 2.434366 3.740372 11 12 13 14 15 11 H 0.000000 12 H 2.937138 0.000000 13 H 4.953735 3.788925 0.000000 14 H 4.428861 2.610045 1.806281 0.000000 15 H 3.746721 3.439005 2.955964 2.200766 0.000000 16 H 4.257225 4.485210 2.522588 2.982703 1.807902 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 -1.103498 1.177567 0.157709 2 6 0 -1.385951 -0.052567 -0.406758 3 6 0 -1.016097 -1.239475 0.193178 4 6 0 1.103345 -1.171475 0.163610 5 6 0 1.385489 0.052023 -0.418782 6 6 0 1.014714 1.233876 0.198534 7 1 0 -1.326563 2.069500 -0.397947 8 1 0 -1.541698 -0.070691 -1.472215 9 1 0 1.560826 0.071132 -1.481425 10 1 0 1.026434 1.271278 1.272353 11 1 0 1.198811 2.175479 -0.283805 12 1 0 -1.161982 1.292725 1.224235 13 1 0 -1.186254 -2.166118 -0.322298 14 1 0 -1.045847 -1.314425 1.264382 15 1 0 1.153758 -1.249715 1.234066 16 1 0 1.334508 -2.078858 -0.362293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338617 3.7999193 2.3963980 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 229.2472044172 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) = -231.602564130 A.U. after 14 cycles Convg = 0.8497D-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 0.000626950 0.000890563 -0.001358571 2 6 -0.002982991 -0.000752629 0.000730449 3 6 0.001416876 0.001800747 0.000182458 4 6 -0.001126097 -0.002018804 -0.000560790 5 6 0.001148212 0.000051863 -0.000625100 6 6 -0.000134986 -0.000181368 0.002003068 7 1 0.000248693 0.000121083 -0.000416150 8 1 0.000447443 0.000752381 -0.000015233 9 1 0.000409223 -0.000477602 -0.000713103 10 1 -0.000301346 -0.000509024 -0.000129122 11 1 -0.000343556 0.000189319 0.000574142 12 1 0.000458906 -0.000157394 0.000608008 13 1 0.000172472 0.000555008 -0.000269872 14 1 -0.000025164 -0.000760544 -0.000165178 15 1 0.000308914 0.000629270 0.000077392 16 1 -0.000323549 -0.000132869 0.000077602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982991 RMS 0.000851043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001921090 RMS 0.000443623 Search for a saddle point. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 21 22 23 24 26 28 29 30 31 32 33 34 35 36 37 38 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 0 0 0 Eigenvalues --- -0.20328 0.00196 0.00552 0.01327 0.01767 Eigenvalues --- 0.02063 0.02623 0.03709 0.04259 0.04483 Eigenvalues --- 0.04959 0.05311 0.05415 0.06018 0.06102 Eigenvalues --- 0.06291 0.06727 0.07057 0.07479 0.07732 Eigenvalues --- 0.07755 0.09064 0.10688 0.11347 0.15085 Eigenvalues --- 0.17309 0.18079 0.24012 0.28202 0.33696 Eigenvalues --- 0.35027 0.35148 0.35229 0.35489 0.35769 Eigenvalues --- 0.35778 0.35936 0.35973 0.37621 0.40899 Eigenvalues --- 0.45610 0.479041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56525 -0.55217 0.23937 -0.23592 -0.23038 R12 D9 D1 D25 D27 1 0.22505 0.12309 0.10710 -0.10331 -0.10115 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05342 0.23937 -0.00011 -0.20328 2 R2 0.00411 -0.00222 -0.00045 0.00196 3 R3 0.00302 -0.00314 0.00010 0.00552 4 R4 -0.05348 -0.23592 0.00175 0.01327 5 R5 0.00002 0.00343 -0.00038 0.01767 6 R6 0.58308 0.56525 -0.00020 0.02063 7 R7 -0.00407 0.00219 0.00072 0.02623 8 R8 -0.00298 0.00259 0.00036 0.03709 9 R9 -0.05257 -0.23038 -0.00019 0.04259 10 R10 -0.00298 0.00257 -0.00031 0.04483 11 R11 -0.00407 0.00150 0.00032 0.04959 12 R12 0.05273 0.22505 -0.00014 0.05311 13 R13 0.00002 -0.00255 0.00049 0.05415 14 R14 0.00302 -0.00341 0.00014 0.06018 15 R15 0.00411 -0.00150 0.00010 0.06102 16 R16 -0.58229 -0.55217 -0.00013 0.06291 17 A1 -0.03743 -0.04139 0.00027 0.06727 18 A2 -0.00861 -0.03221 0.00022 0.07057 19 A3 -0.02729 0.00343 -0.00030 0.07479 20 A4 -0.00266 -0.00797 -0.00040 0.07732 21 A5 -0.00490 0.00712 0.00008 0.07755 22 A6 0.00756 0.01116 0.00051 0.09064 23 A7 -0.11011 -0.09678 -0.00091 0.10688 24 A8 0.05251 0.04017 0.00000 0.11347 25 A9 0.02329 0.02805 0.00090 0.15085 26 A10 -0.05269 -0.00126 0.00054 0.17309 27 A11 -0.00765 -0.02847 0.00132 0.18079 28 A12 0.01390 -0.00196 0.00042 0.24012 29 A13 -0.10997 -0.07690 -0.00063 0.28202 30 A14 0.00819 -0.04518 -0.00017 0.33696 31 A15 -0.03303 -0.01120 0.00001 0.35027 32 A16 0.00889 0.02318 0.00006 0.35148 33 A17 0.03724 0.04927 0.00003 0.35229 34 A18 0.02750 -0.00315 -0.00018 0.35489 35 A19 0.00282 0.00302 0.00015 0.35769 36 A20 0.00549 0.00511 0.00002 0.35778 37 A21 -0.00817 -0.00460 0.00017 0.35936 38 A22 -0.02284 -0.02960 0.00021 0.35973 39 A23 -0.05280 -0.04240 -0.00083 0.37621 40 A24 -0.01373 0.00266 -0.00240 0.40899 41 A25 0.11037 0.09724 -0.00009 0.45610 42 A26 0.03452 0.01029 -0.00108 0.47904 43 A27 -0.01000 0.02465 0.000001000.00000 44 A28 0.10874 0.08259 0.000001000.00000 45 A29 0.01041 0.03222 0.000001000.00000 46 A30 0.05111 0.01934 0.000001000.00000 47 D1 0.15681 0.10710 0.000001000.00000 48 D2 0.15506 0.07635 0.000001000.00000 49 D3 0.00294 -0.03106 0.000001000.00000 50 D4 0.00119 -0.06181 0.000001000.00000 51 D5 0.05450 0.04351 0.000001000.00000 52 D6 0.17129 0.09315 0.000001000.00000 53 D7 -0.01382 -0.03989 0.000001000.00000 54 D8 0.05349 0.07345 0.000001000.00000 55 D9 0.17028 0.12309 0.000001000.00000 56 D10 -0.01483 -0.00996 0.000001000.00000 57 D11 -0.00238 0.00788 0.000001000.00000 58 D12 -0.00990 0.00509 0.000001000.00000 59 D13 0.01602 -0.01020 0.000001000.00000 60 D14 -0.00847 0.01455 0.000001000.00000 61 D15 -0.01599 0.01175 0.000001000.00000 62 D16 0.00994 -0.00353 0.000001000.00000 63 D17 -0.00304 0.00603 0.000001000.00000 64 D18 -0.01056 0.00324 0.000001000.00000 65 D19 0.01537 -0.01205 0.000001000.00000 66 D20 -0.05515 -0.04931 0.000001000.00000 67 D21 -0.05382 -0.05859 0.000001000.00000 68 D22 -0.00325 0.04157 0.000001000.00000 69 D23 -0.00192 0.03228 0.000001000.00000 70 D24 -0.15680 -0.09402 0.000001000.00000 71 D25 -0.15547 -0.10331 0.000001000.00000 72 D26 0.01213 0.03826 0.000001000.00000 73 D27 -0.17264 -0.10115 0.000001000.00000 74 D28 0.01368 0.04963 0.000001000.00000 75 D29 -0.17108 -0.08978 0.000001000.00000 76 D30 0.05567 0.04695 0.000001000.00000 77 D31 0.05391 0.01620 0.000001000.00000 78 D32 0.00071 0.00127 0.000001000.00000 79 D33 0.00253 0.00820 0.000001000.00000 80 D34 0.00790 -0.00417 0.000001000.00000 81 D35 -0.01709 0.00345 0.000001000.00000 82 D36 -0.01527 0.01038 0.000001000.00000 83 D37 -0.00990 -0.00199 0.000001000.00000 84 D38 0.00882 -0.00723 0.000001000.00000 85 D39 0.01064 -0.00030 0.000001000.00000 86 D40 0.01601 -0.01267 0.000001000.00000 87 D41 -0.05610 -0.03821 0.000001000.00000 88 D42 -0.05454 -0.02684 0.000001000.00000 RFO step: Lambda0=5.790050088D-08 Lambda=-4.05412813D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02542776 RMS(Int)= 0.00038900 Iteration 2 RMS(Cart)= 0.00044543 RMS(Int)= 0.00008536 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61277 0.00040 0.00000 -0.00101 -0.00104 2.61173 R2 2.03008 0.00001 0.00000 -0.00054 -0.00054 2.02954 R3 2.03017 0.00010 0.00000 0.00012 0.00012 2.03029 R4 2.60855 0.00101 0.00000 0.00235 0.00233 2.61088 R5 2.03511 0.00000 0.00000 -0.00044 -0.00044 2.03466 R6 4.00761 0.00127 0.00000 0.01941 0.01946 4.02708 R7 2.02944 0.00016 0.00000 -0.00010 -0.00010 2.02934 R8 2.03001 0.00027 0.00000 0.00007 0.00007 2.03008 R9 2.61557 -0.00107 0.00000 -0.00355 -0.00350 2.61207 R10 2.03050 0.00001 0.00000 -0.00031 -0.00031 2.03019 R11 2.02946 0.00003 0.00000 0.00000 0.00000 2.02946 R12 2.61529 -0.00192 0.00000 -0.00343 -0.00343 2.61187 R13 2.03558 -0.00079 0.00000 -0.00047 -0.00047 2.03511 R14 2.03057 0.00000 0.00000 -0.00038 -0.00038 2.03019 R15 2.02929 0.00001 0.00000 0.00024 0.00024 2.02953 R16 4.00500 0.00123 0.00000 0.01982 0.01977 4.02477 A1 2.07729 -0.00021 0.00000 0.01145 0.01150 2.08879 A2 2.08237 0.00009 0.00000 -0.01040 -0.01037 2.07200 A3 1.99675 0.00012 0.00000 0.00323 0.00319 1.99993 A4 2.13275 -0.00055 0.00000 -0.01310 -0.01331 2.11944 A5 2.03580 0.00077 0.00000 0.01340 0.01338 2.04918 A6 2.04234 -0.00010 0.00000 0.00833 0.00832 2.05066 A7 1.80713 -0.00037 0.00000 -0.00064 -0.00084 1.80629 A8 2.08386 -0.00029 0.00000 0.00561 0.00561 2.08947 A9 2.07826 0.00021 0.00000 -0.00688 -0.00693 2.07133 A10 1.75109 0.00087 0.00000 0.01089 0.01097 1.76206 A11 1.61463 -0.00055 0.00000 -0.01496 -0.01501 1.59962 A12 1.99769 0.00012 0.00000 0.00329 0.00334 2.00103 A13 1.81103 0.00048 0.00000 -0.00521 -0.00526 1.80577 A14 1.60147 -0.00047 0.00000 -0.00326 -0.00328 1.59818 A15 1.76690 -0.00009 0.00000 -0.00291 -0.00285 1.76405 A16 2.06462 0.00020 0.00000 0.00875 0.00873 2.07335 A17 2.09087 -0.00018 0.00000 -0.00346 -0.00349 2.08738 A18 2.00009 0.00002 0.00000 0.00111 0.00109 2.00118 A19 2.10898 0.00021 0.00000 0.01334 0.01323 2.12221 A20 2.05325 0.00030 0.00000 -0.00486 -0.00479 2.04846 A21 2.05838 -0.00048 0.00000 -0.00899 -0.00896 2.04942 A22 2.06299 -0.00015 0.00000 0.01233 0.01234 2.07533 A23 2.09730 -0.00015 0.00000 -0.00956 -0.00948 2.08782 A24 2.00036 0.00008 0.00000 -0.00054 -0.00056 1.99980 A25 1.80872 0.00000 0.00000 -0.00182 -0.00224 1.80648 A26 1.76750 0.00030 0.00000 -0.00394 -0.00376 1.76373 A27 1.60324 -0.00030 0.00000 -0.00342 -0.00333 1.59991 A28 1.80954 0.00027 0.00000 -0.00273 -0.00310 1.80644 A29 1.60188 0.00000 0.00000 -0.00324 -0.00309 1.59879 A30 1.75787 0.00015 0.00000 0.00272 0.00282 1.76069 D1 3.03588 0.00031 0.00000 0.03533 0.03523 3.07111 D2 0.30587 -0.00001 0.00000 0.00963 0.00957 0.31544 D3 -0.65415 0.00036 0.00000 0.04481 0.04483 -0.60932 D4 2.89903 0.00004 0.00000 0.01911 0.01917 2.91820 D5 -1.12899 0.00030 0.00000 -0.00279 -0.00267 -1.13166 D6 -3.05458 -0.00039 0.00000 -0.01845 -0.01837 -3.07294 D7 0.62836 -0.00051 0.00000 -0.02350 -0.02344 0.60493 D8 1.59957 0.00082 0.00000 0.02409 0.02413 1.62370 D9 -0.32601 0.00013 0.00000 0.00844 0.00843 -0.31758 D10 -2.92626 0.00001 0.00000 0.00338 0.00336 -2.92290 D11 0.02294 0.00018 0.00000 -0.01693 -0.01692 0.00603 D12 2.11244 0.00033 0.00000 -0.00968 -0.00969 2.10275 D13 -2.15472 0.00022 0.00000 -0.00968 -0.00970 -2.16442 D14 2.18463 0.00008 0.00000 -0.00653 -0.00649 2.17814 D15 -2.00906 0.00023 0.00000 0.00071 0.00074 -2.00832 D16 0.00696 0.00012 0.00000 0.00072 0.00073 0.00769 D17 -2.08408 0.00020 0.00000 -0.00502 -0.00503 -2.08911 D18 0.00542 0.00035 0.00000 0.00223 0.00220 0.00762 D19 2.02144 0.00024 0.00000 0.00223 0.00220 2.02363 D20 1.11307 0.00005 0.00000 0.01112 0.01098 1.12405 D21 -1.64829 0.00006 0.00000 0.01468 0.01459 -1.63370 D22 -0.62624 0.00026 0.00000 0.01508 0.01505 -0.61119 D23 2.89558 0.00027 0.00000 0.01864 0.01866 2.91424 D24 3.06445 0.00019 0.00000 0.00205 0.00199 3.06644 D25 0.30309 0.00020 0.00000 0.00561 0.00560 0.30869 D26 0.58777 0.00029 0.00000 0.02111 0.02106 0.60884 D27 -3.09275 -0.00013 0.00000 0.02560 0.02566 -3.06709 D28 -2.93513 0.00045 0.00000 0.01843 0.01834 -2.91680 D29 -0.33247 0.00003 0.00000 0.02292 0.02293 -0.30954 D30 1.09197 0.00003 0.00000 0.03601 0.03597 1.12794 D31 -1.63803 -0.00029 0.00000 0.01031 0.01031 -1.62773 D32 0.05384 -0.00044 0.00000 -0.05194 -0.05197 0.00187 D33 -2.03382 -0.00033 0.00000 -0.06337 -0.06339 -2.09721 D34 2.23412 -0.00043 0.00000 -0.06243 -0.06247 2.17165 D35 -2.10811 -0.00034 0.00000 -0.06218 -0.06217 -2.17028 D36 2.08742 -0.00023 0.00000 -0.07361 -0.07359 2.01383 D37 0.07217 -0.00033 0.00000 -0.07267 -0.07267 -0.00050 D38 2.16200 -0.00044 0.00000 -0.06417 -0.06419 2.09782 D39 0.07434 -0.00033 0.00000 -0.07560 -0.07561 -0.00127 D40 -1.94090 -0.00043 0.00000 -0.07466 -0.07468 -2.01559 D41 -1.15061 0.00018 0.00000 0.02239 0.02241 -1.12819 D42 1.60967 0.00034 0.00000 0.01971 0.01968 1.62936 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.079162 0.001800 NO RMS Displacement 0.025452 0.001200 NO Predicted change in Energy=-2.145340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097578 -0.570944 0.217350 2 6 0 0.083066 0.350448 1.231511 3 6 0 1.182252 0.296354 2.066815 4 6 0 0.922121 -1.542187 3.112481 5 6 0 -0.252154 -2.047845 2.587125 6 6 0 -0.352939 -2.411816 1.257585 7 1 0 -0.993856 -0.542338 -0.373674 8 1 0 -0.789167 0.869523 1.590747 9 1 0 -1.166066 -1.822358 3.110290 10 1 0 0.503050 -2.840731 0.770242 11 1 0 -1.299000 -2.736258 0.866251 12 1 0 0.766575 -0.946389 -0.298959 13 1 0 1.263473 0.986933 2.885180 14 1 0 2.121879 -0.031021 1.661861 15 1 0 1.858328 -1.918541 2.743612 16 1 0 0.945188 -1.204791 4.131788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382070 0.000000 3 C 2.410538 1.381618 0.000000 4 C 3.219454 2.797165 2.131037 0.000000 5 C 2.796599 2.775225 2.797054 1.382248 0.000000 6 C 2.129814 2.796584 3.216497 2.413022 1.382140 7 H 1.073984 2.129189 3.375624 4.101700 3.403382 8 H 2.107002 1.076698 2.107523 3.325737 3.129248 9 H 3.328183 3.132288 3.330522 2.106899 1.076932 10 H 2.412131 3.251581 3.461751 2.710705 2.121336 11 H 2.559897 3.401658 4.098134 3.377090 2.128663 12 H 1.074382 2.119271 2.704456 3.466568 3.252767 13 H 3.375909 2.129107 1.073880 2.562155 3.405267 14 H 2.702613 2.118367 1.074273 2.413989 3.249573 15 H 3.467504 3.253662 2.412653 1.074333 2.120222 16 H 4.100237 3.402004 2.563933 1.073943 2.128462 6 7 8 9 10 6 C 0.000000 7 H 2.562563 0.000000 8 H 3.326933 2.427798 0.000000 9 H 2.107405 3.715658 3.114047 0.000000 10 H 1.074331 2.971848 4.013607 3.049403 0.000000 11 H 1.073982 2.538467 3.713016 2.426643 1.807627 12 H 2.413217 1.807749 3.047763 4.015644 2.191156 13 H 4.100409 4.249039 2.429542 3.720948 4.438718 14 H 3.457795 3.756681 3.047987 4.014650 3.363043 15 H 2.709483 4.443688 4.013930 3.048059 2.565424 16 H 3.376846 4.949538 3.710480 2.425333 3.764542 11 12 13 14 15 11 H 0.000000 12 H 2.971186 0.000000 13 H 4.950202 3.758109 0.000000 14 H 4.433251 2.553343 1.808204 0.000000 15 H 3.763225 3.375535 2.969120 2.191432 0.000000 16 H 4.248000 4.441868 2.541455 2.977059 1.808396 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 -1.071743 1.200247 0.176780 2 6 0 -1.387170 -0.007868 -0.415741 3 6 0 -1.058957 -1.210254 0.180424 4 6 0 1.072060 -1.201626 0.176932 5 6 0 1.388010 0.007643 -0.413367 6 6 0 1.058039 1.211353 0.180362 7 1 0 -1.281587 2.117393 -0.341148 8 1 0 -1.553994 -0.009646 -1.479436 9 1 0 1.559992 0.009651 -1.476475 10 1 0 1.085912 1.286880 1.251672 11 1 0 1.256841 2.130912 -0.337639 12 1 0 -1.105203 1.274100 1.248098 13 1 0 -1.260220 -2.131585 -0.333249 14 1 0 -1.087884 -1.279181 1.252093 15 1 0 1.103545 -1.278481 1.248050 16 1 0 1.281169 -2.117013 -0.344310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362699 3.7794055 2.3895418 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 229.0646492917 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) = -231.602778601 A.U. after 12 cycles Convg = 0.9889D-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 0.000133274 0.000519332 -0.000426034 2 6 -0.000312943 -0.000455132 0.000240395 3 6 0.000092971 0.000760021 -0.000315303 4 6 -0.000440102 -0.000875937 -0.000000437 5 6 0.000169582 0.000413137 0.000101874 6 6 -0.000295849 -0.000279155 0.000172440 7 1 -0.000071456 0.000101033 0.000096671 8 1 0.000363503 0.000305655 -0.000257168 9 1 0.000280063 -0.000318584 -0.000170825 10 1 0.000099590 -0.000015726 0.000212094 11 1 -0.000041519 -0.000196178 0.000204447 12 1 -0.000014152 -0.000030788 -0.000016516 13 1 -0.000107732 0.000084035 0.000019135 14 1 0.000131285 0.000035999 0.000075605 15 1 0.000022054 0.000049940 0.000005418 16 1 -0.000008572 -0.000097652 0.000058205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875937 RMS 0.000274121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000771351 RMS 0.000160826 Search for a saddle point. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 26 29 30 31 32 33 34 35 36 37 38 39 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 0 0 0 0 Eigenvalues --- -0.20314 0.00274 0.00874 0.01340 0.01793 Eigenvalues --- 0.02192 0.02546 0.03706 0.04239 0.04475 Eigenvalues --- 0.04946 0.05299 0.05415 0.06020 0.06097 Eigenvalues --- 0.06297 0.06731 0.07061 0.07470 0.07739 Eigenvalues --- 0.07761 0.09073 0.10697 0.11392 0.15064 Eigenvalues --- 0.17341 0.17964 0.23845 0.28210 0.33700 Eigenvalues --- 0.35028 0.35148 0.35229 0.35490 0.35769 Eigenvalues --- 0.35778 0.35937 0.35973 0.37566 0.40912 Eigenvalues --- 0.45587 0.478731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56669 -0.55053 0.23875 -0.23554 -0.23092 R12 D9 D1 D27 D25 1 0.22606 0.11965 0.10897 -0.10211 -0.09841 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05284 0.23875 0.00017 -0.20314 2 R2 0.00410 -0.00226 -0.00001 0.00274 3 R3 0.00301 -0.00312 -0.00017 0.00874 4 R4 -0.05324 -0.23554 0.00034 0.01340 5 R5 0.00000 0.00349 -0.00009 0.01793 6 R6 0.58263 0.56669 -0.00025 0.02192 7 R7 -0.00409 0.00212 0.00014 0.02546 8 R8 -0.00300 0.00258 0.00005 0.03706 9 R9 -0.05295 -0.23092 -0.00009 0.04239 10 R10 -0.00300 0.00255 -0.00007 0.04475 11 R11 -0.00409 0.00150 0.00004 0.04946 12 R12 0.05338 0.22606 0.00002 0.05299 13 R13 0.00000 -0.00226 -0.00001 0.05415 14 R14 0.00301 -0.00338 0.00007 0.06020 15 R15 0.00410 -0.00151 0.00001 0.06097 16 R16 -0.58248 -0.55053 -0.00005 0.06297 17 A1 -0.03733 -0.04012 0.00002 0.06731 18 A2 -0.00769 -0.03191 0.00006 0.07061 19 A3 -0.02709 0.00344 -0.00006 0.07470 20 A4 -0.00066 -0.00583 -0.00014 0.07739 21 A5 -0.00639 0.00472 -0.00020 0.07761 22 A6 0.00702 0.00991 0.00008 0.09073 23 A7 -0.10929 -0.09578 -0.00018 0.10697 24 A8 0.05235 0.04017 0.00006 0.11392 25 A9 0.02295 0.02740 0.00037 0.15064 26 A10 -0.05154 -0.00058 0.00018 0.17341 27 A11 -0.00948 -0.03016 0.00061 0.17964 28 A12 0.01363 -0.00203 0.00068 0.23845 29 A13 -0.11045 -0.07853 0.00001 0.28210 30 A14 0.00931 -0.04333 -0.00004 0.33700 31 A15 -0.03369 -0.01151 0.00000 0.35028 32 A16 0.00743 0.02229 0.00001 0.35148 33 A17 0.03736 0.04907 0.00000 0.35229 34 A18 0.02700 -0.00348 -0.00003 0.35490 35 A19 0.00068 0.00173 0.00004 0.35769 36 A20 0.00635 0.00414 0.00000 0.35778 37 A21 -0.00697 -0.00458 0.00003 0.35937 38 A22 -0.02280 -0.02958 0.00004 0.35973 39 A23 -0.05222 -0.04306 -0.00067 0.37566 40 A24 -0.01343 0.00323 0.00036 0.40912 41 A25 0.11022 0.09692 -0.00025 0.45587 42 A26 0.03350 0.00908 -0.00048 0.47873 43 A27 -0.00900 0.02547 0.000001000.00000 44 A28 0.10930 0.08318 0.000001000.00000 45 A29 0.00912 0.03048 0.000001000.00000 46 A30 0.05174 0.02166 0.000001000.00000 47 D1 0.15698 0.10897 0.000001000.00000 48 D2 0.15559 0.08124 0.000001000.00000 49 D3 0.00295 -0.02879 0.000001000.00000 50 D4 0.00155 -0.05652 0.000001000.00000 51 D5 0.05586 0.04394 0.000001000.00000 52 D6 0.17216 0.09299 0.000001000.00000 53 D7 -0.01272 -0.03967 0.000001000.00000 54 D8 0.05442 0.07060 0.000001000.00000 55 D9 0.17073 0.11965 0.000001000.00000 56 D10 -0.01416 -0.01302 0.000001000.00000 57 D11 0.00008 0.01016 0.000001000.00000 58 D12 -0.00830 0.00731 0.000001000.00000 59 D13 0.01738 -0.00765 0.000001000.00000 60 D14 -0.00767 0.01598 0.000001000.00000 61 D15 -0.01605 0.01313 0.000001000.00000 62 D16 0.00963 -0.00183 0.000001000.00000 63 D17 -0.00226 0.00693 0.000001000.00000 64 D18 -0.01064 0.00409 0.000001000.00000 65 D19 0.01504 -0.01088 0.000001000.00000 66 D20 -0.05502 -0.04956 0.000001000.00000 67 D21 -0.05375 -0.05235 0.000001000.00000 68 D22 -0.00265 0.04138 0.000001000.00000 69 D23 -0.00137 0.03859 0.000001000.00000 70 D24 -0.15675 -0.09563 0.000001000.00000 71 D25 -0.15547 -0.09841 0.000001000.00000 72 D26 0.01282 0.03902 0.000001000.00000 73 D27 -0.17225 -0.10211 0.000001000.00000 74 D28 0.01434 0.04363 0.000001000.00000 75 D29 -0.17073 -0.09750 0.000001000.00000 76 D30 0.05536 0.04853 0.000001000.00000 77 D31 0.05396 0.02080 0.000001000.00000 78 D32 0.00007 0.00025 0.000001000.00000 79 D33 0.00231 0.00777 0.000001000.00000 80 D34 0.00770 -0.00508 0.000001000.00000 81 D35 -0.01723 0.00175 0.000001000.00000 82 D36 -0.01500 0.00927 0.000001000.00000 83 D37 -0.00961 -0.00358 0.000001000.00000 84 D38 0.00846 -0.00879 0.000001000.00000 85 D39 0.01069 -0.00126 0.000001000.00000 86 D40 0.01608 -0.01412 0.000001000.00000 87 D41 -0.05597 -0.03726 0.000001000.00000 88 D42 -0.05446 -0.03265 0.000001000.00000 RFO step: Lambda0=1.458160950D-07 Lambda=-2.53143977D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00288692 RMS(Int)= 0.00000818 Iteration 2 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61173 0.00003 0.00000 -0.00037 -0.00037 2.61137 R2 2.02954 0.00001 0.00000 -0.00004 -0.00004 2.02950 R3 2.03029 0.00001 0.00000 -0.00016 -0.00016 2.03013 R4 2.61088 0.00002 0.00000 0.00049 0.00049 2.61137 R5 2.03466 -0.00023 0.00000 -0.00002 -0.00002 2.03465 R6 4.02708 0.00077 0.00000 0.00949 0.00950 4.03657 R7 2.02934 0.00006 0.00000 0.00013 0.00013 2.02947 R8 2.03008 0.00008 0.00000 0.00000 0.00000 2.03009 R9 2.61207 -0.00041 0.00000 -0.00119 -0.00119 2.61088 R10 2.03019 0.00000 0.00000 -0.00011 -0.00011 2.03009 R11 2.02946 0.00002 0.00000 -0.00010 -0.00010 2.02936 R12 2.61187 -0.00028 0.00000 -0.00160 -0.00160 2.61026 R13 2.03511 -0.00039 0.00000 -0.00066 -0.00066 2.03444 R14 2.03019 -0.00001 0.00000 -0.00008 -0.00008 2.03011 R15 2.02953 0.00002 0.00000 -0.00012 -0.00012 2.02941 R16 4.02477 0.00068 0.00000 0.01215 0.01215 4.03691 A1 2.08879 -0.00009 0.00000 -0.00060 -0.00060 2.08819 A2 2.07200 0.00004 0.00000 0.00168 0.00168 2.07367 A3 1.99993 0.00004 0.00000 0.00146 0.00146 2.00139 A4 2.11944 0.00016 0.00000 0.00080 0.00079 2.12023 A5 2.04918 0.00003 0.00000 0.00242 0.00240 2.05158 A6 2.05066 -0.00015 0.00000 0.00063 0.00061 2.05126 A7 1.80629 -0.00012 0.00000 -0.00186 -0.00185 1.80444 A8 2.08947 -0.00007 0.00000 -0.00072 -0.00072 2.08874 A9 2.07133 0.00009 0.00000 0.00180 0.00180 2.07313 A10 1.76206 0.00021 0.00000 0.00100 0.00100 1.76306 A11 1.59962 -0.00010 0.00000 -0.00305 -0.00304 1.59658 A12 2.00103 -0.00001 0.00000 0.00099 0.00099 2.00202 A13 1.80577 0.00011 0.00000 -0.00144 -0.00144 1.80433 A14 1.59818 -0.00012 0.00000 -0.00135 -0.00135 1.59683 A15 1.76405 0.00008 0.00000 -0.00132 -0.00132 1.76273 A16 2.07335 0.00007 0.00000 -0.00014 -0.00015 2.07320 A17 2.08738 -0.00011 0.00000 0.00166 0.00166 2.08904 A18 2.00118 0.00000 0.00000 0.00055 0.00055 2.00173 A19 2.12221 0.00019 0.00000 -0.00001 -0.00002 2.12219 A20 2.04846 0.00001 0.00000 0.00137 0.00137 2.04984 A21 2.04942 -0.00016 0.00000 -0.00044 -0.00044 2.04898 A22 2.07533 -0.00010 0.00000 -0.00018 -0.00019 2.07514 A23 2.08782 -0.00012 0.00000 0.00160 0.00160 2.08942 A24 1.99980 0.00009 0.00000 0.00075 0.00075 2.00055 A25 1.80648 -0.00002 0.00000 -0.00147 -0.00147 1.80501 A26 1.76373 0.00012 0.00000 0.00017 0.00017 1.76391 A27 1.59991 -0.00009 0.00000 -0.00351 -0.00351 1.59640 A28 1.80644 0.00002 0.00000 -0.00276 -0.00276 1.80368 A29 1.59879 -0.00002 0.00000 -0.00129 -0.00129 1.59750 A30 1.76069 0.00025 0.00000 -0.00019 -0.00019 1.76050 D1 3.07111 0.00000 0.00000 0.00156 0.00156 3.07267 D2 0.31544 -0.00009 0.00000 -0.00975 -0.00975 0.30569 D3 -0.60932 0.00001 0.00000 0.00715 0.00716 -0.60216 D4 2.91820 -0.00008 0.00000 -0.00415 -0.00416 2.91404 D5 -1.13166 0.00015 0.00000 -0.00132 -0.00132 -1.13298 D6 -3.07294 0.00001 0.00000 -0.00091 -0.00091 -3.07385 D7 0.60493 0.00000 0.00000 -0.00544 -0.00544 0.59949 D8 1.62370 0.00028 0.00000 0.01038 0.01037 1.63407 D9 -0.31758 0.00014 0.00000 0.01078 0.01078 -0.30680 D10 -2.92290 0.00013 0.00000 0.00626 0.00625 -2.91665 D11 0.00603 -0.00003 0.00000 -0.00247 -0.00246 0.00356 D12 2.10275 0.00002 0.00000 -0.00325 -0.00325 2.09950 D13 -2.16442 0.00001 0.00000 -0.00316 -0.00316 -2.16758 D14 2.17814 -0.00007 0.00000 -0.00358 -0.00358 2.17456 D15 -2.00832 -0.00001 0.00000 -0.00437 -0.00437 -2.01268 D16 0.00769 -0.00003 0.00000 -0.00427 -0.00427 0.00342 D17 -2.08911 -0.00008 0.00000 -0.00313 -0.00313 -2.09224 D18 0.00762 -0.00002 0.00000 -0.00392 -0.00392 0.00370 D19 2.02363 -0.00004 0.00000 -0.00382 -0.00383 2.01981 D20 1.12405 -0.00004 0.00000 0.00635 0.00636 1.13041 D21 -1.63370 -0.00011 0.00000 0.00375 0.00375 -1.62995 D22 -0.61119 0.00001 0.00000 0.00887 0.00887 -0.60232 D23 2.91424 -0.00006 0.00000 0.00627 0.00627 2.92051 D24 3.06644 0.00008 0.00000 0.00449 0.00449 3.07093 D25 0.30869 0.00001 0.00000 0.00189 0.00189 0.31058 D26 0.60884 0.00005 0.00000 -0.00778 -0.00778 0.60105 D27 -3.06709 -0.00018 0.00000 -0.00312 -0.00312 -3.07021 D28 -2.91680 0.00016 0.00000 -0.00480 -0.00480 -2.92160 D29 -0.30954 -0.00008 0.00000 -0.00014 -0.00014 -0.30968 D30 1.12794 -0.00009 0.00000 0.00267 0.00267 1.13061 D31 -1.62773 -0.00018 0.00000 -0.00864 -0.00864 -1.63637 D32 0.00187 -0.00003 0.00000 -0.00014 -0.00014 0.00173 D33 -2.09721 0.00008 0.00000 0.00090 0.00090 -2.09631 D34 2.17165 -0.00004 0.00000 0.00045 0.00045 2.17210 D35 -2.17028 0.00002 0.00000 0.00104 0.00104 -2.16924 D36 2.01383 0.00013 0.00000 0.00208 0.00208 2.01591 D37 -0.00050 0.00001 0.00000 0.00163 0.00163 0.00114 D38 2.09782 -0.00002 0.00000 0.00033 0.00033 2.09815 D39 -0.00127 0.00009 0.00000 0.00137 0.00137 0.00011 D40 -2.01559 -0.00003 0.00000 0.00092 0.00092 -2.01467 D41 -1.12819 0.00009 0.00000 -0.00454 -0.00454 -1.13273 D42 1.62936 0.00020 0.00000 -0.00156 -0.00156 1.62780 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.012789 0.001800 NO RMS Displacement 0.002888 0.001200 NO Predicted change in Energy=-1.259665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097442 -0.568932 0.216463 2 6 0 0.081899 0.350956 1.231955 3 6 0 1.181871 0.298946 2.066789 4 6 0 0.922347 -1.545515 3.112434 5 6 0 -0.252672 -2.048087 2.587434 6 6 0 -0.353153 -2.415496 1.259699 7 1 0 -0.993913 -0.540061 -0.374218 8 1 0 -0.788154 0.876291 1.587330 9 1 0 -1.166552 -1.820441 3.108995 10 1 0 0.504080 -2.842418 0.772890 11 1 0 -1.298539 -2.740503 0.867381 12 1 0 0.766484 -0.947340 -0.297889 13 1 0 1.261194 0.989534 2.885423 14 1 0 2.121932 -0.029682 1.663855 15 1 0 1.857517 -1.920676 2.739905 16 1 0 0.948274 -1.208539 4.131758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381875 0.000000 3 C 2.411132 1.381880 0.000000 4 C 3.221852 2.799849 2.136062 0.000000 5 C 2.798839 2.775728 2.799562 1.381620 0.000000 6 C 2.136242 2.800588 3.221163 2.411721 1.381292 7 H 1.073964 2.128632 3.375868 4.103624 3.405138 8 H 2.108324 1.076690 2.108129 3.334202 3.136708 9 H 3.328064 3.129995 3.330628 2.106916 1.076581 10 H 2.416646 3.253707 3.464353 2.707466 2.120425 11 H 2.565551 3.405237 4.102349 3.376477 2.128817 12 H 1.074299 2.120060 2.705084 3.465893 3.251986 13 H 3.376100 2.128961 1.073948 2.567649 3.407011 14 H 2.703951 2.119706 1.074275 2.415602 3.250492 15 H 3.466530 3.253773 2.415845 1.074275 2.119522 16 H 4.102701 3.404627 2.567329 1.073893 2.128861 6 7 8 9 10 6 C 0.000000 7 H 2.568563 0.000000 8 H 3.336530 2.428180 0.000000 9 H 2.106088 3.715098 3.119457 0.000000 10 H 1.074288 2.976691 4.020196 3.048415 0.000000 11 H 1.073917 2.544859 3.722905 2.426679 1.807969 12 H 2.415606 1.808508 3.049030 4.013203 2.192429 13 H 4.104062 4.248579 2.428518 3.720201 4.440705 14 H 3.461430 3.758020 3.048810 4.013648 3.364928 15 H 2.706089 4.442354 4.018835 3.048157 2.559402 16 H 3.376268 4.952048 3.719653 2.427541 3.761497 11 12 13 14 15 11 H 0.000000 12 H 2.972812 0.000000 13 H 4.953574 3.758948 0.000000 14 H 4.436501 2.554951 1.808839 0.000000 15 H 3.760206 3.371339 2.974239 2.191725 0.000000 16 H 4.248675 4.441064 2.546134 2.976193 1.808623 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 1.067806 -1.205631 0.178061 2 6 0 1.388087 0.000581 -0.415278 3 6 0 1.067547 1.205500 0.180555 4 6 0 -1.068512 1.206105 0.177163 5 6 0 -1.387641 -0.000555 -0.415291 6 6 0 -1.068435 -1.205614 0.179608 7 1 0 1.273531 -2.123631 -0.339966 8 1 0 1.563723 0.001871 -1.477546 9 1 0 -1.555732 -0.002173 -1.478668 10 1 0 -1.096345 -1.279139 1.251013 11 1 0 -1.271327 -2.124764 -0.337399 12 1 0 1.096084 -1.279275 1.249460 13 1 0 1.273839 2.124945 -0.334644 14 1 0 1.093558 1.275673 1.252219 15 1 0 -1.098159 1.280261 1.248465 16 1 0 -1.272284 2.123909 -0.341836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366856 3.7687150 2.3858402 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 228.9610917059 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) = -231.602792837 A.U. after 14 cycles Convg = 0.8136D-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 -0.000207711 0.000542973 0.000042681 2 6 0.000506441 -0.000123489 -0.000288690 3 6 -0.000405211 0.000258891 -0.000040016 4 6 -0.000010498 -0.000145975 0.000049085 5 6 -0.000037628 0.000168609 0.000061327 6 6 -0.000221384 -0.000160810 -0.000280578 7 1 -0.000003200 0.000012002 0.000001883 8 1 0.000248955 -0.000117731 -0.000144146 9 1 0.000155385 -0.000334293 0.000119169 10 1 0.000053838 -0.000049542 0.000138606 11 1 -0.000068949 -0.000091000 0.000194184 12 1 -0.000017654 0.000028904 0.000012036 13 1 0.000003613 0.000035491 -0.000039200 14 1 0.000030614 0.000102116 0.000021018 15 1 0.000040525 -0.000057249 0.000110805 16 1 -0.000067137 -0.000068896 0.000041836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542973 RMS 0.000177071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000468365 RMS 0.000125607 Search for a saddle point. Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 26 28 29 30 31 32 33 34 35 36 37 38 39 40 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 0 0 0 0 0 Eigenvalues --- -0.20316 0.00244 0.00907 0.01564 0.01753 Eigenvalues --- 0.02277 0.02593 0.03706 0.04213 0.04461 Eigenvalues --- 0.04944 0.05289 0.05416 0.06015 0.06097 Eigenvalues --- 0.06301 0.06732 0.07061 0.07461 0.07707 Eigenvalues --- 0.07748 0.09074 0.10728 0.11418 0.15055 Eigenvalues --- 0.17335 0.17718 0.23315 0.28217 0.33704 Eigenvalues --- 0.35028 0.35148 0.35229 0.35490 0.35769 Eigenvalues --- 0.35778 0.35937 0.35974 0.37369 0.40981 Eigenvalues --- 0.45551 0.477811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56429 -0.55278 0.23902 -0.23558 -0.23075 R12 D9 D1 D27 D25 1 0.22619 0.12037 0.10849 -0.10183 -0.09937 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05292 0.23902 -0.00001 -0.20316 2 R2 0.00409 -0.00225 -0.00007 0.00244 3 R3 0.00300 -0.00310 -0.00003 0.00907 4 R4 -0.05333 -0.23558 0.00010 0.01564 5 R5 0.00000 0.00376 -0.00006 0.01753 6 R6 0.58242 0.56429 -0.00009 0.02277 7 R7 -0.00410 0.00210 0.00000 0.02593 8 R8 -0.00301 0.00255 -0.00001 0.03706 9 R9 -0.05294 -0.23075 -0.00007 0.04213 10 R10 -0.00301 0.00254 -0.00004 0.04461 11 R11 -0.00410 0.00147 0.00001 0.04944 12 R12 0.05332 0.22619 0.00001 0.05289 13 R13 0.00000 -0.00199 -0.00004 0.05416 14 R14 0.00300 -0.00339 0.00007 0.06015 15 R15 0.00409 -0.00150 0.00003 0.06097 16 R16 -0.58256 -0.55278 0.00000 0.06301 17 A1 -0.03724 -0.04005 -0.00001 0.06732 18 A2 -0.00725 -0.03144 0.00000 0.07061 19 A3 -0.02689 0.00349 0.00000 0.07461 20 A4 -0.00056 -0.00629 0.00014 0.07707 21 A5 -0.00654 0.00471 -0.00003 0.07748 22 A6 0.00704 0.01034 0.00003 0.09074 23 A7 -0.10922 -0.09591 0.00010 0.10728 24 A8 0.05219 0.04024 0.00001 0.11418 25 A9 0.02255 0.02707 0.00012 0.15055 26 A10 -0.05159 -0.00084 0.00013 0.17335 27 A11 -0.00944 -0.02997 0.00038 0.17718 28 A12 0.01340 -0.00220 0.00077 0.23315 29 A13 -0.11034 -0.07844 0.00003 0.28217 30 A14 0.00911 -0.04314 0.00007 0.33704 31 A15 -0.03351 -0.01128 0.00000 0.35028 32 A16 0.00721 0.02144 0.00001 0.35148 33 A17 0.03709 0.04931 0.00000 0.35229 34 A18 0.02687 -0.00371 0.00000 0.35490 35 A19 0.00055 0.00076 -0.00001 0.35769 36 A20 0.00649 0.00486 0.00001 0.35778 37 A21 -0.00700 -0.00401 0.00000 0.35937 38 A22 -0.02251 -0.02905 -0.00001 0.35974 39 A23 -0.05185 -0.04267 -0.00051 0.37369 40 A24 -0.01325 0.00310 -0.00040 0.40981 41 A25 0.11043 0.09708 -0.00023 0.45551 42 A26 0.03352 0.00836 -0.00027 0.47781 43 A27 -0.00920 0.02625 0.000001000.00000 44 A28 0.10928 0.08347 0.000001000.00000 45 A29 0.00915 0.03064 0.000001000.00000 46 A30 0.05154 0.02077 0.000001000.00000 47 D1 0.15687 0.10849 0.000001000.00000 48 D2 0.15559 0.07997 0.000001000.00000 49 D3 0.00268 -0.02976 0.000001000.00000 50 D4 0.00140 -0.05828 0.000001000.00000 51 D5 0.05608 0.04365 0.000001000.00000 52 D6 0.17232 0.09301 0.000001000.00000 53 D7 -0.01271 -0.04010 0.000001000.00000 54 D8 0.05457 0.07101 0.000001000.00000 55 D9 0.17082 0.12037 0.000001000.00000 56 D10 -0.01421 -0.01274 0.000001000.00000 57 D11 0.00014 0.01013 0.000001000.00000 58 D12 -0.00824 0.00678 0.000001000.00000 59 D13 0.01732 -0.00822 0.000001000.00000 60 D14 -0.00763 0.01590 0.000001000.00000 61 D15 -0.01600 0.01255 0.000001000.00000 62 D16 0.00956 -0.00246 0.000001000.00000 63 D17 -0.00231 0.00670 0.000001000.00000 64 D18 -0.01068 0.00335 0.000001000.00000 65 D19 0.01488 -0.01165 0.000001000.00000 66 D20 -0.05532 -0.04970 0.000001000.00000 67 D21 -0.05395 -0.05359 0.000001000.00000 68 D22 -0.00282 0.04117 0.000001000.00000 69 D23 -0.00145 0.03728 0.000001000.00000 70 D24 -0.15706 -0.09548 0.000001000.00000 71 D25 -0.15569 -0.09937 0.000001000.00000 72 D26 0.01292 0.03925 0.000001000.00000 73 D27 -0.17229 -0.10183 0.000001000.00000 74 D28 0.01435 0.04498 0.000001000.00000 75 D29 -0.17085 -0.09609 0.000001000.00000 76 D30 0.05519 0.04890 0.000001000.00000 77 D31 0.05392 0.02038 0.000001000.00000 78 D32 0.00000 0.00029 0.000001000.00000 79 D33 0.00232 0.00755 0.000001000.00000 80 D34 0.00762 -0.00504 0.000001000.00000 81 D35 -0.01729 0.00209 0.000001000.00000 82 D36 -0.01497 0.00935 0.000001000.00000 83 D37 -0.00967 -0.00325 0.000001000.00000 84 D38 0.00833 -0.00852 0.000001000.00000 85 D39 0.01065 -0.00126 0.000001000.00000 86 D40 0.01595 -0.01385 0.000001000.00000 87 D41 -0.05590 -0.03753 0.000001000.00000 88 D42 -0.05447 -0.03179 0.000001000.00000 RFO step: Lambda0=4.897192513D-10 Lambda=-8.77490731D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00378746 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61137 -0.00026 0.00000 -0.00071 -0.00071 2.61065 R2 2.02950 0.00000 0.00000 -0.00010 -0.00010 2.02939 R3 2.03013 -0.00003 0.00000 -0.00012 -0.00012 2.03001 R4 2.61137 -0.00023 0.00000 -0.00060 -0.00060 2.61077 R5 2.03465 -0.00031 0.00000 -0.00045 -0.00045 2.03420 R6 4.03657 0.00040 0.00000 0.00411 0.00411 4.04068 R7 2.02947 -0.00001 0.00000 -0.00005 -0.00005 2.02942 R8 2.03009 -0.00001 0.00000 -0.00009 -0.00009 2.02999 R9 2.61088 0.00001 0.00000 0.00002 0.00002 2.61090 R10 2.03009 0.00002 0.00000 0.00003 0.00003 2.03012 R11 2.02936 0.00002 0.00000 0.00001 0.00001 2.02937 R12 2.61026 0.00013 0.00000 0.00061 0.00061 2.61087 R13 2.03444 -0.00014 0.00000 -0.00004 -0.00004 2.03440 R14 2.03011 0.00000 0.00000 -0.00010 -0.00010 2.03001 R15 2.02941 0.00002 0.00000 0.00000 0.00000 2.02941 R16 4.03691 0.00047 0.00000 0.00493 0.00493 4.04184 A1 2.08819 0.00001 0.00000 0.00057 0.00057 2.08876 A2 2.07367 -0.00003 0.00000 -0.00008 -0.00008 2.07359 A3 2.00139 0.00001 0.00000 0.00062 0.00062 2.00201 A4 2.12023 0.00038 0.00000 0.00195 0.00195 2.12218 A5 2.05158 -0.00022 0.00000 -0.00109 -0.00109 2.05049 A6 2.05126 -0.00017 0.00000 -0.00023 -0.00023 2.05103 A7 1.80444 0.00003 0.00000 -0.00001 -0.00002 1.80442 A8 2.08874 0.00000 0.00000 -0.00063 -0.00063 2.08812 A9 2.07313 -0.00002 0.00000 0.00077 0.00077 2.07390 A10 1.76306 0.00008 0.00000 0.00057 0.00057 1.76364 A11 1.59658 -0.00003 0.00000 -0.00055 -0.00055 1.59603 A12 2.00202 -0.00002 0.00000 -0.00012 -0.00012 2.00190 A13 1.80433 -0.00003 0.00000 -0.00093 -0.00093 1.80340 A14 1.59683 -0.00005 0.00000 0.00043 0.00043 1.59726 A15 1.76273 0.00018 0.00000 -0.00053 -0.00052 1.76221 A16 2.07320 0.00010 0.00000 0.00023 0.00024 2.07344 A17 2.08904 -0.00013 0.00000 0.00039 0.00039 2.08943 A18 2.00173 -0.00001 0.00000 -0.00008 -0.00008 2.00165 A19 2.12219 0.00020 0.00000 0.00047 0.00046 2.12266 A20 2.04984 -0.00013 0.00000 -0.00017 -0.00017 2.04967 A21 2.04898 -0.00004 0.00000 0.00082 0.00082 2.04980 A22 2.07514 -0.00004 0.00000 -0.00014 -0.00014 2.07500 A23 2.08942 -0.00013 0.00000 -0.00081 -0.00081 2.08861 A24 2.00055 0.00008 0.00000 0.00080 0.00080 2.00135 A25 1.80501 -0.00002 0.00000 -0.00128 -0.00129 1.80372 A26 1.76391 0.00007 0.00000 0.00008 0.00009 1.76399 A27 1.59640 -0.00005 0.00000 -0.00096 -0.00096 1.59544 A28 1.80368 -0.00002 0.00000 -0.00003 -0.00003 1.80365 A29 1.59750 -0.00003 0.00000 -0.00215 -0.00215 1.59535 A30 1.76050 0.00024 0.00000 0.00249 0.00249 1.76300 D1 3.07267 -0.00005 0.00000 0.00226 0.00226 3.07494 D2 0.30569 0.00001 0.00000 0.00045 0.00045 0.30614 D3 -0.60216 -0.00006 0.00000 0.00472 0.00472 -0.59744 D4 2.91404 -0.00001 0.00000 0.00291 0.00291 2.91695 D5 -1.13298 0.00014 0.00000 0.00233 0.00233 -1.13064 D6 -3.07385 0.00002 0.00000 0.00193 0.00193 -3.07192 D7 0.59949 0.00012 0.00000 0.00192 0.00192 0.60142 D8 1.63407 0.00007 0.00000 0.00397 0.00397 1.63805 D9 -0.30680 -0.00005 0.00000 0.00357 0.00357 -0.30323 D10 -2.91665 0.00005 0.00000 0.00357 0.00356 -2.91308 D11 0.00356 -0.00012 0.00000 -0.00651 -0.00651 -0.00295 D12 2.09950 -0.00003 0.00000 -0.00630 -0.00630 2.09320 D13 -2.16758 -0.00003 0.00000 -0.00635 -0.00635 -2.17393 D14 2.17456 -0.00007 0.00000 -0.00697 -0.00697 2.16759 D15 -2.01268 0.00002 0.00000 -0.00676 -0.00676 -2.01944 D16 0.00342 0.00002 0.00000 -0.00681 -0.00681 -0.00339 D17 -2.09224 -0.00009 0.00000 -0.00715 -0.00715 -2.09939 D18 0.00370 0.00000 0.00000 -0.00694 -0.00694 -0.00324 D19 2.01981 0.00000 0.00000 -0.00699 -0.00699 2.01282 D20 1.13041 -0.00014 0.00000 0.00346 0.00346 1.13387 D21 -1.62995 -0.00019 0.00000 0.00001 0.00001 -1.62993 D22 -0.60232 -0.00010 0.00000 0.00343 0.00343 -0.59890 D23 2.92051 -0.00015 0.00000 -0.00002 -0.00002 2.92049 D24 3.07093 0.00000 0.00000 0.00234 0.00234 3.07327 D25 0.31058 -0.00005 0.00000 -0.00111 -0.00111 0.30947 D26 0.60105 0.00010 0.00000 -0.00078 -0.00078 0.60027 D27 -3.07021 -0.00006 0.00000 -0.00086 -0.00086 -3.07107 D28 -2.92160 0.00013 0.00000 0.00246 0.00246 -2.91915 D29 -0.30968 -0.00003 0.00000 0.00239 0.00239 -0.30729 D30 1.13061 -0.00014 0.00000 0.00279 0.00279 1.13340 D31 -1.63637 -0.00008 0.00000 0.00097 0.00097 -1.63540 D32 0.00173 0.00004 0.00000 -0.00493 -0.00493 -0.00320 D33 -2.09631 0.00009 0.00000 -0.00416 -0.00416 -2.10047 D34 2.17210 -0.00001 0.00000 -0.00479 -0.00479 2.16731 D35 -2.16924 0.00000 0.00000 -0.00509 -0.00509 -2.17432 D36 2.01591 0.00005 0.00000 -0.00431 -0.00431 2.01160 D37 0.00114 -0.00005 0.00000 -0.00495 -0.00495 -0.00381 D38 2.09815 0.00000 0.00000 -0.00551 -0.00551 2.09263 D39 0.00011 0.00005 0.00000 -0.00474 -0.00474 -0.00463 D40 -2.01467 -0.00005 0.00000 -0.00537 -0.00537 -2.02004 D41 -1.13273 0.00016 0.00000 0.00184 0.00184 -1.13089 D42 1.62780 0.00019 0.00000 0.00508 0.00508 1.63288 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.011761 0.001800 NO RMS Displacement 0.003788 0.001200 NO Predicted change in Energy=-4.393304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095026 -0.568480 0.214761 2 6 0 0.082444 0.350730 1.230681 3 6 0 1.180330 0.301222 2.067883 4 6 0 0.924180 -1.547467 3.111336 5 6 0 -0.252565 -2.048022 2.588251 6 6 0 -0.356377 -2.415829 1.260548 7 1 0 -0.989650 -0.539090 -0.378589 8 1 0 -0.788588 0.875802 1.583315 9 1 0 -1.164760 -1.821214 3.113072 10 1 0 0.499335 -2.843891 0.772179 11 1 0 -1.303340 -2.739790 0.871180 12 1 0 0.770051 -0.949236 -0.295773 13 1 0 1.254971 0.991408 2.887259 14 1 0 2.122667 -0.023934 1.667591 15 1 0 1.858255 -1.921979 2.735369 16 1 0 0.953246 -1.212192 4.131140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381498 0.000000 3 C 2.411841 1.381562 0.000000 4 C 3.222941 2.801524 2.138237 0.000000 5 C 2.801306 2.776552 2.800522 1.381631 0.000000 6 C 2.138849 2.801305 3.224225 2.412322 1.381613 7 H 1.073909 2.128595 3.376413 4.105990 3.409151 8 H 2.107111 1.076451 2.107507 3.337762 3.137828 9 H 3.333748 3.133090 3.331156 2.106802 1.076559 10 H 2.416914 3.254171 3.469055 2.707926 2.120584 11 H 2.570116 3.406017 4.104688 3.376652 2.128615 12 H 1.074234 2.119618 2.705336 3.462662 3.251256 13 H 3.376091 2.128271 1.073920 2.570120 3.405907 14 H 2.706549 2.119853 1.074225 2.417007 3.253655 15 H 3.464207 3.253121 2.418211 1.074293 2.119692 16 H 4.105030 3.407886 2.568856 1.073897 2.129109 6 7 8 9 10 6 C 0.000000 7 H 2.570983 0.000000 8 H 3.335539 2.427223 0.000000 9 H 2.106869 3.723735 3.123388 0.000000 10 H 1.074236 2.975475 4.019054 3.048747 0.000000 11 H 1.073917 2.550177 3.720834 2.426739 1.808390 12 H 2.416996 1.808764 3.048129 4.015477 2.191694 13 H 4.105106 4.248119 2.426884 3.717113 4.444555 14 H 3.468790 3.760154 3.048283 4.015819 3.374778 15 H 2.706211 4.440685 4.020022 3.048185 2.559434 16 H 3.377004 4.956367 3.726274 2.427617 3.761795 11 12 13 14 15 11 H 0.000000 12 H 2.977719 0.000000 13 H 4.952915 3.759380 0.000000 14 H 4.443834 2.557450 1.808703 0.000000 15 H 3.760279 3.364259 2.979067 2.193772 0.000000 16 H 4.248891 4.438498 2.548358 2.974656 1.808595 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 1.068027 -1.206495 0.180357 2 6 0 1.388354 -0.001575 -0.414702 3 6 0 1.070000 1.205343 0.177508 4 6 0 -1.068235 1.206745 0.180000 5 6 0 -1.388196 0.001643 -0.415197 6 6 0 -1.070819 -1.205574 0.177045 7 1 0 1.274616 -2.125641 -0.335175 8 1 0 1.564655 -0.003283 -1.476615 9 1 0 -1.558726 0.003197 -1.478163 10 1 0 -1.098884 -1.281387 1.248234 11 1 0 -1.275549 -2.122753 -0.342730 12 1 0 1.092804 -1.277371 1.251964 13 1 0 1.275809 2.122473 -0.341935 14 1 0 1.098400 1.280071 1.248754 15 1 0 -1.095369 1.278042 1.251581 16 1 0 -1.272540 2.126132 -0.335986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354568 3.7639010 2.3832749 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 228.8970751660 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) = -231.602798126 A.U. after 11 cycles Convg = 0.3701D-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 -0.000049457 0.000294106 0.000103668 2 6 0.000176257 0.000051112 -0.000399459 3 6 -0.000135586 0.000047479 0.000125563 4 6 -0.000078634 0.000019622 -0.000094586 5 6 0.000078466 -0.000022090 -0.000148065 6 6 -0.000138930 0.000018705 0.000195489 7 1 -0.000029391 -0.000022571 0.000026245 8 1 0.000097799 -0.000022167 -0.000015903 9 1 0.000117208 -0.000274814 0.000022030 10 1 0.000023660 -0.000075711 0.000105722 11 1 -0.000032729 -0.000016608 0.000066109 12 1 -0.000014800 0.000028333 -0.000083013 13 1 0.000032270 0.000043381 -0.000020934 14 1 0.000034608 0.000002774 0.000020937 15 1 0.000019063 -0.000023602 0.000072611 16 1 -0.000099803 -0.000047949 0.000023584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399459 RMS 0.000110729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000316776 RMS 0.000079612 Search for a saddle point. Step number 41 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 29 30 31 32 33 34 35 36 37 38 39 40 41 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 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.20331 0.00362 0.00910 0.01602 0.01740 Eigenvalues --- 0.02209 0.02726 0.03710 0.04168 0.04446 Eigenvalues --- 0.04951 0.05281 0.05416 0.06005 0.06100 Eigenvalues --- 0.06303 0.06731 0.07063 0.07452 0.07662 Eigenvalues --- 0.07746 0.09075 0.10735 0.11432 0.14969 Eigenvalues --- 0.17138 0.17475 0.22654 0.28216 0.33705 Eigenvalues --- 0.35028 0.35148 0.35229 0.35490 0.35769 Eigenvalues --- 0.35778 0.35937 0.35974 0.37123 0.40979 Eigenvalues --- 0.45492 0.476841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56017 -0.55719 -0.23987 0.23524 0.23025 R12 D9 D1 D27 D25 1 -0.22652 -0.11557 -0.10606 0.10120 0.10031 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05290 -0.23987 0.00016 -0.20331 2 R2 0.00409 0.00218 -0.00003 0.00362 3 R3 0.00300 0.00301 -0.00001 0.00910 4 R4 -0.05338 0.23524 0.00005 0.01602 5 R5 0.00000 -0.00427 -0.00003 0.01740 6 R6 0.58248 -0.55719 -0.00004 0.02209 7 R7 -0.00409 -0.00211 0.00009 0.02726 8 R8 -0.00301 -0.00260 -0.00002 0.03710 9 R9 -0.05288 0.23025 -0.00004 0.04168 10 R10 -0.00301 -0.00254 -0.00002 0.04446 11 R11 -0.00409 -0.00150 -0.00003 0.04951 12 R12 0.05335 -0.22652 -0.00005 0.05281 13 R13 0.00000 0.00156 -0.00004 0.05416 14 R14 0.00300 0.00334 -0.00001 0.06005 15 R15 0.00409 0.00147 0.00004 0.06100 16 R16 -0.58256 0.56017 0.00001 0.06303 17 A1 -0.03724 0.04028 -0.00002 0.06731 18 A2 -0.00699 0.03155 -0.00004 0.07063 19 A3 -0.02682 -0.00277 0.00001 0.07452 20 A4 -0.00025 0.00809 0.00006 0.07662 21 A5 -0.00668 -0.00502 -0.00002 0.07746 22 A6 0.00688 -0.01058 0.00005 0.09075 23 A7 -0.10927 0.09538 -0.00003 0.10735 24 A8 0.05214 -0.04090 -0.00002 0.11432 25 A9 0.02261 -0.02612 0.00018 0.14969 26 A10 -0.05163 0.00194 0.00030 0.17138 27 A11 -0.00935 0.02831 0.00016 0.17475 28 A12 0.01338 0.00248 0.00040 0.22654 29 A13 -0.11035 0.07732 -0.00010 0.28216 30 A14 0.00921 0.04236 -0.00001 0.33705 31 A15 -0.03356 0.01095 0.00000 0.35028 32 A16 0.00710 -0.02067 0.00001 0.35148 33 A17 0.03706 -0.04899 0.00000 0.35229 34 A18 0.02683 0.00391 -0.00001 0.35490 35 A19 0.00025 0.00080 0.00001 0.35769 36 A20 0.00665 -0.00556 0.00000 0.35778 37 A21 -0.00687 0.00376 0.00001 0.35937 38 A22 -0.02248 0.02867 0.00003 0.35974 39 A23 -0.05195 0.04250 -0.00026 0.37123 40 A24 -0.01326 -0.00220 0.00013 0.40979 41 A25 0.11042 -0.09827 -0.00014 0.45492 42 A26 0.03358 -0.00784 -0.00027 0.47684 43 A27 -0.00925 -0.02827 0.000001000.00000 44 A28 0.10927 -0.08417 0.000001000.00000 45 A29 0.00924 -0.03211 0.000001000.00000 46 A30 0.05156 -0.01922 0.000001000.00000 47 D1 0.15687 -0.10606 0.000001000.00000 48 D2 0.15561 -0.08106 0.000001000.00000 49 D3 0.00262 0.03537 0.000001000.00000 50 D4 0.00137 0.06037 0.000001000.00000 51 D5 0.05604 -0.04172 0.000001000.00000 52 D6 0.17229 -0.09170 0.000001000.00000 53 D7 -0.01275 0.04016 0.000001000.00000 54 D8 0.05453 -0.06559 0.000001000.00000 55 D9 0.17078 -0.11557 0.000001000.00000 56 D10 -0.01426 0.01629 0.000001000.00000 57 D11 0.00036 -0.01554 0.000001000.00000 58 D12 -0.00812 -0.01184 0.000001000.00000 59 D13 0.01742 0.00314 0.000001000.00000 60 D14 -0.00755 -0.02174 0.000001000.00000 61 D15 -0.01602 -0.01804 0.000001000.00000 62 D16 0.00951 -0.00307 0.000001000.00000 63 D17 -0.00221 -0.01250 0.000001000.00000 64 D18 -0.01068 -0.00879 0.000001000.00000 65 D19 0.01485 0.00618 0.000001000.00000 66 D20 -0.05517 0.05333 0.000001000.00000 67 D21 -0.05386 0.05553 0.000001000.00000 68 D22 -0.00272 -0.03623 0.000001000.00000 69 D23 -0.00141 -0.03403 0.000001000.00000 70 D24 -0.15700 0.09811 0.000001000.00000 71 D25 -0.15569 0.10031 0.000001000.00000 72 D26 0.01285 -0.04069 0.000001000.00000 73 D27 -0.17229 0.10120 0.000001000.00000 74 D28 0.01433 -0.04481 0.000001000.00000 75 D29 -0.17081 0.09708 0.000001000.00000 76 D30 0.05507 -0.04633 0.000001000.00000 77 D31 0.05382 -0.02133 0.000001000.00000 78 D32 -0.00029 -0.00410 0.000001000.00000 79 D33 0.00229 -0.01069 0.000001000.00000 80 D34 0.00761 0.00117 0.000001000.00000 81 D35 -0.01750 -0.00595 0.000001000.00000 82 D36 -0.01492 -0.01254 0.000001000.00000 83 D37 -0.00960 -0.00069 0.000001000.00000 84 D38 0.00808 0.00430 0.000001000.00000 85 D39 0.01066 -0.00229 0.000001000.00000 86 D40 0.01598 0.00956 0.000001000.00000 87 D41 -0.05598 0.03830 0.000001000.00000 88 D42 -0.05450 0.03419 0.000001000.00000 RFO step: Lambda0=1.246335322D-07 Lambda=-3.15094934D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132475 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61065 -0.00015 0.00000 -0.00014 -0.00014 2.61052 R2 2.02939 0.00001 0.00000 0.00001 0.00001 2.02941 R3 2.03001 0.00002 0.00000 0.00004 0.00004 2.03005 R4 2.61077 0.00004 0.00000 0.00008 0.00008 2.61085 R5 2.03420 -0.00010 0.00000 -0.00009 -0.00009 2.03411 R6 4.04068 0.00018 0.00000 0.00231 0.00231 4.04299 R7 2.02942 0.00001 0.00000 0.00005 0.00005 2.02947 R8 2.02999 0.00002 0.00000 0.00002 0.00002 2.03001 R9 2.61090 -0.00010 0.00000 -0.00040 -0.00040 2.61051 R10 2.03012 0.00000 0.00000 -0.00004 -0.00004 2.03008 R11 2.02937 0.00000 0.00000 0.00001 0.00001 2.02938 R12 2.61087 -0.00025 0.00000 -0.00034 -0.00034 2.61053 R13 2.03440 -0.00015 0.00000 -0.00028 -0.00028 2.03412 R14 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R15 2.02941 0.00001 0.00000 0.00001 0.00001 2.02942 R16 4.04184 0.00032 0.00000 0.00124 0.00124 4.04308 A1 2.08876 0.00001 0.00000 0.00031 0.00031 2.08907 A2 2.07359 0.00000 0.00000 0.00002 0.00002 2.07361 A3 2.00201 -0.00001 0.00000 -0.00019 -0.00019 2.00182 A4 2.12218 0.00015 0.00000 0.00064 0.00064 2.12282 A5 2.05049 -0.00005 0.00000 0.00025 0.00025 2.05074 A6 2.05103 -0.00012 0.00000 -0.00074 -0.00074 2.05029 A7 1.80442 -0.00001 0.00000 -0.00016 -0.00016 1.80426 A8 2.08812 -0.00002 0.00000 -0.00040 -0.00040 2.08772 A9 2.07390 0.00003 0.00000 0.00098 0.00098 2.07487 A10 1.76364 0.00009 0.00000 0.00079 0.00079 1.76442 A11 1.59603 -0.00006 0.00000 -0.00141 -0.00141 1.59462 A12 2.00190 -0.00002 0.00000 -0.00018 -0.00018 2.00172 A13 1.80340 0.00007 0.00000 0.00013 0.00013 1.80353 A14 1.59726 -0.00007 0.00000 -0.00094 -0.00094 1.59632 A15 1.76221 0.00009 0.00000 0.00053 0.00053 1.76274 A16 2.07344 0.00004 0.00000 0.00028 0.00028 2.07372 A17 2.08943 -0.00010 0.00000 -0.00032 -0.00032 2.08911 A18 2.00165 0.00002 0.00000 0.00018 0.00018 2.00183 A19 2.12266 0.00012 0.00000 0.00035 0.00035 2.12301 A20 2.04967 -0.00004 0.00000 0.00018 0.00018 2.04985 A21 2.04980 -0.00007 0.00000 0.00024 0.00024 2.05005 A22 2.07500 -0.00004 0.00000 -0.00039 -0.00039 2.07461 A23 2.08861 -0.00006 0.00000 -0.00013 -0.00013 2.08848 A24 2.00135 0.00004 0.00000 0.00011 0.00011 2.00145 A25 1.80372 -0.00001 0.00000 0.00008 0.00008 1.80380 A26 1.76399 0.00003 0.00000 -0.00069 -0.00069 1.76330 A27 1.59544 -0.00001 0.00000 0.00032 0.00032 1.59576 A28 1.80365 0.00004 0.00000 0.00033 0.00033 1.80398 A29 1.59535 -0.00002 0.00000 -0.00046 -0.00046 1.59489 A30 1.76300 0.00010 0.00000 0.00091 0.00091 1.76391 D1 3.07494 -0.00010 0.00000 -0.00038 -0.00038 3.07455 D2 0.30614 0.00000 0.00000 -0.00068 -0.00068 0.30546 D3 -0.59744 -0.00011 0.00000 -0.00016 -0.00016 -0.59760 D4 2.91695 -0.00002 0.00000 -0.00046 -0.00046 2.91649 D5 -1.13064 0.00013 0.00000 0.00138 0.00138 -1.12926 D6 -3.07192 0.00004 0.00000 0.00070 0.00070 -3.07122 D7 0.60142 0.00006 0.00000 -0.00007 -0.00007 0.60135 D8 1.63805 0.00005 0.00000 0.00188 0.00188 1.63993 D9 -0.30323 -0.00004 0.00000 0.00120 0.00120 -0.30203 D10 -2.91308 -0.00001 0.00000 0.00043 0.00043 -2.91265 D11 -0.00295 -0.00002 0.00000 -0.00173 -0.00173 -0.00468 D12 2.09320 0.00001 0.00000 -0.00169 -0.00169 2.09151 D13 -2.17393 0.00003 0.00000 -0.00165 -0.00165 -2.17558 D14 2.16759 -0.00001 0.00000 -0.00190 -0.00190 2.16569 D15 -2.01944 0.00002 0.00000 -0.00186 -0.00186 -2.02130 D16 -0.00339 0.00004 0.00000 -0.00182 -0.00182 -0.00521 D17 -2.09939 -0.00003 0.00000 -0.00231 -0.00231 -2.10170 D18 -0.00324 0.00000 0.00000 -0.00227 -0.00227 -0.00551 D19 2.01282 0.00002 0.00000 -0.00223 -0.00223 2.01058 D20 1.13387 -0.00011 0.00000 0.00031 0.00031 1.13418 D21 -1.62993 -0.00012 0.00000 -0.00205 -0.00205 -1.63198 D22 -0.59890 -0.00008 0.00000 0.00126 0.00126 -0.59763 D23 2.92049 -0.00009 0.00000 -0.00110 -0.00110 2.91939 D24 3.07327 0.00001 0.00000 0.00091 0.00091 3.07418 D25 0.30947 0.00000 0.00000 -0.00146 -0.00146 0.30802 D26 0.60027 0.00011 0.00000 0.00064 0.00064 0.60091 D27 -3.07107 0.00000 0.00000 -0.00019 -0.00019 -3.07125 D28 -2.91915 0.00012 0.00000 0.00300 0.00300 -2.91615 D29 -0.30729 0.00002 0.00000 0.00217 0.00217 -0.30513 D30 1.13340 -0.00013 0.00000 0.00027 0.00027 1.13367 D31 -1.63540 -0.00004 0.00000 -0.00002 -0.00002 -1.63542 D32 -0.00320 0.00001 0.00000 -0.00141 -0.00141 -0.00461 D33 -2.10047 0.00005 0.00000 -0.00093 -0.00093 -2.10139 D34 2.16731 0.00000 0.00000 -0.00104 -0.00104 2.16627 D35 -2.17432 0.00000 0.00000 -0.00149 -0.00149 -2.17581 D36 2.01160 0.00003 0.00000 -0.00100 -0.00100 2.01059 D37 -0.00381 -0.00001 0.00000 -0.00112 -0.00112 -0.00493 D38 2.09263 0.00001 0.00000 -0.00128 -0.00128 2.09135 D39 -0.00463 0.00005 0.00000 -0.00080 -0.00080 -0.00543 D40 -2.02004 0.00000 0.00000 -0.00091 -0.00091 -2.02095 D41 -1.13089 0.00012 0.00000 0.00112 0.00112 -1.12977 D42 1.63288 0.00014 0.00000 0.00347 0.00347 1.63636 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.004534 0.001800 NO RMS Displacement 0.001325 0.001200 NO Predicted change in Energy=-1.513405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094381 -0.568363 0.214264 2 6 0 0.082923 0.351160 1.229833 3 6 0 1.180159 0.302361 2.067996 4 6 0 0.924381 -1.548056 3.110982 5 6 0 -0.252479 -2.048300 2.588409 6 6 0 -0.357432 -2.415756 1.260887 7 1 0 -0.988794 -0.539415 -0.379438 8 1 0 -0.787862 0.876967 1.581841 9 1 0 -1.164123 -1.823613 3.114793 10 1 0 0.497850 -2.844349 0.772239 11 1 0 -1.304789 -2.739644 0.872405 12 1 0 0.770796 -0.949508 -0.295859 13 1 0 1.253383 0.992922 2.887219 14 1 0 2.123288 -0.022940 1.669669 15 1 0 1.858385 -1.921460 2.733793 16 1 0 0.953869 -1.213968 4.131169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381427 0.000000 3 C 2.412247 1.381602 0.000000 4 C 3.223143 2.802462 2.139459 0.000000 5 C 2.802102 2.777703 2.801587 1.381422 0.000000 6 C 2.139504 2.801910 3.225488 2.412219 1.381432 7 H 1.073915 2.128722 3.376815 4.106170 3.409841 8 H 2.107169 1.076406 2.107041 3.339278 3.139585 9 H 3.336625 3.136533 3.333348 2.106608 1.076410 10 H 2.417062 3.254664 3.470781 2.707771 2.120180 11 H 2.571517 3.406842 4.105874 3.376434 2.128376 12 H 1.074257 2.119585 2.706024 3.462428 3.251682 13 H 3.376207 2.128089 1.073947 2.571941 3.406749 14 H 2.708090 2.120494 1.074234 2.416762 3.254295 15 H 3.462975 3.252532 2.418399 1.074274 2.119663 16 H 4.105823 3.409681 2.570437 1.073902 2.128730 6 7 8 9 10 6 C 0.000000 7 H 2.570981 0.000000 8 H 3.336211 2.427576 0.000000 9 H 2.106739 3.726870 3.128041 0.000000 10 H 1.074233 2.974760 4.019540 3.048215 0.000000 11 H 1.073922 2.551073 3.721611 2.426356 1.808453 12 H 2.417899 1.808679 3.048144 4.017526 2.192203 13 H 4.105943 4.248113 2.425724 3.718736 4.446192 14 H 3.470828 3.761735 3.048334 4.017198 3.377541 15 H 2.706220 4.439447 4.020050 3.047998 2.559390 16 H 3.376732 4.957271 3.728901 2.427051 3.761450 11 12 13 14 15 11 H 0.000000 12 H 2.979510 0.000000 13 H 4.953360 3.760042 0.000000 14 H 4.446103 2.559505 1.808629 0.000000 15 H 3.760300 3.362489 2.980468 2.192467 0.000000 16 H 4.248383 4.438697 2.550978 2.974067 1.808688 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 -1.066373 1.208179 0.180878 2 6 0 -1.388963 0.004062 -0.414418 3 6 0 -1.072767 -1.204056 0.176595 4 6 0 1.066684 -1.208165 0.180644 5 6 0 1.388728 -0.003998 -0.414837 6 6 0 1.073122 1.204041 0.176252 7 1 0 -1.271170 2.128007 -0.334166 8 1 0 -1.566010 0.006205 -1.476161 9 1 0 1.562005 -0.006504 -1.477206 10 1 0 1.101464 1.280381 1.247394 11 1 0 1.279873 2.120416 -0.344151 12 1 0 -1.090732 1.278805 1.252534 13 1 0 -1.280190 -2.120085 -0.344201 14 1 0 -1.100527 -1.280677 1.247733 15 1 0 1.091935 -1.278986 1.252284 16 1 0 1.270758 -2.127947 -0.334738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355249 3.7612396 2.3819290 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 228.8686532312 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) = -231.602800171 A.U. after 13 cycles Convg = 0.4746D-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 -0.000063447 0.000097059 0.000058606 2 6 0.000273745 0.000089432 -0.000179150 3 6 -0.000160177 0.000024487 0.000063065 4 6 -0.000039442 0.000035660 0.000001244 5 6 0.000067817 -0.000039726 0.000008551 6 6 -0.000045792 0.000007326 -0.000046186 7 1 -0.000022057 0.000030825 0.000033661 8 1 0.000026375 -0.000045389 -0.000036327 9 1 0.000028264 -0.000153682 0.000039221 10 1 0.000010758 -0.000050396 0.000046840 11 1 -0.000022638 0.000000216 0.000036833 12 1 -0.000023806 0.000006897 -0.000050818 13 1 0.000034894 0.000005722 -0.000009855 14 1 -0.000019427 0.000026085 -0.000044951 15 1 0.000011584 -0.000028356 0.000070171 16 1 -0.000056652 -0.000006160 0.000009095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273745 RMS 0.000069468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158603 RMS 0.000045806 Search for a saddle point. Step number 42 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.20342 0.00549 0.00945 0.01559 0.01684 Eigenvalues --- 0.02281 0.02731 0.03712 0.04160 0.04449 Eigenvalues --- 0.04970 0.05265 0.05455 0.06003 0.06133 Eigenvalues --- 0.06303 0.06725 0.07096 0.07441 0.07630 Eigenvalues --- 0.07748 0.09055 0.10764 0.11450 0.14158 Eigenvalues --- 0.16107 0.17417 0.21530 0.28222 0.33707 Eigenvalues --- 0.35028 0.35148 0.35229 0.35490 0.35769 Eigenvalues --- 0.35778 0.35937 0.35973 0.36739 0.41030 Eigenvalues --- 0.45381 0.474711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.56335 -0.55428 -0.24020 0.23572 0.23011 R12 D9 D1 D27 A25 1 -0.22724 -0.11541 -0.10580 0.09873 -0.09848 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05289 -0.24020 0.00001 -0.20342 2 R2 0.00409 0.00219 -0.00004 0.00549 3 R3 0.00300 0.00296 -0.00002 0.00945 4 R4 -0.05337 0.23572 -0.00008 0.01559 5 R5 0.00000 -0.00454 -0.00004 0.01684 6 R6 0.58255 -0.55428 -0.00004 0.02281 7 R7 -0.00409 -0.00203 0.00002 0.02731 8 R8 -0.00300 -0.00249 0.00000 0.03712 9 R9 -0.05287 0.23011 -0.00002 0.04160 10 R10 -0.00300 -0.00251 0.00000 0.04449 11 R11 -0.00409 -0.00148 0.00002 0.04970 12 R12 0.05335 -0.22724 -0.00001 0.05265 13 R13 0.00000 0.00126 0.00002 0.05455 14 R14 0.00300 0.00328 0.00000 0.06003 15 R15 0.00409 0.00143 -0.00001 0.06133 16 R16 -0.58254 0.56335 0.00001 0.06303 17 A1 -0.03721 0.04065 -0.00003 0.06725 18 A2 -0.00699 0.03153 0.00002 0.07096 19 A3 -0.02681 -0.00275 0.00001 0.07441 20 A4 -0.00016 0.00848 0.00001 0.07630 21 A5 -0.00671 -0.00413 0.00000 0.07748 22 A6 0.00684 -0.01169 0.00003 0.09055 23 A7 -0.10928 0.09487 0.00003 0.10764 24 A8 0.05212 -0.04156 0.00003 0.11450 25 A9 0.02252 -0.02501 0.00023 0.14158 26 A10 -0.05165 0.00281 -0.00017 0.16107 27 A11 -0.00925 0.02777 0.00003 0.17417 28 A12 0.01332 0.00226 0.00022 0.21530 29 A13 -0.11041 0.07764 0.00002 0.28222 30 A14 0.00929 0.04143 0.00001 0.33707 31 A15 -0.03360 0.01124 0.00000 0.35028 32 A16 0.00702 -0.01992 -0.00001 0.35148 33 A17 0.03713 -0.04950 0.00000 0.35229 34 A18 0.02681 0.00388 0.00000 0.35490 35 A19 0.00017 0.00120 0.00000 0.35769 36 A20 0.00670 -0.00555 -0.00001 0.35778 37 A21 -0.00683 0.00432 -0.00001 0.35937 38 A22 -0.02252 0.02745 0.00001 0.35973 39 A23 -0.05205 0.04296 -0.00011 0.36739 40 A24 -0.01330 -0.00175 -0.00008 0.41030 41 A25 0.11043 -0.09848 -0.00007 0.45381 42 A26 0.03359 -0.00766 -0.00008 0.47471 43 A27 -0.00929 -0.02909 0.000001000.00000 44 A28 0.10925 -0.08413 0.000001000.00000 45 A29 0.00928 -0.03324 0.000001000.00000 46 A30 0.05159 -0.01742 0.000001000.00000 47 D1 0.15691 -0.10580 0.000001000.00000 48 D2 0.15564 -0.08107 0.000001000.00000 49 D3 0.00263 0.03651 0.000001000.00000 50 D4 0.00136 0.06124 0.000001000.00000 51 D5 0.05598 -0.04187 0.000001000.00000 52 D6 0.17223 -0.09222 0.000001000.00000 53 D7 -0.01283 0.03954 0.000001000.00000 54 D8 0.05450 -0.06506 0.000001000.00000 55 D9 0.17074 -0.11541 0.000001000.00000 56 D10 -0.01432 0.01635 0.000001000.00000 57 D11 0.00042 -0.01530 0.000001000.00000 58 D12 -0.00802 -0.01112 0.000001000.00000 59 D13 0.01753 0.00365 0.000001000.00000 60 D14 -0.00761 -0.02200 0.000001000.00000 61 D15 -0.01604 -0.01782 0.000001000.00000 62 D16 0.00951 -0.00306 0.000001000.00000 63 D17 -0.00225 -0.01299 0.000001000.00000 64 D18 -0.01069 -0.00881 0.000001000.00000 65 D19 0.01486 0.00595 0.000001000.00000 66 D20 -0.05507 0.05302 0.000001000.00000 67 D21 -0.05380 0.05225 0.000001000.00000 68 D22 -0.00263 -0.03588 0.000001000.00000 69 D23 -0.00137 -0.03666 0.000001000.00000 70 D24 -0.15693 0.09811 0.000001000.00000 71 D25 -0.15566 0.09734 0.000001000.00000 72 D26 0.01281 -0.04233 0.000001000.00000 73 D27 -0.17229 0.09873 0.000001000.00000 74 D28 0.01431 -0.04358 0.000001000.00000 75 D29 -0.17079 0.09749 0.000001000.00000 76 D30 0.05506 -0.04630 0.000001000.00000 77 D31 0.05379 -0.02157 0.000001000.00000 78 D32 -0.00040 -0.00371 0.000001000.00000 79 D33 0.00226 -0.00875 0.000001000.00000 80 D34 0.00760 0.00272 0.000001000.00000 81 D35 -0.01755 -0.00603 0.000001000.00000 82 D36 -0.01489 -0.01107 0.000001000.00000 83 D37 -0.00955 0.00040 0.000001000.00000 84 D38 0.00802 0.00434 0.000001000.00000 85 D39 0.01068 -0.00070 0.000001000.00000 86 D40 0.01601 0.01077 0.000001000.00000 87 D41 -0.05600 0.03833 0.000001000.00000 88 D42 -0.05450 0.03708 0.000001000.00000 RFO step: Lambda0=6.387026047D-10 Lambda=-1.88157062D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121722 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 -0.00007 0.00000 -0.00002 -0.00002 2.61049 R2 2.02941 0.00000 0.00000 0.00001 0.00001 2.02941 R3 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R4 2.61085 -0.00007 0.00000 -0.00023 -0.00023 2.61062 R5 2.03411 -0.00006 0.00000 -0.00001 -0.00001 2.03410 R6 4.04299 0.00013 0.00000 0.00110 0.00110 4.04409 R7 2.02947 0.00000 0.00000 -0.00002 -0.00002 2.02944 R8 2.03001 -0.00001 0.00000 -0.00004 -0.00004 2.02997 R9 2.61051 -0.00002 0.00000 -0.00009 -0.00009 2.61042 R10 2.03008 0.00000 0.00000 -0.00003 -0.00003 2.03005 R11 2.02938 0.00001 0.00000 0.00001 0.00001 2.02939 R12 2.61053 0.00002 0.00000 0.00025 0.00025 2.61078 R13 2.03412 -0.00004 0.00000 -0.00005 -0.00005 2.03407 R14 2.03001 0.00001 0.00000 -0.00001 -0.00001 2.03000 R15 2.02942 0.00001 0.00000 0.00004 0.00004 2.02945 R16 4.04308 0.00016 0.00000 0.00134 0.00134 4.04442 A1 2.08907 -0.00002 0.00000 -0.00055 -0.00055 2.08851 A2 2.07361 0.00001 0.00000 0.00052 0.00052 2.07413 A3 2.00182 0.00000 0.00000 0.00009 0.00009 2.00191 A4 2.12282 0.00012 0.00000 0.00079 0.00079 2.12362 A5 2.05074 -0.00009 0.00000 -0.00091 -0.00091 2.04983 A6 2.05029 -0.00004 0.00000 0.00011 0.00011 2.05040 A7 1.80426 0.00002 0.00000 0.00025 0.00025 1.80451 A8 2.08772 0.00001 0.00000 0.00002 0.00002 2.08774 A9 2.07487 -0.00003 0.00000 -0.00021 -0.00021 2.07466 A10 1.76442 0.00002 0.00000 -0.00005 -0.00005 1.76437 A11 1.59462 0.00000 0.00000 0.00021 0.00021 1.59482 A12 2.00172 0.00000 0.00000 -0.00002 -0.00003 2.00169 A13 1.80353 0.00001 0.00000 0.00027 0.00027 1.80380 A14 1.59632 -0.00002 0.00000 -0.00032 -0.00032 1.59600 A15 1.76274 0.00006 0.00000 0.00012 0.00012 1.76286 A16 2.07372 0.00002 0.00000 -0.00004 -0.00004 2.07369 A17 2.08911 -0.00004 0.00000 0.00006 0.00006 2.08916 A18 2.00183 0.00000 0.00000 -0.00007 -0.00007 2.00176 A19 2.12301 0.00008 0.00000 0.00036 0.00036 2.12336 A20 2.04985 -0.00003 0.00000 0.00045 0.00045 2.05030 A21 2.05005 -0.00005 0.00000 0.00001 0.00001 2.05006 A22 2.07461 0.00000 0.00000 0.00022 0.00022 2.07483 A23 2.08848 -0.00005 0.00000 -0.00065 -0.00065 2.08783 A24 2.00145 0.00002 0.00000 0.00014 0.00014 2.00160 A25 1.80380 0.00001 0.00000 -0.00008 -0.00008 1.80372 A26 1.76330 0.00004 0.00000 0.00042 0.00042 1.76372 A27 1.59576 -0.00002 0.00000 -0.00041 -0.00041 1.59535 A28 1.80398 0.00001 0.00000 0.00047 0.00046 1.80445 A29 1.59489 -0.00001 0.00000 -0.00081 -0.00081 1.59408 A30 1.76391 0.00006 0.00000 0.00092 0.00092 1.76483 D1 3.07455 -0.00004 0.00000 -0.00003 -0.00003 3.07452 D2 0.30546 0.00001 0.00000 -0.00002 -0.00002 0.30543 D3 -0.59760 -0.00006 0.00000 0.00013 0.00013 -0.59747 D4 2.91649 -0.00001 0.00000 0.00014 0.00014 2.91663 D5 -1.12926 0.00007 0.00000 0.00112 0.00112 -1.12814 D6 -3.07122 0.00003 0.00000 0.00100 0.00100 -3.07022 D7 0.60135 0.00007 0.00000 0.00145 0.00145 0.60279 D8 1.63993 0.00001 0.00000 0.00090 0.00090 1.64083 D9 -0.30203 -0.00004 0.00000 0.00078 0.00078 -0.30125 D10 -2.91265 0.00001 0.00000 0.00123 0.00123 -2.91142 D11 -0.00468 -0.00001 0.00000 -0.00119 -0.00119 -0.00587 D12 2.09151 0.00000 0.00000 -0.00127 -0.00127 2.09024 D13 -2.17558 0.00000 0.00000 -0.00140 -0.00140 -2.17699 D14 2.16569 0.00001 0.00000 -0.00108 -0.00108 2.16460 D15 -2.02130 0.00002 0.00000 -0.00117 -0.00117 -2.02247 D16 -0.00521 0.00003 0.00000 -0.00130 -0.00130 -0.00651 D17 -2.10170 0.00001 0.00000 -0.00107 -0.00107 -2.10277 D18 -0.00551 0.00003 0.00000 -0.00115 -0.00115 -0.00666 D19 2.01058 0.00003 0.00000 -0.00129 -0.00129 2.00930 D20 1.13418 -0.00008 0.00000 -0.00043 -0.00043 1.13375 D21 -1.63198 -0.00007 0.00000 -0.00288 -0.00288 -1.63486 D22 -0.59763 -0.00007 0.00000 -0.00020 -0.00020 -0.59784 D23 2.91939 -0.00006 0.00000 -0.00265 -0.00265 2.91674 D24 3.07418 -0.00002 0.00000 -0.00007 -0.00007 3.07411 D25 0.30802 -0.00001 0.00000 -0.00251 -0.00251 0.30550 D26 0.60091 0.00007 0.00000 0.00078 0.00078 0.60169 D27 -3.07125 0.00002 0.00000 0.00023 0.00023 -3.07102 D28 -2.91615 0.00007 0.00000 0.00331 0.00331 -2.91283 D29 -0.30513 0.00001 0.00000 0.00276 0.00276 -0.30236 D30 1.13367 -0.00008 0.00000 -0.00023 -0.00023 1.13344 D31 -1.63542 -0.00003 0.00000 -0.00023 -0.00023 -1.63565 D32 -0.00461 0.00002 0.00000 -0.00091 -0.00091 -0.00552 D33 -2.10139 0.00002 0.00000 -0.00098 -0.00098 -2.10238 D34 2.16627 0.00000 0.00000 -0.00105 -0.00105 2.16521 D35 -2.17581 0.00003 0.00000 -0.00044 -0.00044 -2.17626 D36 2.01059 0.00003 0.00000 -0.00052 -0.00052 2.01007 D37 -0.00493 0.00000 0.00000 -0.00059 -0.00059 -0.00552 D38 2.09135 0.00003 0.00000 -0.00050 -0.00050 2.09085 D39 -0.00543 0.00003 0.00000 -0.00057 -0.00057 -0.00600 D40 -2.02095 0.00000 0.00000 -0.00064 -0.00064 -2.02160 D41 -1.12977 0.00008 0.00000 0.00139 0.00139 -1.12837 D42 1.63636 0.00007 0.00000 0.00393 0.00393 1.64029 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.006091 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-9.405615D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093726 -0.568142 0.213641 2 6 0 0.083739 0.351491 1.229064 3 6 0 1.180068 0.303004 2.068228 4 6 0 0.924514 -1.548204 3.111060 5 6 0 -0.252320 -2.048681 2.588780 6 6 0 -0.358176 -2.415699 1.261071 7 1 0 -0.988042 -0.538259 -0.380166 8 1 0 -0.787396 0.877503 1.579883 9 1 0 -1.163795 -1.826836 3.116603 10 1 0 0.496530 -2.844499 0.771604 11 1 0 -1.306074 -2.739475 0.873766 12 1 0 0.771098 -0.950428 -0.296212 13 1 0 1.252229 0.993454 2.887623 14 1 0 2.123700 -0.021486 1.670488 15 1 0 1.858477 -1.921178 2.733395 16 1 0 0.954347 -1.214524 4.131376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381414 0.000000 3 C 2.412663 1.381479 0.000000 4 C 3.223720 2.803150 2.140042 0.000000 5 C 2.803289 2.778954 2.802344 1.381373 0.000000 6 C 2.140213 2.802437 3.226305 2.412530 1.381563 7 H 1.073918 2.128378 3.376842 4.106887 3.411349 8 H 2.106582 1.076401 2.106999 3.340538 3.141135 9 H 3.340141 3.140740 3.336016 2.106822 1.076383 10 H 2.416925 3.254846 3.472065 2.708618 2.120432 11 H 2.572982 3.407622 4.106620 3.376409 2.128114 12 H 1.074251 2.119888 2.707199 3.462712 3.252187 13 H 3.376441 2.127980 1.073934 2.572420 3.406986 14 H 2.708914 2.120237 1.074212 2.417470 3.255495 15 H 3.462796 3.252341 2.418609 1.074257 2.119583 16 H 4.106692 3.410832 2.571074 1.073907 2.128724 6 7 8 9 10 6 C 0.000000 7 H 2.571998 0.000000 8 H 3.336323 2.426198 0.000000 9 H 2.106841 3.730779 3.133150 0.000000 10 H 1.074230 2.974772 4.019339 3.048170 0.000000 11 H 1.073940 2.553202 3.721580 2.425587 1.808549 12 H 2.418142 1.808731 3.047946 4.019852 2.191603 13 H 4.106263 4.247753 2.425633 3.720704 4.447303 14 H 3.472691 3.762336 3.048093 4.019721 3.380100 15 H 2.706628 4.439526 4.020428 3.047929 2.560478 16 H 3.377009 4.958248 3.731000 2.427183 3.762245 11 12 13 14 15 11 H 0.000000 12 H 2.980635 0.000000 13 H 4.953311 3.761245 0.000000 14 H 4.448098 2.561322 1.808585 0.000000 15 H 3.760614 3.362032 2.981006 2.192930 0.000000 16 H 4.248177 4.439242 2.551631 2.974340 1.808636 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 1.067061 -1.208137 0.181106 2 6 0 1.389470 -0.003941 -0.414098 3 6 0 1.072994 1.204513 0.175789 4 6 0 -1.067038 1.208057 0.181116 5 6 0 -1.389473 0.004028 -0.414317 6 6 0 -1.073142 -1.204459 0.175777 7 1 0 1.272670 -2.127611 -0.334251 8 1 0 1.566861 -0.007044 -1.475778 9 1 0 -1.566259 0.006733 -1.476079 10 1 0 -1.100950 -1.281855 1.246854 11 1 0 -1.280496 -2.120182 -0.345572 12 1 0 1.090644 -1.279191 1.252744 13 1 0 1.279805 2.120119 -0.345967 14 1 0 1.101595 1.282101 1.246814 15 1 0 -1.091324 1.278598 1.252779 16 1 0 -1.271785 2.127970 -0.333778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350966 3.7589404 2.3805419 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 228.8367682618 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) = -231.602801049 A.U. after 13 cycles Convg = 0.4322D-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 -0.000030908 0.000059795 0.000078602 2 6 0.000041785 0.000042994 -0.000164616 3 6 -0.000048312 -0.000014361 0.000059174 4 6 -0.000008916 0.000064641 -0.000031782 5 6 0.000027484 -0.000144694 -0.000076647 6 6 -0.000032248 0.000046865 0.000067975 7 1 -0.000015987 -0.000019090 0.000019876 8 1 0.000037506 -0.000023735 0.000024749 9 1 0.000027400 -0.000006457 0.000003926 10 1 0.000009660 -0.000019258 0.000046562 11 1 0.000004491 0.000001863 -0.000013786 12 1 -0.000013109 0.000031683 -0.000041866 13 1 0.000033172 0.000021764 -0.000014202 14 1 0.000003704 -0.000032601 -0.000005764 15 1 0.000027260 0.000007821 0.000038516 16 1 -0.000062982 -0.000017230 0.000009283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164616 RMS 0.000047399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091101 RMS 0.000025601 Search for a saddle point. Step number 43 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.20339 0.00358 0.00933 0.01544 0.01638 Eigenvalues --- 0.02121 0.02990 0.03731 0.04256 0.04513 Eigenvalues --- 0.04999 0.05250 0.05505 0.06009 0.06180 Eigenvalues --- 0.06301 0.06726 0.07141 0.07429 0.07610 Eigenvalues --- 0.07753 0.08998 0.10754 0.11470 0.11856 Eigenvalues --- 0.15698 0.17412 0.20766 0.28238 0.33709 Eigenvalues --- 0.35028 0.35149 0.35230 0.35490 0.35769 Eigenvalues --- 0.35778 0.35938 0.35972 0.36463 0.41025 Eigenvalues --- 0.45285 0.473381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.57090 -0.54720 -0.24062 0.23521 0.22957 R12 D9 D1 D29 A25 1 -0.22711 -0.11333 -0.10552 0.10423 -0.09878 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05287 -0.24062 0.00006 -0.20339 2 R2 0.00409 0.00221 0.00004 0.00358 3 R3 0.00300 0.00289 0.00001 0.00933 4 R4 -0.05337 0.23521 -0.00004 0.01544 5 R5 0.00000 -0.00496 0.00001 0.01638 6 R6 0.58259 -0.54720 0.00000 0.02121 7 R7 -0.00409 -0.00204 -0.00005 0.02990 8 R8 -0.00300 -0.00254 -0.00002 0.03731 9 R9 -0.05286 0.22957 0.00000 0.04256 10 R10 -0.00300 -0.00260 0.00001 0.04513 11 R11 -0.00409 -0.00142 0.00003 0.04999 12 R12 0.05336 -0.22711 0.00001 0.05250 13 R13 0.00000 0.00072 0.00004 0.05505 14 R14 0.00300 0.00326 0.00000 0.06009 15 R15 0.00409 0.00149 0.00005 0.06180 16 R16 -0.58257 0.57090 0.00001 0.06301 17 A1 -0.03723 0.03940 0.00002 0.06726 18 A2 -0.00695 0.03300 -0.00004 0.07141 19 A3 -0.02680 -0.00241 0.00001 0.07429 20 A4 -0.00011 0.01156 0.00004 0.07610 21 A5 -0.00673 -0.00622 -0.00002 0.07753 22 A6 0.00679 -0.01255 0.00003 0.08998 23 A7 -0.10931 0.09514 -0.00001 0.10754 24 A8 0.05213 -0.04209 0.00001 0.11470 25 A9 0.02258 -0.02484 0.00014 0.11856 26 A10 -0.05167 0.00374 -0.00003 0.15698 27 A11 -0.00922 0.02747 -0.00001 0.17412 28 A12 0.01334 0.00211 0.00007 0.20766 29 A13 -0.11043 0.07840 -0.00005 0.28238 30 A14 0.00934 0.03945 0.00001 0.33709 31 A15 -0.03363 0.01212 0.00000 0.35028 32 A16 0.00699 -0.01914 0.00001 0.35149 33 A17 0.03718 -0.05000 -0.00001 0.35230 34 A18 0.02680 0.00373 0.00000 0.35490 35 A19 0.00012 0.00319 0.00000 0.35769 36 A20 0.00673 -0.00489 0.00001 0.35778 37 A21 -0.00680 0.00425 0.00001 0.35938 38 A22 -0.02253 0.02696 0.00001 0.35972 39 A23 -0.05214 0.04148 -0.00005 0.36463 40 A24 -0.01331 -0.00089 0.00003 0.41025 41 A25 0.11041 -0.09878 -0.00004 0.45285 42 A26 0.03367 -0.00621 -0.00007 0.47338 43 A27 -0.00935 -0.03125 0.000001000.00000 44 A28 0.10926 -0.08298 0.000001000.00000 45 A29 0.00926 -0.03613 0.000001000.00000 46 A30 0.05165 -0.01339 0.000001000.00000 47 D1 0.15687 -0.10552 0.000001000.00000 48 D2 0.15561 -0.08092 0.000001000.00000 49 D3 0.00260 0.03807 0.000001000.00000 50 D4 0.00134 0.06267 0.000001000.00000 51 D5 0.05591 -0.03856 0.000001000.00000 52 D6 0.17221 -0.09001 0.000001000.00000 53 D7 -0.01284 0.04269 0.000001000.00000 54 D8 0.05443 -0.06188 0.000001000.00000 55 D9 0.17073 -0.11333 0.000001000.00000 56 D10 -0.01433 0.01936 0.000001000.00000 57 D11 0.00044 -0.01843 0.000001000.00000 58 D12 -0.00799 -0.01389 0.000001000.00000 59 D13 0.01758 0.00037 0.000001000.00000 60 D14 -0.00762 -0.02520 0.000001000.00000 61 D15 -0.01605 -0.02066 0.000001000.00000 62 D16 0.00951 -0.00640 0.000001000.00000 63 D17 -0.00225 -0.01630 0.000001000.00000 64 D18 -0.01068 -0.01176 0.000001000.00000 65 D19 0.01489 0.00250 0.000001000.00000 66 D20 -0.05498 0.05146 0.000001000.00000 67 D21 -0.05373 0.04294 0.000001000.00000 68 D22 -0.00259 -0.03580 0.000001000.00000 69 D23 -0.00134 -0.04433 0.000001000.00000 70 D24 -0.15688 0.09795 0.000001000.00000 71 D25 -0.15564 0.08943 0.000001000.00000 72 D26 0.01282 -0.04124 0.000001000.00000 73 D27 -0.17224 0.09756 0.000001000.00000 74 D28 0.01432 -0.03458 0.000001000.00000 75 D29 -0.17074 0.10423 0.000001000.00000 76 D30 0.05503 -0.04708 0.000001000.00000 77 D31 0.05376 -0.02247 0.000001000.00000 78 D32 -0.00045 -0.00606 0.000001000.00000 79 D33 0.00228 -0.01000 0.000001000.00000 80 D34 0.00765 0.00078 0.000001000.00000 81 D35 -0.01763 -0.00747 0.000001000.00000 82 D36 -0.01489 -0.01141 0.000001000.00000 83 D37 -0.00953 -0.00063 0.000001000.00000 84 D38 0.00794 0.00288 0.000001000.00000 85 D39 0.01068 -0.00106 0.000001000.00000 86 D40 0.01605 0.00972 0.000001000.00000 87 D41 -0.05598 0.04234 0.000001000.00000 88 D42 -0.05447 0.04901 0.000001000.00000 RFO step: Lambda0=1.828095546D-08 Lambda=-1.07644743D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158146 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61049 -0.00007 0.00000 -0.00002 -0.00002 2.61047 R2 2.02941 0.00000 0.00000 0.00000 0.00000 2.02941 R3 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R4 2.61062 0.00002 0.00000 -0.00001 -0.00001 2.61061 R5 2.03410 -0.00003 0.00000 -0.00003 -0.00003 2.03408 R6 4.04409 0.00002 0.00000 0.00044 0.00044 4.04454 R7 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R8 2.02997 0.00002 0.00000 0.00002 0.00002 2.02999 R9 2.61042 -0.00001 0.00000 0.00007 0.00007 2.61049 R10 2.03005 0.00001 0.00000 -0.00002 -0.00002 2.03004 R11 2.02939 0.00000 0.00000 0.00001 0.00001 2.02940 R12 2.61078 -0.00009 0.00000 -0.00018 -0.00018 2.61060 R13 2.03407 -0.00002 0.00000 0.00005 0.00005 2.03412 R14 2.03000 -0.00001 0.00000 0.00001 0.00001 2.03001 R15 2.02945 0.00000 0.00000 -0.00003 -0.00003 2.02942 R16 4.04442 0.00006 0.00000 0.00039 0.00039 4.04480 A1 2.08851 0.00001 0.00000 -0.00001 0.00000 2.08851 A2 2.07413 -0.00001 0.00000 0.00014 0.00014 2.07427 A3 2.00191 -0.00001 0.00000 -0.00004 -0.00004 2.00187 A4 2.12362 0.00004 0.00000 0.00002 0.00002 2.12364 A5 2.04983 0.00001 0.00000 0.00016 0.00016 2.04999 A6 2.05040 -0.00006 0.00000 -0.00026 -0.00026 2.05014 A7 1.80451 -0.00001 0.00000 -0.00026 -0.00026 1.80425 A8 2.08774 -0.00002 0.00000 0.00012 0.00012 2.08786 A9 2.07466 0.00002 0.00000 0.00009 0.00009 2.07475 A10 1.76437 0.00003 0.00000 -0.00028 -0.00028 1.76409 A11 1.59482 -0.00002 0.00000 0.00015 0.00015 1.59497 A12 2.00169 0.00000 0.00000 -0.00001 -0.00001 2.00169 A13 1.80380 0.00002 0.00000 0.00013 0.00013 1.80393 A14 1.59600 -0.00002 0.00000 -0.00039 -0.00039 1.59561 A15 1.76286 0.00003 0.00000 0.00025 0.00025 1.76311 A16 2.07369 0.00002 0.00000 0.00027 0.00027 2.07396 A17 2.08916 -0.00003 0.00000 -0.00033 -0.00033 2.08883 A18 2.00176 0.00001 0.00000 0.00007 0.00007 2.00182 A19 2.12336 0.00004 0.00000 0.00001 0.00001 2.12337 A20 2.05030 -0.00004 0.00000 -0.00003 -0.00003 2.05026 A21 2.05006 -0.00001 0.00000 0.00025 0.00025 2.05030 A22 2.07483 -0.00002 0.00000 -0.00040 -0.00040 2.07443 A23 2.08783 0.00000 0.00000 0.00046 0.00046 2.08828 A24 2.00160 0.00001 0.00000 0.00006 0.00006 2.00166 A25 1.80372 0.00001 0.00000 0.00004 0.00004 1.80376 A26 1.76372 -0.00001 0.00000 0.00004 0.00004 1.76376 A27 1.59535 0.00001 0.00000 -0.00028 -0.00028 1.59507 A28 1.80445 0.00000 0.00000 -0.00012 -0.00012 1.80432 A29 1.59408 0.00001 0.00000 -0.00006 -0.00006 1.59402 A30 1.76483 0.00000 0.00000 -0.00008 -0.00008 1.76475 D1 3.07452 -0.00004 0.00000 -0.00086 -0.00086 3.07366 D2 0.30543 0.00000 0.00000 -0.00056 -0.00056 0.30487 D3 -0.59747 -0.00006 0.00000 -0.00068 -0.00068 -0.59815 D4 2.91663 -0.00001 0.00000 -0.00038 -0.00038 2.91625 D5 -1.12814 0.00003 0.00000 -0.00134 -0.00134 -1.12948 D6 -3.07022 0.00000 0.00000 -0.00087 -0.00087 -3.07109 D7 0.60279 0.00000 0.00000 -0.00129 -0.00129 0.60150 D8 1.64083 0.00000 0.00000 -0.00155 -0.00155 1.63928 D9 -0.30125 -0.00002 0.00000 -0.00108 -0.00108 -0.30233 D10 -2.91142 -0.00002 0.00000 -0.00150 -0.00150 -2.91292 D11 -0.00587 0.00002 0.00000 0.00246 0.00246 -0.00341 D12 2.09024 0.00003 0.00000 0.00266 0.00266 2.09290 D13 -2.17699 0.00004 0.00000 0.00267 0.00267 -2.17431 D14 2.16460 0.00001 0.00000 0.00237 0.00237 2.16698 D15 -2.02247 0.00002 0.00000 0.00257 0.00257 -2.01990 D16 -0.00651 0.00003 0.00000 0.00258 0.00258 -0.00393 D17 -2.10277 0.00000 0.00000 0.00237 0.00237 -2.10040 D18 -0.00666 0.00002 0.00000 0.00256 0.00256 -0.00410 D19 2.00930 0.00002 0.00000 0.00258 0.00258 2.01187 D20 1.13375 -0.00004 0.00000 -0.00112 -0.00112 1.13262 D21 -1.63486 -0.00002 0.00000 -0.00183 -0.00183 -1.63669 D22 -0.59784 -0.00003 0.00000 -0.00083 -0.00083 -0.59867 D23 2.91674 -0.00001 0.00000 -0.00154 -0.00154 2.91520 D24 3.07411 -0.00001 0.00000 -0.00087 -0.00087 3.07324 D25 0.30550 0.00002 0.00000 -0.00158 -0.00158 0.30392 D26 0.60169 0.00004 0.00000 -0.00145 -0.00145 0.60024 D27 -3.07102 0.00002 0.00000 -0.00120 -0.00120 -3.07222 D28 -2.91283 0.00001 0.00000 -0.00080 -0.00080 -2.91363 D29 -0.30236 0.00000 0.00000 -0.00055 -0.00055 -0.30291 D30 1.13344 -0.00004 0.00000 -0.00094 -0.00094 1.13250 D31 -1.63565 0.00000 0.00000 -0.00064 -0.00064 -1.63629 D32 -0.00552 0.00002 0.00000 0.00240 0.00240 -0.00312 D33 -2.10238 0.00003 0.00000 0.00285 0.00285 -2.09952 D34 2.16521 0.00002 0.00000 0.00282 0.00282 2.16803 D35 -2.17626 0.00000 0.00000 0.00237 0.00237 -2.17389 D36 2.01007 0.00002 0.00000 0.00283 0.00283 2.01290 D37 -0.00552 0.00001 0.00000 0.00279 0.00279 -0.00273 D38 2.09085 0.00001 0.00000 0.00247 0.00247 2.09332 D39 -0.00600 0.00002 0.00000 0.00292 0.00292 -0.00308 D40 -2.02160 0.00001 0.00000 0.00289 0.00289 -2.01871 D41 -1.12837 0.00003 0.00000 -0.00117 -0.00117 -1.12955 D42 1.64029 0.00000 0.00000 -0.00052 -0.00052 1.63976 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004598 0.001800 NO RMS Displacement 0.001581 0.001200 NO Predicted change in Energy=-5.294450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094799 -0.567608 0.213703 2 6 0 0.083955 0.351665 1.229212 3 6 0 1.180991 0.302508 2.067406 4 6 0 0.923626 -1.547847 3.111788 5 6 0 -0.252632 -2.048742 2.588508 6 6 0 -0.357223 -2.415865 1.260827 7 1 0 -0.989985 -0.537676 -0.378789 8 1 0 -0.786582 0.877827 1.581246 9 1 0 -1.164562 -1.827680 3.115933 10 1 0 0.498676 -2.843155 0.772116 11 1 0 -1.304219 -2.741083 0.872567 12 1 0 0.769276 -0.949728 -0.297520 13 1 0 1.254650 0.993185 2.886474 14 1 0 2.123920 -0.023404 1.669135 15 1 0 1.858166 -1.920936 2.735690 16 1 0 0.951914 -1.213420 4.131908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381403 0.000000 3 C 2.412666 1.381475 0.000000 4 C 3.224431 2.803085 2.140276 0.000000 5 C 2.803278 2.779016 2.802712 1.381412 0.000000 6 C 2.140418 2.802652 3.225867 2.412485 1.381469 7 H 1.073918 2.128366 3.376820 4.106881 3.410552 8 H 2.106661 1.076387 2.106819 3.339350 3.140777 9 H 3.339927 3.141346 3.337473 2.106858 1.076411 10 H 2.417055 3.253891 3.469658 2.707854 2.120104 11 H 2.573090 3.408712 4.106988 3.376569 2.128293 12 H 1.074240 2.119953 2.707486 3.464816 3.252889 13 H 3.376506 2.128049 1.073933 2.572389 3.407932 14 H 2.708718 2.120299 1.074223 2.417826 3.255033 15 H 3.464965 3.253001 2.418443 1.074249 2.119779 16 H 4.106703 3.410057 2.571513 1.073912 2.128561 6 7 8 9 10 6 C 0.000000 7 H 2.572221 0.000000 8 H 3.336978 2.426264 0.000000 9 H 2.106934 3.729298 3.133352 0.000000 10 H 1.074234 2.975891 4.018991 3.048119 0.000000 11 H 1.073925 2.553358 3.723800 2.426211 1.808574 12 H 2.418058 1.808699 3.048018 4.020222 2.191440 13 H 4.106395 4.247806 2.425604 3.723240 4.445167 14 H 3.470829 3.762296 3.048108 4.020292 3.375953 15 H 2.707050 4.441323 4.020012 3.047977 2.560142 16 H 3.376805 4.957215 3.728479 2.426724 3.761604 11 12 13 14 15 11 H 0.000000 12 H 2.979503 0.000000 13 H 4.954633 3.761425 0.000000 14 H 4.446621 2.561419 1.808591 0.000000 15 H 3.760924 3.365901 2.979776 2.192895 0.000000 16 H 4.248199 4.441027 2.551835 2.975733 1.808672 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 -1.068514 1.207383 0.179925 2 6 0 -1.389478 0.002277 -0.414194 3 6 0 -1.071869 -1.205278 0.176913 4 6 0 1.068404 -1.207267 0.180034 5 6 0 1.389535 -0.002286 -0.414268 6 6 0 1.071901 1.205213 0.176925 7 1 0 -1.274256 2.126109 -0.336712 8 1 0 -1.566355 0.003946 -1.475947 9 1 0 1.566988 -0.003946 -1.475950 10 1 0 1.098424 1.280838 1.248166 11 1 0 1.279092 2.121933 -0.342702 12 1 0 -1.093014 1.279760 1.251443 13 1 0 -1.278261 -2.121690 -0.343592 14 1 0 -1.099467 -1.281648 1.248062 15 1 0 1.093424 -1.279297 1.251573 16 1 0 1.273560 -2.126257 -0.336352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351361 3.7585169 2.3803888 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 228.8329082861 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) = -231.602801812 A.U. after 13 cycles Convg = 0.5139D-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 -0.000044109 0.000036290 0.000073155 2 6 0.000075284 0.000025743 -0.000130951 3 6 -0.000059735 -0.000031372 0.000077412 4 6 -0.000028032 0.000104064 -0.000039015 5 6 0.000023159 -0.000156318 0.000003371 6 6 0.000010104 0.000030450 0.000036525 7 1 -0.000012488 -0.000005466 0.000015197 8 1 0.000021937 -0.000009353 -0.000003114 9 1 0.000036579 0.000005836 -0.000031992 10 1 -0.000005998 -0.000037670 0.000025863 11 1 -0.000010779 0.000023094 -0.000001227 12 1 -0.000005945 0.000034480 -0.000035870 13 1 0.000022794 0.000013405 -0.000008785 14 1 -0.000004266 -0.000011445 -0.000020098 15 1 0.000017836 0.000007838 0.000026999 16 1 -0.000036341 -0.000029576 0.000012531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156318 RMS 0.000044858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060959 RMS 0.000021767 Search for a saddle point. Step number 44 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.20350 0.00290 0.00922 0.01559 0.01720 Eigenvalues --- 0.02085 0.03081 0.03728 0.04295 0.04582 Eigenvalues --- 0.05024 0.05240 0.05507 0.06011 0.06182 Eigenvalues --- 0.06302 0.06737 0.07143 0.07419 0.07571 Eigenvalues --- 0.07745 0.08944 0.10744 0.11051 0.11503 Eigenvalues --- 0.15672 0.17411 0.20627 0.28239 0.33716 Eigenvalues --- 0.35028 0.35149 0.35230 0.35490 0.35769 Eigenvalues --- 0.35778 0.35939 0.35971 0.36374 0.41070 Eigenvalues --- 0.45251 0.472841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.57404 -0.54433 -0.24093 0.23523 0.22961 R12 D9 D1 D29 A25 1 -0.22749 -0.11791 -0.10649 0.10029 -0.09843 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05289 -0.24093 0.00006 -0.20350 2 R2 0.00409 0.00225 0.00004 0.00290 3 R3 0.00300 0.00286 0.00001 0.00922 4 R4 -0.05335 0.23523 0.00002 0.01559 5 R5 0.00000 -0.00529 -0.00001 0.01720 6 R6 0.58260 -0.54433 -0.00002 0.02085 7 R7 -0.00409 -0.00204 -0.00005 0.03081 8 R8 -0.00300 -0.00245 -0.00001 0.03728 9 R9 -0.05288 0.22961 0.00001 0.04295 10 R10 -0.00300 -0.00260 0.00003 0.04582 11 R11 -0.00409 -0.00136 -0.00002 0.05024 12 R12 0.05335 -0.22749 0.00001 0.05240 13 R13 0.00000 0.00053 -0.00002 0.05507 14 R14 0.00300 0.00332 0.00000 0.06011 15 R15 0.00409 0.00149 0.00002 0.06182 16 R16 -0.58255 0.57404 0.00000 0.06302 17 A1 -0.03719 0.03866 0.00000 0.06737 18 A2 -0.00698 0.03371 -0.00002 0.07143 19 A3 -0.02679 -0.00255 0.00001 0.07419 20 A4 -0.00025 0.01301 0.00003 0.07571 21 A5 -0.00665 -0.00737 0.00001 0.07745 22 A6 0.00686 -0.01401 0.00004 0.08944 23 A7 -0.10931 0.09520 0.00003 0.10744 24 A8 0.05212 -0.04220 0.00011 0.11051 25 A9 0.02252 -0.02511 -0.00001 0.11503 26 A10 -0.05167 0.00387 -0.00003 0.15672 27 A11 -0.00920 0.02851 -0.00001 0.17411 28 A12 0.01332 0.00193 0.00008 0.20627 29 A13 -0.11043 0.07933 -0.00002 0.28239 30 A14 0.00934 0.03832 -0.00001 0.33716 31 A15 -0.03363 0.01303 0.00000 0.35028 32 A16 0.00701 -0.01807 0.00000 0.35149 33 A17 0.03716 -0.05127 0.00000 0.35230 34 A18 0.02680 0.00358 0.00000 0.35490 35 A19 0.00026 0.00431 0.00000 0.35769 36 A20 0.00666 -0.00576 0.00000 0.35778 37 A21 -0.00687 0.00367 0.00001 0.35939 38 A22 -0.02246 0.02542 0.00001 0.35971 39 A23 -0.05218 0.04136 -0.00006 0.36374 40 A24 -0.01330 -0.00039 0.00000 0.41070 41 A25 0.11041 -0.09843 -0.00004 0.45251 42 A26 0.03365 -0.00455 -0.00005 0.47284 43 A27 -0.00933 -0.03301 0.000001000.00000 44 A28 0.10926 -0.08241 0.000001000.00000 45 A29 0.00928 -0.03683 0.000001000.00000 46 A30 0.05163 -0.01110 0.000001000.00000 47 D1 0.15691 -0.10649 0.000001000.00000 48 D2 0.15562 -0.07813 0.000001000.00000 49 D3 0.00263 0.03680 0.000001000.00000 50 D4 0.00134 0.06516 0.000001000.00000 51 D5 0.05588 -0.03928 0.000001000.00000 52 D6 0.17220 -0.09089 0.000001000.00000 53 D7 -0.01288 0.04316 0.000001000.00000 54 D8 0.05442 -0.06630 0.000001000.00000 55 D9 0.17074 -0.11791 0.000001000.00000 56 D10 -0.01434 0.01614 0.000001000.00000 57 D11 0.00034 -0.01433 0.000001000.00000 58 D12 -0.00804 -0.00888 0.000001000.00000 59 D13 0.01753 0.00509 0.000001000.00000 60 D14 -0.00766 -0.02119 0.000001000.00000 61 D15 -0.01603 -0.01574 0.000001000.00000 62 D16 0.00954 -0.00177 0.000001000.00000 63 D17 -0.00230 -0.01224 0.000001000.00000 64 D18 -0.01067 -0.00678 0.000001000.00000 65 D19 0.01490 0.00718 0.000001000.00000 66 D20 -0.05500 0.04742 0.000001000.00000 67 D21 -0.05374 0.04005 0.000001000.00000 68 D22 -0.00259 -0.03943 0.000001000.00000 69 D23 -0.00134 -0.04680 0.000001000.00000 70 D24 -0.15688 0.09506 0.000001000.00000 71 D25 -0.15563 0.08769 0.000001000.00000 72 D26 0.01282 -0.04178 0.000001000.00000 73 D27 -0.17225 0.09484 0.000001000.00000 74 D28 0.01431 -0.03633 0.000001000.00000 75 D29 -0.17076 0.10029 0.000001000.00000 76 D30 0.05507 -0.05001 0.000001000.00000 77 D31 0.05379 -0.02165 0.000001000.00000 78 D32 -0.00036 -0.00258 0.000001000.00000 79 D33 0.00234 -0.00484 0.000001000.00000 80 D34 0.00770 0.00531 0.000001000.00000 81 D35 -0.01759 -0.00401 0.000001000.00000 82 D36 -0.01489 -0.00626 0.000001000.00000 83 D37 -0.00953 0.00389 0.000001000.00000 84 D38 0.00798 0.00668 0.000001000.00000 85 D39 0.01068 0.00443 0.000001000.00000 86 D40 0.01604 0.01458 0.000001000.00000 87 D41 -0.05595 0.04276 0.000001000.00000 88 D42 -0.05446 0.04821 0.000001000.00000 RFO step: Lambda0=1.623983148D-08 Lambda=-8.87417572D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170731 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 -0.00006 0.00000 0.00006 0.00006 2.61053 R2 2.02941 0.00000 0.00000 0.00002 0.00002 2.02943 R3 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R4 2.61061 0.00000 0.00000 -0.00005 -0.00005 2.61055 R5 2.03408 -0.00002 0.00000 0.00003 0.00003 2.03410 R6 4.04454 0.00001 0.00000 -0.00019 -0.00019 4.04434 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.02999 0.00001 0.00000 0.00003 0.00003 2.03001 R9 2.61049 -0.00001 0.00000 0.00004 0.00004 2.61053 R10 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R11 2.02940 0.00000 0.00000 0.00003 0.00003 2.02943 R12 2.61060 -0.00005 0.00000 0.00001 0.00001 2.61060 R13 2.03412 -0.00005 0.00000 -0.00012 -0.00012 2.03400 R14 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R15 2.02942 0.00000 0.00000 0.00001 0.00001 2.02943 R16 4.04480 0.00005 0.00000 -0.00042 -0.00042 4.04439 A1 2.08851 0.00000 0.00000 -0.00030 -0.00030 2.08821 A2 2.07427 -0.00001 0.00000 0.00012 0.00012 2.07439 A3 2.00187 0.00000 0.00000 -0.00011 -0.00011 2.00176 A4 2.12364 0.00005 0.00000 0.00004 0.00004 2.12368 A5 2.04999 -0.00002 0.00000 -0.00002 -0.00002 2.04998 A6 2.05014 -0.00004 0.00000 -0.00017 -0.00017 2.04997 A7 1.80425 0.00000 0.00000 -0.00009 -0.00009 1.80417 A8 2.08786 -0.00001 0.00000 0.00017 0.00017 2.08803 A9 2.07475 0.00000 0.00000 -0.00023 -0.00023 2.07452 A10 1.76409 0.00002 0.00000 -0.00014 -0.00014 1.76396 A11 1.59497 -0.00001 0.00000 0.00026 0.00026 1.59523 A12 2.00169 0.00000 0.00000 0.00004 0.00004 2.00173 A13 1.80393 0.00001 0.00000 0.00034 0.00034 1.80427 A14 1.59561 -0.00001 0.00000 -0.00049 -0.00049 1.59511 A15 1.76311 0.00003 0.00000 0.00066 0.00066 1.76377 A16 2.07396 0.00001 0.00000 0.00030 0.00030 2.07426 A17 2.08883 -0.00002 0.00000 -0.00044 -0.00044 2.08839 A18 2.00182 0.00000 0.00000 -0.00012 -0.00012 2.00171 A19 2.12337 0.00004 0.00000 0.00021 0.00021 2.12358 A20 2.05026 -0.00003 0.00000 -0.00013 -0.00013 2.05014 A21 2.05030 -0.00002 0.00000 -0.00019 -0.00019 2.05011 A22 2.07443 0.00000 0.00000 -0.00022 -0.00022 2.07421 A23 2.08828 -0.00001 0.00000 0.00001 0.00001 2.08829 A24 2.00166 0.00000 0.00000 0.00000 0.00000 2.00165 A25 1.80376 0.00000 0.00000 0.00030 0.00030 1.80405 A26 1.76376 0.00001 0.00000 0.00024 0.00024 1.76400 A27 1.59507 0.00001 0.00000 0.00004 0.00004 1.59511 A28 1.80432 0.00000 0.00000 0.00004 0.00004 1.80436 A29 1.59402 0.00002 0.00000 0.00059 0.00059 1.59461 A30 1.76475 0.00000 0.00000 -0.00020 -0.00020 1.76456 D1 3.07366 -0.00003 0.00000 -0.00105 -0.00105 3.07261 D2 0.30487 0.00000 0.00000 -0.00058 -0.00058 0.30430 D3 -0.59815 -0.00005 0.00000 -0.00168 -0.00168 -0.59983 D4 2.91625 -0.00002 0.00000 -0.00120 -0.00120 2.91505 D5 -1.12948 0.00003 0.00000 -0.00109 -0.00109 -1.13057 D6 -3.07109 0.00001 0.00000 -0.00094 -0.00094 -3.07203 D7 0.60150 0.00002 0.00000 -0.00091 -0.00091 0.60059 D8 1.63928 0.00000 0.00000 -0.00154 -0.00154 1.63774 D9 -0.30233 -0.00002 0.00000 -0.00139 -0.00139 -0.30371 D10 -2.91292 -0.00001 0.00000 -0.00136 -0.00136 -2.91428 D11 -0.00341 0.00001 0.00000 0.00286 0.00286 -0.00054 D12 2.09290 0.00002 0.00000 0.00308 0.00308 2.09599 D13 -2.17431 0.00002 0.00000 0.00293 0.00293 -2.17138 D14 2.16698 0.00001 0.00000 0.00296 0.00296 2.16994 D15 -2.01990 0.00002 0.00000 0.00318 0.00318 -2.01672 D16 -0.00393 0.00002 0.00000 0.00303 0.00303 -0.00090 D17 -2.10040 0.00001 0.00000 0.00304 0.00304 -2.09736 D18 -0.00410 0.00002 0.00000 0.00327 0.00327 -0.00083 D19 2.01187 0.00002 0.00000 0.00312 0.00312 2.01499 D20 1.13262 -0.00004 0.00000 -0.00186 -0.00186 1.13076 D21 -1.63669 0.00000 0.00000 -0.00149 -0.00149 -1.63819 D22 -0.59867 -0.00003 0.00000 -0.00158 -0.00158 -0.60024 D23 2.91520 0.00001 0.00000 -0.00121 -0.00121 2.91399 D24 3.07324 0.00000 0.00000 -0.00100 -0.00100 3.07223 D25 0.30392 0.00003 0.00000 -0.00064 -0.00064 0.30328 D26 0.60024 0.00005 0.00000 -0.00003 -0.00003 0.60022 D27 -3.07222 0.00004 0.00000 -0.00047 -0.00047 -3.07270 D28 -2.91363 0.00002 0.00000 -0.00038 -0.00038 -2.91401 D29 -0.30291 0.00000 0.00000 -0.00083 -0.00083 -0.30374 D30 1.13250 -0.00004 0.00000 -0.00141 -0.00142 1.13109 D31 -1.63629 -0.00001 0.00000 -0.00094 -0.00094 -1.63722 D32 -0.00312 0.00001 0.00000 0.00251 0.00251 -0.00061 D33 -2.09952 0.00001 0.00000 0.00256 0.00256 -2.09696 D34 2.16803 0.00000 0.00000 0.00245 0.00245 2.17048 D35 -2.17389 0.00001 0.00000 0.00262 0.00262 -2.17127 D36 2.01290 0.00001 0.00000 0.00267 0.00267 2.01557 D37 -0.00273 0.00000 0.00000 0.00256 0.00256 -0.00017 D38 2.09332 0.00001 0.00000 0.00270 0.00270 2.09602 D39 -0.00308 0.00001 0.00000 0.00275 0.00275 -0.00033 D40 -2.01871 0.00000 0.00000 0.00264 0.00264 -2.01607 D41 -1.12955 0.00003 0.00000 -0.00069 -0.00068 -1.13023 D42 1.63976 -0.00001 0.00000 -0.00104 -0.00104 1.63872 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005315 0.001800 NO RMS Displacement 0.001707 0.001200 NO Predicted change in Energy=-4.359345D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095965 -0.567259 0.213922 2 6 0 0.084275 0.351832 1.229376 3 6 0 1.181899 0.301855 2.066702 4 6 0 0.922705 -1.547237 3.112657 5 6 0 -0.252657 -2.049063 2.588209 6 6 0 -0.356043 -2.415975 1.260372 7 1 0 -0.992150 -0.536993 -0.377060 8 1 0 -0.785689 0.878280 1.582442 9 1 0 -1.165161 -1.828641 3.114779 10 1 0 0.500691 -2.842373 0.772320 11 1 0 -1.302400 -2.742343 0.871504 12 1 0 0.767243 -0.948869 -0.299137 13 1 0 1.257266 0.992931 2.885279 14 1 0 2.124002 -0.025550 1.667661 15 1 0 1.858058 -1.920228 2.738494 16 1 0 0.949101 -1.212329 4.132684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381435 0.000000 3 C 2.412694 1.381446 0.000000 4 C 3.225013 2.802887 2.140174 0.000000 5 C 2.803129 2.779253 2.802987 1.381431 0.000000 6 C 2.140198 2.802784 3.225219 2.412646 1.381471 7 H 1.073929 2.128224 3.376704 4.106749 3.409696 8 H 2.106692 1.076402 2.106699 3.338158 3.140864 9 H 3.339047 3.141703 3.338588 2.106745 1.076348 10 H 2.417426 3.253498 3.467801 2.707886 2.119982 11 H 2.572720 3.409525 4.106992 3.376705 2.128302 12 H 1.074237 2.120052 2.708034 3.467355 3.253827 13 H 3.376622 2.128129 1.073934 2.572175 3.409083 14 H 2.708332 2.120141 1.074237 2.417987 3.254308 15 H 3.467304 3.253614 2.417881 1.074246 2.119976 16 H 4.106699 3.409358 2.572009 1.073926 2.128321 6 7 8 9 10 6 C 0.000000 7 H 2.572234 0.000000 8 H 3.337729 2.425958 0.000000 9 H 2.106765 3.727094 3.133604 0.000000 10 H 1.074245 2.977319 4.019245 3.047922 0.000000 11 H 1.073930 2.553182 3.725766 2.426101 1.808585 12 H 2.417900 1.808640 3.048018 4.020324 2.191901 13 H 4.106547 4.247752 2.425736 3.725868 4.443710 14 H 3.468522 3.762030 3.048028 4.020433 3.372131 15 H 2.707924 4.443389 4.019640 3.047922 2.560983 16 H 3.376736 4.956040 3.726107 2.426124 3.761670 11 12 13 14 15 11 H 0.000000 12 H 2.978317 0.000000 13 H 4.955749 3.761810 0.000000 14 H 4.444667 2.561564 1.808626 0.000000 15 H 3.761651 3.370552 2.978085 2.192537 0.000000 16 H 4.247999 4.443368 2.552284 2.977444 1.808615 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 -1.069903 1.206519 0.178627 2 6 0 -1.389542 0.000369 -0.414159 3 6 0 -1.070406 -1.206175 0.178121 4 6 0 1.069768 -1.206470 0.178722 5 6 0 1.389711 -0.000381 -0.414014 6 6 0 1.070295 1.206176 0.178149 7 1 0 -1.276072 2.124258 -0.339612 8 1 0 -1.566178 0.000628 -1.475969 9 1 0 1.567426 -0.000665 -1.475590 10 1 0 1.096128 1.280572 1.249504 11 1 0 1.277110 2.123661 -0.340284 12 1 0 -1.095773 1.280567 1.249997 13 1 0 -1.276539 -2.123494 -0.340887 14 1 0 -1.096960 -1.280997 1.249420 15 1 0 1.095577 -1.280411 1.250109 16 1 0 1.275744 -2.124337 -0.339361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350419 3.7586076 2.3802918 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 228.8322278275 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) = -231.602802356 A.U. after 10 cycles Convg = 0.3917D-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 -0.000047352 0.000004218 0.000044139 2 6 0.000047361 0.000017368 -0.000051558 3 6 -0.000052259 0.000001540 0.000034523 4 6 -0.000010554 0.000043417 -0.000020431 5 6 0.000030923 -0.000097080 -0.000012688 6 6 0.000032037 0.000009610 0.000032808 7 1 -0.000003897 -0.000006812 0.000004130 8 1 0.000027273 -0.000003059 -0.000019258 9 1 -0.000006414 0.000018641 -0.000002866 10 1 -0.000009023 -0.000022708 0.000002192 11 1 -0.000009329 0.000029014 -0.000001916 12 1 0.000001763 0.000017600 -0.000016202 13 1 0.000009602 -0.000001342 0.000000506 14 1 0.000000107 0.000001653 -0.000007510 15 1 0.000004784 0.000003287 0.000007757 16 1 -0.000015024 -0.000015346 0.000006373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097080 RMS 0.000026199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032684 RMS 0.000011974 Search for a saddle point. Step number 45 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 26 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.20328 0.00303 0.00927 0.01564 0.01720 Eigenvalues --- 0.02092 0.03088 0.03737 0.04311 0.04594 Eigenvalues --- 0.05019 0.05241 0.05512 0.06019 0.06195 Eigenvalues --- 0.06304 0.06731 0.07151 0.07416 0.07582 Eigenvalues --- 0.07744 0.08927 0.10693 0.10964 0.11508 Eigenvalues --- 0.15661 0.17408 0.20592 0.28241 0.33714 Eigenvalues --- 0.35028 0.35150 0.35230 0.35490 0.35769 Eigenvalues --- 0.35778 0.35939 0.35971 0.36360 0.41126 Eigenvalues --- 0.45250 0.472811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 R9 1 0.57286 -0.54557 -0.24079 0.23517 0.22974 R12 D9 D1 D29 A25 1 -0.22744 -0.11930 -0.10616 0.10006 -0.09809 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05289 -0.24079 0.00001 -0.20328 2 R2 0.00409 0.00227 0.00001 0.00303 3 R3 0.00300 0.00285 0.00001 0.00927 4 R4 -0.05333 0.23517 -0.00001 0.01564 5 R5 0.00000 -0.00539 0.00000 0.01720 6 R6 0.58261 -0.54557 -0.00001 0.02092 7 R7 -0.00409 -0.00207 -0.00002 0.03088 8 R8 -0.00300 -0.00245 -0.00001 0.03737 9 R9 -0.05290 0.22974 0.00001 0.04311 10 R10 -0.00300 -0.00256 0.00003 0.04594 11 R11 -0.00409 -0.00135 -0.00001 0.05019 12 R12 0.05334 -0.22744 0.00001 0.05241 13 R13 0.00000 0.00062 -0.00001 0.05512 14 R14 0.00300 0.00336 -0.00002 0.06019 15 R15 0.00409 0.00148 0.00001 0.06195 16 R16 -0.58256 0.57286 0.00000 0.06304 17 A1 -0.03718 0.03832 0.00000 0.06731 18 A2 -0.00706 0.03371 -0.00001 0.07151 19 A3 -0.02681 -0.00249 0.00000 0.07416 20 A4 -0.00040 0.01291 0.00000 0.07582 21 A5 -0.00657 -0.00783 0.00001 0.07744 22 A6 0.00694 -0.01379 0.00002 0.08927 23 A7 -0.10931 0.09550 0.00004 0.10693 24 A8 0.05215 -0.04208 -0.00004 0.10964 25 A9 0.02249 -0.02575 -0.00001 0.11508 26 A10 -0.05169 0.00365 -0.00002 0.15661 27 A11 -0.00919 0.02931 -0.00001 0.17408 28 A12 0.01333 0.00200 0.00005 0.20592 29 A13 -0.11044 0.07944 -0.00001 0.28241 30 A14 0.00936 0.03814 0.00003 0.33714 31 A15 -0.03365 0.01338 0.00000 0.35028 32 A16 0.00705 -0.01777 0.00000 0.35150 33 A17 0.03719 -0.05148 0.00000 0.35230 34 A18 0.02680 0.00328 0.00000 0.35490 35 A19 0.00041 0.00450 0.00000 0.35769 36 A20 0.00657 -0.00611 0.00000 0.35778 37 A21 -0.00694 0.00353 0.00000 0.35939 38 A22 -0.02246 0.02529 0.00001 0.35971 39 A23 -0.05224 0.04146 -0.00002 0.36360 40 A24 -0.01333 -0.00047 0.00000 0.41126 41 A25 0.11040 -0.09809 -0.00002 0.45250 42 A26 0.03366 -0.00384 -0.00004 0.47281 43 A27 -0.00932 -0.03335 0.000001000.00000 44 A28 0.10928 -0.08236 0.000001000.00000 45 A29 0.00925 -0.03601 0.000001000.00000 46 A30 0.05167 -0.01164 0.000001000.00000 47 D1 0.15691 -0.10616 0.000001000.00000 48 D2 0.15561 -0.07681 0.000001000.00000 49 D3 0.00265 0.03635 0.000001000.00000 50 D4 0.00135 0.06570 0.000001000.00000 51 D5 0.05584 -0.03954 0.000001000.00000 52 D6 0.17218 -0.09116 0.000001000.00000 53 D7 -0.01289 0.04379 0.000001000.00000 54 D8 0.05440 -0.06768 0.000001000.00000 55 D9 0.17074 -0.11930 0.000001000.00000 56 D10 -0.01434 0.01565 0.000001000.00000 57 D11 0.00022 -0.01292 0.000001000.00000 58 D12 -0.00808 -0.00720 0.000001000.00000 59 D13 0.01752 0.00647 0.000001000.00000 60 D14 -0.00773 -0.01964 0.000001000.00000 61 D15 -0.01602 -0.01392 0.000001000.00000 62 D16 0.00957 -0.00025 0.000001000.00000 63 D17 -0.00237 -0.01045 0.000001000.00000 64 D18 -0.01067 -0.00474 0.000001000.00000 65 D19 0.01492 0.00894 0.000001000.00000 66 D20 -0.05501 0.04630 0.000001000.00000 67 D21 -0.05374 0.03986 0.000001000.00000 68 D22 -0.00260 -0.04053 0.000001000.00000 69 D23 -0.00133 -0.04697 0.000001000.00000 70 D24 -0.15687 0.09431 0.000001000.00000 71 D25 -0.15560 0.08787 0.000001000.00000 72 D26 0.01284 -0.04066 0.000001000.00000 73 D27 -0.17222 0.09557 0.000001000.00000 74 D28 0.01432 -0.03617 0.000001000.00000 75 D29 -0.17074 0.10006 0.000001000.00000 76 D30 0.05510 -0.05068 0.000001000.00000 77 D31 0.05380 -0.02133 0.000001000.00000 78 D32 -0.00024 -0.00206 0.000001000.00000 79 D33 0.00239 -0.00436 0.000001000.00000 80 D34 0.00776 0.00576 0.000001000.00000 81 D35 -0.01753 -0.00351 0.000001000.00000 82 D36 -0.01491 -0.00581 0.000001000.00000 83 D37 -0.00954 0.00431 0.000001000.00000 84 D38 0.00805 0.00712 0.000001000.00000 85 D39 0.01068 0.00483 0.000001000.00000 86 D40 0.01604 0.01494 0.000001000.00000 87 D41 -0.05589 0.04290 0.000001000.00000 88 D42 -0.05441 0.04738 0.000001000.00000 RFO step: Lambda0=1.034002176D-09 Lambda=-1.67412696D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049267 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 -0.00002 0.00000 0.00001 0.00001 2.61055 R2 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R3 2.03001 0.00000 0.00000 0.00001 0.00001 2.03003 R4 2.61055 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R5 2.03410 -0.00003 0.00000 -0.00007 -0.00007 2.03404 R6 4.04434 0.00001 0.00000 -0.00015 -0.00015 4.04419 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03003 R9 2.61053 -0.00001 0.00000 0.00003 0.00003 2.61056 R10 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R11 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.61060 -0.00003 0.00000 -0.00005 -0.00005 2.61056 R13 2.03400 0.00001 0.00000 0.00004 0.00004 2.03404 R14 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R15 2.02943 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04439 0.00002 0.00000 -0.00030 -0.00030 4.04409 A1 2.08821 0.00000 0.00000 -0.00008 -0.00008 2.08813 A2 2.07439 0.00000 0.00000 0.00002 0.00002 2.07441 A3 2.00176 0.00000 0.00000 -0.00009 -0.00009 2.00167 A4 2.12368 0.00003 0.00000 0.00005 0.00005 2.12372 A5 2.04998 -0.00002 0.00000 -0.00003 -0.00003 2.04994 A6 2.04997 -0.00002 0.00000 -0.00006 -0.00006 2.04991 A7 1.80417 0.00000 0.00000 0.00009 0.00009 1.80425 A8 2.08803 0.00000 0.00000 0.00006 0.00006 2.08810 A9 2.07452 0.00000 0.00000 -0.00007 -0.00007 2.07445 A10 1.76396 0.00001 0.00000 0.00001 0.00001 1.76397 A11 1.59523 -0.00001 0.00000 -0.00003 -0.00003 1.59520 A12 2.00173 0.00000 0.00000 -0.00004 -0.00004 2.00169 A13 1.80427 0.00000 0.00000 0.00011 0.00011 1.80439 A14 1.59511 0.00000 0.00000 -0.00010 -0.00010 1.59501 A15 1.76377 0.00001 0.00000 0.00024 0.00024 1.76402 A16 2.07426 0.00000 0.00000 0.00012 0.00012 2.07438 A17 2.08839 -0.00001 0.00000 -0.00021 -0.00021 2.08817 A18 2.00171 0.00000 0.00000 -0.00004 -0.00004 2.00167 A19 2.12358 0.00002 0.00000 0.00014 0.00014 2.12372 A20 2.05014 -0.00002 0.00000 -0.00018 -0.00018 2.04996 A21 2.05011 -0.00001 0.00000 -0.00010 -0.00010 2.05001 A22 2.07421 0.00001 0.00000 0.00003 0.00003 2.07424 A23 2.08829 -0.00001 0.00000 -0.00005 -0.00005 2.08823 A24 2.00165 0.00000 0.00000 -0.00002 -0.00002 2.00163 A25 1.80405 0.00000 0.00000 0.00021 0.00021 1.80426 A26 1.76400 0.00000 0.00000 0.00004 0.00004 1.76405 A27 1.59511 0.00000 0.00000 0.00005 0.00005 1.59516 A28 1.80436 0.00000 0.00000 0.00005 0.00005 1.80442 A29 1.59461 0.00001 0.00000 0.00037 0.00037 1.59498 A30 1.76456 -0.00001 0.00000 -0.00033 -0.00033 1.76422 D1 3.07261 -0.00002 0.00000 -0.00049 -0.00049 3.07212 D2 0.30430 0.00000 0.00000 -0.00032 -0.00032 0.30397 D3 -0.59983 -0.00003 0.00000 -0.00084 -0.00084 -0.60067 D4 2.91505 -0.00001 0.00000 -0.00067 -0.00067 2.91437 D5 -1.13057 0.00002 0.00000 -0.00004 -0.00004 -1.13061 D6 -3.07203 0.00001 0.00000 -0.00015 -0.00015 -3.07217 D7 0.60059 0.00001 0.00000 -0.00004 -0.00004 0.60055 D8 1.63774 0.00001 0.00000 -0.00020 -0.00020 1.63754 D9 -0.30371 0.00000 0.00000 -0.00031 -0.00031 -0.30402 D10 -2.91428 0.00000 0.00000 -0.00020 -0.00020 -2.91448 D11 -0.00054 0.00000 0.00000 0.00079 0.00079 0.00025 D12 2.09599 0.00000 0.00000 0.00091 0.00091 2.09690 D13 -2.17138 0.00000 0.00000 0.00088 0.00088 -2.17050 D14 2.16994 0.00000 0.00000 0.00090 0.00090 2.17084 D15 -2.01672 0.00001 0.00000 0.00102 0.00102 -2.01570 D16 -0.00090 0.00001 0.00000 0.00099 0.00099 0.00009 D17 -2.09736 0.00000 0.00000 0.00085 0.00085 -2.09651 D18 -0.00083 0.00001 0.00000 0.00097 0.00097 0.00014 D19 2.01499 0.00001 0.00000 0.00094 0.00094 2.01593 D20 1.13076 -0.00001 0.00000 -0.00064 -0.00064 1.13012 D21 -1.63819 0.00001 0.00000 -0.00019 -0.00019 -1.63838 D22 -0.60024 -0.00001 0.00000 -0.00063 -0.00063 -0.60088 D23 2.91399 0.00001 0.00000 -0.00018 -0.00018 2.91381 D24 3.07223 0.00000 0.00000 -0.00036 -0.00036 3.07187 D25 0.30328 0.00002 0.00000 0.00009 0.00009 0.30337 D26 0.60022 0.00003 0.00000 0.00040 0.00040 0.60062 D27 -3.07270 0.00003 0.00000 0.00032 0.00032 -3.07237 D28 -2.91401 0.00001 0.00000 -0.00007 -0.00007 -2.91408 D29 -0.30374 0.00001 0.00000 -0.00015 -0.00015 -0.30389 D30 1.13109 -0.00002 0.00000 -0.00065 -0.00065 1.13044 D31 -1.63722 -0.00001 0.00000 -0.00048 -0.00048 -1.63771 D32 -0.00061 0.00001 0.00000 0.00072 0.00072 0.00011 D33 -2.09696 0.00000 0.00000 0.00057 0.00057 -2.09639 D34 2.17048 0.00000 0.00000 0.00054 0.00054 2.17103 D35 -2.17127 0.00001 0.00000 0.00071 0.00071 -2.17055 D36 2.01557 0.00000 0.00000 0.00056 0.00056 2.01613 D37 -0.00017 -0.00001 0.00000 0.00054 0.00054 0.00036 D38 2.09602 0.00001 0.00000 0.00079 0.00079 2.09681 D39 -0.00033 0.00000 0.00000 0.00064 0.00064 0.00031 D40 -2.01607 0.00000 0.00000 0.00061 0.00061 -2.01546 D41 -1.13023 0.00001 0.00000 -0.00008 -0.00008 -1.13031 D42 1.63872 -0.00001 0.00000 -0.00055 -0.00055 1.63818 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001698 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-8.319993D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 1.5042 1.3335 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1402 1.5481 3.3637 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 1.5042 1.3335 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0763 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1402 3.3637 1.5481 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6459 121.8716 115.8234 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8538 121.6501 116.1121 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6924 116.4778 106.6526 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6778 125.2791 125.2791 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.455 118.9851 115.7312 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4547 115.7312 118.9851 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3711 100.0 60.9957 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6355 109.7899 121.8716 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8612 109.7316 121.6501 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0672 114.4411 98.0374 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3998 116.0053 111.9917 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6906 106.6526 116.4778 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3773 100.0 60.9957 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3932 109.6088 111.9917 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0567 108.1945 98.0374 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8463 116.1121 121.6501 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6557 115.8234 121.8716 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6894 106.6526 116.4778 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6721 125.2791 125.2791 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4642 115.7312 118.9851 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4626 118.9851 115.7312 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8435 121.6501 109.7316 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6501 121.8716 109.7899 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6862 116.4778 106.6526 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3646 60.9957 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0698 98.0374 108.1945 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3933 111.9917 109.6088 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3825 60.9957 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3646 111.9917 116.0053 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.1016 98.0374 114.4411 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0475 179.5691 -125.4726 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4349 0.3778 55.3127 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.3675 -0.7086 0.8082 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 167.0198 -179.8998 -178.4065 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7769 -118.5789 -98.5703 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0141 120.76 -179.5691 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4114 3.8486 0.7086 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8358 60.6357 80.621 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4014 -60.0253 -0.3778 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9759 -176.9367 179.8998 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0312 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.0911 122.4966 115.034 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.4109 -121.5708 -122.1028 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3283 117.2436 122.1028 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5494 -120.2598 -122.8632 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.0515 -4.3272 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1699 -117.8697 -115.034 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.0475 4.6269 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4504 120.5595 122.8632 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7879 118.5789 98.5703 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8612 -60.6357 -80.621 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.3913 0.8082 -0.7086 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9596 -178.4065 -179.8998 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.026 -125.4726 179.5691 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3768 55.3127 0.3778 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.3899 0.7086 3.8486 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0525 -179.5691 120.76 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9607 179.8998 -176.9367 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.403 -0.3778 -60.0253 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.8066 98.5703 118.5789 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.806 -80.621 -60.6357 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.0351 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.147 -115.034 -117.8697 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3596 122.1028 117.2436 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.4044 -122.1028 -121.5708 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4836 122.8632 120.5595 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -0.0098 0.0 -4.3272 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.093 115.034 122.4966 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -0.019 0.0 4.6269 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5124 -122.8632 -120.2598 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7574 -98.5703 -118.5789 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.892 80.621 60.6357 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095965 -0.567259 0.213922 2 6 0 0.084275 0.351832 1.229376 3 6 0 1.181899 0.301855 2.066702 4 6 0 0.922705 -1.547237 3.112657 5 6 0 -0.252657 -2.049063 2.588209 6 6 0 -0.356043 -2.415975 1.260372 7 1 0 -0.992150 -0.536993 -0.377060 8 1 0 -0.785689 0.878280 1.582442 9 1 0 -1.165161 -1.828641 3.114779 10 1 0 0.500691 -2.842373 0.772320 11 1 0 -1.302400 -2.742343 0.871504 12 1 0 0.767243 -0.948869 -0.299137 13 1 0 1.257266 0.992931 2.885279 14 1 0 2.124002 -0.025550 1.667661 15 1 0 1.858058 -1.920228 2.738494 16 1 0 0.949101 -1.212329 4.132684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381435 0.000000 3 C 2.412694 1.381446 0.000000 4 C 3.225013 2.802887 2.140174 0.000000 5 C 2.803129 2.779253 2.802987 1.381431 0.000000 6 C 2.140198 2.802784 3.225219 2.412646 1.381471 7 H 1.073929 2.128224 3.376704 4.106749 3.409696 8 H 2.106692 1.076402 2.106699 3.338158 3.140864 9 H 3.339047 3.141703 3.338588 2.106745 1.076348 10 H 2.417426 3.253498 3.467801 2.707886 2.119982 11 H 2.572720 3.409525 4.106992 3.376705 2.128302 12 H 1.074237 2.120052 2.708034 3.467355 3.253827 13 H 3.376622 2.128129 1.073934 2.572175 3.409083 14 H 2.708332 2.120141 1.074237 2.417987 3.254308 15 H 3.467304 3.253614 2.417881 1.074246 2.119976 16 H 4.106699 3.409358 2.572009 1.073926 2.128321 6 7 8 9 10 6 C 0.000000 7 H 2.572234 0.000000 8 H 3.337729 2.425958 0.000000 9 H 2.106765 3.727094 3.133604 0.000000 10 H 1.074245 2.977319 4.019245 3.047922 0.000000 11 H 1.073930 2.553182 3.725766 2.426101 1.808585 12 H 2.417900 1.808640 3.048018 4.020324 2.191901 13 H 4.106547 4.247752 2.425736 3.725868 4.443710 14 H 3.468522 3.762030 3.048028 4.020433 3.372131 15 H 2.707924 4.443389 4.019640 3.047922 2.560983 16 H 3.376736 4.956040 3.726107 2.426124 3.761670 11 12 13 14 15 11 H 0.000000 12 H 2.978317 0.000000 13 H 4.955749 3.761810 0.000000 14 H 4.444667 2.561564 1.808626 0.000000 15 H 3.761651 3.370552 2.978085 2.192537 0.000000 16 H 4.247999 4.443368 2.552284 2.977444 1.808615 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 -1.069903 1.206519 0.178627 2 6 0 -1.389542 0.000369 -0.414159 3 6 0 -1.070406 -1.206175 0.178121 4 6 0 1.069768 -1.206470 0.178722 5 6 0 1.389711 -0.000381 -0.414014 6 6 0 1.070295 1.206176 0.178149 7 1 0 -1.276072 2.124258 -0.339612 8 1 0 -1.566178 0.000628 -1.475969 9 1 0 1.567426 -0.000665 -1.475590 10 1 0 1.096128 1.280572 1.249504 11 1 0 1.277110 2.123661 -0.340284 12 1 0 -1.095773 1.280567 1.249997 13 1 0 -1.276539 -2.123494 -0.340887 14 1 0 -1.096960 -1.280997 1.249420 15 1 0 1.095577 -1.280411 1.250109 16 1 0 1.275744 -2.124337 -0.339361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350419 3.7586076 2.3802918 ********************************************************************** 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 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03910 -0.94465 -0.87852 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66473 -0.62741 -0.61202 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52286 -0.50444 -0.48523 Alpha occ. eigenvalues -- -0.47664 -0.31343 -0.29215 Alpha virt. eigenvalues -- 0.14567 0.17062 0.26440 0.28737 0.30579 Alpha virt. eigenvalues -- 0.31837 0.34068 0.35701 0.37636 0.38686 Alpha virt. eigenvalues -- 0.38924 0.42537 0.43025 0.48107 0.53556 Alpha virt. eigenvalues -- 0.59314 0.63303 0.84105 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96901 0.98629 1.00490 1.01013 1.07034 Alpha virt. eigenvalues -- 1.08306 1.09469 1.12980 1.16180 1.18647 Alpha virt. eigenvalues -- 1.25694 1.25788 1.31742 1.32589 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37295 1.37368 1.40834 1.41340 Alpha virt. eigenvalues -- 1.43860 1.46687 1.47399 1.61229 1.78607 Alpha virt. eigenvalues -- 1.84857 1.86650 1.97384 2.11081 2.63469 Alpha virt. eigenvalues -- 2.69588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342082 0.439234 -0.105830 -0.020001 -0.032977 0.081151 2 C 0.439234 5.282026 0.439236 -0.033000 -0.086085 -0.032997 3 C -0.105830 0.439236 5.342133 0.081143 -0.032991 -0.020001 4 C -0.020001 -0.033000 0.081143 5.342053 0.439242 -0.105842 5 C -0.032977 -0.086085 -0.032991 0.439242 5.282092 0.439247 6 C 0.081151 -0.032997 -0.020001 -0.105842 0.439247 5.342065 7 H 0.392461 -0.044219 0.003246 0.000120 0.000415 -0.009486 8 H -0.043456 0.407751 -0.043454 0.000476 -0.000291 0.000473 9 H 0.000472 -0.000294 0.000474 -0.043434 0.407743 -0.043433 10 H -0.016293 -0.000077 0.000333 0.000911 -0.054331 0.395203 11 H -0.009472 0.000416 0.000120 0.003245 -0.044211 0.392465 12 H 0.395201 -0.054315 0.000910 0.000333 -0.000072 -0.016275 13 H 0.003248 -0.044241 0.392464 -0.009486 0.000416 0.000120 14 H 0.000906 -0.054290 0.395195 -0.016259 -0.000073 0.000331 15 H 0.000332 -0.000077 -0.016272 0.395212 -0.054327 0.000909 16 H 0.000120 0.000417 -0.009490 0.392460 -0.044209 0.003245 7 8 9 10 11 12 1 C 0.392461 -0.043456 0.000472 -0.016293 -0.009472 0.395201 2 C -0.044219 0.407751 -0.000294 -0.000077 0.000416 -0.054315 3 C 0.003246 -0.043454 0.000474 0.000333 0.000120 0.000910 4 C 0.000120 0.000476 -0.043434 0.000911 0.003245 0.000333 5 C 0.000415 -0.000291 0.407743 -0.054331 -0.044211 -0.000072 6 C -0.009486 0.000473 -0.043433 0.395203 0.392465 -0.016275 7 H 0.468297 -0.002366 -0.000007 0.000226 -0.000080 -0.023477 8 H -0.002366 0.469710 0.000042 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000042 0.469662 0.002373 -0.002366 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477452 -0.023484 -0.001574 11 H -0.000080 -0.000007 -0.002366 -0.023484 0.468316 0.000226 12 H -0.023477 0.002373 -0.000006 -0.001574 0.000226 0.477427 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002372 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002365 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000906 0.000332 0.000120 2 C -0.044241 -0.054290 -0.000077 0.000417 3 C 0.392464 0.395195 -0.016272 -0.009490 4 C -0.009486 -0.016259 0.395212 0.392460 5 C 0.000416 -0.000073 -0.054327 -0.044209 6 C 0.000120 0.000331 0.000909 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002365 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468338 -0.023481 0.000226 -0.000081 14 H -0.023481 0.477382 -0.001572 0.000225 15 H 0.000226 -0.001572 0.477420 -0.023480 16 H -0.000081 0.000225 -0.023480 0.468293 Mulliken atomic charges: 1 1 C -0.427180 2 C -0.219484 3 C -0.427215 4 C -0.427171 5 C -0.219588 6 C -0.427175 7 H 0.214963 8 H 0.208765 9 H 0.208780 10 H 0.217623 11 H 0.214923 12 H 0.217606 13 H 0.214944 14 H 0.217627 15 H 0.217619 16 H 0.214963 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005389 2 C -0.010719 3 C 0.005356 4 C 0.005411 5 C -0.010808 6 C 0.005371 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0002 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8232 YY= -35.7154 ZZ= -36.1423 XY= 0.0017 XZ= -0.0024 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9296 YY= 3.1783 ZZ= 2.7513 XY= 0.0017 XZ= -0.0024 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0053 YYY= -0.0001 ZZZ= 1.4116 XYY= 0.0009 XXY= 0.0030 XXZ= -2.2479 XZZ= -0.0005 YZZ= -0.0015 YYZ= -1.4209 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1781 YYYY= -307.7361 ZZZZ= -89.1506 XXXY= 0.0132 XXXZ= -0.0182 YYYX= 0.0001 YYYZ= 0.0012 ZZZX= -0.0051 ZZZY= -0.0006 XXYY= -116.4628 XXZZ= -76.0010 YYZZ= -68.2354 XXYZ= -0.0041 YYXZ= -0.0020 ZZXY= 0.0036 N-N= 2.288322278275D+02 E-N=-9.960100780654D+02 KE= 2.312134964561D+02 1|1|UNPC-CHWS-LAP03|FTS|RHF|3-21G|C6H10|MR308|11-Feb-2011|0||# opt=(ca lcfc,qst2,noeigen) freq hf/3-21g geom=connectivity||boat_ts3_opt_mr308 ||0,1|C,-0.0959653346,-0.5672592117,0.21392173|C,0.0842748225,0.351832 396,1.2293757285|C,1.1818994013,0.301855235,2.0667022612|C,0.922704713 5,-1.5472369595,3.1126567071|C,-0.252656818,-2.0490633245,2.5882086183 |C,-0.3560433058,-2.4159745707,1.2603717784|H,-0.9921501654,-0.5369927 457,-0.3770602906|H,-0.785689465,0.8782797471,1.5824420124|H,-1.165160 9187,-1.828641262,3.1147787172|H,0.5006907836,-2.8423730091,0.77232024 1|H,-1.302400129,-2.7423431044,0.8715044852|H,0.7672430181,-0.94886901 7,-0.2991373588|H,1.2572658548,0.9929309654,2.8852790886|H,2.124002140 8,-0.0255496209,1.6676614964|H,1.8580576456,-1.9202282111,2.7384943272 |H,0.9491012392,-1.2123285291,4.132683939||Version=IA32W-G09RevB.01|St ate=1-A|HF=-231.6028024|RMSD=3.917e-009|RMSF=2.620e-005|Dipole=0.05233 63,-0.0219811,-0.0257038|Quadrupole=2.039903,-2.7308678,0.6909648,-0.6 146762,0.5110709,2.8132218|PG=C01 [X(C6H10)]||@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 10 minutes 8.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 11 19:41:06 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; ------------------ boat_ts3_opt_mr308 ------------------ Redundant internal coordinates taken from checkpoint file: Z:\Module 3\boat_ts4_opt_mr308.chk Charge = 0 Multiplicity = 1 C,0,-0.0959653346,-0.5672592117,0.21392173 C,0,0.0842748225,0.351832396,1.2293757285 C,0,1.1818994013,0.301855235,2.0667022612 C,0,0.9227047135,-1.5472369595,3.1126567071 C,0,-0.252656818,-2.0490633245,2.5882086183 C,0,-0.3560433058,-2.4159745707,1.2603717784 H,0,-0.9921501654,-0.5369927457,-0.3770602906 H,0,-0.785689465,0.8782797471,1.5824420124 H,0,-1.1651609187,-1.828641262,3.1147787172 H,0,0.5006907836,-2.8423730091,0.772320241 H,0,-1.302400129,-2.7423431044,0.8715044852 H,0,0.7672430181,-0.948869017,-0.2991373588 H,0,1.2572658548,0.9929309654,2.8852790886 H,0,2.1240021408,-0.0255496209,1.6676614964 H,0,1.8580576456,-1.9202282111,2.7384943272 H,0,0.9491012392,-1.2123285291,4.132683939 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 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) 1.0763 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) 2.1402 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6459 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8538 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6924 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6778 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.455 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4547 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3711 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6355 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8612 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0672 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3998 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6906 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3773 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3932 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0567 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8463 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6557 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6894 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6721 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4642 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4626 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8435 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6501 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6862 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3646 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0698 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3933 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3825 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3646 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.1016 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0475 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4349 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.3675 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 167.0198 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7769 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0141 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4114 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8358 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4014 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9759 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.0312 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.0911 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.4109 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3283 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.5494 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) -0.0515 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1699 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) -0.0475 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4504 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7879 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8612 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.3913 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9596 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.026 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.3768 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.3899 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0525 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9607 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.403 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.8066 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.806 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) -0.0351 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.147 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3596 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.4044 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4836 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) -0.0098 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.093 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) -0.019 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.5124 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7574 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.892 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 -0.095965 -0.567259 0.213922 2 6 0 0.084275 0.351832 1.229376 3 6 0 1.181899 0.301855 2.066702 4 6 0 0.922705 -1.547237 3.112657 5 6 0 -0.252657 -2.049063 2.588209 6 6 0 -0.356043 -2.415975 1.260372 7 1 0 -0.992150 -0.536993 -0.377060 8 1 0 -0.785689 0.878280 1.582442 9 1 0 -1.165161 -1.828641 3.114779 10 1 0 0.500691 -2.842373 0.772320 11 1 0 -1.302400 -2.742343 0.871504 12 1 0 0.767243 -0.948869 -0.299137 13 1 0 1.257266 0.992931 2.885279 14 1 0 2.124002 -0.025550 1.667661 15 1 0 1.858058 -1.920228 2.738494 16 1 0 0.949101 -1.212329 4.132684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381435 0.000000 3 C 2.412694 1.381446 0.000000 4 C 3.225013 2.802887 2.140174 0.000000 5 C 2.803129 2.779253 2.802987 1.381431 0.000000 6 C 2.140198 2.802784 3.225219 2.412646 1.381471 7 H 1.073929 2.128224 3.376704 4.106749 3.409696 8 H 2.106692 1.076402 2.106699 3.338158 3.140864 9 H 3.339047 3.141703 3.338588 2.106745 1.076348 10 H 2.417426 3.253498 3.467801 2.707886 2.119982 11 H 2.572720 3.409525 4.106992 3.376705 2.128302 12 H 1.074237 2.120052 2.708034 3.467355 3.253827 13 H 3.376622 2.128129 1.073934 2.572175 3.409083 14 H 2.708332 2.120141 1.074237 2.417987 3.254308 15 H 3.467304 3.253614 2.417881 1.074246 2.119976 16 H 4.106699 3.409358 2.572009 1.073926 2.128321 6 7 8 9 10 6 C 0.000000 7 H 2.572234 0.000000 8 H 3.337729 2.425958 0.000000 9 H 2.106765 3.727094 3.133604 0.000000 10 H 1.074245 2.977319 4.019245 3.047922 0.000000 11 H 1.073930 2.553182 3.725766 2.426101 1.808585 12 H 2.417900 1.808640 3.048018 4.020324 2.191901 13 H 4.106547 4.247752 2.425736 3.725868 4.443710 14 H 3.468522 3.762030 3.048028 4.020433 3.372131 15 H 2.707924 4.443389 4.019640 3.047922 2.560983 16 H 3.376736 4.956040 3.726107 2.426124 3.761670 11 12 13 14 15 11 H 0.000000 12 H 2.978317 0.000000 13 H 4.955749 3.761810 0.000000 14 H 4.444667 2.561564 1.808626 0.000000 15 H 3.761651 3.370552 2.978085 2.192537 0.000000 16 H 4.247999 4.443368 2.552284 2.977444 1.808615 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 -1.069903 1.206519 0.178627 2 6 0 -1.389542 0.000369 -0.414159 3 6 0 -1.070406 -1.206175 0.178121 4 6 0 1.069768 -1.206470 0.178722 5 6 0 1.389711 -0.000381 -0.414014 6 6 0 1.070295 1.206176 0.178149 7 1 0 -1.276072 2.124258 -0.339612 8 1 0 -1.566178 0.000628 -1.475969 9 1 0 1.567426 -0.000665 -1.475590 10 1 0 1.096128 1.280572 1.249504 11 1 0 1.277110 2.123661 -0.340284 12 1 0 -1.095773 1.280567 1.249997 13 1 0 -1.276539 -2.123494 -0.340887 14 1 0 -1.096960 -1.280997 1.249420 15 1 0 1.095577 -1.280411 1.250109 16 1 0 1.275744 -2.124337 -0.339361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350419 3.7586076 2.3802918 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 228.8322278275 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: Z:\Module 3\boat_ts4_opt_mr308.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) = -231.602802356 A.U. after 1 cycles Convg = 0.4843D-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= 8.25D-03 6.14D-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= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.93D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.11D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-14 4.67D-08. Inverted reduced A of dimension 31 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 9.92D-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= 6.58D-12 4.89D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.66D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 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 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03910 -0.94465 -0.87852 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66473 -0.62741 -0.61202 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52286 -0.50444 -0.48523 Alpha occ. eigenvalues -- -0.47664 -0.31343 -0.29215 Alpha virt. eigenvalues -- 0.14567 0.17062 0.26440 0.28737 0.30579 Alpha virt. eigenvalues -- 0.31837 0.34068 0.35701 0.37636 0.38686 Alpha virt. eigenvalues -- 0.38924 0.42537 0.43025 0.48107 0.53556 Alpha virt. eigenvalues -- 0.59314 0.63303 0.84105 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96901 0.98629 1.00490 1.01013 1.07034 Alpha virt. eigenvalues -- 1.08306 1.09469 1.12980 1.16180 1.18647 Alpha virt. eigenvalues -- 1.25694 1.25788 1.31742 1.32589 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37295 1.37368 1.40834 1.41340 Alpha virt. eigenvalues -- 1.43860 1.46687 1.47399 1.61229 1.78607 Alpha virt. eigenvalues -- 1.84857 1.86650 1.97384 2.11081 2.63469 Alpha virt. eigenvalues -- 2.69588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342082 0.439234 -0.105830 -0.020001 -0.032977 0.081151 2 C 0.439234 5.282026 0.439236 -0.033000 -0.086085 -0.032997 3 C -0.105830 0.439236 5.342133 0.081143 -0.032991 -0.020001 4 C -0.020001 -0.033000 0.081143 5.342053 0.439242 -0.105842 5 C -0.032977 -0.086085 -0.032991 0.439242 5.282092 0.439247 6 C 0.081151 -0.032997 -0.020001 -0.105842 0.439247 5.342065 7 H 0.392461 -0.044219 0.003246 0.000120 0.000415 -0.009486 8 H -0.043456 0.407751 -0.043454 0.000476 -0.000291 0.000473 9 H 0.000472 -0.000294 0.000474 -0.043434 0.407743 -0.043433 10 H -0.016293 -0.000077 0.000333 0.000911 -0.054331 0.395203 11 H -0.009472 0.000416 0.000120 0.003245 -0.044211 0.392465 12 H 0.395201 -0.054315 0.000910 0.000333 -0.000072 -0.016275 13 H 0.003248 -0.044241 0.392464 -0.009486 0.000416 0.000120 14 H 0.000906 -0.054290 0.395195 -0.016259 -0.000073 0.000331 15 H 0.000332 -0.000077 -0.016272 0.395212 -0.054327 0.000909 16 H 0.000120 0.000417 -0.009490 0.392460 -0.044209 0.003245 7 8 9 10 11 12 1 C 0.392461 -0.043456 0.000472 -0.016293 -0.009472 0.395201 2 C -0.044219 0.407751 -0.000294 -0.000077 0.000416 -0.054315 3 C 0.003246 -0.043454 0.000474 0.000333 0.000120 0.000910 4 C 0.000120 0.000476 -0.043434 0.000911 0.003245 0.000333 5 C 0.000415 -0.000291 0.407743 -0.054331 -0.044211 -0.000072 6 C -0.009486 0.000473 -0.043433 0.395203 0.392465 -0.016275 7 H 0.468297 -0.002366 -0.000007 0.000226 -0.000080 -0.023477 8 H -0.002366 0.469710 0.000042 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000042 0.469662 0.002373 -0.002366 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477452 -0.023484 -0.001574 11 H -0.000080 -0.000007 -0.002366 -0.023484 0.468316 0.000226 12 H -0.023477 0.002373 -0.000006 -0.001574 0.000226 0.477427 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002372 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002365 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000906 0.000332 0.000120 2 C -0.044241 -0.054290 -0.000077 0.000417 3 C 0.392464 0.395195 -0.016272 -0.009490 4 C -0.009486 -0.016259 0.395212 0.392460 5 C 0.000416 -0.000073 -0.054327 -0.044209 6 C 0.000120 0.000331 0.000909 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002365 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468338 -0.023481 0.000226 -0.000081 14 H -0.023481 0.477382 -0.001572 0.000225 15 H 0.000226 -0.001572 0.477420 -0.023480 16 H -0.000081 0.000225 -0.023480 0.468293 Mulliken atomic charges: 1 1 C -0.427180 2 C -0.219484 3 C -0.427215 4 C -0.427171 5 C -0.219588 6 C -0.427175 7 H 0.214963 8 H 0.208765 9 H 0.208780 10 H 0.217623 11 H 0.214923 12 H 0.217606 13 H 0.214944 14 H 0.217627 15 H 0.217619 16 H 0.214963 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005389 2 C -0.010719 3 C 0.005356 4 C 0.005411 5 C -0.010808 6 C 0.005371 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064364 2 C -0.168830 3 C 0.064289 4 C 0.064332 5 C -0.168826 6 C 0.064319 7 H 0.004972 8 H 0.022900 9 H 0.022920 10 H 0.003681 11 H 0.004911 12 H 0.003684 13 H 0.004926 14 H 0.003703 15 H 0.003677 16 H 0.004978 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073020 2 C -0.145930 3 C 0.072918 4 C 0.072986 5 C -0.145906 6 C 0.072911 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): = 587.7875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0002 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8232 YY= -35.7153 ZZ= -36.1423 XY= 0.0017 XZ= -0.0024 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9296 YY= 3.1783 ZZ= 2.7513 XY= 0.0017 XZ= -0.0024 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0053 YYY= -0.0001 ZZZ= 1.4116 XYY= 0.0009 XXY= 0.0030 XXZ= -2.2479 XZZ= -0.0005 YZZ= -0.0015 YYZ= -1.4209 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1781 YYYY= -307.7361 ZZZZ= -89.1506 XXXY= 0.0132 XXXZ= -0.0182 YYYX= 0.0001 YYYZ= 0.0012 ZZZX= -0.0051 ZZZY= -0.0006 XXYY= -116.4628 XXZZ= -76.0010 YYZZ= -68.2354 XXYZ= -0.0041 YYXZ= -0.0020 ZZXY= 0.0036 N-N= 2.288322278275D+02 E-N=-9.960100781671D+02 KE= 2.312134964891D+02 Exact polarizability: 63.750 0.005 74.242 -0.005 0.000 50.335 Approx polarizability: 59.552 0.005 74.166 -0.005 0.000 47.597 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 --- -839.9864 -1.6790 -0.6950 0.0006 0.0007 0.0009 Low frequencies --- 4.4007 155.3832 381.9873 ****** 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 -- -839.9864 155.3832 381.9873 Red. masses -- 8.4560 2.2251 5.3927 Frc consts -- 3.5153 0.0317 0.4636 IR Inten -- 1.6110 0.0000 0.0611 Raman Activ -- 27.0412 0.1946 42.2240 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3150 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 0.29 -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 -- 395.1701 441.8559 459.3482 Red. masses -- 4.5459 2.1411 2.1538 Frc consts -- 0.4183 0.2463 0.2678 IR Inten -- 0.0000 12.1650 0.0063 Raman Activ -- 21.0919 18.2248 1.7966 Depolar (P) -- 0.7500 0.7500 0.1156 Depolar (U) -- 0.8571 0.8571 0.2072 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 0.15 0.00 -0.01 0.14 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 0.47 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 -0.17 -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 0.17 0.04 -0.24 -0.06 0.09 -0.18 -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 0.16 -0.04 -0.24 0.06 0.09 -0.18 0.22 0.06 15 1 0.22 -0.16 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 -- 459.9007 494.2910 858.4835 Red. masses -- 1.7183 1.8140 1.4367 Frc consts -- 0.2141 0.2611 0.6238 IR Inten -- 2.8149 0.0411 0.1302 Raman Activ -- 0.6183 8.1958 5.1352 Depolar (P) -- 0.7473 0.1984 0.7304 Depolar (U) -- 0.8554 0.3312 0.8442 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 0.04 -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 -0.09 -0.02 0.00 -0.03 -0.02 4 6 0.01 -0.09 -0.03 0.05 -0.09 -0.02 0.00 -0.03 -0.02 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 -0.14 0.00 -0.09 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 -0.12 0.00 0.10 -0.31 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 0.39 0.03 0.13 12 1 0.09 -0.36 0.05 -0.12 0.32 -0.04 0.21 -0.08 0.00 13 1 -0.03 -0.04 0.27 0.01 0.03 -0.25 -0.37 -0.03 0.13 14 1 0.09 0.36 0.05 -0.12 -0.32 -0.04 0.22 0.08 -0.01 15 1 0.08 -0.37 -0.05 0.12 -0.32 -0.04 -0.22 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 -- 865.3870 872.0714 885.9798 Red. masses -- 1.2599 1.4574 1.0883 Frc consts -- 0.5559 0.6531 0.5033 IR Inten -- 16.0106 71.7153 7.2860 Raman Activ -- 1.1480 6.2473 0.6156 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 0.04 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 -0.01 -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 -0.19 -0.18 -0.02 11 1 0.28 -0.06 -0.04 -0.38 0.01 -0.04 0.36 0.07 0.20 12 1 -0.37 0.12 0.03 0.13 -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 -0.19 -0.18 0.02 15 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.19 -0.18 0.02 16 1 -0.30 -0.06 0.04 -0.37 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.1769 1085.1709 1105.8206 Red. masses -- 1.2293 1.0424 1.8275 Frc consts -- 0.6973 0.7232 1.3167 IR Inten -- 0.0000 0.0000 2.6538 Raman Activ -- 0.7843 3.8304 7.1144 Depolar (P) -- 0.7500 0.7500 0.0490 Depolar (U) -- 0.8571 0.8571 0.0934 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 0.15 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 -- 1119.2266 1131.1320 1160.6117 Red. masses -- 1.0767 1.9128 1.2595 Frc consts -- 0.7946 1.4420 0.9996 IR Inten -- 0.2045 26.4977 0.1575 Raman Activ -- 0.0001 0.1128 19.3471 Depolar (P) -- 0.7499 0.7499 0.3191 Depolar (U) -- 0.8571 0.8571 0.4838 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 0.07 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 0.17 -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 0.18 -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 -- 1162.5300 1188.2502 1198.0444 Red. masses -- 1.2214 1.2190 1.2364 Frc consts -- 0.9725 1.0141 1.0456 IR Inten -- 31.4469 0.0004 0.0000 Raman Activ -- 2.9749 5.4292 6.9343 Depolar (P) -- 0.7497 0.1514 0.7500 Depolar (U) -- 0.8569 0.2630 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 -0.06 -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 -0.06 -0.02 0.33 -0.05 0.04 12 1 0.08 -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 0.06 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.3886 1396.4325 1403.1457 Red. masses -- 1.2705 1.4489 2.0932 Frc consts -- 1.1112 1.6646 2.4281 IR Inten -- 20.3974 3.5312 2.1116 Raman Activ -- 3.2416 7.0428 2.6060 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 -0.13 0.05 0.09 -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 -0.15 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 -0.13 -0.05 -0.09 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 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 15 1 -0.45 -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 -- 1417.6843 1423.4812 1582.9553 Red. masses -- 1.8763 1.3469 1.3353 Frc consts -- 2.2218 1.6080 1.9714 IR Inten -- 0.1059 0.0000 10.4233 Raman Activ -- 9.9447 8.8987 0.0176 Depolar (P) -- 0.0499 0.7500 0.7500 Depolar (U) -- 0.0951 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 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 0.62 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 -0.10 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 -0.20 -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 0.02 -0.19 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.03 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 -- 1599.7176 1671.4400 1687.0584 Red. masses -- 1.1984 1.2691 1.5066 Frc consts -- 1.8069 2.0889 2.5264 IR Inten -- 0.0001 0.5748 0.0578 Raman Activ -- 9.3523 3.5401 23.4403 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 -0.02 0.08 0.02 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.07 -0.02 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.07 -0.02 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.08 0.02 7 1 -0.03 -0.19 -0.31 0.03 0.16 0.33 0.06 -0.08 -0.28 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.10 -0.34 0.05 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.08 -0.28 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.09 -0.34 0.05 13 1 0.03 -0.19 0.31 0.03 -0.16 0.33 -0.06 -0.07 0.27 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.09 -0.33 -0.05 15 1 -0.05 0.26 0.03 -0.04 0.32 0.06 0.09 -0.33 -0.05 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.07 0.27 31 32 33 A A A Frequencies -- 1687.1542 1747.5408 3302.0185 Red. masses -- 1.2401 2.8540 1.0711 Frc consts -- 2.0798 5.1352 6.8807 IR Inten -- 8.4816 0.0000 0.4540 Raman Activ -- 10.5126 22.3084 20.7610 Depolar (P) -- 0.7500 0.7500 0.7491 Depolar (U) -- 0.8571 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.04 0.02 0.12 0.03 0.00 -0.02 -0.01 2 6 0.02 0.00 0.03 0.00 -0.22 0.00 -0.01 0.00 -0.05 3 6 -0.01 0.06 -0.04 -0.02 0.12 -0.03 0.00 0.02 -0.01 4 6 0.01 0.06 -0.04 -0.02 -0.12 0.03 0.00 -0.02 0.01 5 6 -0.02 0.00 0.03 0.00 0.22 0.00 -0.01 0.00 0.04 6 6 0.01 -0.06 -0.04 0.02 -0.12 -0.03 0.00 0.02 0.01 7 1 0.01 0.15 0.33 0.01 0.00 -0.20 -0.05 0.22 -0.13 8 1 0.00 0.00 0.04 0.00 0.38 0.00 0.10 0.00 0.56 9 1 0.00 0.00 0.04 0.00 -0.38 0.00 0.09 0.00 -0.51 10 1 0.06 0.32 -0.06 0.01 0.30 -0.07 0.00 -0.01 -0.19 11 1 -0.01 0.15 0.33 0.01 0.00 0.20 -0.05 -0.21 0.13 12 1 -0.06 0.32 -0.06 0.01 -0.30 0.07 0.00 0.01 0.19 13 1 0.01 -0.16 0.33 -0.01 0.00 0.20 -0.05 -0.22 -0.13 14 1 -0.07 -0.32 -0.06 -0.01 -0.30 -0.08 0.00 -0.01 0.19 15 1 0.07 -0.32 -0.06 -0.01 0.30 0.07 0.00 0.01 -0.19 16 1 -0.01 -0.16 0.33 -0.01 0.00 -0.20 -0.04 0.21 0.13 34 35 36 A A A Frequencies -- 3302.8977 3307.3026 3309.0013 Red. masses -- 1.0590 1.0814 1.0754 Frc consts -- 6.8064 6.9695 6.9377 IR Inten -- 0.0001 27.4033 31.0517 Raman Activ -- 26.9575 77.0310 2.7106 Depolar (P) -- 0.7500 0.7004 0.7441 Depolar (U) -- 0.8571 0.8238 0.8533 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 -0.06 0.01 0.00 0.03 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 7 1 0.05 -0.26 0.16 -0.03 0.13 -0.08 -0.04 0.18 -0.11 8 1 0.00 0.00 0.00 0.11 0.00 0.66 -0.06 0.00 -0.35 9 1 0.00 0.00 0.00 -0.11 0.00 0.62 -0.08 0.00 0.46 10 1 0.00 0.02 0.39 0.00 0.00 0.10 0.00 -0.02 -0.34 11 1 0.05 0.26 -0.16 0.04 0.17 -0.10 -0.03 -0.15 0.09 12 1 0.00 -0.02 -0.39 0.00 0.00 0.02 0.00 0.02 0.35 13 1 -0.05 -0.26 -0.16 -0.03 -0.13 -0.08 -0.04 -0.18 -0.11 14 1 0.00 -0.02 0.39 0.00 0.00 0.02 0.00 -0.02 0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.10 0.00 0.02 -0.34 16 1 -0.05 0.26 0.16 0.04 -0.17 -0.10 -0.03 0.15 0.09 37 38 39 A A A Frequencies -- 3317.5257 3324.6573 3379.8484 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8457 6.9317 7.5048 IR Inten -- 30.8995 1.1223 0.0001 Raman Activ -- 0.2714 361.7311 23.5395 Depolar (P) -- 0.7500 0.0785 0.7500 Depolar (U) -- 0.8571 0.1455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 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 0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 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 0.03 -0.30 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.9468 3396.8806 3403.7064 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5214 7.5733 7.6032 IR Inten -- 1.5734 12.5577 40.0730 Raman Activ -- 36.0279 91.9586 97.8595 Depolar (P) -- 0.7500 0.7500 0.6035 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 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 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 -- 397.95469 480.16218 758.20168 X 1.00000 0.00013 -0.00001 Y -0.00013 1.00000 0.00001 Z 0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18038 0.11424 Rotational constants (GHZ): 4.53504 3.75861 2.38029 1 imaginary frequencies ignored. Zero-point vibrational energy 398742.9 (Joules/Mol) 95.30184 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.56 549.59 568.56 635.73 660.90 (Kelvin) 661.69 711.17 1235.16 1245.10 1254.71 1274.73 1411.69 1561.32 1591.03 1610.32 1627.44 1669.86 1672.62 1709.62 1723.72 1752.99 2009.15 2018.81 2039.73 2048.07 2277.52 2301.63 2404.83 2427.30 2427.44 2514.32 4750.86 4752.13 4758.46 4760.91 4773.17 4783.43 4862.84 4868.74 4887.35 4897.17 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.561 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.599 8.939 Vibration 1 0.620 1.897 2.605 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257652D-56 -56.588966 -130.300910 Total V=0 0.185218D+14 13.267683 30.549968 Vib (Bot) 0.646974D-69 -69.189113 -159.313820 Vib (Bot) 1 0.130290D+01 0.114911 0.264592 Vib (Bot) 2 0.472670D+00 -0.325442 -0.749358 Vib (Bot) 3 0.452626D+00 -0.344261 -0.792689 Vib (Bot) 4 0.390660D+00 -0.408201 -0.939917 Vib (Bot) 5 0.370481D+00 -0.431234 -0.992953 Vib (Bot) 6 0.369867D+00 -0.431955 -0.994612 Vib (Bot) 7 0.334184D+00 -0.476015 -1.096064 Vib (V=0) 0.465089D+01 0.667536 1.537058 Vib (V=0) 1 0.189555D+01 0.277734 0.639507 Vib (V=0) 2 0.118805D+01 0.074836 0.172316 Vib (V=0) 3 0.117444D+01 0.069831 0.160792 Vib (V=0) 4 0.113452D+01 0.054812 0.126209 Vib (V=0) 5 0.112230D+01 0.050109 0.115379 Vib (V=0) 6 0.112193D+01 0.049967 0.115054 Vib (V=0) 7 0.110140D+01 0.041944 0.096580 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136254D+06 5.134350 11.822277 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047353 0.000004214 0.000044142 2 6 0.000047364 0.000017371 -0.000051554 3 6 -0.000052260 0.000001542 0.000034523 4 6 -0.000010556 0.000043414 -0.000020429 5 6 0.000030926 -0.000097076 -0.000012682 6 6 0.000032036 0.000009612 0.000032807 7 1 -0.000003899 -0.000006812 0.000004129 8 1 0.000027273 -0.000003059 -0.000019259 9 1 -0.000006413 0.000018640 -0.000002867 10 1 -0.000009021 -0.000022709 0.000002191 11 1 -0.000009330 0.000029013 -0.000001917 12 1 0.000001766 0.000017600 -0.000016204 13 1 0.000009602 -0.000001343 0.000000504 14 1 0.000000107 0.000001652 -0.000007510 15 1 0.000004784 0.000003288 0.000007756 16 1 -0.000015025 -0.000015347 0.000006370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097076 RMS 0.000026198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032681 RMS 0.000011974 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 --- -0.07804 0.00295 0.00918 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03117 0.03762 0.03992 Eigenvalues --- 0.04922 0.04994 0.05485 0.05885 0.06443 Eigenvalues --- 0.06457 0.06620 0.06644 0.06915 0.07534 Eigenvalues --- 0.08521 0.08738 0.10153 0.13074 0.13194 Eigenvalues --- 0.14244 0.16299 0.22105 0.38559 0.38611 Eigenvalues --- 0.38963 0.39089 0.39276 0.39611 0.39769 Eigenvalues --- 0.39804 0.39883 0.40186 0.40265 0.48020 Eigenvalues --- 0.48499 0.57780 Eigenvectors required to have negative eigenvalues: R16 R6 R12 R9 R1 1 -0.55524 0.55520 0.14999 -0.14998 0.14997 R4 D23 D28 D10 D4 1 -0.14997 0.11745 0.11743 -0.11740 -0.11729 Angle between quadratic step and forces= 53.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045580 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 -0.00002 0.00000 0.00002 0.00002 2.61055 R2 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R3 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R4 2.61055 -0.00001 0.00000 0.00000 0.00000 2.61055 R5 2.03410 -0.00003 0.00000 -0.00006 -0.00006 2.03404 R6 4.04434 0.00001 0.00000 -0.00036 -0.00036 4.04398 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R9 2.61053 -0.00001 0.00000 0.00003 0.00003 2.61055 R10 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R11 2.02943 0.00000 0.00000 0.00002 0.00002 2.02944 R12 2.61060 -0.00003 0.00000 -0.00005 -0.00005 2.61055 R13 2.03400 0.00001 0.00000 0.00004 0.00004 2.03404 R14 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R15 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R16 4.04439 0.00002 0.00000 -0.00041 -0.00041 4.04398 A1 2.08821 0.00000 0.00000 -0.00011 -0.00011 2.08810 A2 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A3 2.00176 0.00000 0.00000 -0.00011 -0.00011 2.00165 A4 2.12368 0.00003 0.00000 0.00011 0.00011 2.12379 A5 2.04998 -0.00002 0.00000 -0.00008 -0.00008 2.04989 A6 2.04997 -0.00002 0.00000 -0.00008 -0.00008 2.04989 A7 1.80417 0.00000 0.00000 0.00025 0.00025 1.80442 A8 2.08803 0.00000 0.00000 0.00007 0.00007 2.08810 A9 2.07452 0.00000 0.00000 -0.00013 -0.00013 2.07439 A10 1.76396 0.00001 0.00000 0.00010 0.00010 1.76406 A11 1.59523 -0.00001 0.00000 -0.00010 -0.00010 1.59512 A12 2.00173 0.00000 0.00000 -0.00008 -0.00008 2.00165 A13 1.80427 0.00000 0.00000 0.00014 0.00014 1.80442 A14 1.59511 0.00000 0.00000 0.00001 0.00001 1.59512 A15 1.76377 0.00001 0.00000 0.00029 0.00029 1.76406 A16 2.07426 0.00000 0.00000 0.00013 0.00013 2.07439 A17 2.08839 -0.00001 0.00000 -0.00029 -0.00029 2.08810 A18 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A19 2.12358 0.00002 0.00000 0.00021 0.00021 2.12379 A20 2.05014 -0.00002 0.00000 -0.00024 -0.00024 2.04989 A21 2.05011 -0.00001 0.00000 -0.00022 -0.00022 2.04989 A22 2.07421 0.00001 0.00000 0.00018 0.00018 2.07439 A23 2.08829 -0.00001 0.00000 -0.00019 -0.00019 2.08810 A24 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A25 1.80405 0.00000 0.00000 0.00037 0.00037 1.80442 A26 1.76400 0.00000 0.00000 0.00006 0.00006 1.76406 A27 1.59511 0.00000 0.00000 0.00001 0.00001 1.59512 A28 1.80436 0.00000 0.00000 0.00005 0.00005 1.80442 A29 1.59461 0.00001 0.00000 0.00051 0.00051 1.59512 A30 1.76456 -0.00001 0.00000 -0.00050 -0.00050 1.76406 D1 3.07261 -0.00002 0.00000 -0.00067 -0.00067 3.07194 D2 0.30430 0.00000 0.00000 -0.00051 -0.00051 0.30379 D3 -0.59983 -0.00003 0.00000 -0.00117 -0.00117 -0.60100 D4 2.91505 -0.00001 0.00000 -0.00101 -0.00101 2.91404 D5 -1.13057 0.00002 0.00000 0.00042 0.00042 -1.13015 D6 -3.07203 0.00001 0.00000 0.00008 0.00008 -3.07194 D7 0.60059 0.00001 0.00000 0.00040 0.00040 0.60100 D8 1.63774 0.00001 0.00000 0.00026 0.00026 1.63801 D9 -0.30371 0.00000 0.00000 -0.00008 -0.00008 -0.30379 D10 -2.91428 0.00000 0.00000 0.00024 0.00024 -2.91403 D11 -0.00054 0.00000 0.00000 0.00054 0.00054 0.00000 D12 2.09599 0.00000 0.00000 0.00070 0.00070 2.09669 D13 -2.17138 0.00000 0.00000 0.00068 0.00068 -2.17070 D14 2.16994 0.00000 0.00000 0.00076 0.00076 2.17070 D15 -2.01672 0.00001 0.00000 0.00092 0.00092 -2.01580 D16 -0.00090 0.00001 0.00000 0.00090 0.00090 0.00000 D17 -2.09736 0.00000 0.00000 0.00067 0.00067 -2.09669 D18 -0.00083 0.00001 0.00000 0.00083 0.00083 0.00000 D19 2.01499 0.00001 0.00000 0.00081 0.00081 2.01580 D20 1.13076 -0.00001 0.00000 -0.00061 -0.00061 1.13015 D21 -1.63819 0.00001 0.00000 0.00018 0.00018 -1.63800 D22 -0.60024 -0.00001 0.00000 -0.00075 -0.00075 -0.60100 D23 2.91399 0.00001 0.00000 0.00004 0.00004 2.91404 D24 3.07223 0.00000 0.00000 -0.00029 -0.00029 3.07194 D25 0.30328 0.00002 0.00000 0.00051 0.00051 0.30379 D26 0.60022 0.00003 0.00000 0.00078 0.00078 0.60100 D27 -3.07270 0.00003 0.00000 0.00075 0.00075 -3.07194 D28 -2.91401 0.00001 0.00000 -0.00002 -0.00002 -2.91403 D29 -0.30374 0.00001 0.00000 -0.00005 -0.00005 -0.30379 D30 1.13109 -0.00002 0.00000 -0.00094 -0.00094 1.13015 D31 -1.63722 -0.00001 0.00000 -0.00078 -0.00078 -1.63800 D32 -0.00061 0.00001 0.00000 0.00061 0.00061 0.00000 D33 -2.09696 0.00000 0.00000 0.00027 0.00027 -2.09669 D34 2.17048 0.00000 0.00000 0.00021 0.00021 2.17070 D35 -2.17127 0.00001 0.00000 0.00057 0.00057 -2.17070 D36 2.01557 0.00000 0.00000 0.00023 0.00023 2.01580 D37 -0.00017 -0.00001 0.00000 0.00017 0.00017 0.00000 D38 2.09602 0.00001 0.00000 0.00067 0.00067 2.09669 D39 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D40 -2.01607 0.00000 0.00000 0.00027 0.00027 -2.01580 D41 -1.13023 0.00001 0.00000 0.00008 0.00008 -1.13015 D42 1.63872 -0.00001 0.00000 -0.00072 -0.00072 1.63801 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001549 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-1.339764D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1402 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0763 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1402 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6459 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8538 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6924 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6778 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.455 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4547 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3711 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6355 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8612 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0672 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3998 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6906 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3773 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3932 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0567 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8463 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6557 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6894 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6721 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4642 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4626 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8435 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6501 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6862 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3646 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0698 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3933 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3825 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3646 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.1016 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0475 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4349 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.3675 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 167.0198 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7769 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0141 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4114 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8358 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4014 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9759 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0312 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.0911 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.4109 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3283 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5494 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.0515 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1699 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.0475 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4504 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7879 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8612 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.3913 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9596 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.026 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3768 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.3899 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0525 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9607 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.403 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.8066 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.806 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.0351 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.147 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3596 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.4044 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4836 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -0.0098 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.093 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -0.019 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5124 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7574 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.892 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP03|Freq|RHF|3-21G|C6H10|MR308|11-Feb-2011|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||boat_ts3_opt_m r308||0,1|C,-0.0959653346,-0.5672592117,0.21392173|C,0.0842748225,0.35 1832396,1.2293757285|C,1.1818994013,0.301855235,2.0667022612|C,0.92270 47135,-1.5472369595,3.1126567071|C,-0.252656818,-2.0490633245,2.588208 6183|C,-0.3560433058,-2.4159745707,1.2603717784|H,-0.9921501654,-0.536 9927457,-0.3770602906|H,-0.785689465,0.8782797471,1.5824420124|H,-1.16 51609187,-1.828641262,3.1147787172|H,0.5006907836,-2.8423730091,0.7723 20241|H,-1.302400129,-2.7423431044,0.8715044852|H,0.7672430181,-0.9488 69017,-0.2991373588|H,1.2572658548,0.9929309654,2.8852790886|H,2.12400 21408,-0.0255496209,1.6676614964|H,1.8580576456,-1.9202282111,2.738494 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IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 11 19:41:55 2011.