Entering Link 1 = C:\G03W\l1.exe PID= 2352. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Feb-2011 ****************************************** %chk=boat_ts3_opt_mr308.chk %mem=6MW %nproc=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=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 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=6/2; 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(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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_ts_opt2_mr308 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 Variables: B1 1.33351 B2 1.5042 B3 1.54815 B4 1.5042 B5 1.33351 B6 1.08684 B7 1.09187 B8 1.09187 B9 1.08852 B10 1.08684 B11 1.08852 B12 1.09971 B13 1.09796 B14 1.09796 B15 1.09971 A1 125.27913 A2 100. A3 100. A4 125.27912 A5 121.87159 A6 118.98512 A7 115.73123 A8 121.65006 A9 121.87159 A10 121.65006 A11 109.78992 A12 109.73157 A13 109.60878 A14 108.19447 D1 -118.57895 D2 0. D3 118.57895 D4 179.56907 D5 -179.19126 D6 -60.63574 D7 0.70858 D8 -179.56907 D9 -0.70858 D10 120.76002 D11 3.84865 D12 122.4966 D13 -121.57078 ------------------ boat_ts3_opt_mr308 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 C 5 B5 4 A4 1 D3 0 H 1 B6 6 A5 5 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 4 A7 6 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 6 A10 5 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 Variables: B1 1.5042 B2 1.33351 B3 2.95686 B4 1.33351 B5 1.5042 B6 1.09971 B7 1.09187 B8 1.09187 B9 1.09796 B10 1.09971 B11 1.09796 B12 1.08684 B13 1.08852 B14 1.08852 B15 1.08684 A1 125.27912 A2 93.60809 A3 37.7654 A4 125.27913 A5 108.19447 A6 115.73123 A7 118.98512 A8 109.73157 A9 109.78992 A10 109.60878 A11 121.87159 A12 121.65006 A13 121.65006 A14 121.87159 D1 -99.67704 D2 -53.98235 D3 52.53147 D4 -121.57078 D5 -60.63574 D6 -179.19126 D7 3.84865 D8 120.76002 D9 122.4966 D10 -179.56907 D11 0.70858 D12 -0.70858 D13 179.56907 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 3.445589 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 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 226.4907530613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (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) (B) (A) (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) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.414520131 A.U. after 12 cycles Convg = 0.2735D-08 -V/T = 2.0026 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 7 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.23D-15 Conv= 1.00D-12. Inverted reduced A of dimension 146 with in-core refinement. Isotropic polarizability for W= 0.000000 83.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 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 charges= 0.00000 Atomic 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 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.090868 2 C -0.194004 3 C 0.123828 4 C 0.090878 5 C -0.194012 6 C 0.123827 7 H 0.014289 8 H 0.024573 9 H 0.024580 10 H -0.033727 11 H 0.002310 12 H -0.028139 13 H 0.002309 14 H -0.033726 15 H -0.028141 16 H 0.014286 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.077018 2 C -0.169431 3 C 0.092411 4 C 0.077023 5 C -0.169432 6 C 0.092411 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= 2.264907530613D+02 E-N=-9.906415130465D+02 KE= 2.308205983842D+02 Symmetry A KE= 1.135863215518D+02 Symmetry B KE= 1.172342768324D+02 Exact polarizability: 100.552 -0.987 100.328 0.000 0.000 50.224 Approx polarizability: 102.180 -15.195 84.457 0.000 0.000 48.676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010490570 0.022912689 0.028480034 2 6 0.036425600 0.134305717 -0.090378158 3 6 -0.032492181 0.001446540 -0.033462310 4 6 -0.028940893 -0.015198979 -0.019431197 5 6 -0.001662661 -0.148839404 0.073328908 6 6 0.008913736 0.008411134 0.045026199 7 1 0.005722908 -0.011762038 0.016976093 8 1 0.023500550 0.060668211 -0.044158254 9 1 0.004469707 -0.072362013 0.030440430 10 1 -0.005541806 0.014102286 -0.001407244 11 1 0.011065086 0.018195132 -0.005344607 12 1 -0.006818983 -0.002800834 0.013559344 13 1 -0.002474421 -0.021786717 0.001131373 14 1 -0.009645536 -0.007752763 0.008855773 15 1 -0.010559493 0.010066425 -0.005036187 16 1 -0.002452184 0.010394614 -0.018580197 ------------------------------------------------------------------- Cartesian Forces: Max 0.148839404 RMS 0.040182267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101383316 RMS 0.036770140 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. LST/QST climbing along tangent vector Eigenvalues --- -0.13245 -0.09136 -0.06081 -0.04485 0.00993 Eigenvalues --- 0.01170 0.01294 0.02119 0.02363 0.02446 Eigenvalues --- 0.02570 0.02645 0.02838 0.02933 0.03028 Eigenvalues --- 0.05450 0.05852 0.05903 0.06079 0.06133 Eigenvalues --- 0.07034 0.07515 0.07651 0.11934 0.12672 Eigenvalues --- 0.12836 0.14004 0.23522 0.31837 0.33088 Eigenvalues --- 0.35009 0.35147 0.35239 0.35442 0.35642 Eigenvalues --- 0.35771 0.35893 0.35931 0.36694 0.40020 Eigenvalues --- 0.43627 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: R1 R2 R3 R4 R5 1 0.05447 0.00408 0.00299 -0.05450 0.00000 R6 R7 R8 R9 R10 1 0.57804 -0.00408 -0.00299 -0.05447 -0.00299 R11 R12 R13 R14 R15 1 -0.00408 0.05450 0.00000 0.00299 0.00408 R16 A1 A2 A3 A4 1 -0.57804 -0.01738 -0.01558 -0.02831 0.00005 A5 A6 A7 A8 A9 1 -0.00952 0.00947 -0.11228 0.03472 0.03389 A10 A11 A12 A13 A14 1 -0.04864 -0.00875 0.02734 -0.11285 0.00952 A15 A16 A17 A18 A19 1 -0.03078 0.01558 0.01738 0.02831 -0.00005 A20 A21 A22 A23 A24 1 0.00952 -0.00947 -0.03389 -0.03472 -0.02734 A25 A26 A27 A28 A29 1 0.11285 0.03078 -0.00952 0.11228 0.00875 A30 D1 D2 D3 D4 1 0.04864 0.16067 0.16060 0.00326 0.00319 D5 D6 D7 D8 D9 1 0.05533 0.17491 -0.01086 0.05527 0.17485 D10 D11 D12 D13 D14 1 -0.01093 0.00010 -0.02162 -0.00139 0.01400 D15 D16 D17 D18 D19 1 -0.00772 0.01251 0.00827 -0.01345 0.00678 D20 D21 D22 D23 D24 1 -0.05530 -0.05523 -0.00326 -0.00319 -0.16067 D25 D26 D27 D28 D29 1 -0.16060 0.01086 -0.17491 0.01093 -0.17485 D30 D31 D32 D33 D34 1 0.05530 0.05523 -0.00010 -0.00827 -0.01400 D35 D36 D37 D38 D39 1 0.00139 -0.00678 -0.01251 0.02162 0.01345 D40 D41 D42 1 0.00772 -0.05533 -0.05527 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05447 0.05447 0.00000 -0.13245 2 R2 0.00408 0.00408 0.00046 -0.09136 3 R3 0.00299 0.00299 0.00000 -0.06081 4 R4 -0.05450 -0.05450 -0.01746 -0.04485 5 R5 0.00000 0.00000 0.00000 0.00993 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 0.02119 9 R9 -0.05447 -0.05447 -0.00768 0.02363 10 R10 -0.00299 -0.00299 0.00000 0.02446 11 R11 -0.00408 -0.00408 0.00000 0.02570 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 -0.00246 0.02933 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 -0.00356 0.05852 18 A2 -0.01558 -0.01558 0.00526 0.05903 19 A3 -0.02831 -0.02831 0.00566 0.06079 20 A4 0.00005 0.00005 0.00000 0.06133 21 A5 -0.00952 -0.00952 0.00000 0.07034 22 A6 0.00947 0.00947 -0.00366 0.07515 23 A7 -0.11228 -0.11228 -0.00178 0.07651 24 A8 0.03472 0.03472 0.00000 0.11934 25 A9 0.03389 0.03389 0.00065 0.12672 26 A10 -0.04864 -0.04864 -0.01433 0.12836 27 A11 -0.00875 -0.00875 0.00000 0.14004 28 A12 0.02734 0.02734 0.00000 0.23522 29 A13 -0.11285 -0.11285 0.00000 0.31837 30 A14 0.00952 0.00952 0.01135 0.33088 31 A15 -0.03078 -0.03078 0.00045 0.35009 32 A16 0.01558 0.01558 0.00000 0.35147 33 A17 0.01738 0.01738 0.00000 0.35239 34 A18 0.02831 0.02831 0.00078 0.35442 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 -0.01525 0.35893 38 A22 -0.03389 -0.03389 0.00000 0.35931 39 A23 -0.03472 -0.03472 -0.00316 0.36694 40 A24 -0.02734 -0.02734 0.00000 0.40020 41 A25 0.11285 0.11285 -0.03428 0.43627 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=-9.13674245D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.003 Iteration 1 RMS(Cart)= 0.08155136 RMS(Int)= 0.00287868 Iteration 2 RMS(Cart)= 0.00287432 RMS(Int)= 0.00050645 Iteration 3 RMS(Cart)= 0.00000644 RMS(Int)= 0.00050640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68090 -0.07603 0.00000 -0.03593 -0.03589 2.64501 R2 2.06599 -0.01461 0.00000 0.00120 0.00120 2.06719 R3 2.06593 -0.01344 0.00000 0.00011 0.00011 2.06603 R4 2.68160 -0.07243 0.00000 0.03647 0.03644 2.71804 R5 2.06334 -0.04339 0.00000 -0.00002 -0.00002 2.06331 R6 4.64105 0.10138 0.00000 -0.00139 -0.00139 4.63966 R7 2.06599 -0.01438 0.00000 -0.00109 -0.00109 2.06490 R8 2.06593 -0.01314 0.00000 0.00001 0.00001 2.06594 R9 2.68090 -0.07603 0.00000 -0.03593 -0.03589 2.64501 R10 2.06593 -0.01344 0.00000 0.00011 0.00011 2.06603 R11 2.06599 -0.01461 0.00000 0.00120 0.00120 2.06719 R12 2.68160 -0.07243 0.00000 0.03647 0.03644 2.71804 R13 2.06334 -0.04339 0.00000 -0.00002 -0.00002 2.06331 R14 2.06593 -0.01314 0.00000 0.00001 0.00001 2.06594 R15 2.06599 -0.01438 0.00000 -0.00109 -0.00109 2.06490 R16 4.64105 0.10138 0.00000 -0.00139 -0.00139 4.63966 A1 2.12585 -0.00620 0.00000 -0.01910 -0.01876 2.10709 A2 2.10004 -0.00965 0.00000 0.04523 0.04483 2.14487 A3 1.96462 0.01242 0.00000 -0.00990 -0.01041 1.95421 A4 2.18561 0.06036 0.00000 -0.00061 -0.00043 2.18519 A5 2.04874 -0.03043 0.00000 -0.08113 -0.08122 1.96752 A6 2.04875 -0.03019 0.00000 0.08173 0.08164 2.13039 A7 1.40628 0.04602 0.00000 0.07418 0.07379 1.48007 A8 2.09108 -0.00592 0.00000 0.01618 0.01652 2.10760 A9 2.06301 -0.00956 0.00000 -0.04703 -0.04732 2.01569 A10 1.83308 0.01356 0.00000 -0.02536 -0.02599 1.80709 A11 1.97786 -0.05490 0.00000 -0.00996 -0.00875 1.96912 A12 1.98539 0.01217 0.00000 0.00985 0.00933 1.99472 A13 1.41021 0.04595 0.00000 -0.07321 -0.07330 1.33691 A14 1.93197 -0.05535 0.00000 0.01106 0.01229 1.94426 A15 1.78794 0.01324 0.00000 0.02764 0.02694 1.81488 A16 2.10004 -0.00965 0.00000 0.04523 0.04483 2.14487 A17 2.12585 -0.00620 0.00000 -0.01910 -0.01876 2.10709 A18 1.96462 0.01242 0.00000 -0.00990 -0.01041 1.95421 A19 2.18561 0.06036 0.00000 -0.00061 -0.00043 2.18519 A20 2.04874 -0.03043 0.00000 -0.08113 -0.08122 1.96752 A21 2.04875 -0.03019 0.00000 0.08173 0.08164 2.13039 A22 2.06301 -0.00956 0.00000 -0.04703 -0.04732 2.01569 A23 2.09108 -0.00592 0.00000 0.01618 0.01652 2.10760 A24 1.98539 0.01217 0.00000 0.00985 0.00933 1.99472 A25 1.41021 0.04595 0.00000 -0.07321 -0.07330 1.33691 A26 1.78794 0.01324 0.00000 0.02764 0.02694 1.81488 A27 1.93197 -0.05535 0.00000 0.01106 0.01229 1.94426 A28 1.40628 0.04602 0.00000 0.07418 0.07379 1.48007 A29 1.97786 -0.05490 0.00000 -0.00996 -0.00875 1.96912 A30 1.83308 0.01356 0.00000 -0.02536 -0.02599 1.80709 D1 -2.66186 -0.02813 0.00000 -0.02238 -0.02224 -2.68410 D2 0.49308 -0.00388 0.00000 -0.02220 -0.02200 0.47108 D3 -0.00296 -0.03326 0.00000 0.01504 0.01561 0.01265 D4 -3.13121 -0.00901 0.00000 0.01522 0.01586 -3.11535 D5 -1.89227 0.07105 0.00000 -0.00968 -0.00870 -1.90097 D6 2.61079 0.02979 0.00000 -0.02049 -0.02057 2.59022 D7 0.05363 0.03193 0.00000 0.01537 0.01476 0.06840 D8 1.23598 0.04680 0.00000 -0.01098 -0.01014 1.22584 D9 -0.54415 0.00554 0.00000 -0.02179 -0.02201 -0.56617 D10 -3.10131 0.00768 0.00000 0.01407 0.01332 -3.08799 D11 0.00066 -0.00026 0.00000 -0.06043 -0.06049 -0.05983 D12 2.07844 0.00379 0.00000 -0.03684 -0.03667 2.04177 D13 -2.10644 -0.00051 0.00000 -0.02752 -0.02708 -2.13352 D14 2.06893 0.00294 0.00000 -0.02660 -0.02710 2.04183 D15 -2.13647 0.00698 0.00000 -0.00301 -0.00328 -2.13976 D16 -0.03817 0.00269 0.00000 0.00631 0.00630 -0.03186 D17 -2.03702 -0.00649 0.00000 -0.03849 -0.03872 -2.07574 D18 0.04077 -0.00244 0.00000 -0.01490 -0.01491 0.02586 D19 2.13908 -0.00674 0.00000 -0.00558 -0.00532 2.13376 D20 1.89353 -0.07181 0.00000 -0.01213 -0.01317 1.88036 D21 -1.23472 -0.04756 0.00000 -0.01195 -0.01293 -1.24764 D22 -0.00296 -0.03326 0.00000 0.01504 0.01561 0.01265 D23 -3.13121 -0.00901 0.00000 0.01522 0.01586 -3.11535 D24 -2.66186 -0.02813 0.00000 -0.02238 -0.02224 -2.68410 D25 0.49308 -0.00388 0.00000 -0.02220 -0.02200 0.47108 D26 0.05363 0.03193 0.00000 0.01537 0.01476 0.06840 D27 2.61079 0.02979 0.00000 -0.02049 -0.02057 2.59022 D28 -3.10131 0.00768 0.00000 0.01407 0.01332 -3.08799 D29 -0.54415 0.00554 0.00000 -0.02179 -0.02201 -0.56617 D30 1.89353 -0.07181 0.00000 -0.01213 -0.01317 1.88036 D31 -1.23472 -0.04756 0.00000 -0.01195 -0.01293 -1.24764 D32 0.00066 -0.00026 0.00000 -0.06043 -0.06049 -0.05983 D33 -2.03702 -0.00649 0.00000 -0.03849 -0.03872 -2.07574 D34 2.06893 0.00294 0.00000 -0.02660 -0.02710 2.04183 D35 -2.10644 -0.00051 0.00000 -0.02752 -0.02708 -2.13352 D36 2.13908 -0.00674 0.00000 -0.00558 -0.00532 2.13376 D37 -0.03817 0.00269 0.00000 0.00631 0.00630 -0.03186 D38 2.07844 0.00379 0.00000 -0.03684 -0.03667 2.04177 D39 0.04077 -0.00244 0.00000 -0.01490 -0.01491 0.02586 D40 -2.13647 0.00698 0.00000 -0.00301 -0.00328 -2.13976 D41 -1.89227 0.07105 0.00000 -0.00968 -0.00870 -1.90097 D42 1.23598 0.04680 0.00000 -0.01098 -0.01014 1.22584 Item Value Threshold Converged? Maximum Force 0.101383 0.000450 NO RMS Force 0.036770 0.000300 NO Maximum Displacement 0.321419 0.001800 NO RMS Displacement 0.081891 0.001200 NO Predicted change in Energy=-4.638680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056383 -0.430660 0.024061 2 6 0 0.012980 -0.016388 1.359228 3 6 0 1.212176 0.395177 2.038430 4 6 0 0.985544 -1.726429 3.253103 5 6 0 -0.155883 -1.692492 2.443723 6 6 0 -0.374358 -2.514077 1.283533 7 1 0 -0.983080 -0.322995 -0.547145 8 1 0 -0.956124 -0.046807 1.861292 9 1 0 -0.886204 -0.951578 2.775131 10 1 0 0.402350 -3.255819 1.079250 11 1 0 -1.382396 -2.830332 1.004551 12 1 0 0.820634 -0.487578 -0.626247 13 1 0 1.175941 1.148021 2.829568 14 1 0 2.112827 0.435648 1.420063 15 1 0 1.832162 -2.390128 3.058066 16 1 0 0.934988 -1.425524 4.303596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399680 0.000000 3 C 2.519709 1.438323 0.000000 4 C 3.631989 2.730730 2.455200 0.000000 5 C 2.730730 2.003489 2.528678 1.399680 0.000000 6 C 2.455200 2.528678 3.398635 2.519709 1.438323 7 H 1.093909 2.172649 3.467005 4.504109 3.391912 8 H 2.081417 1.091859 2.219967 2.920333 1.920388 9 H 2.920333 1.920388 2.599938 2.081417 1.091859 10 H 3.050472 3.274738 3.860779 2.721173 2.148813 11 H 2.911717 3.160878 4.266687 3.446988 2.206859 12 H 1.093297 2.194638 2.834266 4.075697 3.439494 13 H 3.446988 2.206859 1.092697 2.911717 3.160878 14 H 2.721173 2.148813 1.093246 3.050472 3.274738 15 H 4.075697 3.439494 3.030176 1.093297 2.194638 16 H 4.504109 3.391912 2.919377 1.093909 2.172649 6 7 8 9 10 6 C 0.000000 7 H 2.919377 0.000000 8 H 2.599938 2.424371 0.000000 9 H 2.219967 3.382605 1.287866 0.000000 10 H 1.093246 3.628502 3.571385 3.137819 0.000000 11 H 1.092697 2.975559 2.943420 2.628854 1.836283 12 H 3.030176 1.812934 3.088527 3.833792 3.278237 13 H 4.266687 4.269362 2.628854 2.943420 4.801652 14 H 3.860779 3.745676 3.137819 3.571385 4.082746 15 H 2.834266 5.019579 3.833792 3.088527 2.590269 16 H 3.467005 5.331440 3.382605 2.424371 3.745676 11 12 13 14 15 11 H 0.000000 12 H 3.605737 0.000000 13 H 5.069819 3.839803 0.000000 14 H 4.801652 2.590269 1.836283 0.000000 15 H 3.839803 4.268143 3.605737 3.278237 0.000000 16 H 4.269362 5.019579 2.975559 3.628502 1.812934 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.448830 1.759656 0.221258 2 6 0 -0.448830 0.895569 -0.416446 3 6 0 -1.656961 0.377041 0.166923 4 6 0 -0.448830 -1.759656 0.221258 5 6 0 0.448830 -0.895569 -0.416446 6 6 0 1.656961 -0.377041 0.166923 7 1 0 1.082041 2.436237 -0.360049 8 1 0 -0.132953 0.630058 -1.427328 9 1 0 0.132953 -0.630058 -1.427328 10 1 0 1.897060 -0.753901 1.164679 11 1 0 2.529747 -0.161690 -0.454249 12 1 0 0.307205 2.111844 1.246540 13 1 0 -2.529747 0.161690 -0.454249 14 1 0 -1.897060 0.753901 1.164679 15 1 0 -0.307205 -2.111844 1.246540 16 1 0 -1.082041 -2.436237 -0.360049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4113728 3.6896296 2.3158426 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 226.5127398970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.418264162 A.U. after 13 cycles Convg = 0.7761D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009450997 0.016168440 0.017876489 2 6 0.033887907 0.128277484 -0.085704090 3 6 -0.038011988 0.001877688 -0.040498492 4 6 -0.018037159 -0.012578738 -0.013665464 5 6 -0.002388916 -0.141446579 0.070255622 6 6 0.011255174 0.009308798 0.053621191 7 1 0.005777404 -0.013451438 0.015837195 8 1 0.021804591 0.052627405 -0.035675179 9 1 0.002640361 -0.062847349 0.023686317 10 1 -0.006814012 0.012632208 -0.002489092 11 1 0.010842166 0.018236421 -0.003118370 12 1 -0.005684637 -0.002295915 0.015007756 13 1 -0.004133788 -0.021041059 -0.000171708 14 1 -0.008552809 -0.006207649 0.010025645 15 1 -0.011393010 0.009435736 -0.006632139 16 1 -0.000642282 0.011304546 -0.018355681 ------------------------------------------------------------------- Cartesian Forces: Max 0.141446579 RMS 0.037983203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093648337 RMS 0.033588075 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- -0.13244 -0.06935 -0.06071 -0.04368 0.00990 Eigenvalues --- 0.01177 0.01293 0.02117 0.02364 0.02444 Eigenvalues --- 0.02567 0.02645 0.02852 0.02946 0.03025 Eigenvalues --- 0.05445 0.05859 0.06001 0.06130 0.06168 Eigenvalues --- 0.07028 0.07509 0.07654 0.11933 0.12680 Eigenvalues --- 0.12835 0.13988 0.23520 0.31836 0.33082 Eigenvalues --- 0.35010 0.35147 0.35239 0.35442 0.35644 Eigenvalues --- 0.35771 0.35892 0.35931 0.36710 0.39986 Eigenvalues --- 0.43600 0.849141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05042 0.00408 0.00300 -0.05871 0.00000 R6 R7 R8 R9 R10 1 0.57790 -0.00408 -0.00300 -0.05042 -0.00300 R11 R12 R13 R14 R15 1 -0.00408 0.05871 0.00000 0.00300 0.00408 R16 A1 A2 A3 A4 1 -0.57790 -0.01371 -0.01237 -0.02819 -0.00197 A5 A6 A7 A8 A9 1 -0.00852 0.01047 -0.11887 0.03990 0.03816 A10 A11 A12 A13 A14 1 -0.04522 -0.01078 0.02745 -0.10644 0.01056 A15 A16 A17 A18 A19 1 -0.03512 0.01237 0.01371 0.02819 0.00197 A20 A21 A22 A23 A24 1 0.00852 -0.01047 -0.03816 -0.03990 -0.02745 A25 A26 A27 A28 A29 1 0.10644 0.03512 -0.01056 0.11887 0.01078 A30 D1 D2 D3 D4 1 0.04522 0.15793 0.15929 0.00219 0.00355 D5 D6 D7 D8 D9 1 0.05603 0.17713 -0.00902 0.05439 0.17549 D10 D11 D12 D13 D14 1 -0.01065 -0.00017 -0.02083 -0.00285 0.01243 D15 D16 D17 D18 D19 1 -0.00823 0.00975 0.00960 -0.01106 0.00691 D20 D21 D22 D23 D24 1 -0.05446 -0.05582 -0.00219 -0.00355 -0.15793 D25 D26 D27 D28 D29 1 -0.15929 0.00902 -0.17713 0.01065 -0.17549 D30 D31 D32 D33 D34 1 0.05446 0.05582 0.00017 -0.00960 -0.01243 D35 D36 D37 D38 D39 1 0.00285 -0.00691 -0.00975 0.02083 0.01106 D40 D41 D42 1 0.00823 -0.05603 -0.05439 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05042 0.05042 0.00000 -0.13244 2 R2 0.00408 0.00408 0.01108 -0.06935 3 R3 0.00300 0.00300 0.00000 -0.06071 4 R4 -0.05871 -0.05871 -0.01443 -0.04368 5 R5 0.00000 0.00000 0.00000 0.00990 6 R6 0.57790 0.57790 -0.00099 0.01177 7 R7 -0.00408 -0.00408 0.00000 0.01293 8 R8 -0.00300 -0.00300 0.00000 0.02117 9 R9 -0.05042 -0.05042 -0.00699 0.02364 10 R10 -0.00300 -0.00300 0.00000 0.02444 11 R11 -0.00408 -0.00408 0.00000 0.02567 12 R12 0.05871 0.05871 -0.00258 0.02645 13 R13 0.00000 0.00000 0.01524 0.02852 14 R14 0.00300 0.00300 -0.00049 0.02946 15 R15 0.00408 0.00408 0.00000 0.03025 16 R16 -0.57790 -0.57790 0.00000 0.05445 17 A1 -0.01371 -0.01371 -0.00136 0.05859 18 A2 -0.01237 -0.01237 0.00376 0.06001 19 A3 -0.02819 -0.02819 0.00000 0.06130 20 A4 -0.00197 -0.00197 0.01164 0.06168 21 A5 -0.00852 -0.00852 0.00000 0.07028 22 A6 0.01047 0.01047 -0.00350 0.07509 23 A7 -0.11887 -0.11887 -0.00067 0.07654 24 A8 0.03990 0.03990 0.00000 0.11933 25 A9 0.03816 0.03816 0.00236 0.12680 26 A10 -0.04522 -0.04522 -0.01244 0.12835 27 A11 -0.01078 -0.01078 0.00000 0.13988 28 A12 0.02745 0.02745 0.00000 0.23520 29 A13 -0.10644 -0.10644 0.00000 0.31836 30 A14 0.01056 0.01056 0.01159 0.33082 31 A15 -0.03512 -0.03512 0.00011 0.35010 32 A16 0.01237 0.01237 0.00000 0.35147 33 A17 0.01371 0.01371 0.00000 0.35239 34 A18 0.02819 0.02819 0.00046 0.35442 35 A19 0.00197 0.00197 -0.00282 0.35644 36 A20 0.00852 0.00852 0.00000 0.35771 37 A21 -0.01047 -0.01047 -0.01524 0.35892 38 A22 -0.03816 -0.03816 0.00000 0.35931 39 A23 -0.03990 -0.03990 -0.00115 0.36710 40 A24 -0.02745 -0.02745 0.00000 0.39986 41 A25 0.10644 0.10644 -0.03563 0.43600 42 A26 0.03512 0.03512 0.14910 0.84914 43 A27 -0.01056 -0.01056 0.000001000.00000 44 A28 0.11887 0.11887 0.000001000.00000 45 A29 0.01078 0.01078 0.000001000.00000 46 A30 0.04522 0.04522 0.000001000.00000 47 D1 0.15793 0.15793 0.000001000.00000 48 D2 0.15929 0.15929 0.000001000.00000 49 D3 0.00219 0.00219 0.000001000.00000 50 D4 0.00355 0.00355 0.000001000.00000 51 D5 0.05603 0.05603 0.000001000.00000 52 D6 0.17713 0.17713 0.000001000.00000 53 D7 -0.00902 -0.00902 0.000001000.00000 54 D8 0.05439 0.05439 0.000001000.00000 55 D9 0.17549 0.17549 0.000001000.00000 56 D10 -0.01065 -0.01065 0.000001000.00000 57 D11 -0.00017 -0.00017 0.000001000.00000 58 D12 -0.02083 -0.02083 0.000001000.00000 59 D13 -0.00285 -0.00285 0.000001000.00000 60 D14 0.01243 0.01243 0.000001000.00000 61 D15 -0.00823 -0.00823 0.000001000.00000 62 D16 0.00975 0.00975 0.000001000.00000 63 D17 0.00960 0.00960 0.000001000.00000 64 D18 -0.01106 -0.01106 0.000001000.00000 65 D19 0.00691 0.00691 0.000001000.00000 66 D20 -0.05446 -0.05446 0.000001000.00000 67 D21 -0.05582 -0.05582 0.000001000.00000 68 D22 -0.00219 -0.00219 0.000001000.00000 69 D23 -0.00355 -0.00355 0.000001000.00000 70 D24 -0.15793 -0.15793 0.000001000.00000 71 D25 -0.15929 -0.15929 0.000001000.00000 72 D26 0.00902 0.00902 0.000001000.00000 73 D27 -0.17713 -0.17713 0.000001000.00000 74 D28 0.01065 0.01065 0.000001000.00000 75 D29 -0.17549 -0.17549 0.000001000.00000 76 D30 0.05446 0.05446 0.000001000.00000 77 D31 0.05582 0.05582 0.000001000.00000 78 D32 0.00017 0.00017 0.000001000.00000 79 D33 -0.00960 -0.00960 0.000001000.00000 80 D34 -0.01243 -0.01243 0.000001000.00000 81 D35 0.00285 0.00285 0.000001000.00000 82 D36 -0.00691 -0.00691 0.000001000.00000 83 D37 -0.00975 -0.00975 0.000001000.00000 84 D38 0.02083 0.02083 0.000001000.00000 85 D39 0.01106 0.01106 0.000001000.00000 86 D40 0.00823 0.00823 0.000001000.00000 87 D41 -0.05603 -0.05603 0.000001000.00000 88 D42 -0.05439 -0.05439 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-7.30055139D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.097 Iteration 1 RMS(Cart)= 0.07834555 RMS(Int)= 0.00269348 Iteration 2 RMS(Cart)= 0.00288638 RMS(Int)= 0.00060605 Iteration 3 RMS(Cart)= 0.00000546 RMS(Int)= 0.00060603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64501 -0.07375 0.00000 0.02726 0.02686 2.67187 R2 2.06719 -0.01449 0.00000 -0.00275 -0.00275 2.06444 R3 2.06603 -0.01337 0.00000 -0.00177 -0.00177 2.06426 R4 2.71804 -0.06723 0.00000 -0.03806 -0.03766 2.68038 R5 2.06331 -0.03722 0.00000 -0.00449 -0.00449 2.05882 R6 4.63966 0.09365 0.00000 -0.01699 -0.01699 4.62267 R7 2.06490 -0.01448 0.00000 -0.00062 -0.00062 2.06427 R8 2.06594 -0.01295 0.00000 -0.00211 -0.00211 2.06383 R9 2.64501 -0.07375 0.00000 0.02726 0.02686 2.67187 R10 2.06603 -0.01337 0.00000 -0.00177 -0.00177 2.06426 R11 2.06719 -0.01449 0.00000 -0.00275 -0.00275 2.06444 R12 2.71804 -0.06723 0.00000 -0.03806 -0.03766 2.68038 R13 2.06331 -0.03722 0.00000 -0.00449 -0.00449 2.05882 R14 2.06594 -0.01295 0.00000 -0.00211 -0.00211 2.06383 R15 2.06490 -0.01448 0.00000 -0.00062 -0.00062 2.06427 R16 4.63966 0.09365 0.00000 -0.01699 -0.01699 4.62267 A1 2.10709 -0.00575 0.00000 0.01780 0.01803 2.12512 A2 2.14487 -0.00744 0.00000 -0.04485 -0.04499 2.09988 A3 1.95421 0.01186 0.00000 0.01166 0.01095 1.96516 A4 2.18519 0.05280 0.00000 -0.01844 -0.01853 2.16666 A5 1.96752 -0.03026 0.00000 0.08033 0.08022 2.04774 A6 2.13039 -0.02282 0.00000 -0.06216 -0.06218 2.06821 A7 1.48007 0.04651 0.00000 -0.05535 -0.05453 1.42554 A8 2.10760 -0.00567 0.00000 -0.01152 -0.01170 2.09590 A9 2.01569 -0.00994 0.00000 0.04085 0.04020 2.05589 A10 1.80709 0.00900 0.00000 0.02787 0.02761 1.83470 A11 1.96912 -0.04995 0.00000 -0.01409 -0.01367 1.95545 A12 1.99472 0.01130 0.00000 -0.00565 -0.00574 1.98898 A13 1.33691 0.03613 0.00000 0.08331 0.08286 1.41977 A14 1.94426 -0.04859 0.00000 -0.03232 -0.03071 1.91354 A15 1.81488 0.01297 0.00000 -0.01654 -0.01771 1.79716 A16 2.14487 -0.00744 0.00000 -0.04485 -0.04499 2.09988 A17 2.10709 -0.00575 0.00000 0.01780 0.01803 2.12512 A18 1.95421 0.01186 0.00000 0.01166 0.01095 1.96516 A19 2.18519 0.05280 0.00000 -0.01844 -0.01853 2.16666 A20 1.96752 -0.03026 0.00000 0.08033 0.08022 2.04774 A21 2.13039 -0.02282 0.00000 -0.06216 -0.06218 2.06821 A22 2.01569 -0.00994 0.00000 0.04085 0.04020 2.05589 A23 2.10760 -0.00567 0.00000 -0.01152 -0.01170 2.09590 A24 1.99472 0.01130 0.00000 -0.00565 -0.00574 1.98898 A25 1.33691 0.03613 0.00000 0.08331 0.08286 1.41977 A26 1.81488 0.01297 0.00000 -0.01654 -0.01771 1.79716 A27 1.94426 -0.04859 0.00000 -0.03232 -0.03071 1.91354 A28 1.48007 0.04651 0.00000 -0.05535 -0.05453 1.42554 A29 1.96912 -0.04995 0.00000 -0.01409 -0.01367 1.95545 A30 1.80709 0.00900 0.00000 0.02787 0.02761 1.83470 D1 -2.68410 -0.02827 0.00000 0.00108 0.00101 -2.68309 D2 0.47108 -0.00536 0.00000 0.02353 0.02431 0.49540 D3 0.01265 -0.02906 0.00000 -0.03794 -0.03755 -0.02490 D4 -3.11535 -0.00615 0.00000 -0.01550 -0.01425 -3.12960 D5 -1.90097 0.06519 0.00000 0.04364 0.04429 -1.85667 D6 2.59022 0.02753 0.00000 0.04428 0.04376 2.63398 D7 0.06840 0.03089 0.00000 0.00562 0.00498 0.07338 D8 1.22584 0.04028 0.00000 0.02028 0.02178 1.24762 D9 -0.56617 0.00262 0.00000 0.02092 0.02125 -0.54491 D10 -3.08799 0.00598 0.00000 -0.01773 -0.01753 -3.10551 D11 -0.05983 -0.00432 0.00000 0.05522 0.05644 -0.00339 D12 2.04177 0.00130 0.00000 0.03470 0.03518 2.07695 D13 -2.13352 -0.00212 0.00000 0.02173 0.02262 -2.11090 D14 2.04183 0.00067 0.00000 0.03187 0.03226 2.07409 D15 -2.13976 0.00628 0.00000 0.01135 0.01100 -2.12876 D16 -0.03186 0.00286 0.00000 -0.00163 -0.00156 -0.03342 D17 -2.07574 -0.00816 0.00000 0.03553 0.03570 -2.04004 D18 0.02586 -0.00255 0.00000 0.01501 0.01444 0.04030 D19 2.13376 -0.00597 0.00000 0.00203 0.00188 2.13564 D20 1.88036 -0.06480 0.00000 -0.02390 -0.02473 1.85563 D21 -1.24764 -0.04189 0.00000 -0.00146 -0.00142 -1.24906 D22 0.01265 -0.02906 0.00000 -0.03794 -0.03755 -0.02490 D23 -3.11535 -0.00615 0.00000 -0.01550 -0.01425 -3.12960 D24 -2.68410 -0.02827 0.00000 0.00108 0.00101 -2.68309 D25 0.47108 -0.00536 0.00000 0.02353 0.02431 0.49540 D26 0.06840 0.03089 0.00000 0.00562 0.00498 0.07338 D27 2.59022 0.02753 0.00000 0.04428 0.04376 2.63398 D28 -3.08799 0.00598 0.00000 -0.01773 -0.01753 -3.10551 D29 -0.56617 0.00262 0.00000 0.02092 0.02125 -0.54491 D30 1.88036 -0.06480 0.00000 -0.02390 -0.02473 1.85563 D31 -1.24764 -0.04189 0.00000 -0.00146 -0.00142 -1.24906 D32 -0.05983 -0.00432 0.00000 0.05522 0.05644 -0.00339 D33 -2.07574 -0.00816 0.00000 0.03553 0.03570 -2.04004 D34 2.04183 0.00067 0.00000 0.03187 0.03226 2.07409 D35 -2.13352 -0.00212 0.00000 0.02173 0.02262 -2.11090 D36 2.13376 -0.00597 0.00000 0.00203 0.00188 2.13564 D37 -0.03186 0.00286 0.00000 -0.00163 -0.00156 -0.03342 D38 2.04177 0.00130 0.00000 0.03470 0.03518 2.07695 D39 0.02586 -0.00255 0.00000 0.01501 0.01444 0.04030 D40 -2.13976 0.00628 0.00000 0.01135 0.01100 -2.12876 D41 -1.90097 0.06519 0.00000 0.04364 0.04429 -1.85667 D42 1.22584 0.04028 0.00000 0.02028 0.02178 1.24762 Item Value Threshold Converged? Maximum Force 0.093648 0.000450 NO RMS Force 0.033588 0.000300 NO Maximum Displacement 0.278599 0.001800 NO RMS Displacement 0.077986 0.001200 NO Predicted change in Energy=-1.716448D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064959 -0.452713 0.090071 2 6 0 0.036416 0.029235 1.415418 3 6 0 1.251867 0.433269 2.024745 4 6 0 0.949281 -1.685630 3.209084 5 6 0 -0.212097 -1.724412 2.403609 6 6 0 -0.370983 -2.570174 1.276096 7 1 0 -0.987958 -0.359172 -0.486795 8 1 0 -0.876923 0.057070 2.008720 9 1 0 -1.017031 -1.033871 2.653022 10 1 0 0.427825 -3.281899 1.056774 11 1 0 -1.365814 -2.917140 0.987670 12 1 0 0.822287 -0.512183 -0.544360 13 1 0 1.245775 1.198700 2.804067 14 1 0 2.154336 0.433723 1.409687 15 1 0 1.790630 -2.348850 2.995737 16 1 0 0.912520 -1.377914 4.256658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413893 0.000000 3 C 2.502390 1.418395 0.000000 4 C 3.503856 2.644111 2.446211 0.000000 5 C 2.644111 2.028190 2.634827 1.413893 0.000000 6 C 2.446211 2.634827 3.494966 2.502390 1.418395 7 H 1.092452 2.195134 3.457255 4.378573 3.289418 8 H 2.144849 1.089482 2.161835 2.795157 1.942063 9 H 2.795157 1.942063 2.774009 2.144849 1.089482 10 H 3.030122 3.353421 3.926637 2.729913 2.156207 11 H 2.927680 3.290948 4.376416 3.436708 2.181409 12 H 1.092358 2.179783 2.771050 3.934646 3.351114 13 H 3.436708 2.181409 1.092367 2.927680 3.290948 14 H 2.729913 2.156207 1.092130 3.030122 3.353421 15 H 3.934646 3.351114 2.995543 1.092358 2.179783 16 H 4.378573 3.289418 2.894300 1.092452 2.195134 6 7 8 9 10 6 C 0.000000 7 H 2.894300 0.000000 8 H 2.774009 2.532426 0.000000 9 H 2.161835 3.211621 1.274719 0.000000 10 H 1.092130 3.595744 3.709081 3.112755 0.000000 11 H 1.092367 2.976578 3.182370 2.538060 1.831657 12 H 2.995543 1.817612 3.119228 3.725386 3.223438 13 H 4.376416 4.271569 2.538060 3.182370 4.878303 14 H 3.926637 3.754909 3.112755 3.709081 4.112327 15 H 2.771050 4.879283 3.725386 3.119228 2.547036 16 H 3.457255 5.210566 3.211621 2.532426 3.754909 11 12 13 14 15 11 H 0.000000 12 H 3.594262 0.000000 13 H 5.201907 3.783970 0.000000 14 H 4.878303 2.547036 1.831657 0.000000 15 H 3.783970 4.104061 3.594262 3.223438 0.000000 16 H 4.271569 4.879283 2.976578 3.595744 1.817612 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.492405 1.681306 0.199054 2 6 0 -0.492405 0.886525 -0.431476 3 6 0 -1.687758 0.452956 0.197008 4 6 0 -0.492405 -1.681306 0.199054 5 6 0 0.492405 -0.886525 -0.431476 6 6 0 1.687758 -0.452956 0.197008 7 1 0 1.156215 2.334666 -0.371848 8 1 0 -0.296103 0.564402 -1.453569 9 1 0 0.296103 -0.564402 -1.453569 10 1 0 1.889661 -0.810550 1.208992 11 1 0 2.586297 -0.275733 -0.398378 12 1 0 0.350852 2.021814 1.227286 13 1 0 -2.586297 0.275733 -0.398378 14 1 0 -1.889661 0.810550 1.208992 15 1 0 -0.350852 -2.021814 1.227286 16 1 0 -1.156215 -2.334666 -0.371848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3101482 3.7743028 2.3313286 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 226.6091460718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.434821534 A.U. after 12 cycles Convg = 0.7441D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007916632 0.020858007 0.025920637 2 6 0.038690131 0.122009412 -0.085918762 3 6 -0.033277680 0.001487010 -0.030386941 4 6 -0.027016527 -0.012872725 -0.016553222 5 6 0.003446786 -0.139626010 0.065252995 6 6 0.006433961 0.009735810 0.043552262 7 1 0.005022962 -0.011753084 0.016472678 8 1 0.021245040 0.051057510 -0.037354683 9 1 0.004500662 -0.061821271 0.024727877 10 1 -0.005857572 0.013021886 -0.001396329 11 1 0.010388614 0.017906010 -0.004978622 12 1 -0.006760734 -0.002340105 0.012902756 13 1 -0.002836708 -0.021063310 0.001274841 14 1 -0.009145254 -0.006749506 0.008754365 15 1 -0.010352578 0.009494837 -0.004509648 16 1 -0.002397734 0.010655529 -0.017760203 ------------------------------------------------------------------- Cartesian Forces: Max 0.139626010 RMS 0.036930670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089156985 RMS 0.032945065 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.20541 -0.06067 -0.05210 -0.04125 0.01174 Eigenvalues --- 0.01235 0.02073 0.02154 0.02340 0.02447 Eigenvalues --- 0.02638 0.02764 0.02775 0.02943 0.03028 Eigenvalues --- 0.05718 0.05845 0.05874 0.06085 0.06146 Eigenvalues --- 0.07143 0.07517 0.07653 0.12236 0.12671 Eigenvalues --- 0.12924 0.14002 0.28835 0.31837 0.33084 Eigenvalues --- 0.35010 0.35148 0.35239 0.35442 0.35644 Eigenvalues --- 0.35772 0.35890 0.35943 0.36710 0.40023 Eigenvalues --- 0.43669 0.804541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23451 -0.00287 -0.00433 -0.23178 -0.00130 R6 R7 R8 R9 R10 1 0.54531 0.00234 0.00436 -0.23451 0.00433 R11 R12 R13 R14 R15 1 0.00287 0.23178 0.00130 -0.00436 -0.00234 R16 A1 A2 A3 A4 1 -0.54531 -0.02692 -0.03596 0.01062 0.00167 A5 A6 A7 A8 A9 1 -0.00428 0.00270 -0.11977 0.03533 0.03929 A10 A11 A12 A13 A14 1 0.01587 -0.00798 -0.00936 -0.11226 -0.01340 A15 A16 A17 A18 A19 1 0.01866 0.03596 0.02692 -0.01062 -0.00167 A20 A21 A22 A23 A24 1 0.00428 -0.00270 -0.03929 -0.03533 0.00936 A25 A26 A27 A28 A29 1 0.11226 -0.01866 0.01340 0.11977 0.00798 A30 D1 D2 D3 D4 1 -0.01587 0.11132 0.10864 -0.01350 -0.01618 D5 D6 D7 D8 D9 1 0.05355 0.10306 -0.01470 0.05612 0.10563 D10 D11 D12 D13 D14 1 -0.01213 -0.00331 -0.00180 -0.01029 0.00573 D15 D16 D17 D18 D19 1 0.00724 -0.00125 0.00005 0.00156 -0.00693 D20 D21 D22 D23 D24 1 -0.06449 -0.06181 0.01350 0.01618 -0.11132 D25 D26 D27 D28 D29 1 -0.10864 0.01470 -0.10306 0.01213 -0.10563 D30 D31 D32 D33 D34 1 0.06449 0.06181 0.00331 -0.00005 -0.00573 D35 D36 D37 D38 D39 1 0.01029 0.00693 0.00125 0.00180 -0.00156 D40 D41 D42 1 -0.00724 -0.05355 -0.05612 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05403 0.23451 0.00000 -0.20541 2 R2 0.00408 -0.00287 0.00000 -0.06067 3 R3 0.00299 -0.00433 0.04402 -0.05210 4 R4 -0.05467 -0.23178 -0.03972 -0.04125 5 R5 0.00000 -0.00130 -0.00110 0.01174 6 R6 0.57731 0.54531 0.00000 0.01235 7 R7 -0.00408 0.00234 0.00000 0.02073 8 R8 -0.00299 0.00436 0.00000 0.02154 9 R9 -0.05403 -0.23451 -0.01805 0.02340 10 R10 -0.00299 0.00433 0.00000 0.02447 11 R11 -0.00408 0.00287 -0.00937 0.02638 12 R12 0.05467 0.23178 0.00000 0.02764 13 R13 0.00000 0.00130 0.02788 0.02775 14 R14 0.00299 -0.00436 -0.00653 0.02943 15 R15 0.00408 -0.00234 0.00000 0.03028 16 R16 -0.57731 -0.54531 0.00000 0.05718 17 A1 -0.01850 -0.02692 0.01655 0.05845 18 A2 -0.01450 -0.03596 0.01030 0.05874 19 A3 -0.02830 0.01062 0.01433 0.06085 20 A4 -0.00014 0.00167 0.00000 0.06146 21 A5 -0.00942 -0.00428 0.00000 0.07143 22 A6 0.00955 0.00270 -0.00755 0.07517 23 A7 -0.11224 -0.11977 -0.00270 0.07653 24 A8 0.03606 0.03533 0.00000 0.12236 25 A9 0.03298 0.03929 0.00215 0.12671 26 A10 -0.04753 0.01587 -0.02685 0.12924 27 A11 -0.01028 -0.00798 0.00000 0.14002 28 A12 0.02672 -0.00936 0.00000 0.28835 29 A13 -0.11194 -0.11226 0.00000 0.31837 30 A14 0.00833 -0.01340 0.02299 0.33084 31 A15 -0.03032 0.01866 0.00039 0.35010 32 A16 0.01450 0.03596 0.00000 0.35148 33 A17 0.01850 0.02692 0.00000 0.35239 34 A18 0.02830 -0.01062 0.00107 0.35442 35 A19 0.00014 -0.00167 -0.00624 0.35644 36 A20 0.00942 0.00428 0.00000 0.35772 37 A21 -0.00955 -0.00270 -0.03007 0.35890 38 A22 -0.03298 -0.03929 0.00000 0.35943 39 A23 -0.03606 -0.03533 -0.00326 0.36710 40 A24 -0.02672 0.00936 0.00000 0.40023 41 A25 0.11194 0.11226 -0.06784 0.43669 42 A26 0.03032 -0.01866 0.28862 0.80454 43 A27 -0.00833 0.01340 0.000001000.00000 44 A28 0.11224 0.11977 0.000001000.00000 45 A29 0.01028 0.00798 0.000001000.00000 46 A30 0.04753 -0.01587 0.000001000.00000 47 D1 0.16088 0.11132 0.000001000.00000 48 D2 0.16081 0.10864 0.000001000.00000 49 D3 0.00376 -0.01350 0.000001000.00000 50 D4 0.00369 -0.01618 0.000001000.00000 51 D5 0.05706 0.05355 0.000001000.00000 52 D6 0.17566 0.10306 0.000001000.00000 53 D7 -0.01022 -0.01470 0.000001000.00000 54 D8 0.05676 0.05612 0.000001000.00000 55 D9 0.17535 0.10563 0.000001000.00000 56 D10 -0.01052 -0.01213 0.000001000.00000 57 D11 0.00003 -0.00331 0.000001000.00000 58 D12 -0.02061 -0.00180 0.000001000.00000 59 D13 -0.00032 -0.01029 0.000001000.00000 60 D14 0.01264 0.00573 0.000001000.00000 61 D15 -0.00799 0.00724 0.000001000.00000 62 D16 0.01229 -0.00125 0.000001000.00000 63 D17 0.00743 0.00005 0.000001000.00000 64 D18 -0.01321 0.00156 0.000001000.00000 65 D19 0.00707 -0.00693 0.000001000.00000 66 D20 -0.05698 -0.06449 0.000001000.00000 67 D21 -0.05690 -0.06181 0.000001000.00000 68 D22 -0.00376 0.01350 0.000001000.00000 69 D23 -0.00369 0.01618 0.000001000.00000 70 D24 -0.16088 -0.11132 0.000001000.00000 71 D25 -0.16081 -0.10864 0.000001000.00000 72 D26 0.01022 0.01470 0.000001000.00000 73 D27 -0.17566 -0.10306 0.000001000.00000 74 D28 0.01052 0.01213 0.000001000.00000 75 D29 -0.17535 -0.10563 0.000001000.00000 76 D30 0.05698 0.06449 0.000001000.00000 77 D31 0.05690 0.06181 0.000001000.00000 78 D32 -0.00003 0.00331 0.000001000.00000 79 D33 -0.00743 -0.00005 0.000001000.00000 80 D34 -0.01264 -0.00573 0.000001000.00000 81 D35 0.00032 0.01029 0.000001000.00000 82 D36 -0.00707 0.00693 0.000001000.00000 83 D37 -0.01229 0.00125 0.000001000.00000 84 D38 0.02061 0.00180 0.000001000.00000 85 D39 0.01321 -0.00156 0.000001000.00000 86 D40 0.00799 -0.00724 0.000001000.00000 87 D41 -0.05706 -0.05355 0.000001000.00000 88 D42 -0.05676 -0.05612 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-1.46757966D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.05728650 RMS(Int)= 0.00184690 Iteration 2 RMS(Cart)= 0.00223284 RMS(Int)= 0.00066687 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00066686 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67187 -0.06920 0.00000 -0.01869 -0.01916 2.65271 R2 2.06444 -0.01395 0.00000 -0.01214 -0.01214 2.05230 R3 2.06426 -0.01286 0.00000 -0.01080 -0.01080 2.05346 R4 2.68038 -0.06673 0.00000 -0.04721 -0.04672 2.63366 R5 2.05882 -0.03685 0.00000 -0.01058 -0.01058 2.04824 R6 4.62267 0.08916 0.00000 0.00877 0.00876 4.63143 R7 2.06427 -0.01383 0.00000 -0.01114 -0.01114 2.05313 R8 2.06383 -0.01249 0.00000 -0.01077 -0.01077 2.05305 R9 2.67187 -0.06920 0.00000 -0.01869 -0.01916 2.65271 R10 2.06426 -0.01286 0.00000 -0.01080 -0.01080 2.05346 R11 2.06444 -0.01395 0.00000 -0.01214 -0.01214 2.05230 R12 2.68038 -0.06673 0.00000 -0.04721 -0.04672 2.63366 R13 2.05882 -0.03685 0.00000 -0.01058 -0.01058 2.04824 R14 2.06383 -0.01249 0.00000 -0.01077 -0.01077 2.05305 R15 2.06427 -0.01383 0.00000 -0.01114 -0.01114 2.05313 R16 4.62267 0.08916 0.00000 0.00877 0.00876 4.63143 A1 2.12512 -0.00600 0.00000 0.00727 0.00739 2.13251 A2 2.09988 -0.00815 0.00000 -0.02681 -0.02647 2.07341 A3 1.96516 0.01151 0.00000 0.01617 0.01566 1.98082 A4 2.16666 0.05071 0.00000 -0.02889 -0.02963 2.13703 A5 2.04774 -0.02575 0.00000 0.04629 0.04586 2.09360 A6 2.06821 -0.02569 0.00000 -0.01915 -0.01933 2.04888 A7 1.42554 0.04215 0.00000 0.00287 0.00511 1.43064 A8 2.09590 -0.00549 0.00000 -0.00293 -0.00378 2.09211 A9 2.05589 -0.00828 0.00000 0.01544 0.01524 2.07113 A10 1.83470 0.01087 0.00000 0.00731 0.00673 1.84143 A11 1.95545 -0.04958 0.00000 -0.04569 -0.04643 1.90902 A12 1.98898 0.01112 0.00000 0.00743 0.00742 1.99639 A13 1.41977 0.04068 0.00000 0.06537 0.06613 1.48590 A14 1.91354 -0.04958 0.00000 -0.04989 -0.04933 1.86421 A15 1.79716 0.01132 0.00000 -0.01132 -0.01268 1.78448 A16 2.09988 -0.00815 0.00000 -0.02681 -0.02647 2.07341 A17 2.12512 -0.00600 0.00000 0.00727 0.00739 2.13251 A18 1.96516 0.01151 0.00000 0.01617 0.01566 1.98082 A19 2.16666 0.05071 0.00000 -0.02889 -0.02963 2.13703 A20 2.04774 -0.02575 0.00000 0.04629 0.04586 2.09360 A21 2.06821 -0.02569 0.00000 -0.01915 -0.01933 2.04888 A22 2.05589 -0.00828 0.00000 0.01544 0.01524 2.07113 A23 2.09590 -0.00549 0.00000 -0.00293 -0.00378 2.09211 A24 1.98898 0.01112 0.00000 0.00743 0.00742 1.99639 A25 1.41977 0.04068 0.00000 0.06537 0.06613 1.48590 A26 1.79716 0.01132 0.00000 -0.01132 -0.01268 1.78448 A27 1.91354 -0.04958 0.00000 -0.04989 -0.04933 1.86421 A28 1.42554 0.04215 0.00000 0.00287 0.00511 1.43064 A29 1.95545 -0.04958 0.00000 -0.04569 -0.04643 1.90902 A30 1.83470 0.01087 0.00000 0.00731 0.00673 1.84143 D1 -2.68309 -0.02745 0.00000 -0.04864 -0.04847 -2.73156 D2 0.49540 -0.00334 0.00000 0.00829 0.00909 0.50449 D3 -0.02490 -0.03085 0.00000 -0.05273 -0.05273 -0.07763 D4 -3.12960 -0.00674 0.00000 0.00419 0.00483 -3.12477 D5 -1.85667 0.06496 0.00000 0.08316 0.08276 -1.77392 D6 2.63398 0.02865 0.00000 0.07304 0.07208 2.70606 D7 0.07338 0.02995 0.00000 0.03359 0.03321 0.10659 D8 1.24762 0.04061 0.00000 0.02689 0.02789 1.27551 D9 -0.54491 0.00430 0.00000 0.01677 0.01722 -0.52770 D10 -3.10551 0.00560 0.00000 -0.02268 -0.02166 -3.12717 D11 -0.00339 -0.00060 0.00000 0.02624 0.02740 0.02401 D12 2.07695 0.00267 0.00000 0.01768 0.01775 2.09470 D13 -2.11090 -0.00121 0.00000 0.00672 0.00724 -2.10367 D14 2.07409 0.00312 0.00000 0.02373 0.02458 2.09867 D15 -2.12876 0.00640 0.00000 0.01517 0.01493 -2.11383 D16 -0.03342 0.00252 0.00000 0.00421 0.00442 -0.02901 D17 -2.04004 -0.00569 0.00000 0.01030 0.01081 -2.02922 D18 0.04030 -0.00242 0.00000 0.00173 0.00117 0.04147 D19 2.13564 -0.00630 0.00000 -0.00923 -0.00935 2.12629 D20 1.85563 -0.06554 0.00000 -0.07433 -0.07403 1.78160 D21 -1.24906 -0.04143 0.00000 -0.01740 -0.01647 -1.26553 D22 -0.02490 -0.03085 0.00000 -0.05273 -0.05273 -0.07763 D23 -3.12960 -0.00674 0.00000 0.00419 0.00483 -3.12477 D24 -2.68309 -0.02745 0.00000 -0.04864 -0.04847 -2.73156 D25 0.49540 -0.00334 0.00000 0.00829 0.00909 0.50449 D26 0.07338 0.02995 0.00000 0.03359 0.03321 0.10659 D27 2.63398 0.02865 0.00000 0.07304 0.07208 2.70606 D28 -3.10551 0.00560 0.00000 -0.02268 -0.02166 -3.12717 D29 -0.54491 0.00430 0.00000 0.01677 0.01722 -0.52770 D30 1.85563 -0.06554 0.00000 -0.07433 -0.07403 1.78160 D31 -1.24906 -0.04143 0.00000 -0.01740 -0.01647 -1.26553 D32 -0.00339 -0.00060 0.00000 0.02624 0.02740 0.02401 D33 -2.04004 -0.00569 0.00000 0.01030 0.01081 -2.02922 D34 2.07409 0.00312 0.00000 0.02373 0.02458 2.09867 D35 -2.11090 -0.00121 0.00000 0.00672 0.00724 -2.10367 D36 2.13564 -0.00630 0.00000 -0.00923 -0.00935 2.12629 D37 -0.03342 0.00252 0.00000 0.00421 0.00442 -0.02901 D38 2.07695 0.00267 0.00000 0.01768 0.01775 2.09470 D39 0.04030 -0.00242 0.00000 0.00173 0.00117 0.04147 D40 -2.12876 0.00640 0.00000 0.01517 0.01493 -2.11383 D41 -1.85667 0.06496 0.00000 0.08316 0.08276 -1.77392 D42 1.24762 0.04061 0.00000 0.02689 0.02789 1.27551 Item Value Threshold Converged? Maximum Force 0.089157 0.000450 NO RMS Force 0.032945 0.000300 NO Maximum Displacement 0.235514 0.001800 NO RMS Displacement 0.057322 0.001200 NO Predicted change in Energy=-5.443514D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061530 -0.450278 0.136079 2 6 0 0.034794 0.097508 1.424948 3 6 0 1.255532 0.446582 1.999643 4 6 0 0.917374 -1.676158 3.177043 5 6 0 -0.259707 -1.772102 2.418223 6 6 0 -0.359936 -2.589638 1.293984 7 1 0 -0.969347 -0.380205 -0.455884 8 1 0 -0.850390 0.181699 2.044759 9 1 0 -1.104676 -1.132951 2.646955 10 1 0 0.469550 -3.248647 1.053177 11 1 0 -1.331906 -2.957984 0.977729 12 1 0 0.840465 -0.540376 -0.463154 13 1 0 1.290802 1.206543 2.775295 14 1 0 2.154421 0.382992 1.392779 15 1 0 1.758516 -2.314831 2.921366 16 1 0 0.911212 -1.364115 4.217261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403756 0.000000 3 C 2.451913 1.393674 0.000000 4 C 3.421768 2.644745 2.450846 0.000000 5 C 2.644745 2.137467 2.719138 1.403756 0.000000 6 C 2.450846 2.719138 3.510886 2.451913 1.393674 7 H 1.086030 2.184957 3.415153 4.293876 3.271308 8 H 2.159804 1.083884 2.122995 2.803336 2.075023 9 H 2.803336 2.075023 2.912819 2.159804 1.083884 10 H 2.992321 3.394698 3.894647 2.680312 2.139008 11 H 2.934419 3.376966 4.396613 3.396957 2.151964 12 H 1.086643 2.149635 2.685467 3.814046 3.321123 13 H 3.396957 2.151964 1.086472 2.934419 3.376966 14 H 2.680312 2.139008 1.086429 2.992321 3.394698 15 H 3.814046 3.321123 2.954313 1.086643 2.149635 16 H 4.293876 3.271308 2.883576 1.086030 2.184957 6 7 8 9 10 6 C 0.000000 7 H 2.883576 0.000000 8 H 2.912819 2.565755 0.000000 9 H 2.122995 3.195708 1.468198 0.000000 10 H 1.086429 3.546216 3.806934 3.081312 0.000000 11 H 1.086472 2.971807 3.350823 2.483685 1.826314 12 H 2.954313 1.816900 3.109664 3.715843 3.125950 13 H 4.396613 4.250477 2.483685 3.350823 4.846530 14 H 3.894647 3.709171 3.081312 3.806934 4.017825 15 H 2.685467 4.752876 3.715843 3.109664 2.454297 16 H 3.415153 5.132530 3.195708 2.565755 3.709171 11 12 13 14 15 11 H 0.000000 12 H 3.555301 0.000000 13 H 5.239572 3.707031 0.000000 14 H 4.846530 2.454297 1.826314 0.000000 15 H 3.707031 3.930201 3.555301 3.125950 0.000000 16 H 4.250477 4.752876 2.971807 3.546216 1.816900 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 -0.517966 1.630594 -0.190260 2 6 0 0.517966 0.934828 0.452614 3 6 0 1.673293 0.530727 -0.213906 4 6 0 0.517966 -1.630594 -0.190260 5 6 0 -0.517966 -0.934828 0.452614 6 6 0 -1.673293 -0.530727 -0.213906 7 1 0 -1.216879 2.259407 0.353408 8 1 0 0.398756 0.616356 1.481774 9 1 0 -0.398756 -0.616356 1.481774 10 1 0 -1.820405 -0.849620 -1.242008 11 1 0 -2.592860 -0.374641 0.343278 12 1 0 -0.384688 1.927079 -1.227143 13 1 0 2.592860 0.374641 0.343278 14 1 0 1.820405 0.849620 -1.242008 15 1 0 0.384688 -1.927079 -1.227143 16 1 0 1.216879 -2.259407 0.353408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4359279 3.6705715 2.3425973 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 226.9771469788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: 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) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.486487253 A.U. after 12 cycles Convg = 0.7584D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002431167 0.014696313 0.020824581 2 6 0.031458873 0.085287395 -0.067519802 3 6 -0.021358102 0.001282390 -0.015154460 4 6 -0.022110516 -0.006468772 -0.011172977 5 6 0.009403191 -0.102371003 0.047479279 6 6 0.000922038 0.007261518 0.025177190 7 1 0.002144564 -0.010044263 0.013419097 8 1 0.012534002 0.030994468 -0.025447898 9 1 0.004503193 -0.038117377 0.017092120 10 1 -0.004291114 0.009530026 -0.001406992 11 1 0.007059578 0.015315042 -0.006681250 12 1 -0.005476627 -0.001911596 0.008192921 13 1 -0.001501223 -0.017638879 0.003955193 14 1 -0.006427802 -0.005048662 0.006664012 15 1 -0.006811134 0.007048862 -0.002166471 16 1 -0.002480087 0.010184538 -0.013254541 ------------------------------------------------------------------- Cartesian Forces: Max 0.102371003 RMS 0.026424007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056461180 RMS 0.022260301 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.20534 -0.06049 -0.05319 0.01123 0.01234 Eigenvalues --- 0.02028 0.02073 0.02152 0.02446 0.02482 Eigenvalues --- 0.02655 0.02759 0.02792 0.03026 0.03766 Eigenvalues --- 0.05713 0.05866 0.06021 0.06144 0.06346 Eigenvalues --- 0.07136 0.07536 0.07695 0.12193 0.12645 Eigenvalues --- 0.13697 0.13979 0.28818 0.31836 0.33091 Eigenvalues --- 0.35011 0.35148 0.35239 0.35450 0.35643 Eigenvalues --- 0.35772 0.35881 0.35942 0.36782 0.40007 Eigenvalues --- 0.44350 0.792291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23564 -0.00287 -0.00432 -0.23075 -0.00132 R6 R7 R8 R9 R10 1 0.54556 0.00233 0.00437 -0.23564 0.00432 R11 R12 R13 R14 R15 1 0.00287 0.23075 0.00132 -0.00437 -0.00233 R16 A1 A2 A3 A4 1 -0.54556 -0.02781 -0.03527 0.00984 0.00235 A5 A6 A7 A8 A9 1 -0.00468 0.00258 -0.11551 0.03453 0.03464 A10 A11 A12 A13 A14 1 0.01526 -0.00884 -0.00959 -0.11215 -0.01689 A15 A16 A17 A18 A19 1 0.01991 0.03527 0.02781 -0.00984 -0.00235 A20 A21 A22 A23 A24 1 0.00468 -0.00258 -0.03464 -0.03453 0.00959 A25 A26 A27 A28 A29 1 0.11215 -0.01991 0.01689 0.11551 0.00884 A30 D1 D2 D3 D4 1 -0.01526 0.11206 0.10868 -0.01154 -0.01491 D5 D6 D7 D8 D9 1 0.05565 0.10268 -0.01459 0.05857 0.10560 D10 D11 D12 D13 D14 1 -0.01167 -0.00265 -0.00028 -0.00910 0.00545 D15 D16 D17 D18 D19 1 0.00782 -0.00100 -0.00183 0.00054 -0.00828 D20 D21 D22 D23 D24 1 -0.06663 -0.06325 0.01154 0.01491 -0.11206 D25 D26 D27 D28 D29 1 -0.10868 0.01459 -0.10268 0.01167 -0.10560 D30 D31 D32 D33 D34 1 0.06663 0.06325 0.00265 0.00183 -0.00545 D35 D36 D37 D38 D39 1 0.00910 0.00828 0.00100 0.00028 -0.00054 D40 D41 D42 1 -0.00782 -0.05565 -0.05857 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05540 0.23564 0.00000 -0.20534 2 R2 0.00408 -0.00287 0.00000 -0.06049 3 R3 0.00300 -0.00432 0.02710 -0.05319 4 R4 -0.05285 -0.23075 0.00565 0.01123 5 R5 0.00000 -0.00132 0.00000 0.01234 6 R6 0.57564 0.54556 -0.01062 0.02028 7 R7 -0.00408 0.00233 0.00000 0.02073 8 R8 -0.00300 0.00437 0.00000 0.02152 9 R9 -0.05540 -0.23564 0.00000 0.02446 10 R10 -0.00300 0.00432 0.00354 0.02482 11 R11 -0.00408 0.00287 -0.00281 0.02655 12 R12 0.05285 0.23075 0.00000 0.02759 13 R13 0.00000 0.00132 0.01831 0.02792 14 R14 0.00300 -0.00437 0.00000 0.03026 15 R15 0.00408 -0.00233 -0.03560 0.03766 16 R16 -0.57564 -0.54556 0.00000 0.05713 17 A1 -0.02165 -0.02781 0.00238 0.05866 18 A2 -0.01374 -0.03527 -0.00313 0.06021 19 A3 -0.02796 0.00984 0.00000 0.06144 20 A4 0.00079 0.00235 0.03021 0.06346 21 A5 -0.00998 -0.00468 0.00000 0.07136 22 A6 0.00924 0.00258 -0.00868 0.07536 23 A7 -0.10939 -0.11551 -0.00837 0.07695 24 A8 0.03545 0.03453 0.00000 0.12193 25 A9 0.02853 0.03464 0.00283 0.12645 26 A10 -0.04755 0.01526 -0.02628 0.13697 27 A11 -0.01146 -0.00884 0.00000 0.13979 28 A12 0.02466 -0.00959 0.00000 0.28818 29 A13 -0.11446 -0.11215 0.00000 0.31836 30 A14 0.00574 -0.01689 0.02007 0.33091 31 A15 -0.02687 0.01991 0.00088 0.35011 32 A16 0.01374 0.03527 0.00000 0.35148 33 A17 0.02165 0.02781 0.00000 0.35239 34 A18 0.02796 -0.00984 -0.00074 0.35450 35 A19 -0.00079 -0.00235 -0.00753 0.35643 36 A20 0.00998 0.00468 0.00000 0.35772 37 A21 -0.00924 -0.00258 -0.02071 0.35881 38 A22 -0.02853 -0.03464 0.00000 0.35942 39 A23 -0.03545 -0.03453 -0.00490 0.36782 40 A24 -0.02466 0.00959 0.00000 0.40007 41 A25 0.11446 0.11215 -0.04353 0.44350 42 A26 0.02687 -0.01991 0.19111 0.79229 43 A27 -0.00574 0.01689 0.000001000.00000 44 A28 0.10939 0.11551 0.000001000.00000 45 A29 0.01146 0.00884 0.000001000.00000 46 A30 0.04755 -0.01526 0.000001000.00000 47 D1 0.16284 0.11206 0.000001000.00000 48 D2 0.16178 0.10868 0.000001000.00000 49 D3 0.00527 -0.01154 0.000001000.00000 50 D4 0.00422 -0.01491 0.000001000.00000 51 D5 0.05984 0.05565 0.000001000.00000 52 D6 0.17590 0.10268 0.000001000.00000 53 D7 -0.01031 -0.01459 0.000001000.00000 54 D8 0.05990 0.05857 0.000001000.00000 55 D9 0.17596 0.10560 0.000001000.00000 56 D10 -0.01026 -0.01167 0.000001000.00000 57 D11 0.00002 -0.00265 0.000001000.00000 58 D12 -0.01929 -0.00028 0.000001000.00000 59 D13 0.00198 -0.00910 0.000001000.00000 60 D14 0.01104 0.00545 0.000001000.00000 61 D15 -0.00826 0.00782 0.000001000.00000 62 D16 0.01300 -0.00100 0.000001000.00000 63 D17 0.00540 -0.00183 0.000001000.00000 64 D18 -0.01391 0.00054 0.000001000.00000 65 D19 0.00736 -0.00828 0.000001000.00000 66 D20 -0.06042 -0.06663 0.000001000.00000 67 D21 -0.05937 -0.06325 0.000001000.00000 68 D22 -0.00527 0.01154 0.000001000.00000 69 D23 -0.00422 0.01491 0.000001000.00000 70 D24 -0.16284 -0.11206 0.000001000.00000 71 D25 -0.16178 -0.10868 0.000001000.00000 72 D26 0.01031 0.01459 0.000001000.00000 73 D27 -0.17590 -0.10268 0.000001000.00000 74 D28 0.01026 0.01167 0.000001000.00000 75 D29 -0.17596 -0.10560 0.000001000.00000 76 D30 0.06042 0.06663 0.000001000.00000 77 D31 0.05937 0.06325 0.000001000.00000 78 D32 -0.00002 0.00265 0.000001000.00000 79 D33 -0.00540 0.00183 0.000001000.00000 80 D34 -0.01104 -0.00545 0.000001000.00000 81 D35 -0.00198 0.00910 0.000001000.00000 82 D36 -0.00736 0.00828 0.000001000.00000 83 D37 -0.01300 0.00100 0.000001000.00000 84 D38 0.01929 0.00028 0.000001000.00000 85 D39 0.01391 -0.00054 0.000001000.00000 86 D40 0.00826 -0.00782 0.000001000.00000 87 D41 -0.05984 -0.05565 0.000001000.00000 88 D42 -0.05990 -0.05857 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-9.07257116D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.05133850 RMS(Int)= 0.00215743 Iteration 2 RMS(Cart)= 0.00233124 RMS(Int)= 0.00082656 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00082655 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65271 -0.04538 0.00000 -0.02495 -0.02448 2.62823 R2 2.05230 -0.00976 0.00000 -0.00754 -0.00754 2.04476 R3 2.05346 -0.00891 0.00000 -0.00770 -0.00770 2.04576 R4 2.63366 -0.04017 0.00000 0.00224 0.00176 2.63543 R5 2.04824 -0.02238 0.00000 -0.00027 -0.00027 2.04798 R6 4.63143 0.05646 0.00000 -0.03278 -0.03277 4.59866 R7 2.05313 -0.00956 0.00000 -0.00820 -0.00820 2.04493 R8 2.05305 -0.00875 0.00000 -0.00787 -0.00787 2.04519 R9 2.65271 -0.04538 0.00000 -0.02495 -0.02448 2.62823 R10 2.05346 -0.00891 0.00000 -0.00770 -0.00770 2.04576 R11 2.05230 -0.00976 0.00000 -0.00754 -0.00754 2.04476 R12 2.63366 -0.04017 0.00000 0.00224 0.00176 2.63543 R13 2.04824 -0.02238 0.00000 -0.00027 -0.00027 2.04798 R14 2.05305 -0.00875 0.00000 -0.00787 -0.00787 2.04519 R15 2.05313 -0.00956 0.00000 -0.00820 -0.00820 2.04493 R16 4.63143 0.05646 0.00000 -0.03278 -0.03277 4.59866 A1 2.13251 -0.00488 0.00000 -0.00496 -0.00573 2.12678 A2 2.07341 -0.00428 0.00000 0.00597 0.00598 2.07939 A3 1.98082 0.00804 0.00000 0.00847 0.00862 1.98944 A4 2.13703 0.03208 0.00000 -0.04797 -0.04915 2.08788 A5 2.09360 -0.01747 0.00000 -0.00219 -0.00263 2.09097 A6 2.04888 -0.01611 0.00000 0.04417 0.04328 2.09216 A7 1.43064 0.02959 0.00000 0.05734 0.05887 1.48951 A8 2.09211 -0.00291 0.00000 0.01036 0.01087 2.10299 A9 2.07113 -0.00514 0.00000 -0.01702 -0.01683 2.05430 A10 1.84143 0.00485 0.00000 -0.02439 -0.02626 1.81518 A11 1.90902 -0.03506 0.00000 -0.04553 -0.04539 1.86362 A12 1.99639 0.00802 0.00000 0.01373 0.01289 2.00929 A13 1.48590 0.02872 0.00000 0.01339 0.01627 1.50216 A14 1.86421 -0.03499 0.00000 -0.03565 -0.03664 1.82757 A15 1.78448 0.00621 0.00000 -0.00003 -0.00107 1.78342 A16 2.07341 -0.00428 0.00000 0.00597 0.00598 2.07939 A17 2.13251 -0.00488 0.00000 -0.00496 -0.00573 2.12678 A18 1.98082 0.00804 0.00000 0.00847 0.00862 1.98944 A19 2.13703 0.03208 0.00000 -0.04797 -0.04915 2.08788 A20 2.09360 -0.01747 0.00000 -0.00219 -0.00263 2.09097 A21 2.04888 -0.01611 0.00000 0.04417 0.04328 2.09216 A22 2.07113 -0.00514 0.00000 -0.01702 -0.01683 2.05430 A23 2.09211 -0.00291 0.00000 0.01036 0.01087 2.10299 A24 1.99639 0.00802 0.00000 0.01373 0.01289 2.00929 A25 1.48590 0.02872 0.00000 0.01339 0.01627 1.50216 A26 1.78448 0.00621 0.00000 -0.00003 -0.00107 1.78342 A27 1.86421 -0.03499 0.00000 -0.03565 -0.03664 1.82757 A28 1.43064 0.02959 0.00000 0.05734 0.05887 1.48951 A29 1.90902 -0.03506 0.00000 -0.04553 -0.04539 1.86362 A30 1.84143 0.00485 0.00000 -0.02439 -0.02626 1.81518 D1 -2.73156 -0.02274 0.00000 -0.07501 -0.07377 -2.80533 D2 0.50449 -0.00254 0.00000 -0.00067 -0.00102 0.50347 D3 -0.07763 -0.02324 0.00000 -0.05016 -0.04983 -0.12746 D4 -3.12477 -0.00303 0.00000 0.02418 0.02293 -3.10184 D5 -1.77392 0.04607 0.00000 0.07336 0.07271 -1.70121 D6 2.70606 0.02397 0.00000 0.06965 0.06919 2.77525 D7 0.10659 0.02161 0.00000 0.05133 0.05132 0.15790 D8 1.27551 0.02619 0.00000 -0.00140 -0.00245 1.27306 D9 -0.52770 0.00410 0.00000 -0.00511 -0.00597 -0.53366 D10 -3.12717 0.00174 0.00000 -0.02343 -0.02384 3.13217 D11 0.02401 -0.00056 0.00000 -0.01685 -0.01764 0.00637 D12 2.09470 0.00112 0.00000 -0.00904 -0.00935 2.08535 D13 -2.10367 -0.00161 0.00000 -0.01448 -0.01510 -2.11876 D14 2.09867 0.00345 0.00000 0.00781 0.00715 2.10582 D15 -2.11383 0.00513 0.00000 0.01562 0.01545 -2.09838 D16 -0.02901 0.00240 0.00000 0.01018 0.00970 -0.01930 D17 -2.02922 -0.00380 0.00000 -0.01621 -0.01613 -2.04535 D18 0.04147 -0.00212 0.00000 -0.00839 -0.00784 0.03363 D19 2.12629 -0.00485 0.00000 -0.01383 -0.01358 2.11270 D20 1.78160 -0.04783 0.00000 -0.08314 -0.08235 1.69926 D21 -1.26553 -0.02762 0.00000 -0.00880 -0.00960 -1.27513 D22 -0.07763 -0.02324 0.00000 -0.05016 -0.04983 -0.12746 D23 -3.12477 -0.00303 0.00000 0.02418 0.02293 -3.10184 D24 -2.73156 -0.02274 0.00000 -0.07501 -0.07377 -2.80533 D25 0.50449 -0.00254 0.00000 -0.00067 -0.00102 0.50347 D26 0.10659 0.02161 0.00000 0.05133 0.05132 0.15790 D27 2.70606 0.02397 0.00000 0.06965 0.06919 2.77525 D28 -3.12717 0.00174 0.00000 -0.02343 -0.02384 3.13217 D29 -0.52770 0.00410 0.00000 -0.00511 -0.00597 -0.53366 D30 1.78160 -0.04783 0.00000 -0.08314 -0.08235 1.69926 D31 -1.26553 -0.02762 0.00000 -0.00880 -0.00960 -1.27513 D32 0.02401 -0.00056 0.00000 -0.01685 -0.01764 0.00637 D33 -2.02922 -0.00380 0.00000 -0.01621 -0.01613 -2.04535 D34 2.09867 0.00345 0.00000 0.00781 0.00715 2.10582 D35 -2.10367 -0.00161 0.00000 -0.01448 -0.01510 -2.11876 D36 2.12629 -0.00485 0.00000 -0.01383 -0.01358 2.11270 D37 -0.02901 0.00240 0.00000 0.01018 0.00970 -0.01930 D38 2.09470 0.00112 0.00000 -0.00904 -0.00935 2.08535 D39 0.04147 -0.00212 0.00000 -0.00839 -0.00784 0.03363 D40 -2.11383 0.00513 0.00000 0.01562 0.01545 -2.09838 D41 -1.77392 0.04607 0.00000 0.07336 0.07271 -1.70121 D42 1.27551 0.02619 0.00000 -0.00140 -0.00245 1.27306 Item Value Threshold Converged? Maximum Force 0.056461 0.000450 NO RMS Force 0.022260 0.000300 NO Maximum Displacement 0.188813 0.001800 NO RMS Displacement 0.051915 0.001200 NO Predicted change in Energy=-3.002928D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050415 -0.443460 0.139388 2 6 0 -0.005585 0.140674 1.400778 3 6 0 1.228282 0.418011 1.988644 4 6 0 0.915645 -1.686901 3.169131 5 6 0 -0.285139 -1.787754 2.474670 6 6 0 -0.346691 -2.555212 1.311851 7 1 0 -0.937114 -0.399371 -0.479187 8 1 0 -0.914418 0.234228 1.983675 9 1 0 -1.119826 -1.152378 2.746871 10 1 0 0.510079 -3.170251 1.069009 11 1 0 -1.296121 -2.925696 0.948077 12 1 0 0.869518 -0.565249 -0.418145 13 1 0 1.307061 1.152497 2.779423 14 1 0 2.113876 0.304603 1.376955 15 1 0 1.754020 -2.300225 2.864314 16 1 0 0.952001 -1.375478 4.204751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390801 0.000000 3 C 2.407684 1.394607 0.000000 4 C 3.414492 2.704767 2.433504 0.000000 5 C 2.704767 2.224911 2.718835 1.390801 0.000000 6 C 2.433504 2.718835 3.432003 2.407684 1.394607 7 H 1.082043 2.166487 3.383378 4.289600 3.328356 8 H 2.146429 1.083742 2.150572 2.906057 2.173817 9 H 2.906057 2.173817 2.924831 2.146429 1.083742 10 H 2.934917 3.367225 3.773217 2.602945 2.125924 11 H 2.892621 3.357536 4.316916 3.370401 2.155803 12 H 1.082568 2.138368 2.624528 3.758827 3.346062 13 H 3.370401 2.155803 1.082130 2.892621 3.357536 14 H 2.602945 2.125924 1.082267 2.934917 3.367225 15 H 3.758827 3.346062 2.903791 1.082568 2.138368 16 H 4.289600 3.328356 2.864274 1.082043 2.166487 6 7 8 9 10 6 C 0.000000 7 H 2.864274 0.000000 8 H 2.924831 2.543159 0.000000 9 H 2.150572 3.317808 1.596037 0.000000 10 H 1.082267 3.488417 3.802142 3.089275 0.000000 11 H 1.082130 2.923745 3.347131 2.532074 1.826688 12 H 2.903791 1.815258 3.096826 3.784116 3.021069 13 H 4.316916 4.250077 2.532074 3.347131 4.716656 14 H 3.773217 3.639970 3.089275 3.802142 3.839479 15 H 2.624528 4.694087 3.784116 3.096826 2.351054 16 H 3.383378 5.144009 3.317808 2.543159 3.639970 11 12 13 14 15 11 H 0.000000 12 H 3.482566 0.000000 13 H 5.173204 3.656027 0.000000 14 H 4.716656 2.351054 1.826688 0.000000 15 H 3.656027 3.816677 3.482566 3.021069 0.000000 16 H 4.250077 4.694087 2.923745 3.488417 1.815258 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 -0.512465 1.628517 -0.204951 2 6 0 0.512465 0.987389 0.482654 3 6 0 1.631281 0.532524 -0.214683 4 6 0 0.512465 -1.628517 -0.204951 5 6 0 -0.512465 -0.987389 0.482654 6 6 0 -1.631281 -0.532524 -0.214683 7 1 0 -1.233746 2.256784 0.300865 8 1 0 0.371715 0.706160 1.519764 9 1 0 -0.371715 -0.706160 1.519764 10 1 0 -1.732309 -0.827349 -1.251106 11 1 0 -2.563191 -0.347224 0.303212 12 1 0 -0.374268 1.871278 -1.250858 13 1 0 2.563191 0.347224 0.303212 14 1 0 1.732309 0.827349 -1.251106 15 1 0 0.374268 -1.871278 -1.250858 16 1 0 1.233746 -2.256784 0.300865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4981831 3.6382551 2.3704676 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 227.3658468290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (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) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.514883369 A.U. after 11 cycles Convg = 0.9386D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006257190 0.007015950 0.014076670 2 6 0.036417885 0.061784385 -0.053050417 3 6 -0.024174225 0.001691058 -0.006660417 4 6 -0.016485602 0.002492355 -0.002922621 5 6 0.015309151 -0.083410420 0.027681240 6 6 -0.006369515 0.011078666 0.021640388 7 1 0.000484078 -0.009338055 0.010182480 8 1 0.011988670 0.023748805 -0.019041618 9 1 0.004118728 -0.030482984 0.011141853 10 1 -0.003826955 0.006446731 -0.002213383 11 1 0.004784422 0.012709524 -0.005750450 12 1 -0.004148183 -0.001232509 0.005934923 13 1 -0.001546870 -0.014063080 0.004162615 14 1 -0.003855610 -0.003234805 0.005981245 15 1 -0.005098650 0.005098424 -0.001399876 16 1 -0.001340132 0.009695955 -0.009762634 ------------------------------------------------------------------- Cartesian Forces: Max 0.083410420 RMS 0.020886639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038593459 RMS 0.017332947 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.20522 -0.06005 0.00056 0.01232 0.01252 Eigenvalues --- 0.01480 0.02071 0.02136 0.02148 0.02444 Eigenvalues --- 0.02564 0.02666 0.02752 0.03022 0.03042 Eigenvalues --- 0.05705 0.05875 0.06024 0.06142 0.06424 Eigenvalues --- 0.07122 0.07569 0.07738 0.12049 0.12575 Eigenvalues --- 0.13940 0.15462 0.28780 0.31833 0.33024 Eigenvalues --- 0.35014 0.35147 0.35238 0.35450 0.35670 Eigenvalues --- 0.35772 0.35863 0.35942 0.36919 0.39991 Eigenvalues --- 0.44960 0.765841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23457 -0.00287 -0.00433 -0.23193 -0.00129 R6 R7 R8 R9 R10 1 0.54579 0.00234 0.00436 -0.23457 0.00433 R11 R12 R13 R14 R15 1 0.00287 0.23193 0.00129 -0.00436 -0.00234 R16 A1 A2 A3 A4 1 -0.54579 -0.02718 -0.03219 0.00950 0.00195 A5 A6 A7 A8 A9 1 -0.00479 0.00323 -0.11418 0.03373 0.03318 A10 A11 A12 A13 A14 1 0.01699 -0.01233 -0.00941 -0.10708 -0.01944 A15 A16 A17 A18 A19 1 0.01898 0.03219 0.02718 -0.00950 -0.00195 A20 A21 A22 A23 A24 1 0.00479 -0.00323 -0.03318 -0.03373 0.00941 A25 A26 A27 A28 A29 1 0.10708 -0.01898 0.01944 0.11418 0.01233 A30 D1 D2 D3 D4 1 -0.01699 0.11145 0.10847 -0.01066 -0.01364 D5 D6 D7 D8 D9 1 0.05859 0.10381 -0.01278 0.06080 0.10602 D10 D11 D12 D13 D14 1 -0.01058 -0.00292 0.00103 -0.00914 0.00521 D15 D16 D17 D18 D19 1 0.00917 -0.00100 -0.00287 0.00109 -0.00908 D20 D21 D22 D23 D24 1 -0.06902 -0.06604 0.01066 0.01364 -0.11145 D25 D26 D27 D28 D29 1 -0.10847 0.01278 -0.10381 0.01058 -0.10602 D30 D31 D32 D33 D34 1 0.06902 0.06604 0.00292 0.00287 -0.00521 D35 D36 D37 D38 D39 1 0.00914 0.00908 0.00100 -0.00103 -0.00109 D40 D41 D42 1 -0.00917 -0.05859 -0.06080 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05399 0.23457 0.00000 -0.20522 2 R2 0.00408 -0.00287 0.00000 -0.06005 3 R3 0.00300 -0.00433 0.00323 0.00056 4 R4 -0.05400 -0.23193 0.00000 0.01232 5 R5 0.00000 -0.00129 0.01055 0.01252 6 R6 0.57384 0.54579 -0.04815 0.01480 7 R7 -0.00408 0.00234 0.00000 0.02071 8 R8 -0.00300 0.00436 -0.01431 0.02136 9 R9 -0.05399 -0.23457 0.00000 0.02148 10 R10 -0.00300 0.00433 0.00000 0.02444 11 R11 -0.00408 0.00287 -0.01435 0.02564 12 R12 0.05400 0.23193 0.00647 0.02666 13 R13 0.00000 0.00129 0.00000 0.02752 14 R14 0.00300 -0.00436 0.00000 0.03022 15 R15 0.00408 -0.00234 0.00053 0.03042 16 R16 -0.57384 -0.54579 0.00000 0.05705 17 A1 -0.02156 -0.02718 -0.00302 0.05875 18 A2 -0.01093 -0.03219 -0.00002 0.06024 19 A3 -0.02754 0.00950 0.00000 0.06142 20 A4 -0.00007 0.00195 0.02180 0.06424 21 A5 -0.01011 -0.00479 0.00000 0.07122 22 A6 0.01018 0.00323 -0.00601 0.07569 23 A7 -0.11016 -0.11418 -0.01002 0.07738 24 A8 0.03696 0.03373 0.00000 0.12049 25 A9 0.02744 0.03318 -0.00068 0.12575 26 A10 -0.04448 0.01699 0.00000 0.13940 27 A11 -0.01498 -0.01233 -0.02438 0.15462 28 A12 0.02244 -0.00941 0.00000 0.28780 29 A13 -0.11158 -0.10708 0.00000 0.31833 30 A14 0.00325 -0.01944 0.01685 0.33024 31 A15 -0.02646 0.01898 -0.00011 0.35014 32 A16 0.01093 0.03219 0.00000 0.35147 33 A17 0.02156 0.02718 0.00000 0.35238 34 A18 0.02754 -0.00950 -0.00170 0.35450 35 A19 0.00007 -0.00195 -0.00230 0.35670 36 A20 0.01011 0.00479 0.00000 0.35772 37 A21 -0.01018 -0.00323 -0.01611 0.35863 38 A22 -0.02744 -0.03318 0.00000 0.35942 39 A23 -0.03696 -0.03373 -0.00191 0.36919 40 A24 -0.02244 0.00941 0.00000 0.39991 41 A25 0.11158 0.10708 -0.03136 0.44960 42 A26 0.02646 -0.01898 0.14419 0.76584 43 A27 -0.00325 0.01944 0.000001000.00000 44 A28 0.11016 0.11418 0.000001000.00000 45 A29 0.01498 0.01233 0.000001000.00000 46 A30 0.04448 -0.01699 0.000001000.00000 47 D1 0.16305 0.11145 0.000001000.00000 48 D2 0.16207 0.10847 0.000001000.00000 49 D3 0.00619 -0.01066 0.000001000.00000 50 D4 0.00521 -0.01364 0.000001000.00000 51 D5 0.06397 0.05859 0.000001000.00000 52 D6 0.17808 0.10381 0.000001000.00000 53 D7 -0.00871 -0.01278 0.000001000.00000 54 D8 0.06299 0.06080 0.000001000.00000 55 D9 0.17710 0.10602 0.000001000.00000 56 D10 -0.00970 -0.01058 0.000001000.00000 57 D11 -0.00015 -0.00292 0.000001000.00000 58 D12 -0.01786 0.00103 0.000001000.00000 59 D13 0.00275 -0.00914 0.000001000.00000 60 D14 0.00913 0.00521 0.000001000.00000 61 D15 -0.00858 0.00917 0.000001000.00000 62 D16 0.01203 -0.00100 0.000001000.00000 63 D17 0.00490 -0.00287 0.000001000.00000 64 D18 -0.01282 0.00109 0.000001000.00000 65 D19 0.00779 -0.00908 0.000001000.00000 66 D20 -0.06393 -0.06902 0.000001000.00000 67 D21 -0.06295 -0.06604 0.000001000.00000 68 D22 -0.00619 0.01066 0.000001000.00000 69 D23 -0.00521 0.01364 0.000001000.00000 70 D24 -0.16305 -0.11145 0.000001000.00000 71 D25 -0.16207 -0.10847 0.000001000.00000 72 D26 0.00871 0.01278 0.000001000.00000 73 D27 -0.17808 -0.10381 0.000001000.00000 74 D28 0.00970 0.01058 0.000001000.00000 75 D29 -0.17710 -0.10602 0.000001000.00000 76 D30 0.06393 0.06902 0.000001000.00000 77 D31 0.06295 0.06604 0.000001000.00000 78 D32 0.00015 0.00292 0.000001000.00000 79 D33 -0.00490 0.00287 0.000001000.00000 80 D34 -0.00913 -0.00521 0.000001000.00000 81 D35 -0.00275 0.00914 0.000001000.00000 82 D36 -0.00779 0.00908 0.000001000.00000 83 D37 -0.01203 0.00100 0.000001000.00000 84 D38 0.01786 -0.00103 0.000001000.00000 85 D39 0.01282 -0.00109 0.000001000.00000 86 D40 0.00858 -0.00917 0.000001000.00000 87 D41 -0.06397 -0.05859 0.000001000.00000 88 D42 -0.06299 -0.06080 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-6.93007524D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.04501733 RMS(Int)= 0.00118748 Iteration 2 RMS(Cart)= 0.00154919 RMS(Int)= 0.00045583 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00045583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62823 -0.02904 0.00000 -0.00230 -0.00237 2.62586 R2 2.04476 -0.00660 0.00000 -0.00761 -0.00761 2.03715 R3 2.04576 -0.00644 0.00000 -0.00731 -0.00731 2.03845 R4 2.63543 -0.03012 0.00000 -0.02138 -0.02130 2.61412 R5 2.04798 -0.01825 0.00000 -0.00403 -0.00403 2.04395 R6 4.59866 0.03859 0.00000 -0.05246 -0.05246 4.54620 R7 2.04493 -0.00662 0.00000 -0.00734 -0.00734 2.03759 R8 2.04519 -0.00620 0.00000 -0.00717 -0.00717 2.03801 R9 2.62823 -0.02904 0.00000 -0.00230 -0.00237 2.62586 R10 2.04576 -0.00644 0.00000 -0.00731 -0.00731 2.03845 R11 2.04476 -0.00660 0.00000 -0.00761 -0.00761 2.03715 R12 2.63543 -0.03012 0.00000 -0.02138 -0.02130 2.61412 R13 2.04798 -0.01825 0.00000 -0.00403 -0.00403 2.04395 R14 2.04519 -0.00620 0.00000 -0.00717 -0.00717 2.03801 R15 2.04493 -0.00662 0.00000 -0.00734 -0.00734 2.03759 R16 4.59866 0.03859 0.00000 -0.05246 -0.05246 4.54620 A1 2.12678 -0.00332 0.00000 0.00376 0.00417 2.13096 A2 2.07939 -0.00330 0.00000 -0.01208 -0.01139 2.06800 A3 1.98944 0.00617 0.00000 0.01471 0.01366 2.00310 A4 2.08788 0.02957 0.00000 0.00095 0.00046 2.08834 A5 2.09097 -0.01567 0.00000 0.01162 0.01098 2.10195 A6 2.09216 -0.01614 0.00000 -0.02115 -0.02154 2.07062 A7 1.48951 0.02472 0.00000 0.02886 0.02919 1.51870 A8 2.10299 -0.00245 0.00000 0.00155 0.00151 2.10450 A9 2.05430 -0.00286 0.00000 0.01323 0.01360 2.06789 A10 1.81518 0.00260 0.00000 -0.02233 -0.02262 1.79255 A11 1.86362 -0.02859 0.00000 -0.05110 -0.05153 1.81209 A12 2.00929 0.00560 0.00000 0.00841 0.00701 2.01630 A13 1.50216 0.02347 0.00000 0.05599 0.05606 1.55822 A14 1.82757 -0.02772 0.00000 -0.04536 -0.04537 1.78221 A15 1.78342 0.00351 0.00000 -0.02792 -0.02834 1.75507 A16 2.07939 -0.00330 0.00000 -0.01208 -0.01139 2.06800 A17 2.12678 -0.00332 0.00000 0.00376 0.00417 2.13096 A18 1.98944 0.00617 0.00000 0.01471 0.01366 2.00310 A19 2.08788 0.02957 0.00000 0.00095 0.00046 2.08834 A20 2.09097 -0.01567 0.00000 0.01162 0.01098 2.10195 A21 2.09216 -0.01614 0.00000 -0.02115 -0.02154 2.07062 A22 2.05430 -0.00286 0.00000 0.01323 0.01360 2.06789 A23 2.10299 -0.00245 0.00000 0.00155 0.00151 2.10450 A24 2.00929 0.00560 0.00000 0.00841 0.00701 2.01630 A25 1.50216 0.02347 0.00000 0.05599 0.05606 1.55822 A26 1.78342 0.00351 0.00000 -0.02792 -0.02834 1.75507 A27 1.82757 -0.02772 0.00000 -0.04536 -0.04537 1.78221 A28 1.48951 0.02472 0.00000 0.02886 0.02919 1.51870 A29 1.86362 -0.02859 0.00000 -0.05110 -0.05153 1.81209 A30 1.81518 0.00260 0.00000 -0.02233 -0.02262 1.79255 D1 -2.80533 -0.01922 0.00000 -0.06953 -0.06974 -2.87506 D2 0.50347 -0.00248 0.00000 -0.00906 -0.00875 0.49472 D3 -0.12746 -0.01878 0.00000 -0.04990 -0.05005 -0.17750 D4 -3.10184 -0.00204 0.00000 0.01058 0.01094 -3.09090 D5 -1.70121 0.03744 0.00000 0.07623 0.07603 -1.62518 D6 2.77525 0.02007 0.00000 0.08518 0.08500 2.86025 D7 0.15790 0.01782 0.00000 0.03445 0.03415 0.19205 D8 1.27306 0.02074 0.00000 0.01889 0.01924 1.29231 D9 -0.53366 0.00337 0.00000 0.02783 0.02822 -0.50545 D10 3.13217 0.00112 0.00000 -0.02289 -0.02264 3.10954 D11 0.00637 -0.00013 0.00000 0.01419 0.01432 0.02068 D12 2.08535 0.00073 0.00000 0.01329 0.01269 2.09804 D13 -2.11876 -0.00187 0.00000 -0.00002 0.00038 -2.11838 D14 2.10582 0.00344 0.00000 0.02161 0.02136 2.12718 D15 -2.09838 0.00430 0.00000 0.02071 0.01973 -2.07865 D16 -0.01930 0.00170 0.00000 0.00739 0.00742 -0.01188 D17 -2.04535 -0.00262 0.00000 -0.00490 -0.00421 -2.04956 D18 0.03363 -0.00176 0.00000 -0.00580 -0.00584 0.02779 D19 2.11270 -0.00436 0.00000 -0.01911 -0.01815 2.09456 D20 1.69926 -0.03772 0.00000 -0.07159 -0.07189 1.62737 D21 -1.27513 -0.02098 0.00000 -0.01111 -0.01090 -1.28603 D22 -0.12746 -0.01878 0.00000 -0.04990 -0.05005 -0.17750 D23 -3.10184 -0.00204 0.00000 0.01058 0.01094 -3.09090 D24 -2.80533 -0.01922 0.00000 -0.06953 -0.06974 -2.87506 D25 0.50347 -0.00248 0.00000 -0.00906 -0.00875 0.49472 D26 0.15790 0.01782 0.00000 0.03445 0.03415 0.19205 D27 2.77525 0.02007 0.00000 0.08518 0.08500 2.86025 D28 3.13217 0.00112 0.00000 -0.02289 -0.02264 3.10954 D29 -0.53366 0.00337 0.00000 0.02783 0.02822 -0.50545 D30 1.69926 -0.03772 0.00000 -0.07159 -0.07189 1.62737 D31 -1.27513 -0.02098 0.00000 -0.01111 -0.01090 -1.28603 D32 0.00637 -0.00013 0.00000 0.01419 0.01432 0.02068 D33 -2.04535 -0.00262 0.00000 -0.00490 -0.00421 -2.04956 D34 2.10582 0.00344 0.00000 0.02161 0.02136 2.12718 D35 -2.11876 -0.00187 0.00000 -0.00002 0.00038 -2.11838 D36 2.11270 -0.00436 0.00000 -0.01911 -0.01815 2.09456 D37 -0.01930 0.00170 0.00000 0.00739 0.00742 -0.01188 D38 2.08535 0.00073 0.00000 0.01329 0.01269 2.09804 D39 0.03363 -0.00176 0.00000 -0.00580 -0.00584 0.02779 D40 -2.09838 0.00430 0.00000 0.02071 0.01973 -2.07865 D41 -1.70121 0.03744 0.00000 0.07623 0.07603 -1.62518 D42 1.27306 0.02074 0.00000 0.01889 0.01924 1.29231 Item Value Threshold Converged? Maximum Force 0.038593 0.000450 NO RMS Force 0.017333 0.000300 NO Maximum Displacement 0.170613 0.001800 NO RMS Displacement 0.044960 0.001200 NO Predicted change in Energy=-2.661262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056918 -0.458583 0.162562 2 6 0 0.001428 0.187223 1.391534 3 6 0 1.228848 0.414290 1.987767 4 6 0 0.905832 -1.664957 3.153959 5 6 0 -0.303335 -1.829627 2.489400 6 6 0 -0.343651 -2.552998 1.310959 7 1 0 -0.944165 -0.445880 -0.449602 8 1 0 -0.894731 0.324513 1.981389 9 1 0 -1.163448 -1.232655 2.760896 10 1 0 0.526619 -3.123499 1.027663 11 1 0 -1.282049 -2.911673 0.919327 12 1 0 0.862591 -0.620672 -0.377649 13 1 0 1.324514 1.125293 2.792711 14 1 0 2.121742 0.247646 1.406330 15 1 0 1.755835 -2.242665 2.826325 16 1 0 0.956062 -1.327719 4.176633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389547 0.000000 3 C 2.397181 1.383334 0.000000 4 C 3.366108 2.711948 2.405745 0.000000 5 C 2.711948 2.316435 2.763039 1.389547 0.000000 6 C 2.405745 2.763039 3.425729 2.397181 1.383334 7 H 1.078014 2.164427 3.376780 4.230164 3.311065 8 H 2.150187 1.081609 2.125485 2.928299 2.290882 9 H 2.928299 2.290882 3.005534 2.150187 1.081609 10 H 2.861939 3.371810 3.732408 2.606200 2.121227 11 H 2.844519 3.387247 4.302115 3.366705 2.143323 12 H 1.078702 2.127041 2.607774 3.683023 3.322789 13 H 3.366705 2.143323 1.078245 2.844519 3.387247 14 H 2.606200 2.121227 1.078471 2.861939 3.371810 15 H 3.683023 3.322789 2.835543 1.078702 2.127041 16 H 4.230164 3.311065 2.810718 1.078014 2.164427 6 7 8 9 10 6 C 0.000000 7 H 2.810718 0.000000 8 H 3.005534 2.550621 0.000000 9 H 2.125485 3.312762 1.761990 0.000000 10 H 1.078471 3.393400 3.849495 3.071760 0.000000 11 H 1.078245 2.840469 3.427957 2.494903 1.824250 12 H 2.835543 1.816617 3.089760 3.785475 2.889969 13 H 4.302115 4.257709 2.494903 3.427957 4.669504 14 H 3.732408 3.650377 3.071760 3.849495 3.748656 15 H 2.607774 4.609787 3.785475 3.089760 2.349898 16 H 3.376780 5.078439 3.312762 2.550621 3.650377 11 12 13 14 15 11 H 0.000000 12 H 3.395631 0.000000 13 H 5.157599 3.648692 0.000000 14 H 4.669504 2.349898 1.824250 0.000000 15 H 3.648692 3.700567 3.395631 2.889969 0.000000 16 H 4.257709 4.609787 2.840469 3.393400 1.816617 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 -0.533691 1.596197 -0.198335 2 6 0 0.533691 1.027931 0.486216 3 6 0 1.622521 0.548935 -0.219917 4 6 0 0.533691 -1.596197 -0.198335 5 6 0 -0.533691 -1.027931 0.486216 6 6 0 -1.622521 -0.548935 -0.219917 7 1 0 -1.281344 2.192212 0.299554 8 1 0 0.436942 0.765006 1.530912 9 1 0 -0.436942 -0.765006 1.530912 10 1 0 -1.700783 -0.787682 -1.268714 11 1 0 -2.555426 -0.346420 0.281370 12 1 0 -0.418719 1.802283 -1.250907 13 1 0 2.555426 0.346420 0.281370 14 1 0 1.700783 0.787682 -1.268714 15 1 0 0.418719 -1.802283 -1.250907 16 1 0 1.281344 -2.192212 0.299554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5183275 3.6317360 2.3778059 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 227.6108764339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (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) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.540896501 A.U. after 11 cycles Convg = 0.6244D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007194362 0.004421350 0.014815816 2 6 0.027848486 0.040985356 -0.043809131 3 6 -0.016599650 -0.000969693 0.000239181 4 6 -0.015852150 0.005213934 -0.003512809 5 6 0.017652322 -0.060008331 0.021493566 6 6 -0.006450237 0.010606388 0.011065480 7 1 -0.000585274 -0.006727221 0.007781644 8 1 0.007136510 0.016559563 -0.015266921 9 1 0.003745578 -0.021109145 0.009929875 10 1 -0.002384879 0.003762195 -0.001558827 11 1 0.002820481 0.009923498 -0.005139227 12 1 -0.002682608 -0.000880461 0.002802682 13 1 -0.001135830 -0.010627817 0.004313001 14 1 -0.002127526 -0.001875649 0.003771906 15 1 -0.002530414 0.003059921 -0.000245990 16 1 -0.001660447 0.007666112 -0.006680246 ------------------------------------------------------------------- Cartesian Forces: Max 0.060008331 RMS 0.015515127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028848707 RMS 0.012302125 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.20514 -0.05960 -0.01104 0.01144 0.01230 Eigenvalues --- 0.01904 0.02067 0.02139 0.02441 0.02477 Eigenvalues --- 0.02656 0.02735 0.02812 0.03016 0.04396 Eigenvalues --- 0.05693 0.05905 0.06018 0.06138 0.07102 Eigenvalues --- 0.07288 0.07538 0.08228 0.11886 0.12486 Eigenvalues --- 0.13872 0.15193 0.28718 0.31831 0.32929 Eigenvalues --- 0.35014 0.35147 0.35237 0.35448 0.35659 Eigenvalues --- 0.35771 0.35908 0.35941 0.36941 0.39951 Eigenvalues --- 0.44943 0.745261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23526 -0.00287 -0.00432 -0.23180 -0.00129 R6 R7 R8 R9 R10 1 0.54852 0.00233 0.00435 -0.23526 0.00432 R11 R12 R13 R14 R15 1 0.00287 0.23180 0.00129 -0.00435 -0.00233 R16 A1 A2 A3 A4 1 -0.54852 -0.02632 -0.03078 0.00945 0.00238 A5 A6 A7 A8 A9 1 -0.00484 0.00305 -0.11024 0.03155 0.02930 A10 A11 A12 A13 A14 1 0.01478 -0.01141 -0.01010 -0.10498 -0.02023 A15 A16 A17 A18 A19 1 0.01726 0.03078 0.02632 -0.00945 -0.00238 A20 A21 A22 A23 A24 1 0.00484 -0.00305 -0.02930 -0.03155 0.01010 A25 A26 A27 A28 A29 1 0.10498 -0.01726 0.02023 0.11024 0.01141 A30 D1 D2 D3 D4 1 -0.01478 0.11095 0.10758 -0.01024 -0.01361 D5 D6 D7 D8 D9 1 0.05731 0.10301 -0.01351 0.05959 0.10529 D10 D11 D12 D13 D14 1 -0.01123 -0.00247 0.00203 -0.00881 0.00555 D15 D16 D17 D18 D19 1 0.01004 -0.00079 -0.00409 0.00040 -0.01043 D20 D21 D22 D23 D24 1 -0.06757 -0.06420 0.01024 0.01361 -0.11095 D25 D26 D27 D28 D29 1 -0.10758 0.01351 -0.10301 0.01123 -0.10529 D30 D31 D32 D33 D34 1 0.06757 0.06420 0.00247 0.00409 -0.00555 D35 D36 D37 D38 D39 1 0.00881 0.01043 0.00079 -0.00203 -0.00040 D40 D41 D42 1 -0.01004 -0.05731 -0.05959 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05473 0.23526 0.00000 -0.20514 2 R2 0.00408 -0.00287 0.00000 -0.05960 3 R3 0.00300 -0.00432 0.02414 -0.01104 4 R4 -0.05350 -0.23180 0.00775 0.01144 5 R5 0.00000 -0.00129 0.00000 0.01230 6 R6 0.57426 0.54852 -0.01160 0.01904 7 R7 -0.00408 0.00233 0.00000 0.02067 8 R8 -0.00300 0.00435 0.00000 0.02139 9 R9 -0.05473 -0.23526 0.00000 0.02441 10 R10 -0.00300 0.00432 0.00214 0.02477 11 R11 -0.00408 0.00287 -0.00004 0.02656 12 R12 0.05350 0.23180 0.00000 0.02735 13 R13 0.00000 0.00129 0.01126 0.02812 14 R14 0.00300 -0.00435 0.00000 0.03016 15 R15 0.00408 -0.00233 -0.02592 0.04396 16 R16 -0.57426 -0.54852 0.00000 0.05693 17 A1 -0.02212 -0.02632 -0.00081 0.05905 18 A2 -0.00941 -0.03078 0.00098 0.06018 19 A3 -0.02669 0.00945 0.00000 0.06138 20 A4 0.00039 0.00238 0.00000 0.07102 21 A5 -0.01039 -0.00484 0.01795 0.07288 22 A6 0.01007 0.00305 -0.00577 0.07538 23 A7 -0.10836 -0.11024 0.02838 0.08228 24 A8 0.03542 0.03155 0.00000 0.11886 25 A9 0.02347 0.02930 -0.00039 0.12486 26 A10 -0.04532 0.01478 0.00000 0.13872 27 A11 -0.01428 -0.01141 -0.02002 0.15193 28 A12 0.01893 -0.01010 0.00000 0.28718 29 A13 -0.11230 -0.10498 0.00000 0.31831 30 A14 0.00306 -0.02023 0.01286 0.32929 31 A15 -0.02576 0.01726 0.00040 0.35014 32 A16 0.00941 0.03078 0.00000 0.35147 33 A17 0.02212 0.02632 0.00000 0.35237 34 A18 0.02669 -0.00945 -0.00095 0.35448 35 A19 -0.00039 -0.00238 -0.00360 0.35659 36 A20 0.01039 0.00484 0.00000 0.35771 37 A21 -0.01007 -0.00305 -0.01024 0.35908 38 A22 -0.02347 -0.02930 0.00000 0.35941 39 A23 -0.03542 -0.03155 -0.00321 0.36941 40 A24 -0.01893 0.01010 0.00000 0.39951 41 A25 0.11230 0.10498 -0.02043 0.44943 42 A26 0.02576 -0.01726 0.09728 0.74526 43 A27 -0.00306 0.02023 0.000001000.00000 44 A28 0.10836 0.11024 0.000001000.00000 45 A29 0.01428 0.01141 0.000001000.00000 46 A30 0.04532 -0.01478 0.000001000.00000 47 D1 0.16371 0.11095 0.000001000.00000 48 D2 0.16205 0.10758 0.000001000.00000 49 D3 0.00638 -0.01024 0.000001000.00000 50 D4 0.00472 -0.01361 0.000001000.00000 51 D5 0.06395 0.05731 0.000001000.00000 52 D6 0.17820 0.10301 0.000001000.00000 53 D7 -0.00959 -0.01351 0.000001000.00000 54 D8 0.06293 0.05959 0.000001000.00000 55 D9 0.17718 0.10529 0.000001000.00000 56 D10 -0.01061 -0.01123 0.000001000.00000 57 D11 -0.00015 -0.00247 0.000001000.00000 58 D12 -0.01694 0.00203 0.000001000.00000 59 D13 0.00385 -0.00881 0.000001000.00000 60 D14 0.00787 0.00555 0.000001000.00000 61 D15 -0.00891 0.01004 0.000001000.00000 62 D16 0.01187 -0.00079 0.000001000.00000 63 D17 0.00398 -0.00409 0.000001000.00000 64 D18 -0.01280 0.00040 0.000001000.00000 65 D19 0.00798 -0.01043 0.000001000.00000 66 D20 -0.06410 -0.06757 0.000001000.00000 67 D21 -0.06244 -0.06420 0.000001000.00000 68 D22 -0.00638 0.01024 0.000001000.00000 69 D23 -0.00472 0.01361 0.000001000.00000 70 D24 -0.16371 -0.11095 0.000001000.00000 71 D25 -0.16205 -0.10758 0.000001000.00000 72 D26 0.00959 0.01351 0.000001000.00000 73 D27 -0.17820 -0.10301 0.000001000.00000 74 D28 0.01061 0.01123 0.000001000.00000 75 D29 -0.17718 -0.10529 0.000001000.00000 76 D30 0.06410 0.06757 0.000001000.00000 77 D31 0.06244 0.06420 0.000001000.00000 78 D32 0.00015 0.00247 0.000001000.00000 79 D33 -0.00398 0.00409 0.000001000.00000 80 D34 -0.00787 -0.00555 0.000001000.00000 81 D35 -0.00385 0.00881 0.000001000.00000 82 D36 -0.00798 0.01043 0.000001000.00000 83 D37 -0.01187 0.00079 0.000001000.00000 84 D38 0.01694 -0.00203 0.000001000.00000 85 D39 0.01280 -0.00040 0.000001000.00000 86 D40 0.00891 -0.01004 0.000001000.00000 87 D41 -0.06395 -0.05731 0.000001000.00000 88 D42 -0.06293 -0.05959 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.96016030D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.04845180 RMS(Int)= 0.00129563 Iteration 2 RMS(Cart)= 0.00165851 RMS(Int)= 0.00050127 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00050127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62586 -0.02181 0.00000 -0.02033 -0.02020 2.60567 R2 2.03715 -0.00402 0.00000 -0.00397 -0.00397 2.03318 R3 2.03845 -0.00356 0.00000 -0.00364 -0.00364 2.03481 R4 2.61412 -0.01657 0.00000 0.00777 0.00764 2.62176 R5 2.04395 -0.01214 0.00000 0.00045 0.00045 2.04440 R6 4.54620 0.02413 0.00000 -0.06796 -0.06796 4.47824 R7 2.03759 -0.00389 0.00000 -0.00472 -0.00472 2.03287 R8 2.03801 -0.00351 0.00000 -0.00373 -0.00373 2.03429 R9 2.62586 -0.02181 0.00000 -0.02033 -0.02020 2.60567 R10 2.03845 -0.00356 0.00000 -0.00364 -0.00364 2.03481 R11 2.03715 -0.00402 0.00000 -0.00397 -0.00397 2.03318 R12 2.61412 -0.01657 0.00000 0.00777 0.00764 2.62176 R13 2.04395 -0.01214 0.00000 0.00045 0.00045 2.04440 R14 2.03801 -0.00351 0.00000 -0.00373 -0.00373 2.03429 R15 2.03759 -0.00389 0.00000 -0.00472 -0.00472 2.03287 R16 4.54620 0.02413 0.00000 -0.06796 -0.06796 4.47824 A1 2.13096 -0.00311 0.00000 -0.00938 -0.00960 2.12136 A2 2.06800 -0.00069 0.00000 0.01226 0.01247 2.08047 A3 2.00310 0.00379 0.00000 0.00620 0.00594 2.00904 A4 2.08834 0.02058 0.00000 -0.01009 -0.01059 2.07775 A5 2.10195 -0.01280 0.00000 -0.02467 -0.02496 2.07699 A6 2.07062 -0.01002 0.00000 0.02305 0.02228 2.09290 A7 1.51870 0.01819 0.00000 0.06619 0.06652 1.58522 A8 2.10450 -0.00092 0.00000 0.01018 0.01082 2.11532 A9 2.06789 -0.00205 0.00000 -0.01214 -0.01134 2.05655 A10 1.79255 0.00069 0.00000 -0.03460 -0.03558 1.75697 A11 1.81209 -0.02071 0.00000 -0.04769 -0.04776 1.76433 A12 2.01630 0.00355 0.00000 0.00921 0.00776 2.02406 A13 1.55822 0.01586 0.00000 0.01915 0.01979 1.57801 A14 1.78221 -0.02041 0.00000 -0.03951 -0.03980 1.74241 A15 1.75507 0.00331 0.00000 -0.00272 -0.00285 1.75222 A16 2.06800 -0.00069 0.00000 0.01226 0.01247 2.08047 A17 2.13096 -0.00311 0.00000 -0.00938 -0.00960 2.12136 A18 2.00310 0.00379 0.00000 0.00620 0.00594 2.00904 A19 2.08834 0.02058 0.00000 -0.01009 -0.01059 2.07775 A20 2.10195 -0.01280 0.00000 -0.02467 -0.02496 2.07699 A21 2.07062 -0.01002 0.00000 0.02305 0.02228 2.09290 A22 2.06789 -0.00205 0.00000 -0.01214 -0.01134 2.05655 A23 2.10450 -0.00092 0.00000 0.01018 0.01082 2.11532 A24 2.01630 0.00355 0.00000 0.00921 0.00776 2.02406 A25 1.55822 0.01586 0.00000 0.01915 0.01979 1.57801 A26 1.75507 0.00331 0.00000 -0.00272 -0.00285 1.75222 A27 1.78221 -0.02041 0.00000 -0.03951 -0.03980 1.74241 A28 1.51870 0.01819 0.00000 0.06619 0.06652 1.58522 A29 1.81209 -0.02071 0.00000 -0.04769 -0.04776 1.76433 A30 1.79255 0.00069 0.00000 -0.03460 -0.03558 1.75697 D1 -2.87506 -0.01517 0.00000 -0.07246 -0.07197 -2.94704 D2 0.49472 -0.00260 0.00000 -0.01636 -0.01682 0.47791 D3 -0.17750 -0.01423 0.00000 -0.04719 -0.04683 -0.22433 D4 -3.09090 -0.00167 0.00000 0.00890 0.00833 -3.08257 D5 -1.62518 0.02721 0.00000 0.06753 0.06785 -1.55733 D6 2.86025 0.01567 0.00000 0.06764 0.06770 2.92795 D7 0.19205 0.01336 0.00000 0.04828 0.04848 0.24053 D8 1.29231 0.01441 0.00000 0.00631 0.00597 1.29828 D9 -0.50545 0.00288 0.00000 0.00641 0.00583 -0.49962 D10 3.10954 0.00056 0.00000 -0.01294 -0.01339 3.09615 D11 0.02068 -0.00126 0.00000 -0.01920 -0.01939 0.00129 D12 2.09804 -0.00032 0.00000 -0.00617 -0.00647 2.09156 D13 -2.11838 -0.00180 0.00000 -0.01341 -0.01355 -2.13193 D14 2.12718 0.00206 0.00000 0.00403 0.00337 2.13055 D15 -2.07865 0.00300 0.00000 0.01707 0.01629 -2.06236 D16 -0.01188 0.00151 0.00000 0.00982 0.00921 -0.00267 D17 -2.04956 -0.00217 0.00000 -0.01977 -0.01905 -2.06861 D18 0.02779 -0.00123 0.00000 -0.00673 -0.00613 0.02167 D19 2.09456 -0.00272 0.00000 -0.01398 -0.01320 2.08136 D20 1.62737 -0.02885 0.00000 -0.08032 -0.07988 1.54748 D21 -1.28603 -0.01628 0.00000 -0.02423 -0.02472 -1.31076 D22 -0.17750 -0.01423 0.00000 -0.04719 -0.04683 -0.22433 D23 -3.09090 -0.00167 0.00000 0.00890 0.00833 -3.08257 D24 -2.87506 -0.01517 0.00000 -0.07246 -0.07197 -2.94704 D25 0.49472 -0.00260 0.00000 -0.01636 -0.01682 0.47791 D26 0.19205 0.01336 0.00000 0.04828 0.04848 0.24053 D27 2.86025 0.01567 0.00000 0.06764 0.06770 2.92795 D28 3.10954 0.00056 0.00000 -0.01294 -0.01339 3.09615 D29 -0.50545 0.00288 0.00000 0.00641 0.00583 -0.49962 D30 1.62737 -0.02885 0.00000 -0.08032 -0.07988 1.54748 D31 -1.28603 -0.01628 0.00000 -0.02423 -0.02472 -1.31076 D32 0.02068 -0.00126 0.00000 -0.01920 -0.01939 0.00129 D33 -2.04956 -0.00217 0.00000 -0.01977 -0.01905 -2.06861 D34 2.12718 0.00206 0.00000 0.00404 0.00337 2.13055 D35 -2.11838 -0.00180 0.00000 -0.01341 -0.01355 -2.13193 D36 2.09456 -0.00272 0.00000 -0.01398 -0.01320 2.08136 D37 -0.01188 0.00151 0.00000 0.00982 0.00921 -0.00267 D38 2.09804 -0.00032 0.00000 -0.00617 -0.00647 2.09156 D39 0.02779 -0.00123 0.00000 -0.00673 -0.00613 0.02167 D40 -2.07865 0.00300 0.00000 0.01707 0.01629 -2.06236 D41 -1.62518 0.02721 0.00000 0.06753 0.06785 -1.55733 D42 1.29231 0.01441 0.00000 0.00631 0.00597 1.29828 Item Value Threshold Converged? Maximum Force 0.028849 0.000450 NO RMS Force 0.012302 0.000300 NO Maximum Displacement 0.180915 0.001800 NO RMS Displacement 0.048463 0.001200 NO Predicted change in Energy=-1.872460D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055594 -0.464713 0.156958 2 6 0 -0.014077 0.217057 1.354755 3 6 0 1.206211 0.382291 1.993825 4 6 0 0.913884 -1.662746 3.154965 5 6 0 -0.301878 -1.853588 2.533068 6 6 0 -0.338296 -2.513774 1.313377 7 1 0 -0.937411 -0.466430 -0.459471 8 1 0 -0.934699 0.375113 1.900531 9 1 0 -1.153814 -1.270573 2.856632 10 1 0 0.543406 -3.048898 1.005009 11 1 0 -1.267507 -2.854002 0.891420 12 1 0 0.864955 -0.671837 -0.361819 13 1 0 1.315791 1.065190 2.817764 14 1 0 2.100304 0.174991 1.431266 15 1 0 1.776069 -2.200947 2.799412 16 1 0 0.977832 -1.319094 4.172512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378860 0.000000 3 C 2.384041 1.387378 0.000000 4 C 3.370938 2.763246 2.369784 0.000000 5 C 2.763246 2.399755 2.750322 1.378860 0.000000 6 C 2.369784 2.750322 3.351970 2.384041 1.387378 7 H 1.075912 2.147351 3.366616 4.233510 3.359077 8 H 2.125601 1.081849 2.142954 3.023861 2.401599 9 H 3.023861 2.401599 3.007676 2.125601 1.081849 10 H 2.784961 3.331603 3.631821 2.584760 2.116184 11 H 2.777925 3.349204 4.219972 3.361724 2.151342 12 H 1.076773 2.123549 2.603210 3.654048 3.337425 13 H 3.361724 2.151342 1.075748 2.777925 3.349204 14 H 2.584760 2.116184 1.076498 2.784961 3.331603 15 H 3.654048 3.337425 2.765289 1.076773 2.123549 16 H 4.233510 3.359077 2.773723 1.075912 2.147351 6 7 8 9 10 6 C 0.000000 7 H 2.773723 0.000000 8 H 3.007676 2.505556 0.000000 9 H 2.142954 3.419066 1.915835 0.000000 10 H 1.076498 3.317628 3.835441 3.077581 0.000000 11 H 1.075748 2.763035 3.399448 2.526307 1.824909 12 H 2.765289 1.816659 3.074587 3.846081 2.760803 13 H 4.219972 4.261813 2.526307 3.399448 4.561620 14 H 3.631821 3.635110 3.077581 3.835441 3.605425 15 H 2.603210 4.581685 3.846081 3.074587 2.336314 16 H 3.366616 5.084334 3.419066 2.505556 3.635110 11 12 13 14 15 11 H 0.000000 12 H 3.298461 0.000000 13 H 5.073883 3.651064 0.000000 14 H 4.561620 2.336314 1.824909 0.000000 15 H 3.651064 3.627904 3.298461 2.760803 0.000000 16 H 4.261813 4.581685 2.763035 3.317628 1.816659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 -0.533556 1.598788 -0.206751 2 6 0 0.533556 1.074721 0.491734 3 6 0 1.592946 0.521008 -0.212476 4 6 0 0.533556 -1.598788 -0.206751 5 6 0 -0.533556 -1.074721 0.491734 6 6 0 -1.592946 -0.521008 -0.212476 7 1 0 -1.288176 2.191624 0.279748 8 1 0 0.416922 0.862428 1.546117 9 1 0 -0.416922 -0.862428 1.546117 10 1 0 -1.652822 -0.719688 -1.268785 11 1 0 -2.521336 -0.280958 0.275071 12 1 0 -0.439090 1.760006 -1.267187 13 1 0 2.521336 0.280958 0.275071 14 1 0 1.652822 0.719688 -1.268785 15 1 0 0.439090 -1.760006 -1.267187 16 1 0 1.288176 -2.191624 0.279748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5321581 3.6437935 2.3931419 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 227.9478816975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.558812887 A.U. after 11 cycles Convg = 0.6166D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009244540 -0.002548325 0.008447208 2 6 0.028684393 0.029007151 -0.027309424 3 6 -0.018618976 -0.001525178 0.002021158 4 6 -0.008167728 0.009828044 0.000092521 5 6 0.013639173 -0.046701783 0.006552116 6 6 -0.008191245 0.012733993 0.011127734 7 1 -0.000980846 -0.005848015 0.005339044 8 1 0.007728373 0.014044217 -0.010329949 9 1 0.002054567 -0.018134268 0.005531972 10 1 -0.002116743 0.001681607 -0.001901602 11 1 0.001497012 0.007368027 -0.003237944 12 1 -0.001722016 0.000014567 0.001660064 13 1 -0.001490489 -0.007370754 0.003234745 14 1 -0.000550009 -0.000566692 0.003209493 15 1 -0.001870477 0.001487383 0.000101850 16 1 -0.000650448 0.006530027 -0.004538986 ------------------------------------------------------------------- Cartesian Forces: Max 0.046701783 RMS 0.011967671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021928428 RMS 0.009158331 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.20502 -0.05893 0.00792 0.01183 0.01227 Eigenvalues --- 0.01511 0.02061 0.02128 0.02436 0.02493 Eigenvalues --- 0.02643 0.02716 0.02855 0.03009 0.04642 Eigenvalues --- 0.05676 0.05994 0.06028 0.06134 0.06945 Eigenvalues --- 0.07073 0.07619 0.07940 0.11674 0.12405 Eigenvalues --- 0.13787 0.15192 0.28635 0.31827 0.32856 Eigenvalues --- 0.35017 0.35146 0.35236 0.35445 0.35686 Eigenvalues --- 0.35770 0.35888 0.35940 0.37163 0.39904 Eigenvalues --- 0.44992 0.727591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23427 -0.00286 -0.00432 -0.23310 -0.00125 R6 R7 R8 R9 R10 1 0.55102 0.00234 0.00434 -0.23427 0.00432 R11 R12 R13 R14 R15 1 0.00286 0.23310 0.00125 -0.00434 -0.00234 R16 A1 A2 A3 A4 1 -0.55102 -0.02576 -0.02789 0.00939 0.00174 A5 A6 A7 A8 A9 1 -0.00442 0.00326 -0.10893 0.03044 0.02821 A10 A11 A12 A13 A14 1 0.01425 -0.01243 -0.01019 -0.09995 -0.02008 A15 A16 A17 A18 A19 1 0.01379 0.02789 0.02576 -0.00939 -0.00174 A20 A21 A22 A23 A24 1 0.00442 -0.00326 -0.02821 -0.03044 0.01019 A25 A26 A27 A28 A29 1 0.09995 -0.01379 0.02008 0.10893 0.01243 A30 D1 D2 D3 D4 1 -0.01425 0.10918 0.10643 -0.01075 -0.01350 D5 D6 D7 D8 D9 1 0.05676 0.10331 -0.01292 0.05826 0.10481 D10 D11 D12 D13 D14 1 -0.01142 -0.00266 0.00328 -0.00863 0.00533 D15 D16 D17 D18 D19 1 0.01126 -0.00064 -0.00492 0.00102 -0.01089 D20 D21 D22 D23 D24 1 -0.06616 -0.06341 0.01075 0.01350 -0.10918 D25 D26 D27 D28 D29 1 -0.10643 0.01292 -0.10331 0.01142 -0.10481 D30 D31 D32 D33 D34 1 0.06616 0.06341 0.00266 0.00492 -0.00533 D35 D36 D37 D38 D39 1 0.00863 0.01089 0.00064 -0.00328 -0.00102 D40 D41 D42 1 -0.01126 -0.05676 -0.05826 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05347 0.23427 0.00000 -0.20502 2 R2 0.00408 -0.00286 0.00000 -0.05893 3 R3 0.00300 -0.00432 0.02002 0.00792 4 R4 -0.05495 -0.23310 -0.03228 0.01183 5 R5 0.00000 -0.00125 0.00000 0.01227 6 R6 0.57454 0.55102 -0.00277 0.01511 7 R7 -0.00408 0.00234 0.00000 0.02061 8 R8 -0.00300 0.00434 0.00000 0.02128 9 R9 -0.05347 -0.23427 0.00000 0.02436 10 R10 -0.00300 0.00432 0.00323 0.02493 11 R11 -0.00408 0.00286 -0.00199 0.02643 12 R12 0.05495 0.23310 0.00000 0.02716 13 R13 0.00000 0.00125 -0.01275 0.02855 14 R14 0.00300 -0.00434 0.00000 0.03009 15 R15 0.00408 -0.00234 -0.01318 0.04642 16 R16 -0.57454 -0.55102 0.00000 0.05676 17 A1 -0.02212 -0.02576 0.00031 0.05994 18 A2 -0.00657 -0.02789 0.00089 0.06028 19 A3 -0.02599 0.00939 0.00000 0.06134 20 A4 -0.00081 0.00174 0.01553 0.06945 21 A5 -0.00999 -0.00442 0.00000 0.07073 22 A6 0.01069 0.00326 -0.00316 0.07619 23 A7 -0.10973 -0.10893 -0.01551 0.07940 24 A8 0.03649 0.03044 0.00000 0.11674 25 A9 0.02258 0.02821 -0.00047 0.12405 26 A10 -0.04380 0.01425 0.00000 0.13787 27 A11 -0.01512 -0.01243 -0.01367 0.15192 28 A12 0.01616 -0.01019 0.00000 0.28635 29 A13 -0.10965 -0.09995 0.00000 0.31827 30 A14 0.00317 -0.02008 0.00897 0.32856 31 A15 -0.02762 0.01379 -0.00034 0.35017 32 A16 0.00657 0.02789 0.00000 0.35146 33 A17 0.02212 0.02576 0.00000 0.35236 34 A18 0.02599 -0.00939 -0.00052 0.35445 35 A19 0.00081 -0.00174 -0.00025 0.35686 36 A20 0.00999 0.00442 0.00000 0.35770 37 A21 -0.01069 -0.00326 -0.00701 0.35888 38 A22 -0.02258 -0.02821 0.00000 0.35940 39 A23 -0.03649 -0.03044 -0.00244 0.37163 40 A24 -0.01616 0.01019 0.00000 0.39904 41 A25 0.10965 0.09995 -0.01122 0.44992 42 A26 0.02762 -0.01379 0.06810 0.72759 43 A27 -0.00317 0.02008 0.000001000.00000 44 A28 0.10973 0.10893 0.000001000.00000 45 A29 0.01512 0.01243 0.000001000.00000 46 A30 0.04380 -0.01425 0.000001000.00000 47 D1 0.16282 0.10918 0.000001000.00000 48 D2 0.16147 0.10643 0.000001000.00000 49 D3 0.00597 -0.01075 0.000001000.00000 50 D4 0.00462 -0.01350 0.000001000.00000 51 D5 0.06486 0.05676 0.000001000.00000 52 D6 0.17944 0.10331 0.000001000.00000 53 D7 -0.00909 -0.01292 0.000001000.00000 54 D8 0.06279 0.05826 0.000001000.00000 55 D9 0.17737 0.10481 0.000001000.00000 56 D10 -0.01117 -0.01142 0.000001000.00000 57 D11 -0.00027 -0.00266 0.000001000.00000 58 D12 -0.01557 0.00328 0.000001000.00000 59 D13 0.00477 -0.00863 0.000001000.00000 60 D14 0.00592 0.00533 0.000001000.00000 61 D15 -0.00938 0.01126 0.000001000.00000 62 D16 0.01096 -0.00064 0.000001000.00000 63 D17 0.00376 -0.00492 0.000001000.00000 64 D18 -0.01153 0.00102 0.000001000.00000 65 D19 0.00881 -0.01089 0.000001000.00000 66 D20 -0.06422 -0.06616 0.000001000.00000 67 D21 -0.06287 -0.06341 0.000001000.00000 68 D22 -0.00597 0.01075 0.000001000.00000 69 D23 -0.00462 0.01350 0.000001000.00000 70 D24 -0.16282 -0.10918 0.000001000.00000 71 D25 -0.16147 -0.10643 0.000001000.00000 72 D26 0.00909 0.01292 0.000001000.00000 73 D27 -0.17944 -0.10331 0.000001000.00000 74 D28 0.01117 0.01142 0.000001000.00000 75 D29 -0.17737 -0.10481 0.000001000.00000 76 D30 0.06422 0.06616 0.000001000.00000 77 D31 0.06287 0.06341 0.000001000.00000 78 D32 0.00027 0.00266 0.000001000.00000 79 D33 -0.00376 0.00492 0.000001000.00000 80 D34 -0.00592 -0.00533 0.000001000.00000 81 D35 -0.00477 0.00863 0.000001000.00000 82 D36 -0.00881 0.01089 0.000001000.00000 83 D37 -0.01096 0.00064 0.000001000.00000 84 D38 0.01557 -0.00328 0.000001000.00000 85 D39 0.01153 -0.00102 0.000001000.00000 86 D40 0.00938 -0.01126 0.000001000.00000 87 D41 -0.06486 -0.05676 0.000001000.00000 88 D42 -0.06279 -0.05826 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.89322149D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.04865765 RMS(Int)= 0.00124291 Iteration 2 RMS(Cart)= 0.00166592 RMS(Int)= 0.00043147 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00043146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60567 -0.00903 0.00000 0.01136 0.01150 2.61717 R2 2.03318 -0.00225 0.00000 -0.00344 -0.00344 2.02974 R3 2.03481 -0.00227 0.00000 -0.00262 -0.00262 2.03219 R4 2.62176 -0.01497 0.00000 -0.02193 -0.02208 2.59969 R5 2.04440 -0.00974 0.00000 -0.00230 -0.00230 2.04210 R6 4.47824 0.01447 0.00000 -0.07541 -0.07541 4.40283 R7 2.03287 -0.00235 0.00000 -0.00281 -0.00281 2.03006 R8 2.03429 -0.00202 0.00000 -0.00219 -0.00218 2.03211 R9 2.60567 -0.00903 0.00000 0.01135 0.01150 2.61717 R10 2.03481 -0.00227 0.00000 -0.00262 -0.00262 2.03219 R11 2.03318 -0.00225 0.00000 -0.00344 -0.00344 2.02974 R12 2.62176 -0.01497 0.00000 -0.02194 -0.02208 2.59969 R13 2.04440 -0.00974 0.00000 -0.00231 -0.00230 2.04210 R14 2.03429 -0.00202 0.00000 -0.00219 -0.00218 2.03211 R15 2.03287 -0.00235 0.00000 -0.00281 -0.00281 2.03006 R16 4.47824 0.01447 0.00000 -0.07541 -0.07541 4.40283 A1 2.12136 -0.00128 0.00000 0.00423 0.00448 2.12584 A2 2.08047 -0.00121 0.00000 -0.01222 -0.01133 2.06914 A3 2.00904 0.00256 0.00000 0.00938 0.00840 2.01743 A4 2.07775 0.01766 0.00000 0.01897 0.01863 2.09638 A5 2.07699 -0.00893 0.00000 0.00830 0.00806 2.08505 A6 2.09290 -0.01071 0.00000 -0.03715 -0.03726 2.05564 A7 1.58522 0.01244 0.00000 0.01973 0.01870 1.60392 A8 2.11532 -0.00158 0.00000 -0.00580 -0.00563 2.10968 A9 2.05655 0.00033 0.00000 0.02064 0.02080 2.07735 A10 1.75697 0.00191 0.00000 -0.00808 -0.00768 1.74930 A11 1.76433 -0.01610 0.00000 -0.04738 -0.04708 1.71725 A12 2.02406 0.00176 0.00000 0.00068 -0.00017 2.02389 A13 1.57801 0.01231 0.00000 0.06218 0.06161 1.63962 A14 1.74241 -0.01467 0.00000 -0.04158 -0.04158 1.70083 A15 1.75222 0.00141 0.00000 -0.02700 -0.02688 1.72534 A16 2.08047 -0.00121 0.00000 -0.01222 -0.01133 2.06914 A17 2.12136 -0.00128 0.00000 0.00424 0.00448 2.12584 A18 2.00904 0.00256 0.00000 0.00938 0.00840 2.01743 A19 2.07775 0.01766 0.00000 0.01898 0.01863 2.09638 A20 2.07699 -0.00893 0.00000 0.00829 0.00806 2.08505 A21 2.09290 -0.01071 0.00000 -0.03715 -0.03726 2.05564 A22 2.05655 0.00033 0.00000 0.02064 0.02080 2.07735 A23 2.11532 -0.00158 0.00000 -0.00579 -0.00563 2.10968 A24 2.02406 0.00176 0.00000 0.00068 -0.00017 2.02389 A25 1.57801 0.01231 0.00000 0.06219 0.06161 1.63962 A26 1.75222 0.00141 0.00000 -0.02700 -0.02688 1.72534 A27 1.74241 -0.01467 0.00000 -0.04159 -0.04158 1.70083 A28 1.58522 0.01244 0.00000 0.01971 0.01870 1.60392 A29 1.76433 -0.01610 0.00000 -0.04736 -0.04708 1.71725 A30 1.75697 0.00191 0.00000 -0.00808 -0.00768 1.74930 D1 -2.94704 -0.01165 0.00000 -0.05703 -0.05748 -3.00452 D2 0.47791 -0.00218 0.00000 -0.01247 -0.01227 0.46564 D3 -0.22433 -0.01088 0.00000 -0.05109 -0.05137 -0.27570 D4 -3.08257 -0.00141 0.00000 -0.00654 -0.00616 -3.08873 D5 -1.55733 0.02193 0.00000 0.07522 0.07517 -1.48216 D6 2.92795 0.01215 0.00000 0.07332 0.07348 3.00144 D7 0.24053 0.01042 0.00000 0.03484 0.03454 0.27507 D8 1.29828 0.01272 0.00000 0.03787 0.03801 1.33629 D9 -0.49962 0.00294 0.00000 0.03597 0.03633 -0.46329 D10 3.09615 0.00122 0.00000 -0.00251 -0.00262 3.09353 D11 0.00129 0.00066 0.00000 0.02046 0.02030 0.02159 D12 2.09156 0.00036 0.00000 0.01619 0.01543 2.10700 D13 -2.13193 -0.00092 0.00000 0.00571 0.00593 -2.12600 D14 2.13055 0.00217 0.00000 0.01798 0.01776 2.14831 D15 -2.06236 0.00187 0.00000 0.01371 0.01289 -2.04946 D16 -0.00267 0.00058 0.00000 0.00323 0.00339 0.00072 D17 -2.06861 -0.00057 0.00000 0.00055 0.00091 -2.06770 D18 0.02167 -0.00088 0.00000 -0.00372 -0.00396 0.01771 D19 2.08136 -0.00216 0.00000 -0.01420 -0.01346 2.06789 D20 1.54748 -0.02089 0.00000 -0.06490 -0.06583 1.48165 D21 -1.31076 -0.01142 0.00000 -0.02036 -0.02062 -1.33138 D22 -0.22433 -0.01088 0.00000 -0.05108 -0.05137 -0.27570 D23 -3.08257 -0.00141 0.00000 -0.00654 -0.00616 -3.08873 D24 -2.94704 -0.01165 0.00000 -0.05702 -0.05748 -3.00452 D25 0.47791 -0.00218 0.00000 -0.01248 -0.01227 0.46564 D26 0.24053 0.01042 0.00000 0.03483 0.03454 0.27507 D27 2.92795 0.01215 0.00000 0.07332 0.07348 3.00144 D28 3.09615 0.00122 0.00000 -0.00251 -0.00262 3.09353 D29 -0.49962 0.00294 0.00000 0.03597 0.03633 -0.46329 D30 1.54748 -0.02089 0.00000 -0.06492 -0.06583 1.48165 D31 -1.31076 -0.01142 0.00000 -0.02037 -0.02062 -1.33138 D32 0.00129 0.00066 0.00000 0.02045 0.02030 0.02159 D33 -2.06861 -0.00057 0.00000 0.00054 0.00091 -2.06770 D34 2.13055 0.00217 0.00000 0.01797 0.01776 2.14831 D35 -2.13193 -0.00092 0.00000 0.00570 0.00593 -2.12600 D36 2.08136 -0.00216 0.00000 -0.01421 -0.01346 2.06789 D37 -0.00267 0.00058 0.00000 0.00322 0.00339 0.00072 D38 2.09156 0.00036 0.00000 0.01618 0.01543 2.10700 D39 0.02167 -0.00088 0.00000 -0.00372 -0.00396 0.01771 D40 -2.06236 0.00187 0.00000 0.01370 0.01289 -2.04946 D41 -1.55733 0.02193 0.00000 0.07521 0.07517 -1.48216 D42 1.29828 0.01272 0.00000 0.03786 0.03801 1.33629 Item Value Threshold Converged? Maximum Force 0.021928 0.000450 NO RMS Force 0.009158 0.000300 NO Maximum Displacement 0.177808 0.001800 NO RMS Displacement 0.048869 0.001200 NO Predicted change in Energy=-1.577360D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067099 -0.491324 0.182760 2 6 0 0.012687 0.251130 1.349153 3 6 0 1.216038 0.382448 2.002787 4 6 0 0.906971 -1.628435 3.138195 5 6 0 -0.307068 -1.896681 2.528089 6 6 0 -0.340541 -2.517102 1.300696 7 1 0 -0.958769 -0.511095 -0.415741 8 1 0 -0.888624 0.465766 1.905330 9 1 0 -1.191663 -1.364665 2.847797 10 1 0 0.543411 -3.014227 0.943120 11 1 0 -1.270103 -2.846199 0.874498 12 1 0 0.843843 -0.738337 -0.332633 13 1 0 1.321837 1.055945 2.832995 14 1 0 2.122715 0.130949 1.482161 15 1 0 1.786408 -2.129943 2.775510 16 1 0 0.965090 -1.260172 4.145506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384946 0.000000 3 C 2.392157 1.375695 0.000000 4 C 3.313069 2.744664 2.329877 0.000000 5 C 2.744664 2.470877 2.791098 1.384946 0.000000 6 C 2.329877 2.791098 3.365005 2.392157 1.375695 7 H 1.074090 2.153965 3.373053 4.166520 3.318237 8 H 2.134987 1.080631 2.108564 3.021555 2.511412 9 H 3.021555 2.511412 3.092487 2.134987 1.080631 10 H 2.704794 3.333030 3.621150 2.621250 2.117628 11 H 2.733341 3.385897 4.228250 3.368520 2.136208 12 H 1.075388 2.120912 2.617036 3.583700 3.293947 13 H 3.368520 2.136208 1.074260 2.733341 3.385897 14 H 2.621250 2.117628 1.075344 2.704794 3.333030 15 H 3.583700 3.293947 2.689709 1.075388 2.120912 16 H 4.166520 3.318237 2.711535 1.074090 2.153965 6 7 8 9 10 6 C 0.000000 7 H 2.711535 0.000000 8 H 3.092487 2.519236 0.000000 9 H 2.108564 3.381346 2.080998 0.000000 10 H 1.075344 3.220049 3.884189 3.059303 0.000000 11 H 1.074260 2.685955 3.489592 2.468807 1.822573 12 H 2.689709 1.818778 3.075676 3.827625 2.626306 13 H 4.228250 4.267442 2.468807 3.489592 4.554544 14 H 3.621150 3.675567 3.059303 3.884189 3.560463 15 H 2.617036 4.510071 3.827625 3.075676 2.384251 16 H 3.373053 5.006727 3.381346 2.519236 3.675567 11 12 13 14 15 11 H 0.000000 12 H 3.220095 0.000000 13 H 5.077459 3.670031 0.000000 14 H 4.554544 2.384251 1.822573 0.000000 15 H 3.670031 3.533490 3.220095 2.626306 0.000000 16 H 4.267442 4.510071 2.685955 3.220049 1.818778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 -0.559762 1.559094 -0.194408 2 6 0 0.559762 1.101351 0.480288 3 6 0 1.597981 0.526566 -0.215599 4 6 0 0.559762 -1.559094 -0.194408 5 6 0 -0.559762 -1.101351 0.480288 6 6 0 -1.597981 -0.526566 -0.215599 7 1 0 -1.328812 2.121577 0.301420 8 1 0 0.499909 0.912540 1.542611 9 1 0 -0.499909 -0.912540 1.542611 10 1 0 -1.651631 -0.664334 -1.280731 11 1 0 -2.522764 -0.284270 0.274406 12 1 0 -0.498215 1.695043 -1.259391 13 1 0 2.522764 0.284270 0.274406 14 1 0 1.651631 0.664334 -1.280731 15 1 0 0.498215 -1.695043 -1.259391 16 1 0 1.328812 -2.121577 0.301420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5208862 3.6755725 2.3961342 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2164488298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.573264578 A.U. after 11 cycles Convg = 0.3705D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006768871 -0.000171201 0.012718933 2 6 0.015731973 0.016581337 -0.027135472 3 6 -0.008749069 -0.004971159 0.005842213 4 6 -0.011509908 0.007813192 -0.003754229 5 6 0.015508981 -0.029642553 0.011813556 6 6 -0.004726279 0.010604932 0.000766681 7 1 -0.001051506 -0.003125145 0.004008334 8 1 0.003824118 0.010484265 -0.010515819 9 1 0.002673709 -0.013200876 0.007329004 10 1 -0.001362677 0.000272533 -0.000537667 11 1 0.000759062 0.005338473 -0.002791442 12 1 -0.001174472 0.000291579 -0.000181041 13 1 -0.000905745 -0.005277147 0.002863382 14 1 -0.000351306 0.000444049 0.001378279 15 1 -0.000531969 0.000421850 0.001017954 16 1 -0.001366039 0.004135872 -0.002822666 ------------------------------------------------------------------- Cartesian Forces: Max 0.029642553 RMS 0.008907927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017062388 RMS 0.006539123 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.20488 -0.05838 0.00008 0.01095 0.01224 Eigenvalues --- 0.01970 0.02054 0.02116 0.02431 0.02623 Eigenvalues --- 0.02677 0.02690 0.02936 0.03000 0.05177 Eigenvalues --- 0.05658 0.05992 0.06127 0.06187 0.07045 Eigenvalues --- 0.07402 0.07604 0.08850 0.11541 0.12474 Eigenvalues --- 0.13685 0.14762 0.28548 0.31823 0.32778 Eigenvalues --- 0.35020 0.35145 0.35234 0.35441 0.35698 Eigenvalues --- 0.35769 0.35896 0.35938 0.37645 0.39842 Eigenvalues --- 0.44859 0.715651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23524 -0.00286 -0.00431 -0.23230 -0.00126 R6 R7 R8 R9 R10 1 0.55454 0.00234 0.00433 -0.23524 0.00431 R11 R12 R13 R14 R15 1 0.00286 0.23230 0.00126 -0.00433 -0.00234 R16 A1 A2 A3 A4 1 -0.55454 -0.02558 -0.02750 0.00937 0.00248 A5 A6 A7 A8 A9 1 -0.00407 0.00239 -0.10463 0.02920 0.02477 A10 A11 A12 A13 A14 1 0.01028 -0.01016 -0.01070 -0.09909 -0.01970 A15 A16 A17 A18 A19 1 0.01161 0.02750 0.02558 -0.00937 -0.00248 A20 A21 A22 A23 A24 1 0.00407 -0.00239 -0.02477 -0.02920 0.01070 A25 A26 A27 A28 A29 1 0.09909 -0.01161 0.01970 0.10463 0.01016 A30 D1 D2 D3 D4 1 -0.01028 0.10850 0.10529 -0.01087 -0.01408 D5 D6 D7 D8 D9 1 0.05362 0.10149 -0.01439 0.05558 0.10345 D10 D11 D12 D13 D14 1 -0.01243 -0.00203 0.00426 -0.00761 0.00515 D15 D16 D17 D18 D19 1 0.01144 -0.00043 -0.00625 0.00003 -0.01184 D20 D21 D22 D23 D24 1 -0.06322 -0.06001 0.01087 0.01408 -0.10850 D25 D26 D27 D28 D29 1 -0.10529 0.01439 -0.10149 0.01243 -0.10345 D30 D31 D32 D33 D34 1 0.06322 0.06001 0.00203 0.00625 -0.00515 D35 D36 D37 D38 D39 1 0.00761 0.01184 0.00043 -0.00426 -0.00003 D40 D41 D42 1 -0.01144 -0.05362 -0.05558 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05466 0.23524 0.00000 -0.20488 2 R2 0.00409 -0.00286 0.00000 -0.05838 3 R3 0.00300 -0.00431 -0.02649 0.00008 4 R4 -0.05378 -0.23230 0.00812 0.01095 5 R5 0.00000 -0.00126 0.00000 0.01224 6 R6 0.57611 0.55454 -0.01139 0.01970 7 R7 -0.00409 0.00234 0.00000 0.02054 8 R8 -0.00300 0.00433 0.00000 0.02116 9 R9 -0.05466 -0.23524 0.00000 0.02431 10 R10 -0.00300 0.00431 -0.00144 0.02623 11 R11 -0.00409 0.00286 -0.00135 0.02677 12 R12 0.05378 0.23230 0.00000 0.02690 13 R13 0.00000 0.00126 -0.01371 0.02936 14 R14 0.00300 -0.00433 0.00000 0.03000 15 R15 0.00409 -0.00234 -0.00638 0.05177 16 R16 -0.57611 -0.55454 0.00000 0.05658 17 A1 -0.02345 -0.02558 0.00055 0.05992 18 A2 -0.00595 -0.02750 0.00000 0.06127 19 A3 -0.02523 0.00937 0.00028 0.06187 20 A4 0.00015 0.00248 0.00000 0.07045 21 A5 -0.00983 -0.00407 0.00717 0.07402 22 A6 0.00974 0.00239 -0.00039 0.07604 23 A7 -0.10754 -0.10463 0.01847 0.08850 24 A8 0.03564 0.02920 0.00000 0.11541 25 A9 0.01883 0.02477 0.00272 0.12474 26 A10 -0.04639 0.01028 0.00000 0.13685 27 A11 -0.01281 -0.01016 -0.00768 0.14762 28 A12 0.01343 -0.01070 0.00000 0.28548 29 A13 -0.11152 -0.09909 0.00000 0.31823 30 A14 0.00431 -0.01970 0.00590 0.32778 31 A15 -0.02729 0.01161 0.00033 0.35020 32 A16 0.00595 0.02750 0.00000 0.35145 33 A17 0.02345 0.02558 0.00000 0.35234 34 A18 0.02523 -0.00937 -0.00029 0.35441 35 A19 -0.00015 -0.00248 -0.00205 0.35698 36 A20 0.00983 0.00407 0.00000 0.35769 37 A21 -0.00974 -0.00239 -0.00385 0.35896 38 A22 -0.01883 -0.02477 0.00000 0.35938 39 A23 -0.03564 -0.02920 -0.00546 0.37645 40 A24 -0.01343 0.01070 0.00000 0.39842 41 A25 0.11152 0.09909 -0.00706 0.44859 42 A26 0.02729 -0.01161 0.04516 0.71565 43 A27 -0.00431 0.01970 0.000001000.00000 44 A28 0.10754 0.10463 0.000001000.00000 45 A29 0.01281 0.01016 0.000001000.00000 46 A30 0.04639 -0.01028 0.000001000.00000 47 D1 0.16313 0.10850 0.000001000.00000 48 D2 0.16111 0.10529 0.000001000.00000 49 D3 0.00556 -0.01087 0.000001000.00000 50 D4 0.00353 -0.01408 0.000001000.00000 51 D5 0.06286 0.05362 0.000001000.00000 52 D6 0.17817 0.10149 0.000001000.00000 53 D7 -0.01068 -0.01439 0.000001000.00000 54 D8 0.06127 0.05558 0.000001000.00000 55 D9 0.17659 0.10345 0.000001000.00000 56 D10 -0.01227 -0.01243 0.000001000.00000 57 D11 -0.00021 -0.00203 0.000001000.00000 58 D12 -0.01458 0.00426 0.000001000.00000 59 D13 0.00642 -0.00761 0.000001000.00000 60 D14 0.00434 0.00515 0.000001000.00000 61 D15 -0.01003 0.01144 0.000001000.00000 62 D16 0.01096 -0.00043 0.000001000.00000 63 D17 0.00249 -0.00625 0.000001000.00000 64 D18 -0.01189 0.00003 0.000001000.00000 65 D19 0.00911 -0.01184 0.000001000.00000 66 D20 -0.06278 -0.06322 0.000001000.00000 67 D21 -0.06075 -0.06001 0.000001000.00000 68 D22 -0.00556 0.01087 0.000001000.00000 69 D23 -0.00353 0.01408 0.000001000.00000 70 D24 -0.16313 -0.10850 0.000001000.00000 71 D25 -0.16111 -0.10529 0.000001000.00000 72 D26 0.01068 0.01439 0.000001000.00000 73 D27 -0.17817 -0.10149 0.000001000.00000 74 D28 0.01227 0.01243 0.000001000.00000 75 D29 -0.17659 -0.10345 0.000001000.00000 76 D30 0.06278 0.06322 0.000001000.00000 77 D31 0.06075 0.06001 0.000001000.00000 78 D32 0.00021 0.00203 0.000001000.00000 79 D33 -0.00249 0.00625 0.000001000.00000 80 D34 -0.00434 -0.00515 0.000001000.00000 81 D35 -0.00642 0.00761 0.000001000.00000 82 D36 -0.00911 0.01184 0.000001000.00000 83 D37 -0.01096 0.00043 0.000001000.00000 84 D38 0.01458 -0.00426 0.000001000.00000 85 D39 0.01189 -0.00003 0.000001000.00000 86 D40 0.01003 -0.01144 0.000001000.00000 87 D41 -0.06286 -0.05362 0.000001000.00000 88 D42 -0.06127 -0.05558 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.83751635D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.04734048 RMS(Int)= 0.00121360 Iteration 2 RMS(Cart)= 0.00171127 RMS(Int)= 0.00031106 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00031106 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61717 -0.01213 0.00000 -0.01891 -0.01892 2.59825 R2 2.02974 -0.00130 0.00000 -0.00114 -0.00114 2.02860 R3 2.03219 -0.00098 0.00000 -0.00090 -0.00090 2.03129 R4 2.59969 -0.00370 0.00000 0.01492 0.01494 2.61462 R5 2.04210 -0.00652 0.00000 -0.00008 -0.00008 2.04202 R6 4.40283 0.00888 0.00000 -0.08117 -0.08117 4.32165 R7 2.03006 -0.00118 0.00000 -0.00172 -0.00172 2.02834 R8 2.03211 -0.00107 0.00000 -0.00107 -0.00107 2.03104 R9 2.61717 -0.01213 0.00000 -0.01891 -0.01892 2.59825 R10 2.03219 -0.00098 0.00000 -0.00090 -0.00090 2.03129 R11 2.02974 -0.00130 0.00000 -0.00114 -0.00114 2.02860 R12 2.59969 -0.00370 0.00000 0.01492 0.01494 2.61462 R13 2.04210 -0.00652 0.00000 -0.00008 -0.00008 2.04202 R14 2.03211 -0.00107 0.00000 -0.00107 -0.00107 2.03104 R15 2.03006 -0.00118 0.00000 -0.00172 -0.00172 2.02834 R16 4.40283 0.00888 0.00000 -0.08117 -0.08117 4.32165 A1 2.12584 -0.00230 0.00000 -0.01059 -0.01077 2.11507 A2 2.06914 0.00092 0.00000 0.01087 0.01107 2.08021 A3 2.01743 0.00131 0.00000 0.00153 0.00151 2.01895 A4 2.09638 0.00950 0.00000 -0.00910 -0.00939 2.08699 A5 2.08505 -0.00723 0.00000 -0.02083 -0.02102 2.06403 A6 2.05564 -0.00390 0.00000 0.01686 0.01638 2.07203 A7 1.60392 0.00998 0.00000 0.06606 0.06620 1.67013 A8 2.10968 -0.00011 0.00000 0.00538 0.00547 2.11516 A9 2.07735 -0.00094 0.00000 -0.01003 -0.00926 2.06809 A10 1.74930 0.00021 0.00000 -0.02267 -0.02321 1.72608 A11 1.71725 -0.01086 0.00000 -0.04242 -0.04243 1.67481 A12 2.02389 0.00114 0.00000 0.00338 0.00253 2.02642 A13 1.63962 0.00733 0.00000 0.02232 0.02244 1.66206 A14 1.70083 -0.01109 0.00000 -0.03699 -0.03700 1.66382 A15 1.72534 0.00337 0.00000 0.00856 0.00860 1.73394 A16 2.06914 0.00092 0.00000 0.01087 0.01107 2.08021 A17 2.12584 -0.00230 0.00000 -0.01059 -0.01077 2.11507 A18 2.01743 0.00131 0.00000 0.00153 0.00151 2.01895 A19 2.09638 0.00950 0.00000 -0.00910 -0.00939 2.08699 A20 2.08505 -0.00723 0.00000 -0.02083 -0.02102 2.06403 A21 2.05564 -0.00390 0.00000 0.01686 0.01638 2.07203 A22 2.07735 -0.00094 0.00000 -0.01003 -0.00926 2.06809 A23 2.10968 -0.00011 0.00000 0.00538 0.00547 2.11516 A24 2.02389 0.00114 0.00000 0.00338 0.00253 2.02642 A25 1.63962 0.00733 0.00000 0.02232 0.02244 1.66206 A26 1.72534 0.00337 0.00000 0.00856 0.00860 1.73394 A27 1.70083 -0.01109 0.00000 -0.03699 -0.03700 1.66382 A28 1.60392 0.00998 0.00000 0.06606 0.06620 1.67013 A29 1.71725 -0.01086 0.00000 -0.04242 -0.04243 1.67481 A30 1.74930 0.00021 0.00000 -0.02267 -0.02321 1.72608 D1 -3.00452 -0.00874 0.00000 -0.06050 -0.06027 -3.06478 D2 0.46564 -0.00237 0.00000 -0.01852 -0.01882 0.44682 D3 -0.27570 -0.00861 0.00000 -0.05496 -0.05471 -0.33041 D4 -3.08873 -0.00224 0.00000 -0.01298 -0.01326 -3.10200 D5 -1.48216 0.01512 0.00000 0.06903 0.06942 -1.41274 D6 3.00144 0.00869 0.00000 0.05373 0.05376 3.05520 D7 0.27507 0.00818 0.00000 0.05648 0.05667 0.33174 D8 1.33629 0.00819 0.00000 0.02088 0.02086 1.35716 D9 -0.46329 0.00175 0.00000 0.00558 0.00520 -0.45809 D10 3.09353 0.00124 0.00000 0.00833 0.00811 3.10164 D11 0.02159 -0.00156 0.00000 -0.01631 -0.01634 0.00525 D12 2.10700 -0.00093 0.00000 -0.00667 -0.00692 2.10007 D13 -2.12600 -0.00150 0.00000 -0.01214 -0.01238 -2.13838 D14 2.14831 0.00069 0.00000 0.00118 0.00100 2.14931 D15 -2.04946 0.00132 0.00000 0.01083 0.01041 -2.03905 D16 0.00072 0.00075 0.00000 0.00536 0.00496 0.00568 D17 -2.06770 -0.00115 0.00000 -0.01338 -0.01271 -2.08041 D18 0.01771 -0.00053 0.00000 -0.00374 -0.00330 0.01441 D19 2.06789 -0.00110 0.00000 -0.00921 -0.00875 2.05914 D20 1.48165 -0.01706 0.00000 -0.08303 -0.08264 1.39902 D21 -1.33138 -0.01069 0.00000 -0.04105 -0.04119 -1.37257 D22 -0.27570 -0.00861 0.00000 -0.05496 -0.05471 -0.33041 D23 -3.08873 -0.00224 0.00000 -0.01298 -0.01326 -3.10200 D24 -3.00452 -0.00874 0.00000 -0.06050 -0.06027 -3.06478 D25 0.46564 -0.00237 0.00000 -0.01852 -0.01882 0.44682 D26 0.27507 0.00818 0.00000 0.05648 0.05667 0.33174 D27 3.00144 0.00869 0.00000 0.05373 0.05376 3.05520 D28 3.09353 0.00124 0.00000 0.00833 0.00811 3.10164 D29 -0.46329 0.00175 0.00000 0.00558 0.00520 -0.45809 D30 1.48165 -0.01706 0.00000 -0.08303 -0.08264 1.39902 D31 -1.33138 -0.01069 0.00000 -0.04105 -0.04119 -1.37257 D32 0.02159 -0.00156 0.00000 -0.01632 -0.01634 0.00525 D33 -2.06770 -0.00115 0.00000 -0.01338 -0.01271 -2.08041 D34 2.14831 0.00069 0.00000 0.00118 0.00100 2.14931 D35 -2.12600 -0.00150 0.00000 -0.01214 -0.01238 -2.13838 D36 2.06789 -0.00110 0.00000 -0.00921 -0.00875 2.05914 D37 0.00072 0.00075 0.00000 0.00535 0.00496 0.00568 D38 2.10700 -0.00093 0.00000 -0.00667 -0.00692 2.10007 D39 0.01771 -0.00053 0.00000 -0.00374 -0.00330 0.01441 D40 -2.04946 0.00132 0.00000 0.01082 0.01041 -2.03905 D41 -1.48216 0.01512 0.00000 0.06903 0.06942 -1.41274 D42 1.33629 0.00819 0.00000 0.02088 0.02086 1.35716 Item Value Threshold Converged? Maximum Force 0.017062 0.000450 NO RMS Force 0.006539 0.000300 NO Maximum Displacement 0.171474 0.001800 NO RMS Displacement 0.047297 0.001200 NO Predicted change in Energy=-1.190608D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068568 -0.500635 0.178423 2 6 0 0.005911 0.275911 1.310621 3 6 0 1.196277 0.348017 2.012174 4 6 0 0.914871 -1.621813 3.139378 5 6 0 -0.297803 -1.922502 2.565401 6 6 0 -0.334868 -2.476780 1.298219 7 1 0 -0.956608 -0.520766 -0.424366 8 1 0 -0.913265 0.526627 1.820452 9 1 0 -1.178974 -1.420529 2.938537 10 1 0 0.555221 -2.942433 0.916040 11 1 0 -1.260538 -2.794083 0.857162 12 1 0 0.839090 -0.789633 -0.319651 13 1 0 1.307013 1.006028 2.852910 14 1 0 2.103947 0.062063 1.512655 15 1 0 1.805752 -2.084748 2.755371 16 1 0 0.977673 -1.256667 4.146900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374933 0.000000 3 C 2.383838 1.383600 0.000000 4 C 3.315335 2.787816 2.286921 0.000000 5 C 2.787816 2.549457 2.773732 1.374933 0.000000 6 C 2.286921 2.773732 3.291446 2.383838 1.383600 7 H 1.073487 2.138063 3.365475 4.173130 3.367134 8 H 2.113064 1.080589 2.125754 3.114071 2.632864 9 H 3.114071 2.632864 3.102857 2.113064 1.080589 10 H 2.625942 3.288643 3.526971 2.610866 2.118561 11 H 2.672337 3.351773 4.152444 3.363798 2.145831 12 H 1.074914 2.118338 2.619015 3.558532 3.301430 13 H 3.363798 2.145831 1.073349 2.672337 3.351773 14 H 2.610866 2.118561 1.074780 2.625942 3.288643 15 H 3.558532 3.301430 2.615749 1.074914 2.118338 16 H 4.173130 3.367134 2.679524 1.073487 2.138063 6 7 8 9 10 6 C 0.000000 7 H 2.679524 0.000000 8 H 3.102857 2.477522 0.000000 9 H 2.125754 3.488286 2.261002 0.000000 10 H 1.074780 3.153853 3.874118 3.068245 0.000000 11 H 1.073349 2.627292 3.475002 2.495081 1.822761 12 H 2.615749 1.818732 3.063222 3.884122 2.498412 13 H 4.152444 4.265631 2.495081 3.475002 4.461726 14 H 3.526971 3.668615 3.068245 3.874118 3.432419 15 H 2.619015 4.493039 3.884122 3.063222 2.383819 16 H 3.365475 5.017914 3.488286 2.477522 3.668615 11 12 13 14 15 11 H 0.000000 12 H 3.132275 0.000000 13 H 5.001617 3.675390 0.000000 14 H 4.461726 2.383819 1.822761 0.000000 15 H 3.675390 3.473833 3.132275 2.498412 0.000000 16 H 4.265631 4.493039 2.627292 3.153853 1.818732 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 -0.561169 1.559792 -0.198902 2 6 0 0.561169 1.144562 0.478139 3 6 0 1.570331 0.492406 -0.207887 4 6 0 0.561169 -1.559792 -0.198902 5 6 0 -0.561169 -1.144562 0.478139 6 6 0 -1.570331 -0.492406 -0.207887 7 1 0 -1.327691 2.128874 0.291981 8 1 0 0.494581 1.016574 1.549053 9 1 0 -0.494581 -1.016574 1.549053 10 1 0 -1.610808 -0.592176 -1.277261 11 1 0 -2.490480 -0.227045 0.276867 12 1 0 -0.522169 1.656569 -1.268740 13 1 0 2.490480 0.227045 0.276867 14 1 0 1.610808 0.592176 -1.277261 15 1 0 0.522169 -1.656569 -1.268740 16 1 0 1.327691 -2.128874 0.291981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368958 3.6952347 2.4084375 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5846297144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.583858656 A.U. after 11 cycles Convg = 0.4384D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007599667 -0.006444466 0.005291330 2 6 0.019206981 0.011108659 -0.010344647 3 6 -0.012607401 -0.003598868 0.004723080 4 6 -0.002999255 0.010875663 -0.000093160 5 6 0.008540894 -0.022709488 -0.003264111 6 6 -0.006355291 0.011526788 0.004577044 7 1 -0.000849834 -0.002799788 0.002276325 8 1 0.005090971 0.009737977 -0.007036521 9 1 0.001226633 -0.012379240 0.003938094 10 1 -0.001481245 -0.000981112 -0.000491725 11 1 0.000212603 0.003175426 -0.001219141 12 1 -0.000877499 0.001179570 -0.000664912 13 1 -0.000943261 -0.002869952 0.001577487 14 1 0.000308513 0.001471408 0.001066884 15 1 -0.000598560 -0.000562459 0.001388835 16 1 -0.000274582 0.003269883 -0.001724863 ------------------------------------------------------------------- Cartesian Forces: Max 0.022709488 RMS 0.006838709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012306500 RMS 0.004740808 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.20468 -0.05740 0.00986 0.01012 0.01220 Eigenvalues --- 0.01793 0.02042 0.02106 0.02423 0.02625 Eigenvalues --- 0.02636 0.02666 0.02990 0.03335 0.05335 Eigenvalues --- 0.05627 0.05974 0.06120 0.06661 0.07004 Eigenvalues --- 0.07290 0.08045 0.08128 0.11341 0.12449 Eigenvalues --- 0.13565 0.14697 0.28430 0.31818 0.32688 Eigenvalues --- 0.35022 0.35144 0.35232 0.35436 0.35717 Eigenvalues --- 0.35767 0.35888 0.35936 0.38242 0.39779 Eigenvalues --- 0.44860 0.705341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23407 -0.00286 -0.00431 -0.23331 -0.00121 R6 R7 R8 R9 R10 1 0.55737 0.00234 0.00431 -0.23407 0.00431 R11 R12 R13 R14 R15 1 0.00286 0.23331 0.00121 -0.00431 -0.00234 R16 A1 A2 A3 A4 1 -0.55737 -0.02601 -0.02554 0.00901 0.00168 A5 A6 A7 A8 A9 1 -0.00327 0.00228 -0.10341 0.02936 0.02457 A10 A11 A12 A13 A14 1 0.00904 -0.01088 -0.01039 -0.09425 -0.01939 A15 A16 A17 A18 A19 1 0.00775 0.02554 0.02601 -0.00901 -0.00168 A20 A21 A22 A23 A24 1 0.00327 -0.00228 -0.02457 -0.02936 0.01039 A25 A26 A27 A28 A29 1 0.09425 -0.00775 0.01939 0.10341 0.01088 A30 D1 D2 D3 D4 1 -0.00904 0.10638 0.10389 -0.01148 -0.01398 D5 D6 D7 D8 D9 1 0.05251 0.10133 -0.01402 0.05385 0.10267 D10 D11 D12 D13 D14 1 -0.01269 -0.00218 0.00556 -0.00678 0.00429 D15 D16 D17 D18 D19 1 0.01203 -0.00030 -0.00713 0.00061 -0.01173 D20 D21 D22 D23 D24 1 -0.06105 -0.05856 0.01148 0.01398 -0.10638 D25 D26 D27 D28 D29 1 -0.10389 0.01402 -0.10133 0.01269 -0.10267 D30 D31 D32 D33 D34 1 0.06105 0.05856 0.00218 0.00713 -0.00429 D35 D36 D37 D38 D39 1 0.00678 0.01173 0.00030 -0.00556 -0.00061 D40 D41 D42 1 -0.01203 -0.05251 -0.05385 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05344 0.23407 0.00000 -0.20468 2 R2 0.00409 -0.00286 0.00000 -0.05740 3 R3 0.00300 -0.00431 -0.01650 0.00986 4 R4 -0.05496 -0.23331 -0.01550 0.01012 5 R5 0.00000 -0.00121 0.00000 0.01220 6 R6 0.57679 0.55737 0.00800 0.01793 7 R7 -0.00409 0.00234 0.00000 0.02042 8 R8 -0.00300 0.00431 0.00000 0.02106 9 R9 -0.05344 -0.23407 0.00000 0.02423 10 R10 -0.00300 0.00431 0.00225 0.02625 11 R11 -0.00409 0.00286 0.00002 0.02636 12 R12 0.05496 0.23331 0.00000 0.02666 13 R13 0.00000 0.00121 0.00000 0.02990 14 R14 0.00300 -0.00431 -0.01477 0.03335 15 R15 0.00409 -0.00234 0.00285 0.05335 16 R16 -0.57679 -0.55737 0.00000 0.05627 17 A1 -0.02482 -0.02601 0.00049 0.05974 18 A2 -0.00399 -0.02554 0.00000 0.06120 19 A3 -0.02486 0.00901 0.00290 0.06661 20 A4 -0.00122 0.00168 0.00000 0.07004 21 A5 -0.00901 -0.00327 0.00648 0.07290 22 A6 0.01007 0.00228 -0.00492 0.08045 23 A7 -0.10916 -0.10341 -0.00912 0.08128 24 A8 0.03821 0.02936 0.00000 0.11341 25 A9 0.01887 0.02457 0.00154 0.12449 26 A10 -0.04540 0.00904 0.00000 0.13565 27 A11 -0.01313 -0.01088 -0.00347 0.14697 28 A12 0.01177 -0.01039 0.00000 0.28430 29 A13 -0.10917 -0.09425 0.00000 0.31818 30 A14 0.00465 -0.01939 0.00373 0.32688 31 A15 -0.02935 0.00775 -0.00026 0.35022 32 A16 0.00399 0.02554 0.00000 0.35144 33 A17 0.02482 0.02601 0.00000 0.35232 34 A18 0.02486 -0.00901 -0.00018 0.35436 35 A19 0.00122 -0.00168 0.00013 0.35717 36 A20 0.00901 0.00327 0.00000 0.35767 37 A21 -0.01007 -0.00228 -0.00261 0.35888 38 A22 -0.01887 -0.02457 0.00000 0.35936 39 A23 -0.03821 -0.02936 -0.00562 0.38242 40 A24 -0.01177 0.01039 0.00000 0.39779 41 A25 0.10917 0.09425 -0.00093 0.44860 42 A26 0.02935 -0.00775 0.03073 0.70534 43 A27 -0.00465 0.01939 0.000001000.00000 44 A28 0.10916 0.10341 0.000001000.00000 45 A29 0.01313 0.01088 0.000001000.00000 46 A30 0.04540 -0.00904 0.000001000.00000 47 D1 0.16188 0.10638 0.000001000.00000 48 D2 0.16023 0.10389 0.000001000.00000 49 D3 0.00503 -0.01148 0.000001000.00000 50 D4 0.00338 -0.01398 0.000001000.00000 51 D5 0.06314 0.05251 0.000001000.00000 52 D6 0.17857 0.10133 0.000001000.00000 53 D7 -0.01038 -0.01402 0.000001000.00000 54 D8 0.06077 0.05385 0.000001000.00000 55 D9 0.17620 0.10267 0.000001000.00000 56 D10 -0.01275 -0.01269 0.000001000.00000 57 D11 -0.00038 -0.00218 0.000001000.00000 58 D12 -0.01311 0.00556 0.000001000.00000 59 D13 0.00804 -0.00678 0.000001000.00000 60 D14 0.00186 0.00429 0.000001000.00000 61 D15 -0.01087 0.01203 0.000001000.00000 62 D16 0.01028 -0.00030 0.000001000.00000 63 D17 0.00189 -0.00713 0.000001000.00000 64 D18 -0.01084 0.00061 0.000001000.00000 65 D19 0.01031 -0.01173 0.000001000.00000 66 D20 -0.06227 -0.06105 0.000001000.00000 67 D21 -0.06061 -0.05856 0.000001000.00000 68 D22 -0.00503 0.01148 0.000001000.00000 69 D23 -0.00338 0.01398 0.000001000.00000 70 D24 -0.16188 -0.10638 0.000001000.00000 71 D25 -0.16023 -0.10389 0.000001000.00000 72 D26 0.01038 0.01402 0.000001000.00000 73 D27 -0.17857 -0.10133 0.000001000.00000 74 D28 0.01275 0.01269 0.000001000.00000 75 D29 -0.17620 -0.10267 0.000001000.00000 76 D30 0.06227 0.06105 0.000001000.00000 77 D31 0.06061 0.05856 0.000001000.00000 78 D32 0.00038 0.00218 0.000001000.00000 79 D33 -0.00189 0.00713 0.000001000.00000 80 D34 -0.00186 -0.00429 0.000001000.00000 81 D35 -0.00804 0.00678 0.000001000.00000 82 D36 -0.01031 0.01173 0.000001000.00000 83 D37 -0.01028 0.00030 0.000001000.00000 84 D38 0.01311 -0.00556 0.000001000.00000 85 D39 0.01084 -0.00061 0.000001000.00000 86 D40 0.01087 -0.01203 0.000001000.00000 87 D41 -0.06314 -0.05251 0.000001000.00000 88 D42 -0.06077 -0.05385 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.74026670D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.04402495 RMS(Int)= 0.00109155 Iteration 2 RMS(Cart)= 0.00155713 RMS(Int)= 0.00034838 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00034838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59825 -0.00013 0.00000 0.01534 0.01552 2.61377 R2 2.02860 -0.00052 0.00000 -0.00140 -0.00140 2.02720 R3 2.03129 -0.00075 0.00000 -0.00112 -0.00112 2.03018 R4 2.61462 -0.00760 0.00000 -0.01736 -0.01755 2.59707 R5 2.04202 -0.00539 0.00000 -0.00298 -0.00298 2.03904 R6 4.32165 0.00422 0.00000 -0.08362 -0.08362 4.23804 R7 2.02834 -0.00062 0.00000 -0.00085 -0.00085 2.02748 R8 2.03104 -0.00063 0.00000 -0.00080 -0.00080 2.03024 R9 2.59825 -0.00013 0.00000 0.01534 0.01552 2.61377 R10 2.03129 -0.00075 0.00000 -0.00112 -0.00112 2.03018 R11 2.02860 -0.00052 0.00000 -0.00140 -0.00140 2.02720 R12 2.61462 -0.00760 0.00000 -0.01736 -0.01755 2.59707 R13 2.04202 -0.00539 0.00000 -0.00298 -0.00298 2.03904 R14 2.03104 -0.00063 0.00000 -0.00080 -0.00080 2.03024 R15 2.02834 -0.00062 0.00000 -0.00085 -0.00085 2.02748 R16 4.32165 0.00422 0.00000 -0.08362 -0.08362 4.23804 A1 2.11507 -0.00047 0.00000 -0.00012 -0.00036 2.11471 A2 2.08021 -0.00040 0.00000 -0.00827 -0.00762 2.07259 A3 2.01895 0.00065 0.00000 0.00271 0.00227 2.02121 A4 2.08699 0.00946 0.00000 0.01578 0.01535 2.10234 A5 2.06403 -0.00473 0.00000 -0.00119 -0.00113 2.06290 A6 2.07203 -0.00571 0.00000 -0.02393 -0.02396 2.04807 A7 1.67013 0.00541 0.00000 0.02432 0.02308 1.69321 A8 2.11516 -0.00114 0.00000 -0.00585 -0.00571 2.10944 A9 2.06809 0.00075 0.00000 0.01154 0.01172 2.07981 A10 1.72608 0.00250 0.00000 0.00554 0.00601 1.73209 A11 1.67481 -0.00793 0.00000 -0.03703 -0.03661 1.63820 A12 2.02642 0.00026 0.00000 -0.00333 -0.00350 2.02291 A13 1.66206 0.00572 0.00000 0.05617 0.05548 1.71754 A14 1.66382 -0.00675 0.00000 -0.03289 -0.03285 1.63097 A15 1.73394 0.00124 0.00000 -0.01160 -0.01126 1.72267 A16 2.08021 -0.00040 0.00000 -0.00827 -0.00762 2.07259 A17 2.11507 -0.00047 0.00000 -0.00012 -0.00036 2.11471 A18 2.01895 0.00065 0.00000 0.00271 0.00227 2.02121 A19 2.08699 0.00946 0.00000 0.01577 0.01535 2.10234 A20 2.06403 -0.00473 0.00000 -0.00118 -0.00113 2.06290 A21 2.07203 -0.00571 0.00000 -0.02393 -0.02396 2.04807 A22 2.06809 0.00075 0.00000 0.01154 0.01172 2.07981 A23 2.11516 -0.00114 0.00000 -0.00585 -0.00571 2.10944 A24 2.02642 0.00026 0.00000 -0.00333 -0.00350 2.02291 A25 1.66206 0.00572 0.00000 0.05616 0.05548 1.71754 A26 1.73394 0.00124 0.00000 -0.01160 -0.01126 1.72267 A27 1.66382 -0.00675 0.00000 -0.03289 -0.03285 1.63097 A28 1.67013 0.00541 0.00000 0.02433 0.02308 1.69321 A29 1.67481 -0.00793 0.00000 -0.03703 -0.03661 1.63820 A30 1.72608 0.00250 0.00000 0.00554 0.00601 1.73209 D1 -3.06478 -0.00581 0.00000 -0.04606 -0.04647 -3.11125 D2 0.44682 -0.00164 0.00000 -0.01335 -0.01335 0.43346 D3 -0.33041 -0.00629 0.00000 -0.06148 -0.06168 -0.39210 D4 -3.10200 -0.00212 0.00000 -0.02877 -0.02857 -3.13057 D5 -1.41274 0.01231 0.00000 0.07905 0.07904 -1.33371 D6 3.05520 0.00610 0.00000 0.05812 0.05837 3.11357 D7 0.33174 0.00637 0.00000 0.05239 0.05225 0.38399 D8 1.35716 0.00834 0.00000 0.05103 0.05093 1.40808 D9 -0.45809 0.00213 0.00000 0.03011 0.03026 -0.42783 D10 3.10164 0.00241 0.00000 0.02437 0.02413 3.12577 D11 0.00525 0.00065 0.00000 0.01327 0.01307 0.01832 D12 2.10007 0.00008 0.00000 0.00863 0.00805 2.10812 D13 -2.13838 -0.00059 0.00000 0.00157 0.00136 -2.13702 D14 2.14931 0.00137 0.00000 0.01453 0.01460 2.16391 D15 -2.03905 0.00081 0.00000 0.00989 0.00958 -2.02948 D16 0.00568 0.00013 0.00000 0.00283 0.00289 0.00857 D17 -2.08041 0.00031 0.00000 0.00363 0.00386 -2.07655 D18 0.01441 -0.00026 0.00000 -0.00100 -0.00116 0.01325 D19 2.05914 -0.00093 0.00000 -0.00807 -0.00785 2.05129 D20 1.39902 -0.01087 0.00000 -0.06855 -0.06931 1.32970 D21 -1.37257 -0.00670 0.00000 -0.03583 -0.03620 -1.40877 D22 -0.33041 -0.00629 0.00000 -0.06148 -0.06168 -0.39210 D23 -3.10200 -0.00212 0.00000 -0.02877 -0.02857 -3.13057 D24 -3.06478 -0.00581 0.00000 -0.04606 -0.04647 -3.11125 D25 0.44682 -0.00164 0.00000 -0.01334 -0.01335 0.43346 D26 0.33174 0.00637 0.00000 0.05239 0.05225 0.38399 D27 3.05520 0.00610 0.00000 0.05812 0.05837 3.11357 D28 3.10164 0.00241 0.00000 0.02437 0.02413 3.12577 D29 -0.45809 0.00213 0.00000 0.03011 0.03026 -0.42783 D30 1.39902 -0.01087 0.00000 -0.06854 -0.06931 1.32970 D31 -1.37257 -0.00670 0.00000 -0.03583 -0.03620 -1.40877 D32 0.00525 0.00065 0.00000 0.01327 0.01307 0.01832 D33 -2.08041 0.00031 0.00000 0.00364 0.00386 -2.07655 D34 2.14931 0.00137 0.00000 0.01453 0.01460 2.16391 D35 -2.13838 -0.00059 0.00000 0.00157 0.00136 -2.13702 D36 2.05914 -0.00093 0.00000 -0.00806 -0.00785 2.05129 D37 0.00568 0.00013 0.00000 0.00283 0.00289 0.00857 D38 2.10007 0.00008 0.00000 0.00864 0.00805 2.10812 D39 0.01441 -0.00026 0.00000 -0.00100 -0.00116 0.01325 D40 -2.03905 0.00081 0.00000 0.00990 0.00958 -2.02948 D41 -1.41274 0.01231 0.00000 0.07905 0.07904 -1.33371 D42 1.35716 0.00834 0.00000 0.05104 0.05093 1.40808 Item Value Threshold Converged? Maximum Force 0.012306 0.000450 NO RMS Force 0.004741 0.000300 NO Maximum Displacement 0.183733 0.001800 NO RMS Displacement 0.044169 0.001200 NO Predicted change in Energy=-8.942835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077777 -0.527504 0.200694 2 6 0 0.035118 0.302990 1.300983 3 6 0 1.202083 0.344346 2.025701 4 6 0 0.911506 -1.589687 3.123274 5 6 0 -0.295056 -1.962940 2.559367 6 6 0 -0.339676 -2.473526 1.284202 7 1 0 -0.973387 -0.548490 -0.389414 8 1 0 -0.869619 0.613696 1.800164 9 1 0 -1.198323 -1.517756 2.946909 10 1 0 0.547286 -2.910350 0.863814 11 1 0 -1.268631 -2.788924 0.849831 12 1 0 0.817855 -0.850637 -0.296899 13 1 0 1.305702 1.004800 2.864852 14 1 0 2.117908 0.027460 1.561924 15 1 0 1.817252 -2.019674 2.737394 16 1 0 0.962897 -1.215750 4.127424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383149 0.000000 3 C 2.393494 1.374312 0.000000 4 C 3.263187 2.769662 2.242673 0.000000 5 C 2.769662 2.612850 2.801748 1.383149 0.000000 6 C 2.242673 2.801748 3.296550 2.393494 1.374312 7 H 1.072747 2.144654 3.370847 4.120181 3.340077 8 H 2.118409 1.079014 2.101277 3.126967 2.746919 9 H 3.126967 2.746919 3.174586 2.118409 1.079014 10 H 2.551154 3.283136 3.517354 2.642341 2.117078 11 H 2.636956 3.385739 4.159865 3.370416 2.133684 12 H 1.074323 2.120556 2.640092 3.500364 3.260988 13 H 3.370416 2.133684 1.072898 2.636956 3.385739 14 H 2.642341 2.117078 1.074356 2.551154 3.283136 15 H 3.500364 3.260988 2.544313 1.074323 2.120556 16 H 4.120181 3.340077 2.628373 1.072747 2.144654 6 7 8 9 10 6 C 0.000000 7 H 2.628373 0.000000 8 H 3.174586 2.481067 0.000000 9 H 2.101277 3.481541 2.442571 0.000000 10 H 1.074356 3.075940 3.911939 3.053809 0.000000 11 H 1.072898 2.577294 3.555301 2.453273 1.820026 12 H 2.544313 1.818900 3.064231 3.877153 2.379681 13 H 4.159865 4.265818 2.453273 3.555301 4.461809 14 H 3.517354 3.700749 3.053809 3.911939 3.403665 15 H 2.640092 4.441731 3.877153 3.064231 2.432369 16 H 3.370847 4.959461 3.481541 2.481067 3.700749 11 12 13 14 15 11 H 0.000000 12 H 3.070077 0.000000 13 H 5.007978 3.698285 0.000000 14 H 4.461809 2.432369 1.820026 0.000000 15 H 3.698285 3.401819 3.070077 2.379681 0.000000 16 H 4.265818 4.441731 2.577294 3.075940 1.818900 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 -0.583942 1.523518 -0.188787 2 6 0 0.583942 1.168656 0.461767 3 6 0 1.574185 0.488622 -0.205846 4 6 0 0.583942 -1.523518 -0.188787 5 6 0 -0.583942 -1.168656 0.461767 6 6 0 -1.574185 -0.488622 -0.205846 7 1 0 -1.352521 2.078401 0.313386 8 1 0 0.562874 1.083841 1.537235 9 1 0 -0.562874 -1.083841 1.537235 10 1 0 -1.613630 -0.540769 -1.278210 11 1 0 -2.493165 -0.232568 0.285095 12 1 0 -0.575661 1.600534 -1.260313 13 1 0 2.493165 0.232568 0.285095 14 1 0 1.613630 0.540769 -1.278210 15 1 0 0.575661 -1.600534 -1.260313 16 1 0 1.352521 -2.078401 0.313386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5293808 3.7327794 2.4092768 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8833778534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.591916537 A.U. after 11 cycles Convg = 0.3049D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004697589 -0.001497522 0.009007011 2 6 0.006561577 0.001845508 -0.014032353 3 6 -0.003730735 -0.005759275 0.006870392 4 6 -0.007298144 0.006512697 -0.003123785 5 6 0.011345372 -0.009332044 0.005250010 6 6 -0.002900158 0.008531518 -0.003618316 7 1 -0.000684689 -0.000865800 0.001314842 8 1 0.002445079 0.007798363 -0.007071209 9 1 0.001303553 -0.009365591 0.005232718 10 1 -0.001105615 -0.001966484 0.000338125 11 1 -0.000035418 0.001856796 -0.000960476 12 1 -0.000569463 0.001536021 -0.001683539 13 1 -0.000445953 -0.001655544 0.001196561 14 1 0.000470710 0.002231925 -0.000026741 15 1 0.000024059 -0.001307998 0.001951029 16 1 -0.000682588 0.001437431 -0.000644270 ------------------------------------------------------------------- Cartesian Forces: Max 0.014032353 RMS 0.004907174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008596817 RMS 0.003203255 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.20443 -0.05659 0.00888 0.01163 0.01217 Eigenvalues --- 0.01785 0.02034 0.02096 0.02414 0.02622 Eigenvalues --- 0.02641 0.02647 0.02979 0.03597 0.05290 Eigenvalues --- 0.05596 0.05960 0.06109 0.06558 0.06969 Eigenvalues --- 0.07328 0.07805 0.08940 0.11244 0.12598 Eigenvalues --- 0.13434 0.14388 0.28320 0.31813 0.32577 Eigenvalues --- 0.35022 0.35143 0.35230 0.35430 0.35723 Eigenvalues --- 0.35766 0.35886 0.35935 0.38750 0.39719 Eigenvalues --- 0.44737 0.694331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23459 -0.00286 -0.00429 -0.23242 -0.00123 R6 R7 R8 R9 R10 1 0.56074 0.00234 0.00430 -0.23459 0.00429 R11 R12 R13 R14 R15 1 0.00286 0.23242 0.00123 -0.00430 -0.00234 R16 A1 A2 A3 A4 1 -0.56074 -0.02698 -0.02584 0.00856 0.00252 A5 A6 A7 A8 A9 1 -0.00275 0.00114 -0.09964 0.02966 0.02286 A10 A11 A12 A13 A14 1 0.00515 -0.00936 -0.01026 -0.09326 -0.01888 A15 A16 A17 A18 A19 1 0.00537 0.02584 0.02698 -0.00856 -0.00252 A20 A21 A22 A23 A24 1 0.00275 -0.00114 -0.02286 -0.02966 0.01026 A25 A26 A27 A28 A29 1 0.09326 -0.00537 0.01888 0.09964 0.00936 A30 D1 D2 D3 D4 1 -0.00515 0.10530 0.10256 -0.01171 -0.01444 D5 D6 D7 D8 D9 1 0.04910 0.09935 -0.01510 0.05093 0.10119 D10 D11 D12 D13 D14 1 -0.01326 -0.00160 0.00662 -0.00516 0.00340 D15 D16 D17 D18 D19 1 0.01162 -0.00016 -0.00833 -0.00012 -0.01190 D20 D21 D22 D23 D24 1 -0.05811 -0.05538 0.01171 0.01444 -0.10530 D25 D26 D27 D28 D29 1 -0.10256 0.01510 -0.09935 0.01326 -0.10119 D30 D31 D32 D33 D34 1 0.05811 0.05538 0.00160 0.00833 -0.00340 D35 D36 D37 D38 D39 1 0.00516 0.01190 0.00016 -0.00662 0.00012 D40 D41 D42 1 -0.01162 -0.04910 -0.05093 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05422 0.23459 0.00000 -0.20443 2 R2 0.00409 -0.00286 0.00000 -0.05659 3 R3 0.00300 -0.00429 0.01107 0.00888 4 R4 -0.05380 -0.23242 0.01256 0.01163 5 R5 0.00000 -0.00123 0.00000 0.01217 6 R6 0.57844 0.56074 0.00591 0.01785 7 R7 -0.00409 0.00234 0.00000 0.02034 8 R8 -0.00300 0.00430 0.00000 0.02096 9 R9 -0.05422 -0.23459 0.00000 0.02414 10 R10 -0.00300 0.00429 -0.00072 0.02622 11 R11 -0.00409 0.00286 0.00000 0.02641 12 R12 0.05380 0.23242 0.00145 0.02647 13 R13 0.00000 0.00123 0.00000 0.02979 14 R14 0.00300 -0.00430 -0.01122 0.03597 15 R15 0.00409 -0.00234 -0.00059 0.05290 16 R16 -0.57844 -0.56074 0.00000 0.05596 17 A1 -0.02743 -0.02698 0.00063 0.05960 18 A2 -0.00415 -0.02584 0.00000 0.06109 19 A3 -0.02469 0.00856 0.00132 0.06558 20 A4 -0.00021 0.00252 0.00000 0.06969 21 A5 -0.00858 -0.00275 0.00316 0.07328 22 A6 0.00882 0.00114 -0.00270 0.07805 23 A7 -0.10764 -0.09964 -0.00533 0.08940 24 A8 0.03967 0.02966 0.00000 0.11244 25 A9 0.01707 0.02286 0.00021 0.12598 26 A10 -0.04780 0.00515 0.00000 0.13434 27 A11 -0.01139 -0.00936 -0.00314 0.14388 28 A12 0.01059 -0.01026 0.00000 0.28320 29 A13 -0.11080 -0.09326 0.00000 0.31813 30 A14 0.00592 -0.01888 0.00232 0.32577 31 A15 -0.02942 0.00537 0.00018 0.35022 32 A16 0.00415 0.02584 0.00000 0.35143 33 A17 0.02743 0.02698 0.00000 0.35230 34 A18 0.02469 -0.00856 -0.00028 0.35430 35 A19 0.00021 -0.00252 -0.00113 0.35723 36 A20 0.00858 0.00275 0.00000 0.35766 37 A21 -0.00882 -0.00114 -0.00104 0.35886 38 A22 -0.01707 -0.02286 0.00000 0.35935 39 A23 -0.03967 -0.02966 0.00651 0.38750 40 A24 -0.01059 0.01026 0.00000 0.39719 41 A25 0.11080 0.09326 -0.00038 0.44737 42 A26 0.02942 -0.00537 0.01873 0.69433 43 A27 -0.00592 0.01888 0.000001000.00000 44 A28 0.10764 0.09964 0.000001000.00000 45 A29 0.01139 0.00936 0.000001000.00000 46 A30 0.04780 -0.00515 0.000001000.00000 47 D1 0.16154 0.10530 0.000001000.00000 48 D2 0.15949 0.10256 0.000001000.00000 49 D3 0.00447 -0.01171 0.000001000.00000 50 D4 0.00242 -0.01444 0.000001000.00000 51 D5 0.06079 0.04910 0.000001000.00000 52 D6 0.17692 0.09935 0.000001000.00000 53 D7 -0.01162 -0.01510 0.000001000.00000 54 D8 0.05894 0.05093 0.000001000.00000 55 D9 0.17508 0.10119 0.000001000.00000 56 D10 -0.01347 -0.01326 0.000001000.00000 57 D11 -0.00026 -0.00160 0.000001000.00000 58 D12 -0.01185 0.00662 0.000001000.00000 59 D13 0.01032 -0.00516 0.000001000.00000 60 D14 -0.00033 0.00340 0.000001000.00000 61 D15 -0.01192 0.01162 0.000001000.00000 62 D16 0.01025 -0.00016 0.000001000.00000 63 D17 0.00046 -0.00833 0.000001000.00000 64 D18 -0.01113 -0.00012 0.000001000.00000 65 D19 0.01104 -0.01190 0.000001000.00000 66 D20 -0.06059 -0.05811 0.000001000.00000 67 D21 -0.05854 -0.05538 0.000001000.00000 68 D22 -0.00447 0.01171 0.000001000.00000 69 D23 -0.00242 0.01444 0.000001000.00000 70 D24 -0.16154 -0.10530 0.000001000.00000 71 D25 -0.15949 -0.10256 0.000001000.00000 72 D26 0.01162 0.01510 0.000001000.00000 73 D27 -0.17692 -0.09935 0.000001000.00000 74 D28 0.01347 0.01326 0.000001000.00000 75 D29 -0.17508 -0.10119 0.000001000.00000 76 D30 0.06059 0.05811 0.000001000.00000 77 D31 0.05854 0.05538 0.000001000.00000 78 D32 0.00026 0.00160 0.000001000.00000 79 D33 -0.00046 0.00833 0.000001000.00000 80 D34 0.00033 -0.00340 0.000001000.00000 81 D35 -0.01032 0.00516 0.000001000.00000 82 D36 -0.01104 0.01190 0.000001000.00000 83 D37 -0.01025 0.00016 0.000001000.00000 84 D38 0.01185 -0.00662 0.000001000.00000 85 D39 0.01113 0.00012 0.000001000.00000 86 D40 0.01192 -0.01162 0.000001000.00000 87 D41 -0.06079 -0.04910 0.000001000.00000 88 D42 -0.05894 -0.05093 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.65928200D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04036932 RMS(Int)= 0.00095384 Iteration 2 RMS(Cart)= 0.00143539 RMS(Int)= 0.00020984 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00020984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61377 -0.00619 0.00000 -0.01703 -0.01717 2.59660 R2 2.02720 -0.00013 0.00000 0.00025 0.00025 2.02745 R3 2.03018 -0.00016 0.00000 -0.00041 -0.00041 2.02977 R4 2.59707 0.00191 0.00000 0.01854 0.01868 2.61576 R5 2.03904 -0.00308 0.00000 -0.00093 -0.00093 2.03811 R6 4.23804 0.00261 0.00000 -0.07486 -0.07486 4.16318 R7 2.02748 -0.00013 0.00000 -0.00039 -0.00039 2.02710 R8 2.03024 -0.00025 0.00000 -0.00053 -0.00052 2.02971 R9 2.61377 -0.00619 0.00000 -0.01703 -0.01717 2.59660 R10 2.03018 -0.00016 0.00000 -0.00041 -0.00041 2.02977 R11 2.02720 -0.00013 0.00000 0.00025 0.00025 2.02745 R12 2.59707 0.00191 0.00000 0.01854 0.01868 2.61576 R13 2.03904 -0.00308 0.00000 -0.00093 -0.00093 2.03811 R14 2.03024 -0.00025 0.00000 -0.00053 -0.00052 2.02971 R15 2.02748 -0.00013 0.00000 -0.00039 -0.00039 2.02710 R16 4.23804 0.00261 0.00000 -0.07486 -0.07486 4.16318 A1 2.11471 -0.00148 0.00000 -0.00891 -0.00903 2.10567 A2 2.07259 0.00087 0.00000 0.00515 0.00519 2.07778 A3 2.02121 0.00013 0.00000 -0.00301 -0.00299 2.01823 A4 2.10234 0.00418 0.00000 -0.00116 -0.00141 2.10093 A5 2.06290 -0.00322 0.00000 -0.01078 -0.01086 2.05203 A6 2.04807 -0.00150 0.00000 0.00324 0.00325 2.05131 A7 1.69321 0.00463 0.00000 0.05594 0.05571 1.74892 A8 2.10944 -0.00007 0.00000 -0.00053 -0.00089 2.10856 A9 2.07981 -0.00055 0.00000 -0.00640 -0.00600 2.07381 A10 1.73209 0.00057 0.00000 -0.00984 -0.00980 1.72229 A11 1.63820 -0.00411 0.00000 -0.02632 -0.02636 1.61184 A12 2.02291 0.00008 0.00000 -0.00199 -0.00231 2.02061 A13 1.71754 0.00257 0.00000 0.02254 0.02193 1.73946 A14 1.63097 -0.00456 0.00000 -0.02211 -0.02182 1.60915 A15 1.72267 0.00297 0.00000 0.01496 0.01517 1.73785 A16 2.07259 0.00087 0.00000 0.00515 0.00519 2.07778 A17 2.11471 -0.00148 0.00000 -0.00891 -0.00903 2.10567 A18 2.02121 0.00013 0.00000 -0.00301 -0.00299 2.01823 A19 2.10234 0.00418 0.00000 -0.00116 -0.00141 2.10093 A20 2.06290 -0.00322 0.00000 -0.01078 -0.01086 2.05203 A21 2.04807 -0.00150 0.00000 0.00324 0.00325 2.05131 A22 2.07981 -0.00055 0.00000 -0.00640 -0.00600 2.07381 A23 2.10944 -0.00007 0.00000 -0.00053 -0.00089 2.10856 A24 2.02291 0.00008 0.00000 -0.00199 -0.00231 2.02061 A25 1.71754 0.00257 0.00000 0.02254 0.02193 1.73946 A26 1.72267 0.00297 0.00000 0.01496 0.01517 1.73785 A27 1.63097 -0.00456 0.00000 -0.02211 -0.02182 1.60915 A28 1.69321 0.00463 0.00000 0.05594 0.05571 1.74892 A29 1.63820 -0.00411 0.00000 -0.02632 -0.02636 1.61184 A30 1.73209 0.00057 0.00000 -0.00984 -0.00980 1.72229 D1 -3.11125 -0.00375 0.00000 -0.04836 -0.04846 3.12347 D2 0.43346 -0.00185 0.00000 -0.02511 -0.02523 0.40824 D3 -0.39210 -0.00498 0.00000 -0.06718 -0.06704 -0.45914 D4 -3.13057 -0.00308 0.00000 -0.04393 -0.04380 3.10881 D5 -1.33371 0.00695 0.00000 0.06422 0.06469 -1.26902 D6 3.11357 0.00326 0.00000 0.03967 0.03984 -3.12977 D7 0.38399 0.00475 0.00000 0.06484 0.06497 0.44895 D8 1.40808 0.00466 0.00000 0.03803 0.03830 1.44639 D9 -0.42783 0.00098 0.00000 0.01348 0.01346 -0.41437 D10 3.12577 0.00246 0.00000 0.03865 0.03859 -3.11882 D11 0.01832 -0.00114 0.00000 -0.00925 -0.00907 0.00925 D12 2.10812 -0.00079 0.00000 -0.00504 -0.00513 2.10299 D13 -2.13702 -0.00114 0.00000 -0.01041 -0.01059 -2.14761 D14 2.16391 0.00019 0.00000 0.00302 0.00326 2.16717 D15 -2.02948 0.00055 0.00000 0.00723 0.00720 -2.02228 D16 0.00857 0.00019 0.00000 0.00186 0.00174 0.01031 D17 -2.07655 -0.00053 0.00000 -0.00630 -0.00585 -2.08240 D18 0.01325 -0.00018 0.00000 -0.00209 -0.00191 0.01134 D19 2.05129 -0.00053 0.00000 -0.00746 -0.00737 2.04392 D20 1.32970 -0.00860 0.00000 -0.07870 -0.07852 1.25118 D21 -1.40877 -0.00670 0.00000 -0.05545 -0.05528 -1.46405 D22 -0.39210 -0.00498 0.00000 -0.06717 -0.06704 -0.45914 D23 -3.13057 -0.00308 0.00000 -0.04393 -0.04380 3.10881 D24 -3.11125 -0.00375 0.00000 -0.04836 -0.04846 3.12347 D25 0.43346 -0.00185 0.00000 -0.02511 -0.02523 0.40824 D26 0.38399 0.00475 0.00000 0.06484 0.06497 0.44895 D27 3.11357 0.00326 0.00000 0.03967 0.03984 -3.12977 D28 3.12577 0.00246 0.00000 0.03865 0.03859 -3.11882 D29 -0.42783 0.00098 0.00000 0.01348 0.01346 -0.41437 D30 1.32970 -0.00860 0.00000 -0.07870 -0.07852 1.25118 D31 -1.40877 -0.00670 0.00000 -0.05545 -0.05528 -1.46405 D32 0.01832 -0.00114 0.00000 -0.00925 -0.00907 0.00925 D33 -2.07655 -0.00053 0.00000 -0.00630 -0.00585 -2.08240 D34 2.16391 0.00019 0.00000 0.00302 0.00326 2.16717 D35 -2.13702 -0.00114 0.00000 -0.01041 -0.01059 -2.14761 D36 2.05129 -0.00053 0.00000 -0.00746 -0.00737 2.04392 D37 0.00857 0.00019 0.00000 0.00186 0.00174 0.01031 D38 2.10812 -0.00079 0.00000 -0.00504 -0.00513 2.10299 D39 0.01325 -0.00018 0.00000 -0.00209 -0.00191 0.01134 D40 -2.02948 0.00055 0.00000 0.00723 0.00720 -2.02228 D41 -1.33371 0.00695 0.00000 0.06421 0.06469 -1.26902 D42 1.40808 0.00466 0.00000 0.03803 0.03830 1.44639 Item Value Threshold Converged? Maximum Force 0.008597 0.000450 NO RMS Force 0.003203 0.000300 NO Maximum Displacement 0.146936 0.001800 NO RMS Displacement 0.040266 0.001200 NO Predicted change in Energy=-5.992332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084335 -0.537093 0.197103 2 6 0 0.039407 0.319836 1.264065 3 6 0 1.188234 0.314864 2.036192 4 6 0 0.916951 -1.579632 3.127411 5 6 0 -0.277651 -1.988856 2.585645 6 6 0 -0.335251 -2.440105 1.278333 7 1 0 -0.979485 -0.548507 -0.394207 8 1 0 -0.867759 0.680637 1.722409 9 1 0 -1.183215 -1.591792 3.016342 10 1 0 0.549157 -2.859180 0.835790 11 1 0 -1.265906 -2.751063 0.844906 12 1 0 0.803181 -0.886892 -0.296521 13 1 0 1.287873 0.973253 2.877185 14 1 0 2.107873 -0.020296 1.593952 15 1 0 1.832347 -1.983595 2.736808 16 1 0 0.963710 -1.213524 4.134809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374062 0.000000 3 C 2.393222 1.384199 0.000000 4 C 3.267441 2.801807 2.203060 0.000000 5 C 2.801807 2.679022 2.785291 1.374062 0.000000 6 C 2.203060 2.785291 3.238088 2.393222 1.384199 7 H 1.072881 2.131203 3.369163 4.130556 3.383297 8 H 2.103136 1.078521 2.111718 3.204378 2.866984 9 H 3.204378 2.866984 3.196842 2.103136 1.078521 10 H 2.490245 3.247985 3.453106 2.650291 2.122043 11 H 2.591799 3.363028 4.103885 3.368522 2.141910 12 H 1.074108 2.115412 2.652175 3.495160 3.269465 13 H 3.368522 2.141910 1.072694 2.591799 3.363028 14 H 2.650291 2.122043 1.074079 2.490245 3.247985 15 H 3.495160 3.269465 2.487702 1.074108 2.115412 16 H 4.130556 3.383297 2.605873 1.072881 2.131203 6 7 8 9 10 6 C 0.000000 7 H 2.605873 0.000000 8 H 3.196842 2.450172 0.000000 9 H 2.111718 3.572366 2.633953 0.000000 10 H 1.074079 3.031312 3.914594 3.059770 0.000000 11 H 1.072694 2.543363 3.564421 2.462901 1.818303 12 H 2.487702 1.817126 3.053729 3.926539 2.288357 13 H 4.103885 4.261300 2.462901 3.564421 4.404604 14 H 3.453106 3.709928 3.059770 3.914594 3.326209 15 H 2.652175 4.446250 3.926539 3.053729 2.455015 16 H 3.369163 4.972952 3.572366 2.450172 3.709928 11 12 13 14 15 11 H 0.000000 12 H 3.009835 0.000000 13 H 4.952018 3.710455 0.000000 14 H 4.404604 2.455015 1.818303 0.000000 15 H 3.710455 3.385709 3.009835 2.288357 0.000000 16 H 4.261300 4.446250 2.543363 3.031312 1.817126 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 -0.587262 1.524522 -0.186682 2 6 0 0.587262 1.203916 0.450305 3 6 0 1.553740 0.455187 -0.198797 4 6 0 0.587262 -1.524522 -0.186682 5 6 0 -0.587262 -1.203916 0.450305 6 6 0 -1.553740 -0.455187 -0.198797 7 1 0 -1.346258 2.090491 0.317973 8 1 0 0.580554 1.182110 1.528584 9 1 0 -0.580554 -1.182110 1.528584 10 1 0 -1.592744 -0.478627 -1.271912 11 1 0 -2.468573 -0.191745 0.295522 12 1 0 -0.599792 1.583037 -1.259121 13 1 0 2.468573 0.191745 0.295522 14 1 0 1.592744 0.478627 -1.271912 15 1 0 0.599792 -1.583037 -1.259121 16 1 0 1.346258 -2.090491 0.317973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5425461 3.7484467 2.4100350 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 229.1115183824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.597215052 A.U. after 11 cycles Convg = 0.3671D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004017545 -0.006430156 0.001454547 2 6 0.010654696 0.001960711 0.002795919 3 6 -0.007794803 -0.003050245 0.002552434 4 6 0.001131143 0.007636903 -0.000038931 5 6 0.001305412 -0.006960992 -0.008661674 6 6 -0.003186955 0.007641497 0.002833495 7 1 -0.000377112 -0.000831558 0.000374939 8 1 0.002898935 0.006802969 -0.004797338 9 1 0.000503212 -0.008225338 0.003128778 10 1 -0.000999758 -0.002549714 0.000541392 11 1 -0.000239041 0.000287754 0.000090140 12 1 -0.000404302 0.001736593 -0.001813078 13 1 -0.000331222 -0.000049338 0.000189541 14 1 0.000718132 0.002667456 -0.000403271 15 1 0.000063568 -0.001594139 0.001980189 16 1 0.000075640 0.000957597 -0.000227084 ------------------------------------------------------------------- Cartesian Forces: Max 0.010654696 RMS 0.003842994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005402664 RMS 0.002247495 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.20417 -0.05552 0.00953 0.01094 0.01214 Eigenvalues --- 0.01704 0.02021 0.02088 0.02403 0.02606 Eigenvalues --- 0.02622 0.02632 0.02968 0.03764 0.05284 Eigenvalues --- 0.05557 0.05934 0.06099 0.06649 0.06927 Eigenvalues --- 0.07337 0.08224 0.08664 0.11136 0.12696 Eigenvalues --- 0.13296 0.14176 0.28196 0.31807 0.32464 Eigenvalues --- 0.35022 0.35142 0.35228 0.35425 0.35731 Eigenvalues --- 0.35765 0.35884 0.35933 0.39327 0.39671 Eigenvalues --- 0.44668 0.684231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23344 -0.00286 -0.00428 -0.23297 -0.00119 R6 R7 R8 R9 R10 1 0.56354 0.00234 0.00427 -0.23344 0.00428 R11 R12 R13 R14 R15 1 0.00286 0.23297 0.00119 -0.00427 -0.00234 R16 A1 A2 A3 A4 1 -0.56354 -0.02813 -0.02547 0.00779 0.00154 A5 A6 A7 A8 A9 1 -0.00166 0.00084 -0.09870 0.03085 0.02369 A10 A11 A12 A13 A14 1 0.00344 -0.00950 -0.00958 -0.08945 -0.01844 A15 A16 A17 A18 A19 1 0.00183 0.02547 0.02813 -0.00779 -0.00154 A20 A21 A22 A23 A24 1 0.00166 -0.00084 -0.02369 -0.03085 0.00958 A25 A26 A27 A28 A29 1 0.08945 -0.00183 0.01844 0.09870 0.00950 A30 D1 D2 D3 D4 1 -0.00344 0.10309 0.10107 -0.01226 -0.01428 D5 D6 D7 D8 D9 1 0.04742 0.09866 -0.01501 0.04884 0.10009 D10 D11 D12 D13 D14 1 -0.01358 -0.00174 0.00757 -0.00399 0.00214 D15 D16 D17 D18 D19 1 0.01146 -0.00010 -0.00901 0.00030 -0.01126 D20 D21 D22 D23 D24 1 -0.05528 -0.05326 0.01226 0.01428 -0.10309 D25 D26 D27 D28 D29 1 -0.10107 0.01501 -0.09866 0.01358 -0.10009 D30 D31 D32 D33 D34 1 0.05528 0.05326 0.00174 0.00901 -0.00214 D35 D36 D37 D38 D39 1 0.00399 0.01126 0.00010 -0.00757 -0.00030 D40 D41 D42 1 -0.01146 -0.04742 -0.04884 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05314 0.23344 0.00000 -0.20417 2 R2 0.00409 -0.00286 0.00000 -0.05552 3 R3 0.00300 -0.00428 0.00876 0.00953 4 R4 -0.05446 -0.23297 0.01019 0.01094 5 R5 0.00000 -0.00119 0.00000 0.01214 6 R6 0.57953 0.56354 0.00136 0.01704 7 R7 -0.00409 0.00234 0.00000 0.02021 8 R8 -0.00300 0.00427 0.00000 0.02088 9 R9 -0.05314 -0.23344 0.00000 0.02403 10 R10 -0.00300 0.00428 0.00056 0.02606 11 R11 -0.00409 0.00286 0.00000 0.02622 12 R12 0.05446 0.23297 -0.00058 0.02632 13 R13 0.00000 0.00119 0.00000 0.02968 14 R14 0.00300 -0.00427 -0.00645 0.03764 15 R15 0.00409 -0.00234 0.00040 0.05284 16 R16 -0.57953 -0.56354 0.00000 0.05557 17 A1 -0.02978 -0.02813 0.00034 0.05934 18 A2 -0.00388 -0.02547 0.00000 0.06099 19 A3 -0.02494 0.00779 0.00047 0.06649 20 A4 -0.00167 0.00154 0.00000 0.06927 21 A5 -0.00734 -0.00166 0.00120 0.07337 22 A6 0.00881 0.00084 -0.00114 0.08224 23 A7 -0.10927 -0.09870 -0.00268 0.08664 24 A8 0.04329 0.03085 0.00000 0.11136 25 A9 0.01832 0.02369 0.00297 0.12696 26 A10 -0.04770 0.00344 0.00000 0.13296 27 A11 -0.01105 -0.00950 0.00119 0.14176 28 A12 0.01032 -0.00958 0.00000 0.28196 29 A13 -0.10925 -0.08945 0.00000 0.31807 30 A14 0.00655 -0.01844 0.00134 0.32464 31 A15 -0.03130 0.00183 -0.00016 0.35022 32 A16 0.00388 0.02547 0.00000 0.35142 33 A17 0.02978 0.02813 0.00000 0.35228 34 A18 0.02494 -0.00779 0.00002 0.35425 35 A19 0.00167 -0.00154 0.00067 0.35731 36 A20 0.00734 0.00166 0.00000 0.35765 37 A21 -0.00881 -0.00084 -0.00057 0.35884 38 A22 -0.01832 -0.02369 0.00000 0.35933 39 A23 -0.04329 -0.03085 -0.00832 0.39327 40 A24 -0.01032 0.00958 0.00000 0.39671 41 A25 0.10925 0.08945 0.00281 0.44668 42 A26 0.03130 -0.00183 0.01093 0.68423 43 A27 -0.00655 0.01844 0.000001000.00000 44 A28 0.10927 0.09870 0.000001000.00000 45 A29 0.01105 0.00950 0.000001000.00000 46 A30 0.04770 -0.00344 0.000001000.00000 47 D1 0.16001 0.10309 0.000001000.00000 48 D2 0.15840 0.10107 0.000001000.00000 49 D3 0.00389 -0.01226 0.000001000.00000 50 D4 0.00227 -0.01428 0.000001000.00000 51 D5 0.06009 0.04742 0.000001000.00000 52 D6 0.17635 0.09866 0.000001000.00000 53 D7 -0.01172 -0.01501 0.000001000.00000 54 D8 0.05788 0.04884 0.000001000.00000 55 D9 0.17414 0.10009 0.000001000.00000 56 D10 -0.01393 -0.01358 0.000001000.00000 57 D11 -0.00052 -0.00174 0.000001000.00000 58 D12 -0.01067 0.00757 0.000001000.00000 59 D13 0.01221 -0.00399 0.000001000.00000 60 D14 -0.00291 0.00214 0.000001000.00000 61 D15 -0.01306 0.01146 0.000001000.00000 62 D16 0.00982 -0.00010 0.000001000.00000 63 D17 -0.00032 -0.00901 0.000001000.00000 64 D18 -0.01047 0.00030 0.000001000.00000 65 D19 0.01241 -0.01126 0.000001000.00000 66 D20 -0.05913 -0.05528 0.000001000.00000 67 D21 -0.05752 -0.05326 0.000001000.00000 68 D22 -0.00389 0.01226 0.000001000.00000 69 D23 -0.00227 0.01428 0.000001000.00000 70 D24 -0.16001 -0.10309 0.000001000.00000 71 D25 -0.15840 -0.10107 0.000001000.00000 72 D26 0.01172 0.01501 0.000001000.00000 73 D27 -0.17635 -0.09866 0.000001000.00000 74 D28 0.01393 0.01358 0.000001000.00000 75 D29 -0.17414 -0.10009 0.000001000.00000 76 D30 0.05913 0.05528 0.000001000.00000 77 D31 0.05752 0.05326 0.000001000.00000 78 D32 0.00052 0.00174 0.000001000.00000 79 D33 0.00032 0.00901 0.000001000.00000 80 D34 0.00291 -0.00214 0.000001000.00000 81 D35 -0.01221 0.00399 0.000001000.00000 82 D36 -0.01241 0.01126 0.000001000.00000 83 D37 -0.00982 0.00010 0.000001000.00000 84 D38 0.01067 -0.00757 0.000001000.00000 85 D39 0.01047 -0.00030 0.000001000.00000 86 D40 0.01306 -0.01146 0.000001000.00000 87 D41 -0.06009 -0.04742 0.000001000.00000 88 D42 -0.05788 -0.04884 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.55169274D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02762606 RMS(Int)= 0.00048561 Iteration 2 RMS(Cart)= 0.00063047 RMS(Int)= 0.00017219 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00017219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59660 0.00447 0.00000 0.02026 0.02040 2.61700 R2 2.02745 0.00012 0.00000 0.00016 0.00016 2.02761 R3 2.02977 -0.00007 0.00000 0.00005 0.00005 2.02982 R4 2.61576 -0.00502 0.00000 -0.01623 -0.01637 2.59939 R5 2.03811 -0.00220 0.00000 -0.00125 -0.00125 2.03686 R6 4.16318 0.00120 0.00000 -0.04740 -0.04740 4.11578 R7 2.02710 0.00009 0.00000 0.00083 0.00083 2.02793 R8 2.02971 -0.00005 0.00000 0.00006 0.00007 2.02978 R9 2.59660 0.00447 0.00000 0.02026 0.02040 2.61700 R10 2.02977 -0.00007 0.00000 0.00005 0.00005 2.02982 R11 2.02745 0.00012 0.00000 0.00016 0.00016 2.02761 R12 2.61576 -0.00502 0.00000 -0.01623 -0.01637 2.59939 R13 2.03811 -0.00220 0.00000 -0.00125 -0.00125 2.03686 R14 2.02971 -0.00005 0.00000 0.00006 0.00007 2.02978 R15 2.02710 0.00009 0.00000 0.00083 0.00083 2.02793 R16 4.16318 0.00120 0.00000 -0.04740 -0.04740 4.11578 A1 2.10567 -0.00004 0.00000 -0.00355 -0.00389 2.10178 A2 2.07778 -0.00032 0.00000 -0.00631 -0.00628 2.07150 A3 2.01823 -0.00021 0.00000 -0.00223 -0.00235 2.01588 A4 2.10093 0.00402 0.00000 0.00895 0.00876 2.10969 A5 2.05203 -0.00201 0.00000 -0.00417 -0.00403 2.04801 A6 2.05131 -0.00194 0.00000 -0.00631 -0.00631 2.04500 A7 1.74892 0.00115 0.00000 0.00863 0.00802 1.75695 A8 2.10856 -0.00098 0.00000 -0.00575 -0.00572 2.10284 A9 2.07381 0.00046 0.00000 0.00292 0.00282 2.07663 A10 1.72229 0.00269 0.00000 0.01647 0.01665 1.73894 A11 1.61184 -0.00224 0.00000 -0.00661 -0.00632 1.60553 A12 2.02061 -0.00019 0.00000 -0.00517 -0.00522 2.01538 A13 1.73946 0.00200 0.00000 0.03668 0.03646 1.77593 A14 1.60915 -0.00148 0.00000 -0.00786 -0.00789 1.60127 A15 1.73785 0.00068 0.00000 -0.00210 -0.00188 1.73597 A16 2.07778 -0.00032 0.00000 -0.00631 -0.00628 2.07150 A17 2.10567 -0.00004 0.00000 -0.00355 -0.00389 2.10178 A18 2.01823 -0.00021 0.00000 -0.00223 -0.00235 2.01588 A19 2.10093 0.00402 0.00000 0.00896 0.00876 2.10969 A20 2.05203 -0.00201 0.00000 -0.00417 -0.00403 2.04801 A21 2.05131 -0.00194 0.00000 -0.00631 -0.00631 2.04500 A22 2.07381 0.00046 0.00000 0.00291 0.00282 2.07663 A23 2.10856 -0.00098 0.00000 -0.00575 -0.00572 2.10284 A24 2.02061 -0.00019 0.00000 -0.00517 -0.00522 2.01538 A25 1.73946 0.00200 0.00000 0.03668 0.03646 1.77593 A26 1.73785 0.00068 0.00000 -0.00210 -0.00188 1.73597 A27 1.60915 -0.00148 0.00000 -0.00786 -0.00789 1.60127 A28 1.74892 0.00115 0.00000 0.00863 0.00802 1.75695 A29 1.61184 -0.00224 0.00000 -0.00661 -0.00632 1.60553 A30 1.72229 0.00269 0.00000 0.01647 0.01665 1.73894 D1 3.12347 -0.00138 0.00000 -0.01889 -0.01911 3.10436 D2 0.40824 -0.00105 0.00000 -0.01334 -0.01344 0.39480 D3 -0.45914 -0.00291 0.00000 -0.05042 -0.05049 -0.50962 D4 3.10881 -0.00258 0.00000 -0.04487 -0.04481 3.06400 D5 -1.26902 0.00540 0.00000 0.05266 0.05258 -1.21644 D6 -3.12977 0.00170 0.00000 0.02883 0.02895 -3.10082 D7 0.44895 0.00357 0.00000 0.05072 0.05062 0.49957 D8 1.44639 0.00505 0.00000 0.04761 0.04744 1.49383 D9 -0.41437 0.00135 0.00000 0.02378 0.02382 -0.39055 D10 -3.11882 0.00322 0.00000 0.04567 0.04548 -3.07334 D11 0.00925 0.00061 0.00000 0.00771 0.00752 0.01678 D12 2.10299 0.00024 0.00000 0.00475 0.00460 2.10758 D13 -2.14761 -0.00019 0.00000 0.00057 0.00035 -2.14725 D14 2.16717 0.00077 0.00000 0.00946 0.00945 2.17662 D15 -2.02228 0.00040 0.00000 0.00650 0.00652 -2.01576 D16 0.01031 -0.00003 0.00000 0.00232 0.00228 0.01259 D17 -2.08240 0.00048 0.00000 0.00494 0.00490 -2.07750 D18 0.01134 0.00011 0.00000 0.00198 0.00197 0.01331 D19 2.04392 -0.00033 0.00000 -0.00220 -0.00227 2.04166 D20 1.25118 -0.00355 0.00000 -0.03975 -0.04013 1.21106 D21 -1.46405 -0.00322 0.00000 -0.03420 -0.03445 -1.49850 D22 -0.45914 -0.00291 0.00000 -0.05042 -0.05049 -0.50962 D23 3.10881 -0.00258 0.00000 -0.04487 -0.04481 3.06400 D24 3.12347 -0.00138 0.00000 -0.01889 -0.01911 3.10436 D25 0.40824 -0.00105 0.00000 -0.01334 -0.01344 0.39480 D26 0.44895 0.00357 0.00000 0.05072 0.05062 0.49957 D27 -3.12977 0.00170 0.00000 0.02883 0.02895 -3.10082 D28 -3.11882 0.00322 0.00000 0.04567 0.04548 -3.07334 D29 -0.41437 0.00135 0.00000 0.02378 0.02382 -0.39055 D30 1.25118 -0.00355 0.00000 -0.03975 -0.04013 1.21106 D31 -1.46405 -0.00322 0.00000 -0.03420 -0.03445 -1.49850 D32 0.00925 0.00061 0.00000 0.00770 0.00752 0.01678 D33 -2.08240 0.00048 0.00000 0.00494 0.00490 -2.07750 D34 2.16717 0.00077 0.00000 0.00946 0.00945 2.17662 D35 -2.14761 -0.00019 0.00000 0.00057 0.00035 -2.14725 D36 2.04392 -0.00033 0.00000 -0.00220 -0.00227 2.04166 D37 0.01031 -0.00003 0.00000 0.00232 0.00228 0.01259 D38 2.10299 0.00024 0.00000 0.00475 0.00460 2.10758 D39 0.01134 0.00011 0.00000 0.00198 0.00197 0.01331 D40 -2.02228 0.00040 0.00000 0.00650 0.00652 -2.01576 D41 -1.26902 0.00540 0.00000 0.05266 0.05258 -1.21644 D42 1.44639 0.00505 0.00000 0.04761 0.04744 1.49383 Item Value Threshold Converged? Maximum Force 0.005403 0.000450 NO RMS Force 0.002247 0.000300 NO Maximum Displacement 0.134814 0.001800 NO RMS Displacement 0.027641 0.001200 NO Predicted change in Energy=-3.190616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088089 -0.554588 0.213780 2 6 0 0.063278 0.336528 1.262983 3 6 0 1.193450 0.318619 2.046879 4 6 0 0.914177 -1.559408 3.113936 5 6 0 -0.276901 -2.015842 2.574652 6 6 0 -0.342721 -2.442918 1.268751 7 1 0 -0.987259 -0.556928 -0.371657 8 1 0 -0.834017 0.741140 1.702229 9 1 0 -1.191034 -1.663132 3.023809 10 1 0 0.535969 -2.859347 0.812450 11 1 0 -1.276727 -2.760199 0.846160 12 1 0 0.790896 -0.915290 -0.287258 13 1 0 1.287932 0.986889 2.881210 14 1 0 2.118699 -0.019141 1.618450 15 1 0 1.837630 -1.952269 2.730979 16 1 0 0.949846 -1.196055 4.122872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384855 0.000000 3 C 2.401059 1.375538 0.000000 4 C 3.228793 2.782918 2.177979 0.000000 5 C 2.782918 2.714746 2.808948 1.384855 0.000000 6 C 2.177979 2.808948 3.254442 2.401059 1.375538 7 H 1.072963 2.138677 3.372150 4.095093 3.363596 8 H 2.109691 1.077861 2.099507 3.215839 2.944902 9 H 3.215839 2.944902 3.250769 2.109691 1.077861 10 H 2.461661 3.261907 3.472113 2.670153 2.116038 11 H 2.584083 3.399864 4.125849 3.374132 2.131058 12 H 1.074133 2.121255 2.670726 3.463842 3.246835 13 H 3.374132 2.131058 1.073135 2.584083 3.399864 14 H 2.670153 2.116038 1.074113 2.461661 3.261907 15 H 3.463842 3.246835 2.457620 1.074133 2.121255 16 H 4.095093 3.363596 2.581342 1.072963 2.138677 6 7 8 9 10 6 C 0.000000 7 H 2.581342 0.000000 8 H 3.250769 2.451422 0.000000 9 H 2.099507 3.576926 2.766687 0.000000 10 H 1.074113 3.003909 3.953742 3.050177 0.000000 11 H 1.073135 2.534023 3.631559 2.439889 1.815718 12 H 2.457620 1.815870 3.056494 3.930709 2.248044 13 H 4.125849 4.259227 2.439889 3.631559 4.431563 14 H 3.472113 3.727831 3.050177 3.953742 3.349842 15 H 2.670726 4.421915 3.930709 3.056494 2.489551 16 H 3.372150 4.935753 3.576926 2.451422 3.727831 11 12 13 14 15 11 H 0.000000 12 H 2.993892 0.000000 13 H 4.975900 3.728876 0.000000 14 H 4.431563 2.489551 1.815718 0.000000 15 H 3.728876 3.358680 2.993892 2.248044 0.000000 16 H 4.259227 4.421915 2.534023 3.003909 1.815870 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.603342 1.497416 0.180751 2 6 0 -0.603342 1.215911 -0.437708 3 6 0 -1.561280 0.458532 0.195409 4 6 0 -0.603342 -1.497416 0.180751 5 6 0 0.603342 -1.215911 -0.437708 6 6 0 1.561280 -0.458532 0.195409 7 1 0 1.358896 2.060052 -0.332892 8 1 0 -0.623657 1.234784 -1.515213 9 1 0 0.623657 -1.234784 -1.515213 10 1 0 1.607857 -0.469210 1.268459 11 1 0 2.478826 -0.212874 -0.303971 12 1 0 0.631949 1.555899 1.252909 13 1 0 -2.478826 0.212874 -0.303971 14 1 0 -1.607857 0.469210 1.268459 15 1 0 -0.631949 -1.555899 1.252909 16 1 0 -1.358896 -2.060052 -0.332892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366151 3.7619254 2.4035085 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 229.1075797791 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.599882818 A.U. after 12 cycles Convg = 0.7237D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001628350 0.000732243 0.005431698 2 6 -0.000974080 -0.005000549 -0.006575035 3 6 -0.000141949 -0.003721536 0.004717115 4 6 -0.004869698 0.001984460 -0.002244775 5 6 0.007108684 0.002435794 0.003566360 6 6 -0.001129174 0.004252968 -0.004093701 7 1 -0.000186898 0.000061139 0.000120468 8 1 0.001784311 0.005184817 -0.004301881 9 1 0.000655370 -0.006204799 0.003105356 10 1 -0.000791895 -0.002087286 0.000335301 11 1 -0.000052018 0.000253352 -0.000117666 12 1 -0.000347140 0.001463875 -0.001722662 13 1 -0.000089618 -0.000194137 0.000187131 14 1 0.000673634 0.002136728 -0.000277301 15 1 0.000185638 -0.001396354 0.001801870 16 1 -0.000196818 0.000099285 0.000067723 ------------------------------------------------------------------- Cartesian Forces: Max 0.007108684 RMS 0.002865245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004527978 RMS 0.001616359 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.20397 -0.05492 0.00808 0.01021 0.01213 Eigenvalues --- 0.01747 0.02021 0.02083 0.02395 0.02609 Eigenvalues --- 0.02613 0.02650 0.02961 0.03550 0.05266 Eigenvalues --- 0.05532 0.05915 0.06090 0.06628 0.06904 Eigenvalues --- 0.07308 0.08138 0.09102 0.11135 0.13139 Eigenvalues --- 0.13203 0.14323 0.28127 0.31804 0.32384 Eigenvalues --- 0.35022 0.35142 0.35227 0.35421 0.35742 Eigenvalues --- 0.35765 0.35883 0.35932 0.39661 0.40439 Eigenvalues --- 0.44588 0.678251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23385 -0.00287 -0.00426 -0.23209 -0.00122 R6 R7 R8 R9 R10 1 0.56552 0.00234 0.00426 -0.23385 0.00426 R11 R12 R13 R14 R15 1 0.00287 0.23209 0.00122 -0.00426 -0.00234 R16 A1 A2 A3 A4 1 -0.56552 -0.02954 -0.02683 0.00700 0.00268 A5 A6 A7 A8 A9 1 -0.00158 -0.00016 -0.09621 0.03193 0.02392 A10 A11 A12 A13 A14 1 0.00078 -0.00888 -0.00891 -0.08942 -0.01820 A15 A16 A17 A18 A19 1 0.00057 0.02683 0.02954 -0.00700 -0.00268 A20 A21 A22 A23 A24 1 0.00158 0.00016 -0.02392 -0.03193 0.00891 A25 A26 A27 A28 A29 1 0.08942 -0.00057 0.01820 0.09621 0.00888 A30 D1 D2 D3 D4 1 -0.00078 0.10231 0.10000 -0.01215 -0.01447 D5 D6 D7 D8 D9 1 0.04494 0.09699 -0.01550 0.04692 0.09896 D10 D11 D12 D13 D14 1 -0.01353 -0.00125 0.00799 -0.00274 0.00143 D15 D16 D17 D18 D19 1 0.01066 -0.00007 -0.00942 -0.00018 -0.01091 D20 D21 D22 D23 D24 1 -0.05371 -0.05139 0.01215 0.01447 -0.10231 D25 D26 D27 D28 D29 1 -0.10000 0.01550 -0.09699 0.01353 -0.09896 D30 D31 D32 D33 D34 1 0.05371 0.05139 0.00125 0.00942 -0.00143 D35 D36 D37 D38 D39 1 0.00274 0.01091 0.00007 -0.00799 0.00018 D40 D41 D42 1 -0.01066 -0.04494 -0.04692 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05376 0.23385 0.00000 -0.20397 2 R2 0.00409 -0.00287 0.00000 -0.05492 3 R3 0.00300 -0.00426 -0.01007 0.00808 4 R4 -0.05339 -0.23209 0.00203 0.01021 5 R5 0.00000 -0.00122 0.00000 0.01213 6 R6 0.58061 0.56552 -0.00168 0.01747 7 R7 -0.00409 0.00234 0.00000 0.02021 8 R8 -0.00300 0.00426 0.00000 0.02083 9 R9 -0.05376 -0.23385 0.00000 0.02395 10 R10 -0.00300 0.00426 -0.00055 0.02609 11 R11 -0.00409 0.00287 0.00000 0.02613 12 R12 0.05339 0.23209 0.00088 0.02650 13 R13 0.00000 0.00122 0.00000 0.02961 14 R14 0.00300 -0.00426 -0.00273 0.03550 15 R15 0.00409 -0.00234 0.00009 0.05266 16 R16 -0.58061 -0.56552 0.00000 0.05532 17 A1 -0.03246 -0.02954 0.00015 0.05915 18 A2 -0.00530 -0.02683 0.00000 0.06090 19 A3 -0.02554 0.00700 0.00015 0.06628 20 A4 -0.00032 0.00268 0.00000 0.06904 21 A5 -0.00729 -0.00158 0.00048 0.07308 22 A6 0.00763 -0.00016 -0.00063 0.08138 23 A7 -0.10808 -0.09621 0.00015 0.09102 24 A8 0.04544 0.03193 0.00000 0.11135 25 A9 0.01884 0.02392 -0.00139 0.13139 26 A10 -0.04969 0.00078 0.00000 0.13203 27 A11 -0.01035 -0.00888 0.00254 0.14323 28 A12 0.01109 -0.00891 0.00000 0.28127 29 A13 -0.11073 -0.08942 0.00000 0.31804 30 A14 0.00743 -0.01820 0.00069 0.32384 31 A15 -0.03133 0.00057 0.00006 0.35022 32 A16 0.00530 0.02683 0.00000 0.35142 33 A17 0.03246 0.02954 0.00000 0.35227 34 A18 0.02554 -0.00700 -0.00013 0.35421 35 A19 0.00032 -0.00268 -0.00067 0.35742 36 A20 0.00729 0.00158 0.00000 0.35765 37 A21 -0.00763 0.00016 -0.00025 0.35883 38 A22 -0.01884 -0.02392 0.00000 0.35932 39 A23 -0.04544 -0.03193 0.00000 0.39661 40 A24 -0.01109 0.00891 0.00718 0.40439 41 A25 0.11073 0.08942 0.00068 0.44588 42 A26 0.03133 -0.00057 0.00713 0.67825 43 A27 -0.00743 0.01820 0.000001000.00000 44 A28 0.10808 0.09621 0.000001000.00000 45 A29 0.01035 0.00888 0.000001000.00000 46 A30 0.04969 -0.00078 0.000001000.00000 47 D1 0.15945 0.10231 0.000001000.00000 48 D2 0.15757 0.10000 0.000001000.00000 49 D3 0.00363 -0.01215 0.000001000.00000 50 D4 0.00175 -0.01447 0.000001000.00000 51 D5 0.05817 0.04494 0.000001000.00000 52 D6 0.17480 0.09699 0.000001000.00000 53 D7 -0.01235 -0.01550 0.000001000.00000 54 D8 0.05651 0.04692 0.000001000.00000 55 D9 0.17314 0.09896 0.000001000.00000 56 D10 -0.01402 -0.01353 0.000001000.00000 57 D11 -0.00030 -0.00125 0.000001000.00000 58 D12 -0.01000 0.00799 0.000001000.00000 59 D13 0.01391 -0.00274 0.000001000.00000 60 D14 -0.00425 0.00143 0.000001000.00000 61 D15 -0.01395 0.01066 0.000001000.00000 62 D16 0.00997 -0.00007 0.000001000.00000 63 D17 -0.00114 -0.00942 0.000001000.00000 64 D18 -0.01084 -0.00018 0.000001000.00000 65 D19 0.01308 -0.01091 0.000001000.00000 66 D20 -0.05809 -0.05371 0.000001000.00000 67 D21 -0.05621 -0.05139 0.000001000.00000 68 D22 -0.00363 0.01215 0.000001000.00000 69 D23 -0.00175 0.01447 0.000001000.00000 70 D24 -0.15945 -0.10231 0.000001000.00000 71 D25 -0.15757 -0.10000 0.000001000.00000 72 D26 0.01235 0.01550 0.000001000.00000 73 D27 -0.17480 -0.09699 0.000001000.00000 74 D28 0.01402 0.01353 0.000001000.00000 75 D29 -0.17314 -0.09896 0.000001000.00000 76 D30 0.05809 0.05371 0.000001000.00000 77 D31 0.05621 0.05139 0.000001000.00000 78 D32 0.00030 0.00125 0.000001000.00000 79 D33 0.00114 0.00942 0.000001000.00000 80 D34 0.00425 -0.00143 0.000001000.00000 81 D35 -0.01391 0.00274 0.000001000.00000 82 D36 -0.01308 0.01091 0.000001000.00000 83 D37 -0.00997 0.00007 0.000001000.00000 84 D38 0.01000 -0.00799 0.000001000.00000 85 D39 0.01084 0.00018 0.000001000.00000 86 D40 0.01395 -0.01066 0.000001000.00000 87 D41 -0.05817 -0.04494 0.000001000.00000 88 D42 -0.05651 -0.04692 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.49185608D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02047161 RMS(Int)= 0.00026559 Iteration 2 RMS(Cart)= 0.00032518 RMS(Int)= 0.00008760 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61700 -0.00453 0.00000 -0.01482 -0.01490 2.60210 R2 2.02761 0.00009 0.00000 0.00066 0.00066 2.02827 R3 2.02982 0.00003 0.00000 -0.00011 -0.00011 2.02971 R4 2.59939 0.00374 0.00000 0.01636 0.01644 2.61583 R5 2.03686 -0.00129 0.00000 0.00002 0.00002 2.03689 R6 4.11578 0.00083 0.00000 -0.03531 -0.03531 4.08047 R7 2.02793 0.00002 0.00000 -0.00007 -0.00007 2.02786 R8 2.02978 0.00002 0.00000 -0.00001 -0.00001 2.02977 R9 2.61700 -0.00453 0.00000 -0.01482 -0.01490 2.60210 R10 2.02982 0.00003 0.00000 -0.00011 -0.00011 2.02971 R11 2.02761 0.00009 0.00000 0.00066 0.00066 2.02827 R12 2.59939 0.00374 0.00000 0.01636 0.01644 2.61583 R13 2.03686 -0.00129 0.00000 0.00002 0.00002 2.03689 R14 2.02978 0.00002 0.00000 -0.00001 -0.00001 2.02977 R15 2.02793 0.00002 0.00000 -0.00007 -0.00007 2.02786 R16 4.11578 0.00083 0.00000 -0.03531 -0.03531 4.08047 A1 2.10178 -0.00090 0.00000 -0.00453 -0.00449 2.09729 A2 2.07150 0.00067 0.00000 0.00294 0.00288 2.07437 A3 2.01588 -0.00028 0.00000 -0.00542 -0.00547 2.01040 A4 2.10969 0.00186 0.00000 0.00532 0.00523 2.11492 A5 2.04801 -0.00094 0.00000 -0.00032 -0.00034 2.04767 A6 2.04500 -0.00070 0.00000 -0.00356 -0.00349 2.04152 A7 1.75695 0.00183 0.00000 0.02636 0.02629 1.78324 A8 2.10284 -0.00003 0.00000 -0.00328 -0.00347 2.09938 A9 2.07663 -0.00044 0.00000 -0.00270 -0.00271 2.07392 A10 1.73894 0.00030 0.00000 -0.00186 -0.00175 1.73719 A11 1.60553 -0.00070 0.00000 -0.00416 -0.00422 1.60131 A12 2.01538 -0.00021 0.00000 -0.00356 -0.00362 2.01177 A13 1.77593 0.00004 0.00000 0.00294 0.00265 1.77858 A14 1.60127 -0.00117 0.00000 -0.00079 -0.00064 1.60063 A15 1.73597 0.00224 0.00000 0.01309 0.01316 1.74913 A16 2.07150 0.00067 0.00000 0.00294 0.00288 2.07437 A17 2.10178 -0.00090 0.00000 -0.00453 -0.00449 2.09729 A18 2.01588 -0.00028 0.00000 -0.00542 -0.00547 2.01040 A19 2.10969 0.00186 0.00000 0.00532 0.00523 2.11492 A20 2.04801 -0.00094 0.00000 -0.00032 -0.00034 2.04767 A21 2.04500 -0.00070 0.00000 -0.00356 -0.00349 2.04152 A22 2.07663 -0.00044 0.00000 -0.00270 -0.00271 2.07392 A23 2.10284 -0.00003 0.00000 -0.00328 -0.00347 2.09938 A24 2.01538 -0.00021 0.00000 -0.00356 -0.00362 2.01177 A25 1.77593 0.00004 0.00000 0.00294 0.00265 1.77858 A26 1.73597 0.00224 0.00000 0.01309 0.01316 1.74913 A27 1.60127 -0.00117 0.00000 -0.00080 -0.00064 1.60063 A28 1.75695 0.00183 0.00000 0.02636 0.02629 1.78324 A29 1.60553 -0.00070 0.00000 -0.00415 -0.00422 1.60131 A30 1.73894 0.00030 0.00000 -0.00186 -0.00175 1.73719 D1 3.10436 -0.00103 0.00000 -0.02066 -0.02070 3.08366 D2 0.39480 -0.00141 0.00000 -0.02338 -0.02339 0.37141 D3 -0.50962 -0.00228 0.00000 -0.03857 -0.03850 -0.54813 D4 3.06400 -0.00267 0.00000 -0.04129 -0.04119 3.02281 D5 -1.21644 0.00184 0.00000 0.02491 0.02510 -1.19135 D6 -3.10082 0.00024 0.00000 0.01054 0.01065 -3.09018 D7 0.49957 0.00197 0.00000 0.03478 0.03483 0.53440 D8 1.49383 0.00217 0.00000 0.02839 0.02852 1.52234 D9 -0.39055 0.00057 0.00000 0.01401 0.01407 -0.37649 D10 -3.07334 0.00230 0.00000 0.03826 0.03825 -3.03509 D11 0.01678 -0.00085 0.00000 -0.00448 -0.00438 0.01240 D12 2.10758 -0.00045 0.00000 -0.00119 -0.00116 2.10642 D13 -2.14725 -0.00071 0.00000 -0.00536 -0.00533 -2.15258 D14 2.17662 -0.00018 0.00000 0.00008 0.00018 2.17680 D15 -2.01576 0.00022 0.00000 0.00337 0.00340 -2.01236 D16 0.01259 -0.00004 0.00000 -0.00080 -0.00076 0.01183 D17 -2.07750 -0.00050 0.00000 -0.00464 -0.00458 -2.08208 D18 0.01331 -0.00010 0.00000 -0.00135 -0.00136 0.01195 D19 2.04166 -0.00035 0.00000 -0.00552 -0.00552 2.03613 D20 1.21106 -0.00344 0.00000 -0.03692 -0.03685 1.17420 D21 -1.49850 -0.00383 0.00000 -0.03964 -0.03954 -1.53804 D22 -0.50962 -0.00228 0.00000 -0.03857 -0.03850 -0.54813 D23 3.06400 -0.00267 0.00000 -0.04129 -0.04119 3.02281 D24 3.10436 -0.00103 0.00000 -0.02066 -0.02070 3.08366 D25 0.39480 -0.00141 0.00000 -0.02338 -0.02339 0.37141 D26 0.49957 0.00197 0.00000 0.03478 0.03483 0.53440 D27 -3.10082 0.00024 0.00000 0.01053 0.01065 -3.09018 D28 -3.07334 0.00230 0.00000 0.03826 0.03825 -3.03509 D29 -0.39055 0.00057 0.00000 0.01401 0.01407 -0.37649 D30 1.21106 -0.00344 0.00000 -0.03693 -0.03685 1.17420 D31 -1.49850 -0.00383 0.00000 -0.03964 -0.03954 -1.53804 D32 0.01678 -0.00085 0.00000 -0.00448 -0.00438 0.01240 D33 -2.07750 -0.00050 0.00000 -0.00464 -0.00458 -2.08208 D34 2.17662 -0.00018 0.00000 0.00007 0.00018 2.17680 D35 -2.14725 -0.00071 0.00000 -0.00536 -0.00533 -2.15258 D36 2.04166 -0.00035 0.00000 -0.00552 -0.00552 2.03613 D37 0.01259 -0.00004 0.00000 -0.00080 -0.00076 0.01183 D38 2.10758 -0.00045 0.00000 -0.00119 -0.00116 2.10642 D39 0.01331 -0.00010 0.00000 -0.00135 -0.00136 0.01195 D40 -2.01576 0.00022 0.00000 0.00337 0.00340 -2.01236 D41 -1.21644 0.00184 0.00000 0.02491 0.02510 -1.19135 D42 1.49383 0.00217 0.00000 0.02839 0.02852 1.52234 Item Value Threshold Converged? Maximum Force 0.004528 0.000450 NO RMS Force 0.001616 0.000300 NO Maximum Displacement 0.078794 0.001800 NO RMS Displacement 0.020478 0.001200 NO Predicted change in Energy=-1.812300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094292 -0.557580 0.207134 2 6 0 0.065140 0.336426 1.242213 3 6 0 1.186580 0.301470 2.052932 4 6 0 0.917989 -1.555416 3.121755 5 6 0 -0.261677 -2.022883 2.587042 6 6 0 -0.339622 -2.424192 1.264548 7 1 0 -0.994121 -0.550480 -0.377894 8 1 0 -0.827059 0.773232 1.660533 9 1 0 -1.178223 -1.703490 3.055809 10 1 0 0.533123 -2.841319 0.797609 11 1 0 -1.276993 -2.741613 0.849677 12 1 0 0.778480 -0.923130 -0.301080 13 1 0 1.274404 0.974070 2.884458 14 1 0 2.117159 -0.035336 1.635443 15 1 0 1.846712 -1.943036 2.746437 16 1 0 0.947524 -1.198664 4.133613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376973 0.000000 3 C 2.405322 1.384238 0.000000 4 C 3.242747 2.799838 2.159294 0.000000 5 C 2.799838 2.735271 2.790222 1.376973 0.000000 6 C 2.159294 2.790222 3.221813 2.405322 1.384238 7 H 1.073313 2.129175 3.374936 4.112615 3.390471 8 H 2.102470 1.077873 2.105061 3.256220 2.999389 9 H 3.256220 2.999389 3.258515 2.102470 1.077873 10 H 2.440856 3.242645 3.446733 2.683900 2.122172 11 H 2.565471 3.380788 4.096019 3.374514 2.136791 12 H 1.074076 2.115913 2.684691 3.483540 3.260772 13 H 3.374514 2.136791 1.073098 2.565471 3.380788 14 H 2.683900 2.122172 1.074110 2.440856 3.242645 15 H 3.483540 3.260772 2.440191 1.074076 2.115913 16 H 4.112615 3.390471 2.576195 1.073313 2.129175 6 7 8 9 10 6 C 0.000000 7 H 2.576195 0.000000 8 H 3.258515 2.436249 0.000000 9 H 2.105061 3.626795 2.864309 0.000000 10 H 1.074110 2.993699 3.957236 3.053331 0.000000 11 H 1.073098 2.527452 3.635116 2.440180 1.813608 12 H 2.440191 1.812977 3.050135 3.963125 2.224134 13 H 4.096019 4.255984 2.440180 3.635116 4.411534 14 H 3.446733 3.741519 3.053331 3.957236 3.329366 15 H 2.684691 4.446459 3.963125 3.050135 2.516020 16 H 3.374936 4.954172 3.626795 2.436249 3.741519 11 12 13 14 15 11 H 0.000000 12 H 2.975919 0.000000 13 H 4.945328 3.740717 0.000000 14 H 4.411534 2.516020 1.813608 0.000000 15 H 3.740717 3.386545 2.975919 2.224134 0.000000 16 H 4.255984 4.446459 2.527452 2.993699 1.812977 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.602239 1.505377 0.177916 2 6 0 -0.602239 1.227899 -0.428957 3 6 0 -1.551311 0.434113 0.191753 4 6 0 -0.602239 -1.505377 0.177916 5 6 0 0.602239 -1.227899 -0.428957 6 6 0 1.551311 -0.434113 0.191753 7 1 0 1.347647 2.078414 -0.339767 8 1 0 -0.638229 1.282080 -1.504866 9 1 0 0.638229 -1.282080 -1.504866 10 1 0 1.606603 -0.435886 1.264437 11 1 0 2.465488 -0.188249 -0.313590 12 1 0 0.640557 1.567437 1.249513 13 1 0 -2.465488 0.188249 -0.313590 14 1 0 -1.606603 0.435886 1.264437 15 1 0 -0.640557 -1.567437 1.249513 16 1 0 -1.347647 -2.078414 -0.339767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342405 3.7762618 2.4013744 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 229.1781095315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.601308956 A.U. after 10 cycles Convg = 0.6642D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001089875 -0.003392568 -0.000058375 2 6 0.004341578 0.000259169 0.005407571 3 6 -0.004077563 -0.001648028 -0.000187517 4 6 0.001594521 0.003181586 -0.000189125 5 6 -0.002107296 -0.001193277 -0.006503359 6 6 -0.000580855 0.003595619 0.002472207 7 1 -0.000142420 -0.000143329 0.000055311 8 1 0.001717278 0.003909803 -0.003242408 9 1 0.000646680 -0.004898126 0.002083021 10 1 -0.000534115 -0.001812283 0.000418433 11 1 -0.000217781 -0.000256558 0.000342684 12 1 -0.000180249 0.000921739 -0.001266082 13 1 -0.000175890 0.000421144 -0.000149611 14 1 0.000560040 0.001801444 -0.000431148 15 1 0.000258438 -0.000954429 0.001227735 16 1 -0.000012490 0.000208094 0.000020663 ------------------------------------------------------------------- Cartesian Forces: Max 0.006503359 RMS 0.002193645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003556780 RMS 0.001186810 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 11 12 13 Eigenvalues --- -0.20382 -0.05448 0.00817 0.01019 0.01212 Eigenvalues --- 0.01727 0.02016 0.02081 0.02390 0.02601 Eigenvalues --- 0.02610 0.02656 0.02957 0.03585 0.05260 Eigenvalues --- 0.05514 0.05899 0.06084 0.06626 0.06890 Eigenvalues --- 0.07326 0.08339 0.09089 0.11162 0.13136 Eigenvalues --- 0.13502 0.14678 0.28084 0.31802 0.32329 Eigenvalues --- 0.35022 0.35141 0.35226 0.35422 0.35749 Eigenvalues --- 0.35764 0.35883 0.35932 0.39653 0.41801 Eigenvalues --- 0.44557 0.674391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23313 -0.00286 -0.00426 -0.23247 -0.00120 R6 R7 R8 R9 R10 1 0.56679 0.00235 0.00425 -0.23313 0.00426 R11 R12 R13 R14 R15 1 0.00286 0.23247 0.00120 -0.00425 -0.00235 R16 A1 A2 A3 A4 1 -0.56679 -0.03025 -0.02712 0.00642 0.00171 A5 A6 A7 A8 A9 1 -0.00087 -0.00010 -0.09641 0.03300 0.02500 A10 A11 A12 A13 A14 1 0.00001 -0.00866 -0.00835 -0.08764 -0.01770 A15 A16 A17 A18 A19 1 -0.00124 0.02712 0.03025 -0.00642 -0.00171 A20 A21 A22 A23 A24 1 0.00087 0.00010 -0.02500 -0.03300 0.00835 A25 A26 A27 A28 A29 1 0.08764 0.00124 0.01770 0.09641 0.00866 A30 D1 D2 D3 D4 1 -0.00001 0.10105 0.09920 -0.01252 -0.01436 D5 D6 D7 D8 D9 1 0.04412 0.09659 -0.01545 0.04578 0.09824 D10 D11 D12 D13 D14 1 -0.01379 -0.00145 0.00830 -0.00222 0.00065 D15 D16 D17 D18 D19 1 0.01040 -0.00012 -0.00962 0.00013 -0.01039 D20 D21 D22 D23 D24 1 -0.05196 -0.05011 0.01252 0.01436 -0.10105 D25 D26 D27 D28 D29 1 -0.09920 0.01545 -0.09659 0.01379 -0.09824 D30 D31 D32 D33 D34 1 0.05196 0.05011 0.00145 0.00962 -0.00065 D35 D36 D37 D38 D39 1 0.00222 0.01039 0.00012 -0.00830 -0.00013 D40 D41 D42 1 -0.01040 -0.04412 -0.04578 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05300 0.23313 0.00000 -0.20382 2 R2 0.00409 -0.00286 0.00000 -0.05448 3 R3 0.00300 -0.00426 0.00730 0.00817 4 R4 -0.05380 -0.23247 -0.00126 0.01019 5 R5 0.00000 -0.00120 0.00000 0.01212 6 R6 0.58132 0.56679 0.00038 0.01727 7 R7 -0.00409 0.00235 0.00000 0.02016 8 R8 -0.00300 0.00425 0.00000 0.02081 9 R9 -0.05300 -0.23313 0.00000 0.02390 10 R10 -0.00300 0.00426 0.00023 0.02601 11 R11 -0.00409 0.00286 0.00000 0.02610 12 R12 0.05380 0.23247 -0.00039 0.02656 13 R13 0.00000 0.00120 0.00000 0.02957 14 R14 0.00300 -0.00425 -0.00148 0.03585 15 R15 0.00409 -0.00235 0.00002 0.05260 16 R16 -0.58132 -0.56679 0.00000 0.05514 17 A1 -0.03367 -0.03025 0.00007 0.05899 18 A2 -0.00581 -0.02712 0.00000 0.06084 19 A3 -0.02597 0.00642 0.00003 0.06626 20 A4 -0.00161 0.00171 0.00000 0.06890 21 A5 -0.00635 -0.00087 0.00001 0.07326 22 A6 0.00781 -0.00010 0.00041 0.08339 23 A7 -0.10932 -0.09641 -0.00027 0.09089 24 A8 0.04782 0.03300 0.00000 0.11162 25 A9 0.02032 0.02500 0.00000 0.13136 26 A10 -0.04991 0.00001 -0.00180 0.13502 27 A11 -0.00985 -0.00866 -0.00202 0.14678 28 A12 0.01161 -0.00835 0.00000 0.28084 29 A13 -0.10977 -0.08764 0.00000 0.31802 30 A14 0.00801 -0.01770 0.00013 0.32329 31 A15 -0.03262 -0.00124 0.00001 0.35022 32 A16 0.00581 0.02712 0.00000 0.35141 33 A17 0.03367 0.03025 0.00000 0.35226 34 A18 0.02597 -0.00642 0.00024 0.35422 35 A19 0.00161 -0.00171 0.00035 0.35749 36 A20 0.00635 0.00087 0.00000 0.35764 37 A21 -0.00781 0.00010 -0.00005 0.35883 38 A22 -0.02032 -0.02500 0.00000 0.35932 39 A23 -0.04782 -0.03300 0.00000 0.39653 40 A24 -0.01161 0.00835 -0.00623 0.41801 41 A25 0.10977 0.08764 0.00153 0.44557 42 A26 0.03262 0.00124 0.00418 0.67439 43 A27 -0.00801 0.01770 0.000001000.00000 44 A28 0.10932 0.09641 0.000001000.00000 45 A29 0.00985 0.00866 0.000001000.00000 46 A30 0.04991 -0.00001 0.000001000.00000 47 D1 0.15840 0.10105 0.000001000.00000 48 D2 0.15691 0.09920 0.000001000.00000 49 D3 0.00324 -0.01252 0.000001000.00000 50 D4 0.00175 -0.01436 0.000001000.00000 51 D5 0.05755 0.04412 0.000001000.00000 52 D6 0.17422 0.09659 0.000001000.00000 53 D7 -0.01248 -0.01545 0.000001000.00000 54 D8 0.05573 0.04578 0.000001000.00000 55 D9 0.17239 0.09824 0.000001000.00000 56 D10 -0.01430 -0.01379 0.000001000.00000 57 D11 -0.00054 -0.00145 0.000001000.00000 58 D12 -0.00958 0.00830 0.000001000.00000 59 D13 0.01477 -0.00222 0.000001000.00000 60 D14 -0.00557 0.00065 0.000001000.00000 61 D15 -0.01462 0.01040 0.000001000.00000 62 D16 0.00973 -0.00012 0.000001000.00000 63 D17 -0.00149 -0.00962 0.000001000.00000 64 D18 -0.01053 0.00013 0.000001000.00000 65 D19 0.01382 -0.01039 0.000001000.00000 66 D20 -0.05679 -0.05196 0.000001000.00000 67 D21 -0.05530 -0.05011 0.000001000.00000 68 D22 -0.00324 0.01252 0.000001000.00000 69 D23 -0.00175 0.01436 0.000001000.00000 70 D24 -0.15840 -0.10105 0.000001000.00000 71 D25 -0.15691 -0.09920 0.000001000.00000 72 D26 0.01248 0.01545 0.000001000.00000 73 D27 -0.17422 -0.09659 0.000001000.00000 74 D28 0.01430 0.01379 0.000001000.00000 75 D29 -0.17239 -0.09824 0.000001000.00000 76 D30 0.05679 0.05196 0.000001000.00000 77 D31 0.05530 0.05011 0.000001000.00000 78 D32 0.00054 0.00145 0.000001000.00000 79 D33 0.00149 0.00962 0.000001000.00000 80 D34 0.00557 -0.00065 0.000001000.00000 81 D35 -0.01477 0.00222 0.000001000.00000 82 D36 -0.01382 0.01039 0.000001000.00000 83 D37 -0.00973 0.00012 0.000001000.00000 84 D38 0.00958 -0.00830 0.000001000.00000 85 D39 0.01053 -0.00013 0.000001000.00000 86 D40 0.01462 -0.01040 0.000001000.00000 87 D41 -0.05755 -0.04412 0.000001000.00000 88 D42 -0.05573 -0.04578 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.44802837D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01432304 RMS(Int)= 0.00014951 Iteration 2 RMS(Cart)= 0.00017792 RMS(Int)= 0.00003687 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60210 0.00332 0.00000 0.01263 0.01266 2.61476 R2 2.02827 0.00009 0.00000 0.00043 0.00043 2.02869 R3 2.02971 0.00014 0.00000 0.00049 0.00049 2.03020 R4 2.61583 -0.00356 0.00000 -0.01027 -0.01029 2.60554 R5 2.03689 -0.00110 0.00000 -0.00096 -0.00096 2.03593 R6 4.08047 0.00094 0.00000 -0.01724 -0.01724 4.06323 R7 2.02786 0.00013 0.00000 0.00095 0.00095 2.02881 R8 2.02977 0.00009 0.00000 0.00033 0.00033 2.03011 R9 2.60210 0.00332 0.00000 0.01263 0.01266 2.61476 R10 2.02971 0.00014 0.00000 0.00050 0.00049 2.03020 R11 2.02827 0.00009 0.00000 0.00043 0.00043 2.02869 R12 2.61583 -0.00356 0.00000 -0.01027 -0.01029 2.60554 R13 2.03689 -0.00110 0.00000 -0.00096 -0.00096 2.03593 R14 2.02977 0.00009 0.00000 0.00033 0.00033 2.03011 R15 2.02786 0.00013 0.00000 0.00095 0.00095 2.02881 R16 4.08047 0.00094 0.00000 -0.01724 -0.01724 4.06323 A1 2.09729 -0.00012 0.00000 -0.00447 -0.00459 2.09270 A2 2.07437 -0.00012 0.00000 -0.00152 -0.00156 2.07282 A3 2.01040 -0.00020 0.00000 -0.00257 -0.00260 2.00780 A4 2.11492 0.00084 0.00000 -0.00130 -0.00133 2.11359 A5 2.04767 -0.00067 0.00000 -0.00202 -0.00200 2.04567 A6 2.04152 0.00009 0.00000 0.00547 0.00546 2.04697 A7 1.78324 0.00030 0.00000 0.00413 0.00405 1.78729 A8 2.09938 -0.00071 0.00000 -0.00442 -0.00447 2.09491 A9 2.07392 0.00022 0.00000 -0.00002 -0.00007 2.07385 A10 1.73719 0.00169 0.00000 0.01247 0.01250 1.74969 A11 1.60131 -0.00065 0.00000 0.00085 0.00091 1.60221 A12 2.01177 -0.00013 0.00000 -0.00372 -0.00379 2.00798 A13 1.77858 0.00091 0.00000 0.01720 0.01720 1.79578 A14 1.60063 -0.00033 0.00000 -0.00198 -0.00201 1.59861 A15 1.74913 0.00030 0.00000 0.00223 0.00228 1.75140 A16 2.07437 -0.00012 0.00000 -0.00153 -0.00156 2.07282 A17 2.09729 -0.00012 0.00000 -0.00446 -0.00459 2.09270 A18 2.01040 -0.00020 0.00000 -0.00257 -0.00260 2.00780 A19 2.11492 0.00084 0.00000 -0.00129 -0.00133 2.11359 A20 2.04767 -0.00067 0.00000 -0.00202 -0.00200 2.04567 A21 2.04152 0.00009 0.00000 0.00546 0.00546 2.04697 A22 2.07392 0.00022 0.00000 -0.00002 -0.00007 2.07385 A23 2.09938 -0.00071 0.00000 -0.00442 -0.00447 2.09491 A24 2.01177 -0.00013 0.00000 -0.00372 -0.00379 2.00798 A25 1.77858 0.00091 0.00000 0.01721 0.01720 1.79578 A26 1.74913 0.00030 0.00000 0.00223 0.00228 1.75140 A27 1.60063 -0.00033 0.00000 -0.00199 -0.00201 1.59861 A28 1.78324 0.00030 0.00000 0.00412 0.00405 1.78729 A29 1.60131 -0.00065 0.00000 0.00085 0.00091 1.60221 A30 1.73719 0.00169 0.00000 0.01247 0.01250 1.74969 D1 3.08366 0.00000 0.00000 -0.00392 -0.00397 3.07969 D2 0.37141 -0.00068 0.00000 -0.01077 -0.01080 0.36061 D3 -0.54813 -0.00106 0.00000 -0.02398 -0.02400 -0.57213 D4 3.02281 -0.00174 0.00000 -0.03083 -0.03082 2.99199 D5 -1.19135 0.00227 0.00000 0.02491 0.02486 -1.16648 D6 -3.09018 0.00028 0.00000 0.00855 0.00856 -3.08161 D7 0.53440 0.00174 0.00000 0.02834 0.02831 0.56272 D8 1.52234 0.00276 0.00000 0.02998 0.02994 1.55229 D9 -0.37649 0.00077 0.00000 0.01362 0.01364 -0.36284 D10 -3.03509 0.00224 0.00000 0.03342 0.03339 -3.00170 D11 0.01240 0.00031 0.00000 0.00180 0.00176 0.01415 D12 2.10642 0.00024 0.00000 0.00239 0.00236 2.10878 D13 -2.15258 0.00000 0.00000 -0.00040 -0.00046 -2.15304 D14 2.17680 0.00028 0.00000 0.00311 0.00312 2.17992 D15 -2.01236 0.00021 0.00000 0.00370 0.00372 -2.00864 D16 0.01183 -0.00002 0.00000 0.00092 0.00090 0.01272 D17 -2.08208 0.00021 0.00000 0.00093 0.00093 -2.08115 D18 0.01195 0.00014 0.00000 0.00152 0.00153 0.01348 D19 2.03613 -0.00010 0.00000 -0.00126 -0.00129 2.03484 D20 1.17420 -0.00095 0.00000 -0.01663 -0.01669 1.15751 D21 -1.53804 -0.00163 0.00000 -0.02348 -0.02351 -1.56156 D22 -0.54813 -0.00106 0.00000 -0.02398 -0.02400 -0.57213 D23 3.02281 -0.00174 0.00000 -0.03083 -0.03082 2.99199 D24 3.08366 0.00000 0.00000 -0.00392 -0.00397 3.07969 D25 0.37141 -0.00068 0.00000 -0.01077 -0.01080 0.36061 D26 0.53440 0.00174 0.00000 0.02833 0.02831 0.56272 D27 -3.09018 0.00028 0.00000 0.00854 0.00856 -3.08161 D28 -3.03509 0.00224 0.00000 0.03342 0.03339 -3.00170 D29 -0.37649 0.00077 0.00000 0.01362 0.01364 -0.36284 D30 1.17420 -0.00095 0.00000 -0.01664 -0.01669 1.15751 D31 -1.53804 -0.00163 0.00000 -0.02349 -0.02351 -1.56156 D32 0.01240 0.00031 0.00000 0.00179 0.00176 0.01415 D33 -2.08208 0.00021 0.00000 0.00093 0.00093 -2.08115 D34 2.17680 0.00028 0.00000 0.00311 0.00312 2.17992 D35 -2.15258 0.00000 0.00000 -0.00040 -0.00046 -2.15304 D36 2.03613 -0.00010 0.00000 -0.00127 -0.00129 2.03484 D37 0.01183 -0.00002 0.00000 0.00091 0.00090 0.01272 D38 2.10642 0.00024 0.00000 0.00238 0.00236 2.10878 D39 0.01195 0.00014 0.00000 0.00152 0.00153 0.01348 D40 -2.01236 0.00021 0.00000 0.00370 0.00372 -2.00864 D41 -1.19135 0.00227 0.00000 0.02490 0.02486 -1.16648 D42 1.52234 0.00276 0.00000 0.02998 0.02994 1.55229 Item Value Threshold Converged? Maximum Force 0.003557 0.000450 NO RMS Force 0.001187 0.000300 NO Maximum Displacement 0.075839 0.001800 NO RMS Displacement 0.014320 0.001200 NO Predicted change in Energy=-9.290381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093638 -0.564031 0.215838 2 6 0 0.075352 0.347114 1.243362 3 6 0 1.187487 0.304540 2.057244 4 6 0 0.916038 -1.548424 3.113687 5 6 0 -0.264569 -2.036631 2.582303 6 6 0 -0.344049 -2.425790 1.261962 7 1 0 -0.993208 -0.549432 -0.369862 8 1 0 -0.812190 0.808368 1.643653 9 1 0 -1.181139 -1.743622 3.066827 10 1 0 0.526240 -2.845628 0.792470 11 1 0 -1.282229 -2.750053 0.852951 12 1 0 0.775886 -0.933771 -0.295458 13 1 0 1.274959 0.984467 2.883480 14 1 0 2.120422 -0.029514 1.642357 15 1 0 1.848031 -1.931861 2.741441 16 1 0 0.941715 -1.197666 4.127981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383672 0.000000 3 C 2.405510 1.378790 0.000000 4 C 3.222732 2.792477 2.150169 0.000000 5 C 2.792477 2.755095 2.804503 1.383672 0.000000 6 C 2.150169 2.804503 3.229981 2.405510 1.378790 7 H 1.073538 2.132629 3.372765 4.096135 3.384960 8 H 2.106763 1.077366 2.103238 3.271428 3.045484 9 H 3.271428 3.045484 3.290079 2.106763 1.077366 10 H 2.433606 3.255796 3.458390 2.687514 2.117394 11 H 2.568531 3.404099 4.108571 3.374495 2.129615 12 H 1.074338 2.121175 2.690361 3.466945 3.252746 13 H 3.374495 2.129615 1.073600 2.568531 3.404099 14 H 2.687514 2.117394 1.074286 2.433606 3.255796 15 H 3.466945 3.252746 2.430212 1.074338 2.121175 16 H 4.096135 3.384960 2.570015 1.073538 2.132629 6 7 8 9 10 6 C 0.000000 7 H 2.570015 0.000000 8 H 3.290079 2.435288 0.000000 9 H 2.103238 3.643109 2.945200 0.000000 10 H 1.074286 2.988688 3.983415 3.049961 0.000000 11 H 1.073600 2.534075 3.675392 2.434004 1.812002 12 H 2.430212 1.811890 3.052406 3.973760 2.213844 13 H 4.108571 4.252254 2.434004 3.675392 4.427475 14 H 3.458390 3.743533 3.049961 3.983415 3.345777 15 H 2.690361 4.434406 3.973760 3.052406 2.525983 16 H 3.372765 4.939102 3.643109 2.435288 3.743533 11 12 13 14 15 11 H 0.000000 12 H 2.975492 0.000000 13 H 4.960735 3.746246 0.000000 14 H 4.427475 2.525983 1.812002 0.000000 15 H 3.746246 3.371711 2.975492 2.213844 0.000000 16 H 4.252254 4.434406 2.534075 2.988688 1.811890 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.609665 1.491580 0.176822 2 6 0 -0.609665 1.235292 -0.424926 3 6 0 -1.553854 0.440150 0.189336 4 6 0 -0.609665 -1.491580 0.176822 5 6 0 0.609665 -1.235292 -0.424926 6 6 0 1.553854 -0.440150 0.189336 7 1 0 1.352781 2.066075 -0.343002 8 1 0 -0.656467 1.318181 -1.498079 9 1 0 0.656467 -1.318181 -1.498079 10 1 0 1.613556 -0.441583 1.261961 11 1 0 2.471677 -0.207450 -0.316697 12 1 0 0.654417 1.553656 1.248431 13 1 0 -2.471677 0.207450 -0.316697 14 1 0 -1.613556 0.441583 1.261961 15 1 0 -0.654417 -1.553656 1.248431 16 1 0 -1.352781 -2.066075 -0.343002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5392385 3.7697968 2.3964086 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 229.0969915843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602049461 A.U. after 10 cycles Convg = 0.3205D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639262 0.000878653 0.001996679 2 6 -0.001488951 -0.004489589 -0.001949456 3 6 0.000271831 -0.001025385 0.002288145 4 6 -0.002166972 0.000294577 -0.000620381 5 6 0.003388378 0.003695477 0.001017895 6 6 -0.000867710 0.001274510 -0.001995900 7 1 -0.000049290 -0.000026140 -0.000033963 8 1 0.001367382 0.002984964 -0.002386814 9 1 0.000455556 -0.003747098 0.001492766 10 1 -0.000451749 -0.001073336 0.000139401 11 1 -0.000002953 0.000036113 -0.000052446 12 1 -0.000206323 0.000800254 -0.000814924 13 1 0.000013792 -0.000040645 0.000047130 14 1 0.000350886 0.001115505 -0.000089933 15 1 0.000006766 -0.000716823 0.000912795 16 1 0.000018619 0.000038963 0.000049005 ------------------------------------------------------------------- Cartesian Forces: Max 0.004489589 RMS 0.001539882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002126846 RMS 0.000794194 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 Eigenvalues --- -0.20371 -0.05412 0.00865 0.01042 0.01212 Eigenvalues --- 0.02017 0.02053 0.02078 0.02385 0.02598 Eigenvalues --- 0.02606 0.02668 0.02952 0.03528 0.05276 Eigenvalues --- 0.05500 0.05885 0.06079 0.06648 0.06879 Eigenvalues --- 0.07319 0.08329 0.09176 0.11184 0.13089 Eigenvalues --- 0.13626 0.15522 0.28046 0.31800 0.32293 Eigenvalues --- 0.35022 0.35141 0.35226 0.35422 0.35757 Eigenvalues --- 0.35765 0.35884 0.35931 0.39654 0.43756 Eigenvalues --- 0.44534 0.672441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23329 -0.00287 -0.00425 -0.23205 -0.00121 R6 R7 R8 R9 R10 1 0.56761 0.00235 0.00424 -0.23329 0.00425 R11 R12 R13 R14 R15 1 0.00287 0.23205 0.00121 -0.00424 -0.00235 R16 A1 A2 A3 A4 1 -0.56761 -0.03115 -0.02793 0.00587 0.00245 A5 A6 A7 A8 A9 1 -0.00101 -0.00059 -0.09526 0.03386 0.02554 A10 A11 A12 A13 A14 1 -0.00117 -0.00862 -0.00777 -0.08760 -0.01767 A15 A16 A17 A18 A19 1 -0.00177 0.02793 0.03115 -0.00587 -0.00245 A20 A21 A22 A23 A24 1 0.00101 0.00059 -0.02554 -0.03386 0.00777 A25 A26 A27 A28 A29 1 0.08760 0.00177 0.01767 0.09526 0.00862 A30 D1 D2 D3 D4 1 0.00117 0.10062 0.09859 -0.01235 -0.01438 D5 D6 D7 D8 D9 1 0.04318 0.09571 -0.01550 0.04512 0.09764 D10 D11 D12 D13 D14 1 -0.01357 -0.00116 0.00851 -0.00154 0.00024 D15 D16 D17 D18 D19 1 0.00991 -0.00014 -0.00972 -0.00005 -0.01010 D20 D21 D22 D23 D24 1 -0.05157 -0.04954 0.01235 0.01438 -0.10062 D25 D26 D27 D28 D29 1 -0.09859 0.01550 -0.09571 0.01357 -0.09764 D30 D31 D32 D33 D34 1 0.05157 0.04954 0.00116 0.00972 -0.00024 D35 D36 D37 D38 D39 1 0.00154 0.01010 0.00014 -0.00851 0.00005 D40 D41 D42 1 -0.00991 -0.04318 -0.04512 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05329 0.23329 0.00000 -0.20371 2 R2 0.00409 -0.00287 0.00000 -0.05412 3 R3 0.00300 -0.00425 -0.00435 0.00865 4 R4 -0.05331 -0.23205 -0.00179 0.01042 5 R5 0.00000 -0.00121 0.00000 0.01212 6 R6 0.58170 0.56761 0.00000 0.02017 7 R7 -0.00409 0.00235 -0.00211 0.02053 8 R8 -0.00300 0.00424 0.00000 0.02078 9 R9 -0.05329 -0.23329 0.00000 0.02385 10 R10 -0.00300 0.00425 0.00018 0.02598 11 R11 -0.00409 0.00287 0.00000 0.02606 12 R12 0.05331 0.23205 -0.00039 0.02668 13 R13 0.00000 0.00121 0.00000 0.02952 14 R14 0.00300 -0.00424 -0.00028 0.03528 15 R15 0.00409 -0.00235 0.00003 0.05276 16 R16 -0.58170 -0.56761 0.00000 0.05500 17 A1 -0.03527 -0.03115 0.00002 0.05885 18 A2 -0.00668 -0.02793 0.00000 0.06079 19 A3 -0.02641 0.00587 -0.00009 0.06648 20 A4 -0.00075 0.00245 0.00000 0.06879 21 A5 -0.00653 -0.00101 -0.00004 0.07319 22 A6 0.00726 -0.00059 0.00016 0.08329 23 A7 -0.10878 -0.09526 0.00029 0.09176 24 A8 0.04941 0.03386 0.00000 0.11184 25 A9 0.02118 0.02554 0.00000 0.13089 26 A10 -0.05082 -0.00117 0.00046 0.13626 27 A11 -0.00984 -0.00862 -0.00147 0.15522 28 A12 0.01249 -0.00777 0.00000 0.28046 29 A13 -0.11046 -0.08760 0.00000 0.31800 30 A14 0.00834 -0.01767 0.00017 0.32293 31 A15 -0.03264 -0.00177 -0.00002 0.35022 32 A16 0.00668 0.02793 0.00000 0.35141 33 A17 0.03527 0.03115 0.00000 0.35226 34 A18 0.02641 -0.00587 -0.00010 0.35422 35 A19 0.00075 -0.00245 -0.00022 0.35757 36 A20 0.00653 0.00101 0.00000 0.35765 37 A21 -0.00726 0.00059 -0.00020 0.35884 38 A22 -0.02118 -0.02554 0.00000 0.35931 39 A23 -0.04941 -0.03386 0.00000 0.39654 40 A24 -0.01249 0.00777 0.00392 0.43756 41 A25 0.11046 0.08760 0.00069 0.44534 42 A26 0.03264 0.00177 0.00319 0.67244 43 A27 -0.00834 0.01767 0.000001000.00000 44 A28 0.10878 0.09526 0.000001000.00000 45 A29 0.00984 0.00862 0.000001000.00000 46 A30 0.05082 0.00117 0.000001000.00000 47 D1 0.15800 0.10062 0.000001000.00000 48 D2 0.15638 0.09859 0.000001000.00000 49 D3 0.00321 -0.01235 0.000001000.00000 50 D4 0.00158 -0.01438 0.000001000.00000 51 D5 0.05693 0.04318 0.000001000.00000 52 D6 0.17336 0.09571 0.000001000.00000 53 D7 -0.01257 -0.01550 0.000001000.00000 54 D8 0.05536 0.04512 0.000001000.00000 55 D9 0.17179 0.09764 0.000001000.00000 56 D10 -0.01414 -0.01357 0.000001000.00000 57 D11 -0.00035 -0.00116 0.000001000.00000 58 D12 -0.00922 0.00851 0.000001000.00000 59 D13 0.01573 -0.00154 0.000001000.00000 60 D14 -0.00626 0.00024 0.000001000.00000 61 D15 -0.01514 0.00991 0.000001000.00000 62 D16 0.00981 -0.00014 0.000001000.00000 63 D17 -0.00183 -0.00972 0.000001000.00000 64 D18 -0.01071 -0.00005 0.000001000.00000 65 D19 0.01424 -0.01010 0.000001000.00000 66 D20 -0.05664 -0.05157 0.000001000.00000 67 D21 -0.05502 -0.04954 0.000001000.00000 68 D22 -0.00321 0.01235 0.000001000.00000 69 D23 -0.00158 0.01438 0.000001000.00000 70 D24 -0.15800 -0.10062 0.000001000.00000 71 D25 -0.15638 -0.09859 0.000001000.00000 72 D26 0.01257 0.01550 0.000001000.00000 73 D27 -0.17336 -0.09571 0.000001000.00000 74 D28 0.01414 0.01357 0.000001000.00000 75 D29 -0.17179 -0.09764 0.000001000.00000 76 D30 0.05664 0.05157 0.000001000.00000 77 D31 0.05502 0.04954 0.000001000.00000 78 D32 0.00035 0.00116 0.000001000.00000 79 D33 0.00183 0.00972 0.000001000.00000 80 D34 0.00626 -0.00024 0.000001000.00000 81 D35 -0.01573 0.00154 0.000001000.00000 82 D36 -0.01424 0.01010 0.000001000.00000 83 D37 -0.00981 0.00014 0.000001000.00000 84 D38 0.00922 -0.00851 0.000001000.00000 85 D39 0.01071 0.00005 0.000001000.00000 86 D40 0.01514 -0.00991 0.000001000.00000 87 D41 -0.05693 -0.04318 0.000001000.00000 88 D42 -0.05536 -0.04512 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.41225620D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00896959 RMS(Int)= 0.00006584 Iteration 2 RMS(Cart)= 0.00006452 RMS(Int)= 0.00001635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61476 -0.00200 0.00000 -0.00551 -0.00553 2.60924 R2 2.02869 0.00006 0.00000 0.00022 0.00022 2.02892 R3 2.03020 -0.00005 0.00000 -0.00022 -0.00022 2.02999 R4 2.60554 0.00213 0.00000 0.00631 0.00632 2.61186 R5 2.03593 -0.00074 0.00000 -0.00040 -0.00040 2.03553 R6 4.06323 0.00029 0.00000 -0.01418 -0.01418 4.04905 R7 2.02881 0.00001 0.00000 -0.00007 -0.00007 2.02874 R8 2.03011 -0.00001 0.00000 -0.00006 -0.00006 2.03005 R9 2.61476 -0.00200 0.00000 -0.00552 -0.00553 2.60924 R10 2.03020 -0.00005 0.00000 -0.00022 -0.00022 2.02999 R11 2.02869 0.00006 0.00000 0.00022 0.00022 2.02892 R12 2.60554 0.00213 0.00000 0.00631 0.00632 2.61186 R13 2.03593 -0.00074 0.00000 -0.00040 -0.00040 2.03553 R14 2.03011 -0.00001 0.00000 -0.00006 -0.00006 2.03005 R15 2.02881 0.00001 0.00000 -0.00007 -0.00007 2.02874 R16 4.06323 0.00029 0.00000 -0.01418 -0.01418 4.04905 A1 2.09270 -0.00031 0.00000 -0.00124 -0.00123 2.09147 A2 2.07282 0.00027 0.00000 0.00104 0.00103 2.07384 A3 2.00780 -0.00019 0.00000 -0.00286 -0.00287 2.00493 A4 2.11359 0.00139 0.00000 0.00697 0.00694 2.12052 A5 2.04567 -0.00042 0.00000 0.00070 0.00069 2.04635 A6 2.04697 -0.00064 0.00000 -0.00397 -0.00398 2.04299 A7 1.78729 0.00047 0.00000 0.00687 0.00684 1.79413 A8 2.09491 0.00004 0.00000 -0.00112 -0.00115 2.09376 A9 2.07385 -0.00021 0.00000 0.00009 0.00009 2.07394 A10 1.74969 0.00030 0.00000 0.00130 0.00132 1.75101 A11 1.60221 -0.00012 0.00000 -0.00115 -0.00116 1.60106 A12 2.00798 -0.00017 0.00000 -0.00256 -0.00256 2.00542 A13 1.79578 -0.00027 0.00000 0.00049 0.00044 1.79622 A14 1.59861 -0.00032 0.00000 0.00045 0.00047 1.59909 A15 1.75140 0.00109 0.00000 0.00523 0.00525 1.75665 A16 2.07282 0.00027 0.00000 0.00104 0.00103 2.07384 A17 2.09270 -0.00031 0.00000 -0.00124 -0.00123 2.09147 A18 2.00780 -0.00019 0.00000 -0.00286 -0.00287 2.00493 A19 2.11359 0.00139 0.00000 0.00697 0.00694 2.12052 A20 2.04567 -0.00042 0.00000 0.00070 0.00069 2.04635 A21 2.04697 -0.00064 0.00000 -0.00397 -0.00398 2.04299 A22 2.07385 -0.00021 0.00000 0.00009 0.00009 2.07394 A23 2.09491 0.00004 0.00000 -0.00112 -0.00115 2.09376 A24 2.00798 -0.00017 0.00000 -0.00256 -0.00256 2.00542 A25 1.79578 -0.00027 0.00000 0.00049 0.00044 1.79622 A26 1.75140 0.00109 0.00000 0.00523 0.00525 1.75665 A27 1.59861 -0.00032 0.00000 0.00045 0.00047 1.59909 A28 1.78729 0.00047 0.00000 0.00687 0.00684 1.79413 A29 1.60221 -0.00012 0.00000 -0.00115 -0.00116 1.60106 A30 1.74969 0.00030 0.00000 0.00130 0.00132 1.75101 D1 3.07969 -0.00025 0.00000 -0.00661 -0.00662 3.07307 D2 0.36061 -0.00093 0.00000 -0.01522 -0.01523 0.34538 D3 -0.57213 -0.00080 0.00000 -0.01403 -0.01402 -0.58614 D4 2.99199 -0.00149 0.00000 -0.02264 -0.02263 2.96935 D5 -1.16648 0.00054 0.00000 0.00908 0.00912 -1.15737 D6 -3.08161 -0.00017 0.00000 0.00321 0.00324 -3.07837 D7 0.56272 0.00061 0.00000 0.01182 0.01183 0.57455 D8 1.55229 0.00128 0.00000 0.01878 0.01879 1.57108 D9 -0.36284 0.00057 0.00000 0.01291 0.01291 -0.34993 D10 -3.00170 0.00135 0.00000 0.02152 0.02151 -2.98019 D11 0.01415 -0.00039 0.00000 -0.00114 -0.00113 0.01302 D12 2.10878 -0.00024 0.00000 0.00014 0.00014 2.10892 D13 -2.15304 -0.00038 0.00000 -0.00207 -0.00207 -2.15511 D14 2.17992 -0.00005 0.00000 0.00066 0.00067 2.18060 D15 -2.00864 0.00009 0.00000 0.00194 0.00195 -2.00669 D16 0.01272 -0.00004 0.00000 -0.00027 -0.00026 0.01246 D17 -2.08115 -0.00022 0.00000 -0.00205 -0.00204 -2.08318 D18 0.01348 -0.00007 0.00000 -0.00076 -0.00076 0.01271 D19 2.03484 -0.00021 0.00000 -0.00297 -0.00297 2.03187 D20 1.15751 -0.00126 0.00000 -0.01288 -0.01287 1.14465 D21 -1.56156 -0.00195 0.00000 -0.02149 -0.02148 -1.58304 D22 -0.57213 -0.00080 0.00000 -0.01403 -0.01402 -0.58614 D23 2.99199 -0.00149 0.00000 -0.02264 -0.02263 2.96935 D24 3.07969 -0.00025 0.00000 -0.00661 -0.00662 3.07307 D25 0.36061 -0.00093 0.00000 -0.01522 -0.01523 0.34538 D26 0.56272 0.00061 0.00000 0.01182 0.01183 0.57455 D27 -3.08161 -0.00017 0.00000 0.00321 0.00324 -3.07837 D28 -3.00170 0.00135 0.00000 0.02152 0.02151 -2.98019 D29 -0.36284 0.00057 0.00000 0.01291 0.01291 -0.34993 D30 1.15751 -0.00126 0.00000 -0.01288 -0.01287 1.14465 D31 -1.56156 -0.00195 0.00000 -0.02149 -0.02148 -1.58304 D32 0.01415 -0.00039 0.00000 -0.00115 -0.00113 0.01302 D33 -2.08115 -0.00022 0.00000 -0.00205 -0.00204 -2.08318 D34 2.17992 -0.00005 0.00000 0.00066 0.00067 2.18060 D35 -2.15304 -0.00038 0.00000 -0.00207 -0.00207 -2.15511 D36 2.03484 -0.00021 0.00000 -0.00297 -0.00297 2.03187 D37 0.01272 -0.00004 0.00000 -0.00027 -0.00026 0.01246 D38 2.10878 -0.00024 0.00000 0.00014 0.00014 2.10892 D39 0.01348 -0.00007 0.00000 -0.00076 -0.00076 0.01271 D40 -2.00864 0.00009 0.00000 0.00194 0.00195 -2.00669 D41 -1.16648 0.00054 0.00000 0.00908 0.00912 -1.15737 D42 1.55229 0.00128 0.00000 0.01878 0.01879 1.57108 Item Value Threshold Converged? Maximum Force 0.002127 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.038063 0.001800 NO RMS Displacement 0.008968 0.001200 NO Predicted change in Energy=-4.146217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097283 -0.566269 0.213270 2 6 0 0.077877 0.344207 1.236411 3 6 0 1.186191 0.299448 2.060993 4 6 0 0.917634 -1.545329 3.117260 5 6 0 -0.256991 -2.037949 2.584299 6 6 0 -0.344175 -2.420103 1.258910 7 1 0 -0.997884 -0.546523 -0.370911 8 1 0 -0.804498 0.822737 1.627162 9 1 0 -1.175022 -1.763764 3.076545 10 1 0 0.522027 -2.841340 0.783220 11 1 0 -1.284436 -2.744952 0.855277 12 1 0 0.768272 -0.937750 -0.303228 13 1 0 1.269421 0.982604 2.884952 14 1 0 2.122559 -0.032934 1.652626 15 1 0 1.852621 -1.926618 2.750694 16 1 0 0.938792 -1.197397 4.132757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380748 0.000000 3 C 2.410571 1.382136 0.000000 4 C 3.228277 2.795197 2.142667 0.000000 5 C 2.795197 2.757464 2.796435 1.380748 0.000000 6 C 2.142667 2.796435 3.222005 2.410571 1.382136 7 H 1.073656 2.129353 3.376389 4.102944 3.392129 8 H 2.104419 1.077155 2.103541 3.285401 3.065843 9 H 3.285401 3.065843 3.295985 2.104419 1.077155 10 H 2.425765 3.248132 3.455194 2.698869 2.120423 11 H 2.562843 3.397656 4.101965 3.377095 2.131904 12 H 1.074222 2.119091 2.700899 3.477240 3.255674 13 H 3.377095 2.131904 1.073563 2.562843 3.397656 14 H 2.698869 2.120423 1.074256 2.425765 3.248132 15 H 3.477240 3.255674 2.423878 1.074222 2.119091 16 H 4.102944 3.392129 2.567870 1.073656 2.129353 6 7 8 9 10 6 C 0.000000 7 H 2.567870 0.000000 8 H 3.295985 2.429931 0.000000 9 H 2.103541 3.660329 2.987974 0.000000 10 H 1.074256 2.984682 3.987150 3.049670 0.000000 11 H 1.073563 2.533523 3.681650 2.430789 1.810467 12 H 2.423878 1.810233 3.049479 3.985167 2.205597 13 H 4.101965 4.252004 2.430789 3.681650 4.427011 14 H 3.455194 3.754416 3.049670 3.987150 3.347345 15 H 2.700899 4.446848 3.985167 3.049479 2.545221 16 H 3.376389 4.945439 3.660329 2.429931 3.754416 11 12 13 14 15 11 H 0.000000 12 H 2.970138 0.000000 13 H 4.953427 3.755450 0.000000 14 H 4.427011 2.545221 1.810467 0.000000 15 H 3.755450 3.388232 2.970138 2.205597 0.000000 16 H 4.252004 4.446848 2.533523 2.984682 1.810233 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.609605 1.494599 0.174745 2 6 0 -0.609605 1.236642 -0.419774 3 6 0 -1.552754 0.429284 0.187633 4 6 0 -0.609605 -1.494599 0.174745 5 6 0 0.609605 -1.236642 -0.419774 6 6 0 1.552754 -0.429284 0.187633 7 1 0 1.347071 2.073582 -0.348380 8 1 0 -0.667069 1.336793 -1.490723 9 1 0 0.667069 -1.336793 -1.490723 10 1 0 1.618536 -0.426053 1.259868 11 1 0 2.468791 -0.197936 -0.322162 12 1 0 0.659941 1.560290 1.245774 13 1 0 -2.468791 0.197936 -0.322162 14 1 0 -1.618536 0.426053 1.259868 15 1 0 -0.659941 -1.560290 1.245774 16 1 0 -1.347071 -2.073582 -0.348380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5309638 3.7815433 2.3944933 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 229.1137045873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602407555 A.U. after 9 cycles Convg = 0.9726D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015566 -0.000567768 0.000247888 2 6 0.000587219 -0.001005398 0.002079668 3 6 -0.001176513 -0.000779192 -0.000190882 4 6 0.000157203 0.000508552 -0.000317353 5 6 -0.000604746 0.001012725 -0.002071071 6 6 0.000106609 0.001226498 0.000715610 7 1 -0.000082343 0.000007771 0.000037833 8 1 0.000915686 0.002199594 -0.001880925 9 1 0.000382343 -0.002742273 0.001244315 10 1 -0.000237790 -0.000897848 0.000213728 11 1 -0.000143684 -0.000065311 0.000228546 12 1 -0.000044556 0.000476209 -0.000599946 13 1 -0.000179164 0.000200287 -0.000070207 14 1 0.000284084 0.000878493 -0.000236432 15 1 0.000116045 -0.000506097 0.000564884 16 1 -0.000064827 0.000053758 0.000034346 ------------------------------------------------------------------- Cartesian Forces: Max 0.002742273 RMS 0.000887166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001270477 RMS 0.000487356 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 Eigenvalues --- -0.20365 -0.05403 0.00982 0.01212 0.01285 Eigenvalues --- 0.01884 0.02016 0.02078 0.02383 0.02605 Eigenvalues --- 0.02606 0.02666 0.02951 0.03609 0.05282 Eigenvalues --- 0.05495 0.05880 0.06078 0.06647 0.06879 Eigenvalues --- 0.07333 0.08332 0.09165 0.11237 0.13065 Eigenvalues --- 0.14054 0.15880 0.28041 0.31800 0.32273 Eigenvalues --- 0.35022 0.35141 0.35226 0.35424 0.35759 Eigenvalues --- 0.35764 0.35886 0.35931 0.39650 0.44456 Eigenvalues --- 0.44540 0.672371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23310 -0.00287 -0.00425 -0.23214 -0.00120 R6 R7 R8 R9 R10 1 0.56810 0.00235 0.00424 -0.23310 0.00425 R11 R12 R13 R14 R15 1 0.00287 0.23214 0.00120 -0.00424 -0.00235 R16 A1 A2 A3 A4 1 -0.56810 -0.03146 -0.02809 0.00566 0.00213 A5 A6 A7 A8 A9 1 -0.00079 -0.00057 -0.09534 0.03429 0.02585 A10 A11 A12 A13 A14 1 -0.00157 -0.00827 -0.00759 -0.08718 -0.01728 A15 A16 A17 A18 A19 1 -0.00243 0.02809 0.03146 -0.00566 -0.00213 A20 A21 A22 A23 A24 1 0.00079 0.00057 -0.02585 -0.03429 0.00759 A25 A26 A27 A28 A29 1 0.08718 0.00243 0.01728 0.09534 0.00827 A30 D1 D2 D3 D4 1 0.00157 0.10016 0.09827 -0.01254 -0.01444 D5 D6 D7 D8 D9 1 0.04263 0.09548 -0.01560 0.04447 0.09733 D10 D11 D12 D13 D14 1 -0.01376 -0.00122 0.00867 -0.00127 -0.00011 D15 D16 D17 D18 D19 1 0.00978 -0.00016 -0.00987 0.00003 -0.00992 D20 D21 D22 D23 D24 1 -0.05075 -0.04885 0.01254 0.01444 -0.10016 D25 D26 D27 D28 D29 1 -0.09827 0.01560 -0.09548 0.01376 -0.09733 D30 D31 D32 D33 D34 1 0.05075 0.04885 0.00122 0.00987 0.00011 D35 D36 D37 D38 D39 1 0.00127 0.00992 0.00016 -0.00867 -0.00003 D40 D41 D42 1 -0.00978 -0.04263 -0.04447 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05305 0.23310 0.00000 -0.20365 2 R2 0.00409 -0.00287 0.00000 -0.05403 3 R3 0.00300 -0.00425 -0.00134 0.00982 4 R4 -0.05339 -0.23214 0.00000 0.01212 5 R5 0.00000 -0.00120 0.00338 0.01285 6 R6 0.58211 0.56810 0.00054 0.01884 7 R7 -0.00409 0.00235 0.00000 0.02016 8 R8 -0.00300 0.00424 0.00000 0.02078 9 R9 -0.05305 -0.23310 0.00000 0.02383 10 R10 -0.00300 0.00425 0.00022 0.02605 11 R11 -0.00409 0.00287 0.00000 0.02606 12 R12 0.05339 0.23214 -0.00015 0.02666 13 R13 0.00000 0.00120 0.00000 0.02951 14 R14 0.00300 -0.00424 -0.00043 0.03609 15 R15 0.00409 -0.00235 -0.00003 0.05282 16 R16 -0.58211 -0.56810 0.00000 0.05495 17 A1 -0.03575 -0.03146 0.00000 0.05880 18 A2 -0.00693 -0.02809 0.00000 0.06078 19 A3 -0.02657 0.00566 -0.00004 0.06647 20 A4 -0.00118 0.00213 0.00000 0.06879 21 A5 -0.00618 -0.00079 -0.00009 0.07333 22 A6 0.00728 -0.00057 0.00020 0.08332 23 A7 -0.10916 -0.09534 0.00017 0.09165 24 A8 0.05025 0.03429 0.00000 0.11237 25 A9 0.02162 0.02585 0.00000 0.13065 26 A10 -0.05110 -0.00157 -0.00095 0.14054 27 A11 -0.00939 -0.00827 0.00061 0.15880 28 A12 0.01268 -0.00759 0.00000 0.28041 29 A13 -0.11025 -0.08718 0.00000 0.31800 30 A14 0.00878 -0.01728 0.00000 0.32273 31 A15 -0.03319 -0.00243 0.00002 0.35022 32 A16 0.00693 0.02809 0.00000 0.35141 33 A17 0.03575 0.03146 0.00000 0.35226 34 A18 0.02657 -0.00566 0.00014 0.35424 35 A19 0.00118 -0.00213 0.00007 0.35759 36 A20 0.00618 0.00079 0.00000 0.35764 37 A21 -0.00728 0.00057 0.00005 0.35886 38 A22 -0.02162 -0.02585 0.00000 0.35931 39 A23 -0.05025 -0.03429 0.00000 0.39650 40 A24 -0.01268 0.00759 0.00144 0.44456 41 A25 0.11025 0.08718 -0.00033 0.44540 42 A26 0.03319 0.00243 0.00190 0.67237 43 A27 -0.00878 0.01728 0.000001000.00000 44 A28 0.10916 0.09534 0.000001000.00000 45 A29 0.00939 0.00827 0.000001000.00000 46 A30 0.05110 0.00157 0.000001000.00000 47 D1 0.15756 0.10016 0.000001000.00000 48 D2 0.15609 0.09827 0.000001000.00000 49 D3 0.00297 -0.01254 0.000001000.00000 50 D4 0.00150 -0.01444 0.000001000.00000 51 D5 0.05635 0.04263 0.000001000.00000 52 D6 0.17302 0.09548 0.000001000.00000 53 D7 -0.01277 -0.01560 0.000001000.00000 54 D8 0.05479 0.04447 0.000001000.00000 55 D9 0.17146 0.09733 0.000001000.00000 56 D10 -0.01433 -0.01376 0.000001000.00000 57 D11 -0.00042 -0.00122 0.000001000.00000 58 D12 -0.00901 0.00867 0.000001000.00000 59 D13 0.01614 -0.00127 0.000001000.00000 60 D14 -0.00681 -0.00011 0.000001000.00000 61 D15 -0.01539 0.00978 0.000001000.00000 62 D16 0.00975 -0.00016 0.000001000.00000 63 D17 -0.00206 -0.00987 0.000001000.00000 64 D18 -0.01065 0.00003 0.000001000.00000 65 D19 0.01450 -0.00992 0.000001000.00000 66 D20 -0.05586 -0.05075 0.000001000.00000 67 D21 -0.05439 -0.04885 0.000001000.00000 68 D22 -0.00297 0.01254 0.000001000.00000 69 D23 -0.00150 0.01444 0.000001000.00000 70 D24 -0.15756 -0.10016 0.000001000.00000 71 D25 -0.15609 -0.09827 0.000001000.00000 72 D26 0.01277 0.01560 0.000001000.00000 73 D27 -0.17302 -0.09548 0.000001000.00000 74 D28 0.01433 0.01376 0.000001000.00000 75 D29 -0.17146 -0.09733 0.000001000.00000 76 D30 0.05586 0.05075 0.000001000.00000 77 D31 0.05439 0.04885 0.000001000.00000 78 D32 0.00042 0.00122 0.000001000.00000 79 D33 0.00206 0.00987 0.000001000.00000 80 D34 0.00681 0.00011 0.000001000.00000 81 D35 -0.01614 0.00127 0.000001000.00000 82 D36 -0.01450 0.00992 0.000001000.00000 83 D37 -0.00975 0.00016 0.000001000.00000 84 D38 0.00901 -0.00867 0.000001000.00000 85 D39 0.01065 -0.00003 0.000001000.00000 86 D40 0.01539 -0.00978 0.000001000.00000 87 D41 -0.05635 -0.04263 0.000001000.00000 88 D42 -0.05479 -0.04447 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.40347824D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00669602 RMS(Int)= 0.00003935 Iteration 2 RMS(Cart)= 0.00004332 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60924 0.00050 0.00000 0.00235 0.00235 2.61159 R2 2.02892 0.00005 0.00000 0.00032 0.00032 2.02924 R3 2.02999 0.00009 0.00000 0.00024 0.00024 2.03022 R4 2.61186 -0.00101 0.00000 -0.00188 -0.00188 2.60997 R5 2.03553 -0.00046 0.00000 -0.00050 -0.00050 2.03503 R6 4.04905 0.00078 0.00000 -0.00377 -0.00377 4.04529 R7 2.02874 0.00006 0.00000 0.00043 0.00043 2.02917 R8 2.03005 0.00007 0.00000 0.00019 0.00019 2.03024 R9 2.60924 0.00050 0.00000 0.00235 0.00235 2.61159 R10 2.02999 0.00009 0.00000 0.00024 0.00024 2.03022 R11 2.02892 0.00005 0.00000 0.00032 0.00032 2.02924 R12 2.61186 -0.00101 0.00000 -0.00188 -0.00188 2.60997 R13 2.03553 -0.00046 0.00000 -0.00050 -0.00050 2.03503 R14 2.03005 0.00007 0.00000 0.00019 0.00019 2.03024 R15 2.02874 0.00006 0.00000 0.00043 0.00043 2.02917 R16 4.04905 0.00078 0.00000 -0.00377 -0.00377 4.04529 A1 2.09147 -0.00019 0.00000 -0.00221 -0.00223 2.08924 A2 2.07384 0.00003 0.00000 -0.00014 -0.00014 2.07370 A3 2.00493 -0.00007 0.00000 -0.00127 -0.00127 2.00366 A4 2.12052 -0.00010 0.00000 -0.00333 -0.00333 2.11719 A5 2.04635 -0.00006 0.00000 0.00108 0.00107 2.04742 A6 2.04299 0.00034 0.00000 0.00432 0.00432 2.04731 A7 1.79413 0.00039 0.00000 0.00451 0.00451 1.79864 A8 2.09376 -0.00032 0.00000 -0.00258 -0.00261 2.09115 A9 2.07394 -0.00002 0.00000 -0.00087 -0.00088 2.07306 A10 1.75101 0.00059 0.00000 0.00485 0.00485 1.75586 A11 1.60106 -0.00026 0.00000 -0.00010 -0.00009 1.60096 A12 2.00542 -0.00002 0.00000 -0.00116 -0.00117 2.00425 A13 1.79622 0.00029 0.00000 0.00507 0.00508 1.80130 A14 1.59909 -0.00020 0.00000 -0.00082 -0.00082 1.59826 A15 1.75665 0.00036 0.00000 0.00283 0.00284 1.75949 A16 2.07384 0.00003 0.00000 -0.00014 -0.00014 2.07370 A17 2.09147 -0.00019 0.00000 -0.00221 -0.00223 2.08924 A18 2.00493 -0.00007 0.00000 -0.00127 -0.00127 2.00366 A19 2.12052 -0.00010 0.00000 -0.00333 -0.00333 2.11719 A20 2.04635 -0.00006 0.00000 0.00108 0.00107 2.04742 A21 2.04299 0.00034 0.00000 0.00432 0.00432 2.04731 A22 2.07394 -0.00002 0.00000 -0.00087 -0.00088 2.07306 A23 2.09376 -0.00032 0.00000 -0.00258 -0.00261 2.09115 A24 2.00542 -0.00002 0.00000 -0.00116 -0.00117 2.00425 A25 1.79622 0.00029 0.00000 0.00507 0.00508 1.80130 A26 1.75665 0.00036 0.00000 0.00283 0.00284 1.75949 A27 1.59909 -0.00020 0.00000 -0.00082 -0.00082 1.59826 A28 1.79413 0.00039 0.00000 0.00450 0.00451 1.79864 A29 1.60106 -0.00026 0.00000 -0.00010 -0.00009 1.60096 A30 1.75101 0.00059 0.00000 0.00485 0.00485 1.75586 D1 3.07307 0.00005 0.00000 -0.00118 -0.00118 3.07189 D2 0.34538 -0.00052 0.00000 -0.00779 -0.00780 0.33758 D3 -0.58614 -0.00045 0.00000 -0.00921 -0.00921 -0.59536 D4 2.96935 -0.00102 0.00000 -0.01583 -0.01583 2.95352 D5 -1.15737 0.00079 0.00000 0.00898 0.00897 -1.14839 D6 -3.07837 -0.00008 0.00000 0.00100 0.00100 -3.07738 D7 0.57455 0.00071 0.00000 0.01127 0.01126 0.58581 D8 1.57108 0.00127 0.00000 0.01486 0.01486 1.58594 D9 -0.34993 0.00041 0.00000 0.00687 0.00688 -0.34304 D10 -2.98019 0.00119 0.00000 0.01715 0.01715 -2.96304 D11 0.01302 -0.00003 0.00000 -0.00068 -0.00068 0.01234 D12 2.10892 0.00000 0.00000 -0.00021 -0.00022 2.10870 D13 -2.15511 -0.00007 0.00000 -0.00135 -0.00136 -2.15647 D14 2.18060 0.00001 0.00000 0.00012 0.00013 2.18073 D15 -2.00669 0.00003 0.00000 0.00059 0.00060 -2.00610 D16 0.01246 -0.00004 0.00000 -0.00054 -0.00054 0.01192 D17 -2.08318 0.00001 0.00000 -0.00050 -0.00049 -2.08368 D18 0.01271 0.00003 0.00000 -0.00003 -0.00003 0.01268 D19 2.03187 -0.00004 0.00000 -0.00116 -0.00117 2.03070 D20 1.14465 -0.00050 0.00000 -0.00721 -0.00722 1.13743 D21 -1.58304 -0.00108 0.00000 -0.01383 -0.01383 -1.59687 D22 -0.58614 -0.00045 0.00000 -0.00921 -0.00921 -0.59536 D23 2.96935 -0.00102 0.00000 -0.01583 -0.01583 2.95352 D24 3.07307 0.00005 0.00000 -0.00118 -0.00118 3.07189 D25 0.34538 -0.00052 0.00000 -0.00779 -0.00780 0.33758 D26 0.57455 0.00071 0.00000 0.01126 0.01126 0.58581 D27 -3.07837 -0.00008 0.00000 0.00099 0.00100 -3.07738 D28 -2.98019 0.00119 0.00000 0.01715 0.01715 -2.96304 D29 -0.34993 0.00041 0.00000 0.00688 0.00688 -0.34304 D30 1.14465 -0.00050 0.00000 -0.00722 -0.00722 1.13743 D31 -1.58304 -0.00108 0.00000 -0.01383 -0.01383 -1.59687 D32 0.01302 -0.00003 0.00000 -0.00068 -0.00068 0.01234 D33 -2.08318 0.00001 0.00000 -0.00050 -0.00049 -2.08368 D34 2.18060 0.00001 0.00000 0.00012 0.00013 2.18073 D35 -2.15511 -0.00007 0.00000 -0.00135 -0.00136 -2.15647 D36 2.03187 -0.00004 0.00000 -0.00117 -0.00117 2.03070 D37 0.01246 -0.00004 0.00000 -0.00054 -0.00054 0.01192 D38 2.10892 0.00000 0.00000 -0.00021 -0.00022 2.10870 D39 0.01271 0.00003 0.00000 -0.00003 -0.00003 0.01268 D40 -2.00669 0.00003 0.00000 0.00059 0.00060 -2.00610 D41 -1.15737 0.00079 0.00000 0.00898 0.00897 -1.14839 D42 1.57108 0.00127 0.00000 0.01486 0.01486 1.58594 Item Value Threshold Converged? Maximum Force 0.001270 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.036713 0.001800 NO RMS Displacement 0.006694 0.001200 NO Predicted change in Energy=-1.954932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096548 -0.566730 0.215190 2 6 0 0.079625 0.349389 1.234794 3 6 0 1.184745 0.299188 2.061676 4 6 0 0.916879 -1.544859 3.115349 5 6 0 -0.258210 -2.043352 2.585657 6 6 0 -0.345091 -2.418855 1.259387 7 1 0 -0.995831 -0.543858 -0.371215 8 1 0 -0.800047 0.840453 1.615228 9 1 0 -1.175379 -1.783192 3.086471 10 1 0 0.520797 -2.840794 0.783519 11 1 0 -1.285318 -2.747341 0.858019 12 1 0 0.768687 -0.939752 -0.300994 13 1 0 1.268568 0.985719 2.883061 14 1 0 2.121522 -0.032532 1.653439 15 1 0 1.852427 -1.924709 2.748351 16 1 0 0.938277 -1.200705 4.132307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381993 0.000000 3 C 2.408534 1.381139 0.000000 4 C 3.224079 2.797438 2.140674 0.000000 5 C 2.797438 2.768425 2.800744 1.381993 0.000000 6 C 2.140674 2.800744 3.220532 2.408534 1.381139 7 H 1.073827 2.129264 3.374107 4.100804 3.396418 8 H 2.105987 1.076892 2.105156 3.299683 3.090574 9 H 3.299683 3.090574 3.310090 2.105987 1.076892 10 H 2.423938 3.252007 3.454562 2.696991 2.119072 11 H 2.565437 3.405110 4.102602 3.375082 2.129621 12 H 1.074348 2.120221 2.700052 3.472681 3.256563 13 H 3.375082 2.129621 1.073790 2.565437 3.405110 14 H 2.696991 2.119072 1.074358 2.423938 3.252007 15 H 3.472681 3.256563 2.421371 1.074348 2.120221 16 H 4.100804 3.396418 2.568645 1.073827 2.129264 6 7 8 9 10 6 C 0.000000 7 H 2.568645 0.000000 8 H 3.310090 2.429116 0.000000 9 H 2.105156 3.677469 3.031327 0.000000 10 H 1.074358 2.984876 3.998493 3.049446 0.000000 11 H 1.073790 2.539716 3.698800 2.430570 1.810065 12 H 2.421371 1.809748 3.049912 3.995710 2.202630 13 H 4.102602 4.249403 2.430570 3.698800 4.428255 14 H 3.454562 3.752142 3.049446 3.998493 3.347449 15 H 2.700052 4.444212 3.995710 3.049912 2.544212 16 H 3.374107 4.945092 3.677469 2.429116 3.752142 11 12 13 14 15 11 H 0.000000 12 H 2.971469 0.000000 13 H 4.955691 3.754401 0.000000 14 H 4.428255 2.544212 1.810065 0.000000 15 H 3.754401 3.382771 2.971469 2.202630 0.000000 16 H 4.249403 4.444212 2.539716 2.984876 1.809748 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.611245 1.491661 0.174973 2 6 0 -0.611245 1.241943 -0.419220 3 6 0 -1.551378 0.431489 0.186467 4 6 0 -0.611245 -1.491661 0.174973 5 6 0 0.611245 -1.241943 -0.419220 6 6 0 1.551378 -0.431489 0.186467 7 1 0 1.347882 2.072848 -0.347226 8 1 0 -0.673891 1.357610 -1.488047 9 1 0 0.673891 -1.357610 -1.488047 10 1 0 1.617910 -0.428628 1.258759 11 1 0 2.469288 -0.205752 -0.322954 12 1 0 0.662801 1.556110 1.246146 13 1 0 -2.469288 0.205752 -0.322954 14 1 0 -1.617910 0.428628 1.258759 15 1 0 -0.662801 -1.556110 1.246146 16 1 0 -1.347882 -2.072848 -0.347226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5384655 3.7710825 2.3914707 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 229.0480068937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602584437 A.U. after 9 cycles Convg = 0.7890D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368930 0.000240311 0.000194602 2 6 -0.000223190 -0.002450232 0.000622232 3 6 -0.000215711 0.000046468 0.000627564 4 6 -0.000429247 0.000093391 0.000196859 5 6 0.000924136 0.002157181 -0.000966006 6 6 -0.000551495 0.000274285 -0.000251293 7 1 -0.000025571 -0.000101662 -0.000005455 8 1 0.000798785 0.001711174 -0.001365606 9 1 0.000265465 -0.002156115 0.000843652 10 1 -0.000240291 -0.000530967 0.000083103 11 1 -0.000024345 0.000038932 -0.000019333 12 1 -0.000084733 0.000359584 -0.000334927 13 1 -0.000019659 -0.000020535 0.000040915 14 1 0.000156831 0.000565860 -0.000042171 15 1 -0.000015322 -0.000317753 0.000383998 16 1 0.000053278 0.000090078 -0.000008134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002450232 RMS 0.000740345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000925566 RMS 0.000349304 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 12 13 14 15 16 Eigenvalues --- -0.20360 -0.05385 0.00863 0.01076 0.01212 Eigenvalues --- 0.02016 0.02077 0.02380 0.02420 0.02602 Eigenvalues --- 0.02605 0.02663 0.02950 0.03720 0.05291 Eigenvalues --- 0.05488 0.05874 0.06075 0.06671 0.06874 Eigenvalues --- 0.07325 0.08312 0.09168 0.11256 0.13045 Eigenvalues --- 0.14419 0.16080 0.28022 0.31799 0.32264 Eigenvalues --- 0.35022 0.35141 0.35225 0.35427 0.35760 Eigenvalues --- 0.35765 0.35890 0.35931 0.39650 0.44505 Eigenvalues --- 0.44817 0.672431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23306 -0.00287 -0.00425 -0.23206 -0.00120 R6 R7 R8 R9 R10 1 0.56839 0.00235 0.00424 -0.23306 0.00425 R11 R12 R13 R14 R15 1 0.00287 0.23206 0.00120 -0.00424 -0.00235 R16 A1 A2 A3 A4 1 -0.56839 -0.03183 -0.02833 0.00542 0.00226 A5 A6 A7 A8 A9 1 -0.00083 -0.00067 -0.09504 0.03476 0.02619 A10 A11 A12 A13 A14 1 -0.00190 -0.00841 -0.00728 -0.08694 -0.01734 A15 A16 A17 A18 A19 1 -0.00270 0.02833 0.03183 -0.00542 -0.00226 A20 A21 A22 A23 A24 1 0.00083 0.00067 -0.02619 -0.03476 0.00728 A25 A26 A27 A28 A29 1 0.08694 0.00270 0.01734 0.09504 0.00841 A30 D1 D2 D3 D4 1 0.00190 0.09993 0.09801 -0.01246 -0.01438 D5 D6 D7 D8 D9 1 0.04248 0.09519 -0.01550 0.04436 0.09706 D10 D11 D12 D13 D14 1 -0.01363 -0.00112 0.00878 -0.00100 -0.00032 D15 D16 D17 D18 D19 1 0.00959 -0.00020 -0.00989 0.00002 -0.00977 D20 D21 D22 D23 D24 1 -0.05064 -0.04873 0.01246 0.01438 -0.09993 D25 D26 D27 D28 D29 1 -0.09801 0.01550 -0.09519 0.01363 -0.09706 D30 D31 D32 D33 D34 1 0.05064 0.04873 0.00112 0.00989 0.00032 D35 D36 D37 D38 D39 1 0.00100 0.00977 0.00020 -0.00878 -0.00002 D40 D41 D42 1 -0.00959 -0.04248 -0.04436 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05306 0.23306 0.00000 -0.20360 2 R2 0.00409 -0.00287 0.00000 -0.05385 3 R3 0.00300 -0.00425 -0.00218 0.00863 4 R4 -0.05333 -0.23206 -0.00109 0.01076 5 R5 0.00000 -0.00120 0.00000 0.01212 6 R6 0.58218 0.56839 0.00000 0.02016 7 R7 -0.00409 0.00235 0.00000 0.02077 8 R8 -0.00300 0.00424 0.00000 0.02380 9 R9 -0.05306 -0.23306 -0.00119 0.02420 10 R10 -0.00300 0.00425 -0.00016 0.02602 11 R11 -0.00409 0.00287 0.00000 0.02605 12 R12 0.05333 0.23206 -0.00007 0.02663 13 R13 0.00000 0.00120 0.00000 0.02950 14 R14 0.00300 -0.00424 0.00027 0.03720 15 R15 0.00409 -0.00235 0.00001 0.05291 16 R16 -0.58218 -0.56839 0.00000 0.05488 17 A1 -0.03639 -0.03183 0.00000 0.05874 18 A2 -0.00722 -0.02833 0.00000 0.06075 19 A3 -0.02677 0.00542 -0.00004 0.06671 20 A4 -0.00104 0.00226 0.00000 0.06874 21 A5 -0.00624 -0.00083 -0.00007 0.07325 22 A6 0.00722 -0.00067 0.00015 0.08312 23 A7 -0.10915 -0.09504 0.00010 0.09168 24 A8 0.05114 0.03476 0.00000 0.11256 25 A9 0.02213 0.02619 0.00000 0.13045 26 A10 -0.05130 -0.00190 0.00035 0.14419 27 A11 -0.00954 -0.00841 -0.00031 0.16080 28 A12 0.01311 -0.00728 0.00000 0.28022 29 A13 -0.11032 -0.08694 0.00000 0.31799 30 A14 0.00880 -0.01734 0.00015 0.32264 31 A15 -0.03323 -0.00270 -0.00001 0.35022 32 A16 0.00722 0.02833 0.00000 0.35141 33 A17 0.03639 0.03183 0.00000 0.35225 34 A18 0.02677 -0.00542 -0.00008 0.35427 35 A19 0.00104 -0.00226 -0.00005 0.35760 36 A20 0.00624 0.00083 0.00000 0.35765 37 A21 -0.00722 0.00067 -0.00013 0.35890 38 A22 -0.02213 -0.02619 0.00000 0.35931 39 A23 -0.05114 -0.03476 0.00000 0.39650 40 A24 -0.01311 0.00728 0.00033 0.44505 41 A25 0.11032 0.08694 0.00083 0.44817 42 A26 0.03323 0.00270 0.00148 0.67243 43 A27 -0.00880 0.01734 0.000001000.00000 44 A28 0.10915 0.09504 0.000001000.00000 45 A29 0.00954 0.00841 0.000001000.00000 46 A30 0.05130 0.00190 0.000001000.00000 47 D1 0.15736 0.09993 0.000001000.00000 48 D2 0.15588 0.09801 0.000001000.00000 49 D3 0.00299 -0.01246 0.000001000.00000 50 D4 0.00152 -0.01438 0.000001000.00000 51 D5 0.05637 0.04248 0.000001000.00000 52 D6 0.17269 0.09519 0.000001000.00000 53 D7 -0.01269 -0.01550 0.000001000.00000 54 D8 0.05485 0.04436 0.000001000.00000 55 D9 0.17117 0.09706 0.000001000.00000 56 D10 -0.01421 -0.01363 0.000001000.00000 57 D11 -0.00035 -0.00112 0.000001000.00000 58 D12 -0.00883 0.00878 0.000001000.00000 59 D13 0.01653 -0.00100 0.000001000.00000 60 D14 -0.00717 -0.00032 0.000001000.00000 61 D15 -0.01565 0.00959 0.000001000.00000 62 D16 0.00972 -0.00020 0.000001000.00000 63 D17 -0.00218 -0.00989 0.000001000.00000 64 D18 -0.01066 0.00002 0.000001000.00000 65 D19 0.01471 -0.00977 0.000001000.00000 66 D20 -0.05590 -0.05064 0.000001000.00000 67 D21 -0.05443 -0.04873 0.000001000.00000 68 D22 -0.00299 0.01246 0.000001000.00000 69 D23 -0.00152 0.01438 0.000001000.00000 70 D24 -0.15736 -0.09993 0.000001000.00000 71 D25 -0.15588 -0.09801 0.000001000.00000 72 D26 0.01269 0.01550 0.000001000.00000 73 D27 -0.17269 -0.09519 0.000001000.00000 74 D28 0.01421 0.01363 0.000001000.00000 75 D29 -0.17117 -0.09706 0.000001000.00000 76 D30 0.05590 0.05064 0.000001000.00000 77 D31 0.05443 0.04873 0.000001000.00000 78 D32 0.00035 0.00112 0.000001000.00000 79 D33 0.00218 0.00989 0.000001000.00000 80 D34 0.00717 0.00032 0.000001000.00000 81 D35 -0.01653 0.00100 0.000001000.00000 82 D36 -0.01471 0.00977 0.000001000.00000 83 D37 -0.00972 0.00020 0.000001000.00000 84 D38 0.00883 -0.00878 0.000001000.00000 85 D39 0.01066 -0.00002 0.000001000.00000 86 D40 0.01565 -0.00959 0.000001000.00000 87 D41 -0.05637 -0.04248 0.000001000.00000 88 D42 -0.05485 -0.04436 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.38499028D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00444715 RMS(Int)= 0.00001904 Iteration 2 RMS(Cart)= 0.00001760 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61159 -0.00014 0.00000 -0.00036 -0.00036 2.61123 R2 2.02924 0.00002 0.00000 0.00001 0.00001 2.02925 R3 2.03022 -0.00003 0.00000 -0.00012 -0.00012 2.03010 R4 2.60997 0.00037 0.00000 0.00074 0.00074 2.61071 R5 2.03503 -0.00035 0.00000 -0.00020 -0.00020 2.03483 R6 4.04529 0.00022 0.00000 -0.00504 -0.00504 4.04025 R7 2.02917 0.00002 0.00000 -0.00002 -0.00002 2.02915 R8 2.03024 -0.00002 0.00000 -0.00011 -0.00010 2.03014 R9 2.61159 -0.00014 0.00000 -0.00036 -0.00036 2.61123 R10 2.03022 -0.00003 0.00000 -0.00012 -0.00012 2.03010 R11 2.02924 0.00002 0.00000 0.00001 0.00001 2.02925 R12 2.60997 0.00037 0.00000 0.00074 0.00074 2.61071 R13 2.03503 -0.00035 0.00000 -0.00020 -0.00020 2.03483 R14 2.03024 -0.00002 0.00000 -0.00011 -0.00010 2.03014 R15 2.02917 0.00002 0.00000 -0.00002 -0.00002 2.02915 R16 4.04529 0.00022 0.00000 -0.00504 -0.00504 4.04025 A1 2.08924 -0.00005 0.00000 -0.00035 -0.00035 2.08889 A2 2.07370 0.00006 0.00000 0.00046 0.00046 2.07416 A3 2.00366 -0.00009 0.00000 -0.00112 -0.00112 2.00254 A4 2.11719 0.00087 0.00000 0.00478 0.00477 2.12196 A5 2.04742 -0.00032 0.00000 -0.00063 -0.00064 2.04679 A6 2.04731 -0.00032 0.00000 -0.00126 -0.00127 2.04605 A7 1.79864 0.00002 0.00000 0.00101 0.00100 1.79964 A8 2.09115 0.00000 0.00000 0.00008 0.00008 2.09123 A9 2.07306 -0.00005 0.00000 0.00043 0.00043 2.07349 A10 1.75586 0.00032 0.00000 0.00135 0.00135 1.75722 A11 1.60096 -0.00008 0.00000 -0.00071 -0.00071 1.60025 A12 2.00425 -0.00009 0.00000 -0.00141 -0.00142 2.00283 A13 1.80130 -0.00012 0.00000 0.00057 0.00056 1.80186 A14 1.59826 -0.00011 0.00000 -0.00031 -0.00031 1.59795 A15 1.75949 0.00038 0.00000 0.00169 0.00169 1.76118 A16 2.07370 0.00006 0.00000 0.00045 0.00046 2.07416 A17 2.08924 -0.00005 0.00000 -0.00035 -0.00035 2.08889 A18 2.00366 -0.00009 0.00000 -0.00112 -0.00112 2.00254 A19 2.11719 0.00087 0.00000 0.00479 0.00477 2.12196 A20 2.04742 -0.00032 0.00000 -0.00063 -0.00064 2.04679 A21 2.04731 -0.00032 0.00000 -0.00126 -0.00127 2.04605 A22 2.07306 -0.00005 0.00000 0.00043 0.00043 2.07349 A23 2.09115 0.00000 0.00000 0.00008 0.00008 2.09123 A24 2.00425 -0.00009 0.00000 -0.00141 -0.00142 2.00283 A25 1.80130 -0.00012 0.00000 0.00057 0.00056 1.80186 A26 1.75949 0.00038 0.00000 0.00169 0.00169 1.76118 A27 1.59826 -0.00011 0.00000 -0.00031 -0.00031 1.59795 A28 1.79864 0.00002 0.00000 0.00101 0.00100 1.79964 A29 1.60096 -0.00008 0.00000 -0.00071 -0.00071 1.60025 A30 1.75586 0.00032 0.00000 0.00135 0.00135 1.75722 D1 3.07189 -0.00001 0.00000 -0.00180 -0.00180 3.07009 D2 0.33758 -0.00055 0.00000 -0.00936 -0.00936 0.32822 D3 -0.59536 -0.00021 0.00000 -0.00424 -0.00424 -0.59960 D4 2.95352 -0.00075 0.00000 -0.01180 -0.01180 2.94172 D5 -1.14839 0.00034 0.00000 0.00423 0.00423 -1.14416 D6 -3.07738 -0.00007 0.00000 0.00180 0.00181 -3.07557 D7 0.58581 0.00024 0.00000 0.00412 0.00412 0.58993 D8 1.58594 0.00088 0.00000 0.01193 0.01193 1.59786 D9 -0.34304 0.00047 0.00000 0.00950 0.00950 -0.33354 D10 -2.96304 0.00078 0.00000 0.01182 0.01182 -2.95123 D11 0.01234 -0.00011 0.00000 -0.00050 -0.00050 0.01185 D12 2.10870 -0.00010 0.00000 -0.00002 -0.00002 2.10868 D13 -2.15647 -0.00017 0.00000 -0.00103 -0.00103 -2.15750 D14 2.18073 0.00003 0.00000 0.00053 0.00053 2.18127 D15 -2.00610 0.00004 0.00000 0.00101 0.00101 -2.00508 D16 0.01192 -0.00003 0.00000 0.00000 0.00000 0.01192 D17 -2.08368 -0.00004 0.00000 -0.00091 -0.00091 -2.08459 D18 0.01268 -0.00003 0.00000 -0.00043 -0.00043 0.01225 D19 2.03070 -0.00010 0.00000 -0.00144 -0.00144 2.02925 D20 1.13743 -0.00039 0.00000 -0.00413 -0.00413 1.13330 D21 -1.59687 -0.00093 0.00000 -0.01169 -0.01169 -1.60856 D22 -0.59536 -0.00021 0.00000 -0.00424 -0.00424 -0.59960 D23 2.95352 -0.00075 0.00000 -0.01180 -0.01180 2.94172 D24 3.07189 -0.00001 0.00000 -0.00180 -0.00180 3.07009 D25 0.33758 -0.00055 0.00000 -0.00936 -0.00936 0.32822 D26 0.58581 0.00024 0.00000 0.00412 0.00412 0.58993 D27 -3.07738 -0.00007 0.00000 0.00180 0.00181 -3.07557 D28 -2.96304 0.00078 0.00000 0.01182 0.01182 -2.95123 D29 -0.34304 0.00047 0.00000 0.00950 0.00950 -0.33354 D30 1.13743 -0.00039 0.00000 -0.00413 -0.00413 1.13330 D31 -1.59687 -0.00093 0.00000 -0.01169 -0.01169 -1.60856 D32 0.01234 -0.00011 0.00000 -0.00050 -0.00050 0.01185 D33 -2.08368 -0.00004 0.00000 -0.00091 -0.00091 -2.08459 D34 2.18073 0.00003 0.00000 0.00053 0.00053 2.18127 D35 -2.15647 -0.00017 0.00000 -0.00103 -0.00103 -2.15750 D36 2.03070 -0.00010 0.00000 -0.00144 -0.00144 2.02925 D37 0.01192 -0.00003 0.00000 0.00000 0.00000 0.01192 D38 2.10870 -0.00010 0.00000 -0.00002 -0.00002 2.10868 D39 0.01268 -0.00003 0.00000 -0.00043 -0.00043 0.01225 D40 -2.00610 0.00004 0.00000 0.00101 0.00101 -2.00508 D41 -1.14839 0.00034 0.00000 0.00422 0.00423 -1.14416 D42 1.58594 0.00088 0.00000 0.01192 0.01193 1.59786 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.020641 0.001800 NO RMS Displacement 0.004445 0.001200 NO Predicted change in Energy=-1.071432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098008 -0.568287 0.214555 2 6 0 0.081992 0.347860 1.233209 3 6 0 1.184791 0.298759 2.063901 4 6 0 0.917636 -1.543008 3.116328 5 6 0 -0.255230 -2.044058 2.584620 6 6 0 -0.346362 -2.417915 1.257762 7 1 0 -0.997909 -0.542713 -0.370797 8 1 0 -0.794984 0.848056 1.607615 9 1 0 -1.172503 -1.794115 3.090191 10 1 0 0.517265 -2.840674 0.778649 11 1 0 -1.287679 -2.746454 0.859036 12 1 0 0.765053 -0.942907 -0.303971 13 1 0 1.266363 0.986741 2.884283 14 1 0 2.123367 -0.031946 1.659136 15 1 0 1.854853 -1.921048 2.751921 16 1 0 0.936452 -1.200219 4.133804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381803 0.000000 3 C 2.411933 1.381530 0.000000 4 C 3.225198 2.796395 2.138009 0.000000 5 C 2.796395 2.767906 2.798857 1.381803 0.000000 6 C 2.138009 2.798857 3.220964 2.411933 1.381530 7 H 1.073832 2.128883 3.376390 4.102433 3.397072 8 H 2.105331 1.076784 2.104621 3.305522 3.100032 9 H 3.305522 3.100032 3.315151 2.105331 1.076784 10 H 2.420848 3.250052 3.457384 2.703512 2.119641 11 H 2.564193 3.404524 4.103429 3.377435 2.130012 12 H 1.074283 2.120277 2.706425 3.475896 3.255375 13 H 3.377435 2.130012 1.073778 2.564193 3.404524 14 H 2.703512 2.119641 1.074303 2.420848 3.250052 15 H 3.475896 3.255375 2.418657 1.074283 2.120277 16 H 4.102433 3.397072 2.567704 1.073832 2.128883 6 7 8 9 10 6 C 0.000000 7 H 2.567704 0.000000 8 H 3.315151 2.426836 0.000000 9 H 2.104621 3.684417 3.053133 0.000000 10 H 1.074303 2.982886 4.001989 3.048578 0.000000 11 H 1.073778 2.540263 3.704541 2.428635 1.809189 12 H 2.418657 1.809049 3.048840 3.999876 2.198860 13 H 4.103429 4.249907 2.428635 3.704541 4.432150 14 H 3.457384 3.758175 3.048578 4.001989 3.353173 15 H 2.706425 4.448531 3.999876 3.048840 2.555123 16 H 3.376390 4.946261 3.684417 2.426836 3.758175 11 12 13 14 15 11 H 0.000000 12 H 2.969693 0.000000 13 H 4.955956 3.760295 0.000000 14 H 4.432150 2.555123 1.809189 0.000000 15 H 3.760295 3.388642 2.969693 2.198860 0.000000 16 H 4.249907 4.448531 2.540263 2.982886 1.809049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.611912 1.491992 0.174113 2 6 0 -0.611912 1.241326 -0.416481 3 6 0 -1.552588 0.427927 0.185296 4 6 0 -0.611912 -1.491992 0.174113 5 6 0 0.611912 -1.241326 -0.416481 6 6 0 1.552588 -0.427927 0.185296 7 1 0 1.345886 2.074841 -0.349990 8 1 0 -0.679679 1.366909 -1.483767 9 1 0 0.679679 -1.366909 -1.483767 10 1 0 1.622427 -0.422700 1.257314 11 1 0 2.469631 -0.203220 -0.326112 12 1 0 0.666788 1.557600 1.244985 13 1 0 -2.469631 0.203220 -0.326112 14 1 0 -1.622427 0.422700 1.257314 15 1 0 -0.666788 -1.557600 1.244985 16 1 0 -1.345886 -2.074841 -0.349990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5322051 3.7768358 2.3897053 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 229.0346087731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602681167 A.U. after 9 cycles Convg = 0.3535D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184401 0.000203389 0.000195384 2 6 -0.000299709 -0.001072965 0.000738810 3 6 -0.000241207 -0.000215147 -0.000093453 4 6 -0.000179394 -0.000205482 -0.000197840 5 6 -0.000001944 0.001199080 -0.000590867 6 6 0.000092230 0.000277431 0.000166517 7 1 -0.000053229 -0.000004227 0.000035425 8 1 0.000544914 0.001274644 -0.001023097 9 1 0.000181112 -0.001578181 0.000667022 10 1 -0.000109653 -0.000432616 0.000083498 11 1 -0.000099452 0.000025156 0.000147200 12 1 0.000004859 0.000248312 -0.000247241 13 1 -0.000157962 0.000082463 -0.000020953 14 1 0.000152419 0.000414736 -0.000104472 15 1 0.000026656 -0.000261487 0.000231784 16 1 -0.000044043 0.000044894 0.000012281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001578181 RMS 0.000472022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000662034 RMS 0.000252401 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 12 13 14 15 16 17 Eigenvalues --- -0.20357 -0.05385 0.00948 0.01212 0.01399 Eigenvalues --- 0.02016 0.02077 0.02115 0.02380 0.02604 Eigenvalues --- 0.02632 0.02664 0.02949 0.03716 0.05291 Eigenvalues --- 0.05488 0.05872 0.06075 0.06647 0.06877 Eigenvalues --- 0.07286 0.08232 0.09165 0.11297 0.13036 Eigenvalues --- 0.15020 0.16359 0.28024 0.31799 0.32255 Eigenvalues --- 0.35022 0.35141 0.35225 0.35432 0.35761 Eigenvalues --- 0.35764 0.35892 0.35931 0.39648 0.44475 Eigenvalues --- 0.45025 0.669241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23304 -0.00287 -0.00425 -0.23206 -0.00120 R6 R7 R8 R9 R10 1 0.56859 0.00235 0.00423 -0.23304 0.00425 R11 R12 R13 R14 R15 1 0.00287 0.23206 0.00120 -0.00423 -0.00235 R16 A1 A2 A3 A4 1 -0.56859 -0.03197 -0.02837 0.00536 0.00227 A5 A6 A7 A8 A9 1 -0.00082 -0.00070 -0.09502 0.03490 0.02623 A10 A11 A12 A13 A14 1 -0.00211 -0.00817 -0.00725 -0.08692 -0.01710 A15 A16 A17 A18 A19 1 -0.00293 0.02837 0.03197 -0.00536 -0.00227 A20 A21 A22 A23 A24 1 0.00082 0.00070 -0.02623 -0.03490 0.00725 A25 A26 A27 A28 A29 1 0.08692 0.00293 0.01710 0.09502 0.00817 A30 D1 D2 D3 D4 1 0.00211 0.09978 0.09788 -0.01257 -0.01447 D5 D6 D7 D8 D9 1 0.04212 0.09507 -0.01561 0.04400 0.09694 D10 D11 D12 D13 D14 1 -0.01373 -0.00111 0.00889 -0.00084 -0.00047 D15 D16 D17 D18 D19 1 0.00953 -0.00020 -0.00998 0.00002 -0.00972 D20 D21 D22 D23 D24 1 -0.05028 -0.04838 0.01257 0.01447 -0.09978 D25 D26 D27 D28 D29 1 -0.09788 0.01561 -0.09507 0.01373 -0.09694 D30 D31 D32 D33 D34 1 0.05028 0.04838 0.00111 0.00998 0.00047 D35 D36 D37 D38 D39 1 0.00084 0.00972 0.00020 -0.00889 -0.00002 D40 D41 D42 1 -0.00953 -0.04212 -0.04400 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05300 0.23304 0.00000 -0.20357 2 R2 0.00409 -0.00287 0.00000 -0.05385 3 R3 0.00300 -0.00425 -0.00097 0.00948 4 R4 -0.05330 -0.23206 0.00000 0.01212 5 R5 0.00000 -0.00120 0.00176 0.01399 6 R6 0.58239 0.56859 0.00000 0.02016 7 R7 -0.00409 0.00235 0.00000 0.02077 8 R8 -0.00300 0.00423 0.00023 0.02115 9 R9 -0.05300 -0.23304 0.00000 0.02380 10 R10 -0.00300 0.00425 0.00000 0.02604 11 R11 -0.00409 0.00287 0.00023 0.02632 12 R12 0.05330 0.23206 -0.00002 0.02664 13 R13 0.00000 0.00120 0.00000 0.02949 14 R14 0.00300 -0.00423 -0.00015 0.03716 15 R15 0.00409 -0.00235 0.00001 0.05291 16 R16 -0.58239 -0.56859 0.00000 0.05488 17 A1 -0.03660 -0.03197 0.00000 0.05872 18 A2 -0.00727 -0.02837 0.00000 0.06075 19 A3 -0.02680 0.00536 -0.00003 0.06647 20 A4 -0.00105 0.00227 0.00000 0.06877 21 A5 -0.00617 -0.00082 -0.00006 0.07286 22 A6 0.00717 -0.00070 0.00009 0.08232 23 A7 -0.10921 -0.09502 0.00005 0.09165 24 A8 0.05138 0.03490 0.00000 0.11297 25 A9 0.02220 0.02623 0.00000 0.13036 26 A10 -0.05147 -0.00211 -0.00056 0.15020 27 A11 -0.00927 -0.00817 0.00035 0.16359 28 A12 0.01314 -0.00725 0.00000 0.28024 29 A13 -0.11034 -0.08692 0.00000 0.31799 30 A14 0.00907 -0.01710 0.00000 0.32255 31 A15 -0.03345 -0.00293 0.00000 0.35022 32 A16 0.00727 0.02837 0.00000 0.35141 33 A17 0.03660 0.03197 0.00000 0.35225 34 A18 0.02680 -0.00536 0.00009 0.35432 35 A19 0.00105 -0.00227 0.00002 0.35761 36 A20 0.00617 0.00082 0.00000 0.35764 37 A21 -0.00717 0.00070 0.00005 0.35892 38 A22 -0.02220 -0.02623 0.00000 0.35931 39 A23 -0.05138 -0.03490 0.00000 0.39648 40 A24 -0.01314 0.00725 -0.00014 0.44475 41 A25 0.11034 0.08692 -0.00019 0.45025 42 A26 0.03345 0.00293 0.00095 0.66924 43 A27 -0.00907 0.01710 0.000001000.00000 44 A28 0.10921 0.09502 0.000001000.00000 45 A29 0.00927 0.00817 0.000001000.00000 46 A30 0.05147 0.00211 0.000001000.00000 47 D1 0.15718 0.09978 0.000001000.00000 48 D2 0.15576 0.09788 0.000001000.00000 49 D3 0.00285 -0.01257 0.000001000.00000 50 D4 0.00142 -0.01447 0.000001000.00000 51 D5 0.05597 0.04212 0.000001000.00000 52 D6 0.17254 0.09507 0.000001000.00000 53 D7 -0.01283 -0.01561 0.000001000.00000 54 D8 0.05449 0.04400 0.000001000.00000 55 D9 0.17106 0.09694 0.000001000.00000 56 D10 -0.01431 -0.01373 0.000001000.00000 57 D11 -0.00034 -0.00111 0.000001000.00000 58 D12 -0.00869 0.00889 0.000001000.00000 59 D13 0.01676 -0.00084 0.000001000.00000 60 D14 -0.00738 -0.00047 0.000001000.00000 61 D15 -0.01573 0.00953 0.000001000.00000 62 D16 0.00972 -0.00020 0.000001000.00000 63 D17 -0.00231 -0.00998 0.000001000.00000 64 D18 -0.01066 0.00002 0.000001000.00000 65 D19 0.01479 -0.00972 0.000001000.00000 66 D20 -0.05550 -0.05028 0.000001000.00000 67 D21 -0.05407 -0.04838 0.000001000.00000 68 D22 -0.00285 0.01257 0.000001000.00000 69 D23 -0.00142 0.01447 0.000001000.00000 70 D24 -0.15718 -0.09978 0.000001000.00000 71 D25 -0.15576 -0.09788 0.000001000.00000 72 D26 0.01283 0.01561 0.000001000.00000 73 D27 -0.17254 -0.09507 0.000001000.00000 74 D28 0.01431 0.01373 0.000001000.00000 75 D29 -0.17106 -0.09694 0.000001000.00000 76 D30 0.05550 0.05028 0.000001000.00000 77 D31 0.05407 0.04838 0.000001000.00000 78 D32 0.00034 0.00111 0.000001000.00000 79 D33 0.00231 0.00998 0.000001000.00000 80 D34 0.00738 0.00047 0.000001000.00000 81 D35 -0.01676 0.00084 0.000001000.00000 82 D36 -0.01479 0.00972 0.000001000.00000 83 D37 -0.00972 0.00020 0.000001000.00000 84 D38 0.00869 -0.00889 0.000001000.00000 85 D39 0.01066 -0.00002 0.000001000.00000 86 D40 0.01573 -0.00953 0.000001000.00000 87 D41 -0.05597 -0.04212 0.000001000.00000 88 D42 -0.05449 -0.04400 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.38473380D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00385284 RMS(Int)= 0.00001282 Iteration 2 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61123 -0.00019 0.00000 -0.00017 -0.00017 2.61106 R2 2.02925 0.00003 0.00000 0.00018 0.00018 2.02943 R3 2.03010 0.00004 0.00000 0.00007 0.00007 2.03017 R4 2.61071 -0.00021 0.00000 0.00009 0.00009 2.61081 R5 2.03483 -0.00021 0.00000 -0.00029 -0.00029 2.03453 R6 4.04025 0.00054 0.00000 -0.00010 -0.00010 4.04015 R7 2.02915 0.00002 0.00000 0.00020 0.00020 2.02934 R8 2.03014 0.00004 0.00000 0.00012 0.00012 2.03026 R9 2.61123 -0.00019 0.00000 -0.00017 -0.00017 2.61106 R10 2.03010 0.00004 0.00000 0.00007 0.00007 2.03017 R11 2.02925 0.00003 0.00000 0.00018 0.00018 2.02943 R12 2.61071 -0.00021 0.00000 0.00009 0.00009 2.61081 R13 2.03483 -0.00021 0.00000 -0.00029 -0.00029 2.03453 R14 2.03014 0.00004 0.00000 0.00012 0.00012 2.03026 R15 2.02915 0.00002 0.00000 0.00020 0.00020 2.02934 R16 4.04025 0.00054 0.00000 -0.00010 -0.00010 4.04015 A1 2.08889 -0.00013 0.00000 -0.00093 -0.00094 2.08795 A2 2.07416 0.00003 0.00000 -0.00010 -0.00010 2.07405 A3 2.00254 -0.00001 0.00000 -0.00049 -0.00049 2.00205 A4 2.12196 -0.00015 0.00000 -0.00204 -0.00204 2.11992 A5 2.04679 0.00010 0.00000 0.00187 0.00187 2.04866 A6 2.04605 0.00017 0.00000 0.00178 0.00177 2.04782 A7 1.79964 0.00023 0.00000 0.00258 0.00259 1.80223 A8 2.09123 -0.00015 0.00000 -0.00162 -0.00163 2.08961 A9 2.07349 -0.00004 0.00000 -0.00044 -0.00044 2.07305 A10 1.75722 0.00025 0.00000 0.00252 0.00252 1.75974 A11 1.60025 -0.00013 0.00000 -0.00052 -0.00052 1.59974 A12 2.00283 0.00001 0.00000 -0.00028 -0.00028 2.00255 A13 1.80186 0.00013 0.00000 0.00199 0.00199 1.80385 A14 1.59795 -0.00014 0.00000 -0.00062 -0.00062 1.59734 A15 1.76118 0.00022 0.00000 0.00155 0.00155 1.76273 A16 2.07416 0.00003 0.00000 -0.00010 -0.00010 2.07405 A17 2.08889 -0.00013 0.00000 -0.00094 -0.00094 2.08795 A18 2.00254 -0.00001 0.00000 -0.00049 -0.00049 2.00205 A19 2.12196 -0.00015 0.00000 -0.00204 -0.00204 2.11992 A20 2.04679 0.00010 0.00000 0.00187 0.00187 2.04866 A21 2.04605 0.00017 0.00000 0.00178 0.00177 2.04782 A22 2.07349 -0.00004 0.00000 -0.00043 -0.00044 2.07305 A23 2.09123 -0.00015 0.00000 -0.00162 -0.00163 2.08961 A24 2.00283 0.00001 0.00000 -0.00028 -0.00028 2.00255 A25 1.80186 0.00013 0.00000 0.00199 0.00199 1.80385 A26 1.76118 0.00022 0.00000 0.00155 0.00155 1.76273 A27 1.59795 -0.00014 0.00000 -0.00062 -0.00062 1.59734 A28 1.79964 0.00023 0.00000 0.00258 0.00259 1.80223 A29 1.60025 -0.00013 0.00000 -0.00052 -0.00052 1.59974 A30 1.75722 0.00025 0.00000 0.00252 0.00252 1.75974 D1 3.07009 0.00003 0.00000 -0.00053 -0.00053 3.06956 D2 0.32822 -0.00034 0.00000 -0.00547 -0.00547 0.32275 D3 -0.59960 -0.00019 0.00000 -0.00384 -0.00384 -0.60344 D4 2.94172 -0.00056 0.00000 -0.00878 -0.00878 2.93294 D5 -1.14416 0.00031 0.00000 0.00386 0.00386 -1.14030 D6 -3.07557 -0.00009 0.00000 -0.00032 -0.00032 -3.07589 D7 0.58993 0.00028 0.00000 0.00465 0.00465 0.59458 D8 1.59786 0.00066 0.00000 0.00882 0.00882 1.60669 D9 -0.33354 0.00026 0.00000 0.00464 0.00464 -0.32890 D10 -2.95123 0.00063 0.00000 0.00961 0.00961 -2.94162 D11 0.01185 -0.00007 0.00000 -0.00070 -0.00071 0.01114 D12 2.10868 -0.00005 0.00000 -0.00065 -0.00066 2.10803 D13 -2.15750 -0.00007 0.00000 -0.00111 -0.00111 -2.15861 D14 2.18127 -0.00004 0.00000 -0.00045 -0.00044 2.18082 D15 -2.00508 -0.00003 0.00000 -0.00040 -0.00039 -2.00548 D16 0.01192 -0.00004 0.00000 -0.00085 -0.00085 0.01107 D17 -2.08459 -0.00003 0.00000 -0.00054 -0.00054 -2.08513 D18 0.01225 -0.00001 0.00000 -0.00049 -0.00049 0.01176 D19 2.02925 -0.00003 0.00000 -0.00094 -0.00094 2.02831 D20 1.13330 -0.00028 0.00000 -0.00342 -0.00342 1.12989 D21 -1.60856 -0.00065 0.00000 -0.00836 -0.00836 -1.61692 D22 -0.59960 -0.00019 0.00000 -0.00384 -0.00384 -0.60344 D23 2.94172 -0.00056 0.00000 -0.00878 -0.00878 2.93294 D24 3.07009 0.00003 0.00000 -0.00053 -0.00053 3.06956 D25 0.32822 -0.00034 0.00000 -0.00547 -0.00547 0.32275 D26 0.58993 0.00028 0.00000 0.00465 0.00465 0.59458 D27 -3.07557 -0.00009 0.00000 -0.00032 -0.00032 -3.07589 D28 -2.95123 0.00063 0.00000 0.00961 0.00961 -2.94162 D29 -0.33354 0.00026 0.00000 0.00464 0.00464 -0.32890 D30 1.13330 -0.00028 0.00000 -0.00342 -0.00342 1.12989 D31 -1.60856 -0.00065 0.00000 -0.00836 -0.00836 -1.61692 D32 0.01185 -0.00007 0.00000 -0.00070 -0.00071 0.01114 D33 -2.08459 -0.00003 0.00000 -0.00054 -0.00054 -2.08513 D34 2.18127 -0.00004 0.00000 -0.00045 -0.00044 2.18082 D35 -2.15750 -0.00007 0.00000 -0.00111 -0.00111 -2.15861 D36 2.02925 -0.00003 0.00000 -0.00094 -0.00094 2.02831 D37 0.01192 -0.00004 0.00000 -0.00085 -0.00085 0.01107 D38 2.10868 -0.00005 0.00000 -0.00065 -0.00066 2.10803 D39 0.01225 -0.00001 0.00000 -0.00049 -0.00049 0.01176 D40 -2.00508 -0.00003 0.00000 -0.00040 -0.00039 -2.00548 D41 -1.14416 0.00031 0.00000 0.00387 0.00386 -1.14030 D42 1.59786 0.00066 0.00000 0.00883 0.00882 1.60669 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.020976 0.001800 NO RMS Displacement 0.003853 0.001200 NO Predicted change in Energy=-5.835183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097604 -0.567760 0.215033 2 6 0 0.082182 0.350503 1.231697 3 6 0 1.183789 0.298516 2.063875 4 6 0 0.917160 -1.543505 3.115885 5 6 0 -0.255666 -2.046598 2.586252 6 6 0 -0.346614 -2.417148 1.258403 7 1 0 -0.996619 -0.540962 -0.371797 8 1 0 -0.792561 0.858236 1.600701 9 1 0 -1.172725 -1.805215 3.096025 10 1 0 0.517018 -2.839801 0.779062 11 1 0 -1.287940 -2.747718 0.861096 12 1 0 0.765626 -0.943142 -0.302733 13 1 0 1.265574 0.988443 2.882738 14 1 0 2.122462 -0.032339 1.659287 15 1 0 1.854371 -1.920852 2.750638 16 1 0 0.936643 -1.202589 4.134077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381715 0.000000 3 C 2.410522 1.381579 0.000000 4 C 3.224402 2.799040 2.137957 0.000000 5 C 2.799040 2.773996 2.800799 1.381715 0.000000 6 C 2.137957 2.800799 3.219588 2.410522 1.381579 7 H 1.073926 2.128313 3.375115 4.102630 3.400883 8 H 2.106302 1.076629 2.105653 3.314708 3.114102 9 H 3.314708 3.114102 3.323278 2.106302 1.076629 10 H 2.420342 3.251461 3.456061 2.702080 2.119468 11 H 2.566420 3.407867 4.103129 3.375895 2.129159 12 H 1.074319 2.120163 2.705071 3.474241 3.256822 13 H 3.375895 2.129159 1.073883 2.566420 3.407867 14 H 2.702080 2.119468 1.074366 2.420342 3.251461 15 H 3.474241 3.256822 2.418040 1.074319 2.120163 16 H 4.102630 3.400883 2.569073 1.073926 2.128313 6 7 8 9 10 6 C 0.000000 7 H 2.569073 0.000000 8 H 3.323278 2.426962 0.000000 9 H 2.105653 3.695286 3.078066 0.000000 10 H 1.074366 2.983326 4.008187 3.048592 0.000000 11 H 1.073883 2.544537 3.714205 2.428269 1.809167 12 H 2.418040 1.808874 3.048930 4.006486 2.197590 13 H 4.103129 4.248364 2.428269 3.714205 4.431843 14 H 3.456061 3.756683 3.048592 4.008187 3.351729 15 H 2.705071 4.447678 4.006486 3.048930 2.553447 16 H 3.375115 4.947540 3.695286 2.426962 3.756683 11 12 13 14 15 11 H 0.000000 12 H 2.971217 0.000000 13 H 4.956447 3.758749 0.000000 14 H 4.431843 2.553447 1.809167 0.000000 15 H 3.758749 3.385906 2.971217 2.197590 0.000000 16 H 4.248364 4.447678 2.544537 2.983326 1.808874 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.612223 1.491434 0.174273 2 6 0 -0.612223 1.244567 -0.416424 3 6 0 -1.551554 0.429090 0.184754 4 6 0 -0.612223 -1.491434 0.174273 5 6 0 0.612223 -1.244567 -0.416424 6 6 0 1.551554 -0.429090 0.184754 7 1 0 1.346007 2.075525 -0.348905 8 1 0 -0.683821 1.378772 -1.482254 9 1 0 0.683821 -1.378772 -1.482254 10 1 0 1.621426 -0.423673 1.256832 11 1 0 2.469528 -0.207427 -0.326533 12 1 0 0.667235 1.555920 1.245243 13 1 0 -2.469528 0.207427 -0.326533 14 1 0 -1.621426 0.423673 1.256832 15 1 0 -0.667235 -1.555920 1.245243 16 1 0 -1.346007 -2.075525 -0.348905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370544 3.7690136 2.3875581 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9852270847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602734301 A.U. after 9 cycles Convg = 0.3819D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181587 0.000183900 -0.000170634 2 6 -0.000028601 -0.001384782 0.000790567 3 6 -0.000136057 0.000256543 0.000094125 4 6 -0.000065403 -0.000080638 0.000291769 5 6 0.000258400 0.001288708 -0.000903270 6 6 -0.000273002 -0.000085524 0.000106495 7 1 -0.000013840 -0.000081671 0.000001118 8 1 0.000415753 0.000951820 -0.000790738 9 1 0.000157441 -0.001191461 0.000509619 10 1 -0.000132006 -0.000250432 0.000031962 11 1 -0.000028997 0.000069622 -0.000008718 12 1 -0.000023233 0.000151998 -0.000122027 13 1 -0.000047069 -0.000037821 0.000046024 14 1 0.000071269 0.000275824 -0.000002174 15 1 -0.000014826 -0.000136086 0.000140693 16 1 0.000041758 0.000069999 -0.000014810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384782 RMS 0.000436317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000515868 RMS 0.000186308 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 12 13 14 15 16 17 18 Eigenvalues --- -0.20355 -0.05376 0.01051 0.01054 0.01212 Eigenvalues --- 0.02016 0.02076 0.02378 0.02471 0.02604 Eigenvalues --- 0.02652 0.02682 0.02948 0.03931 0.05288 Eigenvalues --- 0.05485 0.05869 0.06074 0.06603 0.06876 Eigenvalues --- 0.07234 0.08140 0.09164 0.11312 0.13026 Eigenvalues --- 0.15368 0.16467 0.28015 0.31798 0.32257 Eigenvalues --- 0.35022 0.35140 0.35225 0.35435 0.35762 Eigenvalues --- 0.35765 0.35898 0.35931 0.39647 0.44570 Eigenvalues --- 0.45148 0.662331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23301 -0.00287 -0.00425 -0.23204 -0.00120 R6 R7 R8 R9 R10 1 0.56872 0.00235 0.00423 -0.23301 0.00425 R11 R12 R13 R14 R15 1 0.00287 0.23204 0.00120 -0.00423 -0.00235 R16 A1 A2 A3 A4 1 -0.56872 -0.03213 -0.02845 0.00525 0.00228 A5 A6 A7 A8 A9 1 -0.00083 -0.00071 -0.09491 0.03515 0.02638 A10 A11 A12 A13 A14 1 -0.00225 -0.00826 -0.00709 -0.08678 -0.01714 A15 A16 A17 A18 A19 1 -0.00305 0.02845 0.03213 -0.00525 -0.00228 A20 A21 A22 A23 A24 1 0.00083 0.00071 -0.02638 -0.03515 0.00709 A25 A26 A27 A28 A29 1 0.08678 0.00305 0.01714 0.09491 0.00826 A30 D1 D2 D3 D4 1 0.00225 0.09967 0.09777 -0.01253 -0.01443 D5 D6 D7 D8 D9 1 0.04211 0.09494 -0.01554 0.04398 0.09680 D10 D11 D12 D13 D14 1 -0.01367 -0.00107 0.00896 -0.00071 -0.00059 D15 D16 D17 D18 D19 1 0.00944 -0.00023 -0.01001 0.00003 -0.00965 D20 D21 D22 D23 D24 1 -0.05023 -0.04833 0.01253 0.01443 -0.09967 D25 D26 D27 D28 D29 1 -0.09777 0.01554 -0.09494 0.01367 -0.09680 D30 D31 D32 D33 D34 1 0.05023 0.04833 0.00107 0.01001 0.00059 D35 D36 D37 D38 D39 1 0.00071 0.00965 0.00023 -0.00896 -0.00003 D40 D41 D42 1 -0.00944 -0.04211 -0.04398 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05299 0.23301 0.00000 -0.20355 2 R2 0.00409 -0.00287 0.00000 -0.05376 3 R3 0.00300 -0.00425 0.00139 0.01051 4 R4 -0.05329 -0.23204 -0.00020 0.01054 5 R5 0.00000 -0.00120 0.00000 0.01212 6 R6 0.58241 0.56872 0.00000 0.02016 7 R7 -0.00409 0.00235 0.00000 0.02076 8 R8 -0.00300 0.00423 0.00000 0.02378 9 R9 -0.05299 -0.23301 0.00041 0.02471 10 R10 -0.00300 0.00425 0.00000 0.02604 11 R11 -0.00409 0.00287 -0.00015 0.02652 12 R12 0.05329 0.23204 0.00024 0.02682 13 R13 0.00000 0.00120 0.00000 0.02948 14 R14 0.00300 -0.00423 0.00018 0.03931 15 R15 0.00409 -0.00235 -0.00002 0.05288 16 R16 -0.58241 -0.56872 0.00000 0.05485 17 A1 -0.03688 -0.03213 0.00000 0.05869 18 A2 -0.00738 -0.02845 0.00000 0.06074 19 A3 -0.02688 0.00525 -0.00004 0.06603 20 A4 -0.00105 0.00228 0.00000 0.06876 21 A5 -0.00619 -0.00083 -0.00006 0.07234 22 A6 0.00719 -0.00071 0.00006 0.08140 23 A7 -0.10925 -0.09491 0.00005 0.09164 24 A8 0.05186 0.03515 0.00000 0.11312 25 A9 0.02243 0.02638 0.00000 0.13026 26 A10 -0.05155 -0.00225 0.00023 0.15368 27 A11 -0.00937 -0.00826 -0.00013 0.16467 28 A12 0.01335 -0.00709 0.00000 0.28015 29 A13 -0.11034 -0.08678 0.00000 0.31798 30 A14 0.00905 -0.01714 0.00011 0.32257 31 A15 -0.03346 -0.00305 0.00000 0.35022 32 A16 0.00738 0.02845 0.00000 0.35140 33 A17 0.03688 0.03213 0.00000 0.35225 34 A18 0.02688 -0.00525 -0.00005 0.35435 35 A19 0.00105 -0.00228 -0.00002 0.35762 36 A20 0.00619 0.00083 0.00000 0.35765 37 A21 -0.00719 0.00071 -0.00007 0.35898 38 A22 -0.02243 -0.02638 0.00000 0.35931 39 A23 -0.05186 -0.03515 0.00000 0.39647 40 A24 -0.01335 0.00709 0.00041 0.44570 41 A25 0.11034 0.08678 0.00015 0.45148 42 A26 0.03346 0.00305 0.00071 0.66233 43 A27 -0.00905 0.01714 0.000001000.00000 44 A28 0.10925 0.09491 0.000001000.00000 45 A29 0.00937 0.00826 0.000001000.00000 46 A30 0.05155 0.00225 0.000001000.00000 47 D1 0.15709 0.09967 0.000001000.00000 48 D2 0.15568 0.09777 0.000001000.00000 49 D3 0.00286 -0.01253 0.000001000.00000 50 D4 0.00145 -0.01443 0.000001000.00000 51 D5 0.05604 0.04211 0.000001000.00000 52 D6 0.17238 0.09494 0.000001000.00000 53 D7 -0.01278 -0.01554 0.000001000.00000 54 D8 0.05457 0.04398 0.000001000.00000 55 D9 0.17091 0.09680 0.000001000.00000 56 D10 -0.01425 -0.01367 0.000001000.00000 57 D11 -0.00031 -0.00107 0.000001000.00000 58 D12 -0.00860 0.00896 0.000001000.00000 59 D13 0.01695 -0.00071 0.000001000.00000 60 D14 -0.00757 -0.00059 0.000001000.00000 61 D15 -0.01586 0.00944 0.000001000.00000 62 D16 0.00968 -0.00023 0.000001000.00000 63 D17 -0.00237 -0.01001 0.000001000.00000 64 D18 -0.01066 0.00003 0.000001000.00000 65 D19 0.01489 -0.00965 0.000001000.00000 66 D20 -0.05553 -0.05023 0.000001000.00000 67 D21 -0.05411 -0.04833 0.000001000.00000 68 D22 -0.00286 0.01253 0.000001000.00000 69 D23 -0.00145 0.01443 0.000001000.00000 70 D24 -0.15709 -0.09967 0.000001000.00000 71 D25 -0.15568 -0.09777 0.000001000.00000 72 D26 0.01278 0.01554 0.000001000.00000 73 D27 -0.17238 -0.09494 0.000001000.00000 74 D28 0.01425 0.01367 0.000001000.00000 75 D29 -0.17091 -0.09680 0.000001000.00000 76 D30 0.05553 0.05023 0.000001000.00000 77 D31 0.05411 0.04833 0.000001000.00000 78 D32 0.00031 0.00107 0.000001000.00000 79 D33 0.00237 0.01001 0.000001000.00000 80 D34 0.00757 0.00059 0.000001000.00000 81 D35 -0.01695 0.00071 0.000001000.00000 82 D36 -0.01489 0.00965 0.000001000.00000 83 D37 -0.00968 0.00023 0.000001000.00000 84 D38 0.00860 -0.00896 0.000001000.00000 85 D39 0.01066 -0.00003 0.000001000.00000 86 D40 0.01586 -0.00944 0.000001000.00000 87 D41 -0.05604 -0.04211 0.000001000.00000 88 D42 -0.05457 -0.04398 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.37560860D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240663 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61106 0.00011 0.00000 0.00034 0.00034 2.61141 R2 2.02943 0.00001 0.00000 -0.00001 -0.00001 2.02941 R3 2.03017 -0.00001 0.00000 -0.00005 -0.00005 2.03011 R4 2.61081 0.00002 0.00000 -0.00022 -0.00022 2.61059 R5 2.03453 -0.00016 0.00000 -0.00009 -0.00009 2.03444 R6 4.04015 0.00018 0.00000 -0.00130 -0.00131 4.03885 R7 2.02934 0.00001 0.00000 -0.00002 -0.00002 2.02933 R8 2.03026 -0.00002 0.00000 -0.00010 -0.00010 2.03016 R9 2.61106 0.00011 0.00000 0.00034 0.00034 2.61141 R10 2.03017 -0.00001 0.00000 -0.00005 -0.00005 2.03011 R11 2.02943 0.00001 0.00000 -0.00001 -0.00001 2.02941 R12 2.61081 0.00002 0.00000 -0.00022 -0.00022 2.61059 R13 2.03453 -0.00016 0.00000 -0.00009 -0.00009 2.03444 R14 2.03026 -0.00002 0.00000 -0.00010 -0.00010 2.03016 R15 2.02934 0.00001 0.00000 -0.00002 -0.00002 2.02933 R16 4.04015 0.00018 0.00000 -0.00130 -0.00131 4.03885 A1 2.08795 -0.00001 0.00000 -0.00020 -0.00020 2.08775 A2 2.07405 0.00002 0.00000 0.00032 0.00032 2.07437 A3 2.00205 -0.00004 0.00000 -0.00040 -0.00040 2.00165 A4 2.11992 0.00047 0.00000 0.00244 0.00243 2.12236 A5 2.04866 -0.00022 0.00000 -0.00083 -0.00083 2.04783 A6 2.04782 -0.00011 0.00000 0.00020 0.00020 2.04802 A7 1.80223 -0.00002 0.00000 0.00025 0.00025 1.80247 A8 2.08961 0.00000 0.00000 0.00025 0.00025 2.08986 A9 2.07305 -0.00001 0.00000 0.00023 0.00023 2.07328 A10 1.75974 0.00018 0.00000 0.00065 0.00065 1.76039 A11 1.59974 -0.00007 0.00000 -0.00068 -0.00067 1.59906 A12 2.00255 -0.00004 0.00000 -0.00064 -0.00064 2.00191 A13 1.80385 -0.00007 0.00000 0.00019 0.00019 1.80404 A14 1.59734 -0.00006 0.00000 -0.00052 -0.00052 1.59681 A15 1.76273 0.00017 0.00000 0.00085 0.00085 1.76358 A16 2.07405 0.00002 0.00000 0.00032 0.00032 2.07437 A17 2.08795 -0.00001 0.00000 -0.00020 -0.00020 2.08775 A18 2.00205 -0.00004 0.00000 -0.00040 -0.00040 2.00165 A19 2.11992 0.00047 0.00000 0.00244 0.00243 2.12236 A20 2.04866 -0.00022 0.00000 -0.00083 -0.00083 2.04783 A21 2.04782 -0.00011 0.00000 0.00020 0.00020 2.04802 A22 2.07305 -0.00001 0.00000 0.00023 0.00023 2.07328 A23 2.08961 0.00000 0.00000 0.00025 0.00025 2.08986 A24 2.00255 -0.00004 0.00000 -0.00064 -0.00064 2.00191 A25 1.80385 -0.00007 0.00000 0.00019 0.00019 1.80404 A26 1.76273 0.00017 0.00000 0.00085 0.00085 1.76358 A27 1.59734 -0.00006 0.00000 -0.00052 -0.00052 1.59681 A28 1.80223 -0.00002 0.00000 0.00025 0.00025 1.80247 A29 1.59974 -0.00007 0.00000 -0.00067 -0.00067 1.59906 A30 1.75974 0.00018 0.00000 0.00065 0.00065 1.76039 D1 3.06956 0.00002 0.00000 -0.00035 -0.00035 3.06921 D2 0.32275 -0.00033 0.00000 -0.00549 -0.00549 0.31726 D3 -0.60344 -0.00003 0.00000 -0.00104 -0.00104 -0.60448 D4 2.93294 -0.00038 0.00000 -0.00618 -0.00618 2.92676 D5 -1.14030 0.00018 0.00000 0.00212 0.00212 -1.13818 D6 -3.07589 -0.00002 0.00000 0.00102 0.00102 -3.07487 D7 0.59458 0.00009 0.00000 0.00154 0.00154 0.59612 D8 1.60669 0.00052 0.00000 0.00703 0.00703 1.61372 D9 -0.32890 0.00031 0.00000 0.00593 0.00593 -0.32297 D10 -2.94162 0.00042 0.00000 0.00645 0.00645 -2.93517 D11 0.01114 -0.00005 0.00000 -0.00059 -0.00060 0.01055 D12 2.10803 -0.00006 0.00000 -0.00038 -0.00038 2.10765 D13 -2.15861 -0.00009 0.00000 -0.00080 -0.00080 -2.15941 D14 2.18082 0.00001 0.00000 0.00005 0.00005 2.18087 D15 -2.00548 0.00001 0.00000 0.00027 0.00027 -2.00521 D16 0.01107 -0.00002 0.00000 -0.00016 -0.00016 0.01092 D17 -2.08513 -0.00002 0.00000 -0.00068 -0.00068 -2.08581 D18 0.01176 -0.00002 0.00000 -0.00046 -0.00047 0.01130 D19 2.02831 -0.00005 0.00000 -0.00089 -0.00089 2.02742 D20 1.12989 -0.00013 0.00000 -0.00144 -0.00145 1.12844 D21 -1.61692 -0.00048 0.00000 -0.00658 -0.00658 -1.62350 D22 -0.60344 -0.00003 0.00000 -0.00104 -0.00104 -0.60448 D23 2.93294 -0.00038 0.00000 -0.00618 -0.00618 2.92676 D24 3.06956 0.00002 0.00000 -0.00035 -0.00035 3.06921 D25 0.32275 -0.00033 0.00000 -0.00549 -0.00549 0.31726 D26 0.59458 0.00009 0.00000 0.00154 0.00154 0.59612 D27 -3.07589 -0.00002 0.00000 0.00102 0.00102 -3.07487 D28 -2.94162 0.00042 0.00000 0.00645 0.00645 -2.93517 D29 -0.32890 0.00031 0.00000 0.00593 0.00593 -0.32297 D30 1.12989 -0.00013 0.00000 -0.00144 -0.00145 1.12844 D31 -1.61692 -0.00048 0.00000 -0.00658 -0.00658 -1.62350 D32 0.01114 -0.00005 0.00000 -0.00060 -0.00060 0.01055 D33 -2.08513 -0.00002 0.00000 -0.00068 -0.00068 -2.08581 D34 2.18082 0.00001 0.00000 0.00005 0.00005 2.18087 D35 -2.15861 -0.00009 0.00000 -0.00081 -0.00080 -2.15941 D36 2.02831 -0.00005 0.00000 -0.00089 -0.00089 2.02742 D37 0.01107 -0.00002 0.00000 -0.00016 -0.00016 0.01092 D38 2.10803 -0.00006 0.00000 -0.00038 -0.00038 2.10765 D39 0.01176 -0.00002 0.00000 -0.00046 -0.00047 0.01130 D40 -2.00548 0.00001 0.00000 0.00026 0.00027 -2.00521 D41 -1.14030 0.00018 0.00000 0.00211 0.00212 -1.13818 D42 1.60669 0.00052 0.00000 0.00703 0.00703 1.61372 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.011430 0.001800 NO RMS Displacement 0.002406 0.001200 NO Predicted change in Energy=-3.203018D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098050 -0.568413 0.214652 2 6 0 0.083460 0.349964 1.231154 3 6 0 1.183714 0.298860 2.064987 4 6 0 0.917626 -1.542860 3.116258 5 6 0 -0.254443 -2.047105 2.585568 6 6 0 -0.347618 -2.417041 1.257821 7 1 0 -0.997197 -0.540135 -0.371896 8 1 0 -0.790120 0.862555 1.596026 9 1 0 -1.171028 -1.811263 3.098671 10 1 0 0.514866 -2.840010 0.776815 11 1 0 -1.289507 -2.747392 0.861695 12 1 0 0.764190 -0.945058 -0.303787 13 1 0 1.264319 0.989297 2.883523 14 1 0 2.123254 -0.031561 1.662201 15 1 0 1.855640 -1.918866 2.751774 16 1 0 0.935985 -1.202899 4.134782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381897 0.000000 3 C 2.412224 1.381465 0.000000 4 C 3.224975 2.798612 2.137266 0.000000 5 C 2.798612 2.773906 2.800509 1.381897 0.000000 6 C 2.137266 2.800509 3.220654 2.412224 1.381465 7 H 1.073919 2.128348 3.376194 4.103562 3.401358 8 H 2.105903 1.076580 2.105635 3.318663 3.119657 9 H 3.318663 3.119657 3.326550 2.105903 1.076580 10 H 2.419059 3.250918 3.458215 2.705144 2.119463 11 H 2.566356 3.408101 4.104192 3.377186 2.129201 12 H 1.074290 2.120500 2.708214 3.475286 3.255840 13 H 3.377186 2.129201 1.073873 2.566356 3.408101 14 H 2.705144 2.119463 1.074314 2.419059 3.250918 15 H 3.475286 3.255840 2.416913 1.074290 2.120500 16 H 4.103562 3.401358 2.569184 1.073919 2.128348 6 7 8 9 10 6 C 0.000000 7 H 2.569184 0.000000 8 H 3.326550 2.425518 0.000000 9 H 2.105635 3.700111 3.090685 0.000000 10 H 1.074314 2.982498 4.010372 3.048208 0.000000 11 H 1.073873 2.545423 3.717573 2.427846 1.808742 12 H 2.416913 1.808614 3.048383 4.009002 2.195610 13 H 4.104192 4.248691 2.427846 3.717573 4.434354 14 H 3.458215 3.759444 3.048208 4.010372 3.355325 15 H 2.708214 4.449370 4.009002 3.048383 2.558641 16 H 3.376194 4.948394 3.700111 2.425518 3.759444 11 12 13 14 15 11 H 0.000000 12 H 2.970594 0.000000 13 H 4.957083 3.761756 0.000000 14 H 4.434354 2.558641 1.808742 0.000000 15 H 3.761756 3.387627 2.970594 2.195610 0.000000 16 H 4.248691 4.449370 2.545423 2.982498 1.808614 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.612642 1.491571 0.174099 2 6 0 -0.612642 1.244310 -0.415122 3 6 0 -1.552416 0.427969 0.183925 4 6 0 -0.612642 -1.491571 0.174099 5 6 0 0.612642 -1.244310 -0.415122 6 6 0 1.552416 -0.427969 0.183925 7 1 0 1.345138 2.076597 -0.349826 8 1 0 -0.686357 1.384557 -1.479980 9 1 0 0.686357 -1.384557 -1.479980 10 1 0 1.623905 -0.421289 1.255837 11 1 0 2.469904 -0.206739 -0.328398 12 1 0 0.669365 1.555941 1.244957 13 1 0 -2.469904 0.206739 -0.328398 14 1 0 -1.623905 0.421289 1.255837 15 1 0 -0.669365 -1.555941 1.244957 16 1 0 -1.345138 -2.076597 -0.349826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5339102 3.7705393 2.3861487 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9638398366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602763726 A.U. after 8 cycles Convg = 0.7924D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137249 0.000291661 0.000035747 2 6 -0.000314678 -0.000845172 0.000369632 3 6 -0.000017558 0.000065124 -0.000073839 4 6 -0.000140387 -0.000290349 -0.000034208 5 6 0.000113153 0.000929425 -0.000270795 6 6 0.000005446 -0.000060060 0.000079779 7 1 -0.000025712 -0.000034560 0.000018570 8 1 0.000322067 0.000728434 -0.000537708 9 1 0.000075352 -0.000894587 0.000342797 10 1 -0.000061215 -0.000203210 0.000018054 11 1 -0.000065754 0.000055196 0.000079788 12 1 0.000014613 0.000117499 -0.000081802 13 1 -0.000115069 0.000020402 0.000008896 14 1 0.000082254 0.000194414 -0.000028372 15 1 -0.000006688 -0.000120812 0.000077915 16 1 -0.000003074 0.000046595 -0.000004452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929425 RMS 0.000293729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000367721 RMS 0.000133861 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 12 13 14 15 16 17 18 19 Eigenvalues --- -0.20354 -0.05376 0.00974 0.01213 0.01523 Eigenvalues --- 0.02016 0.02076 0.02264 0.02378 0.02603 Eigenvalues --- 0.02661 0.02684 0.02948 0.03790 0.05326 Eigenvalues --- 0.05485 0.05868 0.06074 0.06564 0.06878 Eigenvalues --- 0.07104 0.08059 0.09155 0.11337 0.13022 Eigenvalues --- 0.15765 0.16740 0.28017 0.31799 0.32243 Eigenvalues --- 0.35022 0.35140 0.35225 0.35439 0.35762 Eigenvalues --- 0.35764 0.35898 0.35931 0.39645 0.44460 Eigenvalues --- 0.45242 0.648301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23301 -0.00287 -0.00425 -0.23204 -0.00120 R6 R7 R8 R9 R10 1 0.56880 0.00235 0.00423 -0.23301 0.00425 R11 R12 R13 R14 R15 1 0.00287 0.23204 0.00120 -0.00423 -0.00235 R16 A1 A2 A3 A4 1 -0.56880 -0.03220 -0.02843 0.00524 0.00233 A5 A6 A7 A8 A9 1 -0.00086 -0.00074 -0.09490 0.03519 0.02637 A10 A11 A12 A13 A14 1 -0.00234 -0.00814 -0.00709 -0.08679 -0.01702 A15 A16 A17 A18 A19 1 -0.00315 0.02843 0.03220 -0.00524 -0.00233 A20 A21 A22 A23 A24 1 0.00086 0.00074 -0.02637 -0.03519 0.00709 A25 A26 A27 A28 A29 1 0.08679 0.00315 0.01702 0.09490 0.00814 A30 D1 D2 D3 D4 1 0.00234 0.09961 0.09771 -0.01259 -0.01449 D5 D6 D7 D8 D9 1 0.04193 0.09489 -0.01560 0.04381 0.09676 D10 D11 D12 D13 D14 1 -0.01372 -0.00104 0.00904 -0.00062 -0.00065 D15 D16 D17 D18 D19 1 0.00943 -0.00023 -0.01006 0.00002 -0.00963 D20 D21 D22 D23 D24 1 -0.05007 -0.04817 0.01259 0.01449 -0.09961 D25 D26 D27 D28 D29 1 -0.09771 0.01560 -0.09489 0.01372 -0.09676 D30 D31 D32 D33 D34 1 0.05007 0.04817 0.00104 0.01006 0.00065 D35 D36 D37 D38 D39 1 0.00062 0.00963 0.00023 -0.00904 -0.00002 D40 D41 D42 1 -0.00943 -0.04193 -0.04381 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05297 0.23301 0.00000 -0.20354 2 R2 0.00409 -0.00287 0.00000 -0.05376 3 R3 0.00300 -0.00425 -0.00048 0.00974 4 R4 -0.05328 -0.23204 0.00000 0.01213 5 R5 0.00000 -0.00120 -0.00099 0.01523 6 R6 0.58251 0.56880 0.00000 0.02016 7 R7 -0.00409 0.00235 0.00000 0.02076 8 R8 -0.00300 0.00423 -0.00007 0.02264 9 R9 -0.05297 -0.23301 0.00000 0.02378 10 R10 -0.00300 0.00425 0.00000 0.02603 11 R11 -0.00409 0.00287 -0.00005 0.02661 12 R12 0.05328 0.23204 0.00015 0.02684 13 R13 0.00000 0.00120 0.00000 0.02948 14 R14 0.00300 -0.00423 -0.00005 0.03790 15 R15 0.00409 -0.00235 0.00001 0.05326 16 R16 -0.58251 -0.56880 0.00000 0.05485 17 A1 -0.03698 -0.03220 0.00000 0.05868 18 A2 -0.00736 -0.02843 0.00000 0.06074 19 A3 -0.02687 0.00524 -0.00004 0.06564 20 A4 -0.00100 0.00233 0.00000 0.06878 21 A5 -0.00620 -0.00086 -0.00004 0.07104 22 A6 0.00715 -0.00074 0.00005 0.08059 23 A7 -0.10927 -0.09490 0.00000 0.09155 24 A8 0.05193 0.03519 0.00000 0.11337 25 A9 0.02242 0.02637 0.00000 0.13022 26 A10 -0.05161 -0.00234 0.00020 0.15765 27 A11 -0.00924 -0.00814 -0.00020 0.16740 28 A12 0.01333 -0.00709 0.00000 0.28017 29 A13 -0.11036 -0.08679 0.00000 0.31799 30 A14 0.00919 -0.01702 0.00001 0.32243 31 A15 -0.03357 -0.00315 0.00000 0.35022 32 A16 0.00736 0.02843 0.00000 0.35140 33 A17 0.03698 0.03220 0.00000 0.35225 34 A18 0.02687 -0.00524 0.00004 0.35439 35 A19 0.00100 -0.00233 0.00001 0.35762 36 A20 0.00620 0.00086 0.00000 0.35764 37 A21 -0.00715 0.00074 0.00002 0.35898 38 A22 -0.02242 -0.02637 0.00000 0.35931 39 A23 -0.05193 -0.03519 0.00000 0.39645 40 A24 -0.01333 0.00709 -0.00013 0.44460 41 A25 0.11036 0.08679 0.00002 0.45242 42 A26 0.03357 0.00315 0.00048 0.64830 43 A27 -0.00919 0.01702 0.000001000.00000 44 A28 0.10927 0.09490 0.000001000.00000 45 A29 0.00924 0.00814 0.000001000.00000 46 A30 0.05161 0.00234 0.000001000.00000 47 D1 0.15700 0.09961 0.000001000.00000 48 D2 0.15562 0.09771 0.000001000.00000 49 D3 0.00279 -0.01259 0.000001000.00000 50 D4 0.00140 -0.01449 0.000001000.00000 51 D5 0.05584 0.04193 0.000001000.00000 52 D6 0.17232 0.09489 0.000001000.00000 53 D7 -0.01285 -0.01560 0.000001000.00000 54 D8 0.05440 0.04381 0.000001000.00000 55 D9 0.17087 0.09676 0.000001000.00000 56 D10 -0.01430 -0.01372 0.000001000.00000 57 D11 -0.00028 -0.00104 0.000001000.00000 58 D12 -0.00851 0.00904 0.000001000.00000 59 D13 0.01708 -0.00062 0.000001000.00000 60 D14 -0.00767 -0.00065 0.000001000.00000 61 D15 -0.01590 0.00943 0.000001000.00000 62 D16 0.00968 -0.00023 0.000001000.00000 63 D17 -0.00243 -0.01006 0.000001000.00000 64 D18 -0.01066 0.00002 0.000001000.00000 65 D19 0.01492 -0.00963 0.000001000.00000 66 D20 -0.05533 -0.05007 0.000001000.00000 67 D21 -0.05395 -0.04817 0.000001000.00000 68 D22 -0.00279 0.01259 0.000001000.00000 69 D23 -0.00140 0.01449 0.000001000.00000 70 D24 -0.15700 -0.09961 0.000001000.00000 71 D25 -0.15562 -0.09771 0.000001000.00000 72 D26 0.01285 0.01560 0.000001000.00000 73 D27 -0.17232 -0.09489 0.000001000.00000 74 D28 0.01430 0.01372 0.000001000.00000 75 D29 -0.17087 -0.09676 0.000001000.00000 76 D30 0.05533 0.05007 0.000001000.00000 77 D31 0.05395 0.04817 0.000001000.00000 78 D32 0.00028 0.00104 0.000001000.00000 79 D33 0.00243 0.01006 0.000001000.00000 80 D34 0.00767 0.00065 0.000001000.00000 81 D35 -0.01708 0.00062 0.000001000.00000 82 D36 -0.01492 0.00963 0.000001000.00000 83 D37 -0.00968 0.00023 0.000001000.00000 84 D38 0.00851 -0.00904 0.000001000.00000 85 D39 0.01066 -0.00002 0.000001000.00000 86 D40 0.01590 -0.00943 0.000001000.00000 87 D41 -0.05584 -0.04193 0.000001000.00000 88 D42 -0.05440 -0.04381 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.37607225D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00195399 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61141 -0.00017 0.00000 -0.00040 -0.00040 2.61101 R2 2.02941 0.00001 0.00000 0.00006 0.00006 2.02947 R3 2.03011 0.00001 0.00000 0.00000 0.00000 2.03011 R4 2.61059 -0.00004 0.00000 0.00016 0.00016 2.61075 R5 2.03444 -0.00010 0.00000 -0.00013 -0.00013 2.03431 R6 4.03885 0.00031 0.00000 0.00077 0.00077 4.03962 R7 2.02933 0.00001 0.00000 0.00008 0.00008 2.02940 R8 2.03016 0.00002 0.00000 0.00005 0.00005 2.03021 R9 2.61141 -0.00017 0.00000 -0.00040 -0.00040 2.61101 R10 2.03011 0.00001 0.00000 0.00000 0.00000 2.03011 R11 2.02941 0.00001 0.00000 0.00006 0.00006 2.02947 R12 2.61059 -0.00004 0.00000 0.00016 0.00016 2.61075 R13 2.03444 -0.00010 0.00000 -0.00013 -0.00013 2.03431 R14 2.03016 0.00002 0.00000 0.00005 0.00005 2.03021 R15 2.02933 0.00001 0.00000 0.00008 0.00008 2.02940 R16 4.03885 0.00031 0.00000 0.00077 0.00077 4.03962 A1 2.08775 -0.00005 0.00000 -0.00023 -0.00023 2.08751 A2 2.07437 0.00002 0.00000 -0.00003 -0.00003 2.07435 A3 2.00165 0.00000 0.00000 -0.00015 -0.00015 2.00150 A4 2.12236 -0.00003 0.00000 -0.00053 -0.00053 2.12183 A5 2.04783 0.00007 0.00000 0.00126 0.00126 2.04909 A6 2.04802 0.00004 0.00000 0.00041 0.00040 2.04842 A7 1.80247 0.00009 0.00000 0.00090 0.00090 1.80337 A8 2.08986 -0.00006 0.00000 -0.00073 -0.00073 2.08913 A9 2.07328 -0.00002 0.00000 -0.00004 -0.00004 2.07324 A10 1.76039 0.00012 0.00000 0.00119 0.00119 1.76158 A11 1.59906 -0.00007 0.00000 -0.00049 -0.00049 1.59858 A12 2.00191 0.00001 0.00000 -0.00005 -0.00005 2.00185 A13 1.80404 0.00005 0.00000 0.00073 0.00073 1.80477 A14 1.59681 -0.00008 0.00000 -0.00047 -0.00047 1.59634 A15 1.76358 0.00010 0.00000 0.00050 0.00050 1.76408 A16 2.07437 0.00002 0.00000 -0.00003 -0.00003 2.07435 A17 2.08775 -0.00005 0.00000 -0.00023 -0.00023 2.08751 A18 2.00165 0.00000 0.00000 -0.00015 -0.00015 2.00150 A19 2.12236 -0.00003 0.00000 -0.00053 -0.00053 2.12183 A20 2.04783 0.00007 0.00000 0.00126 0.00126 2.04909 A21 2.04802 0.00004 0.00000 0.00041 0.00040 2.04842 A22 2.07328 -0.00002 0.00000 -0.00004 -0.00004 2.07324 A23 2.08986 -0.00006 0.00000 -0.00073 -0.00073 2.08913 A24 2.00191 0.00001 0.00000 -0.00005 -0.00005 2.00185 A25 1.80404 0.00005 0.00000 0.00073 0.00073 1.80477 A26 1.76358 0.00010 0.00000 0.00050 0.00050 1.76408 A27 1.59681 -0.00008 0.00000 -0.00047 -0.00047 1.59634 A28 1.80247 0.00009 0.00000 0.00090 0.00090 1.80337 A29 1.59906 -0.00007 0.00000 -0.00049 -0.00049 1.59858 A30 1.76039 0.00012 0.00000 0.00119 0.00119 1.76158 D1 3.06921 0.00001 0.00000 -0.00020 -0.00020 3.06901 D2 0.31726 -0.00022 0.00000 -0.00358 -0.00358 0.31369 D3 -0.60448 -0.00006 0.00000 -0.00109 -0.00109 -0.60557 D4 2.92676 -0.00029 0.00000 -0.00447 -0.00447 2.92229 D5 -1.13818 0.00013 0.00000 0.00158 0.00158 -1.13661 D6 -3.07487 -0.00005 0.00000 -0.00019 -0.00019 -3.07506 D7 0.59612 0.00009 0.00000 0.00152 0.00152 0.59764 D8 1.61372 0.00037 0.00000 0.00514 0.00514 1.61886 D9 -0.32297 0.00019 0.00000 0.00337 0.00337 -0.31960 D10 -2.93517 0.00033 0.00000 0.00508 0.00508 -2.93009 D11 0.01055 -0.00005 0.00000 -0.00052 -0.00052 0.01003 D12 2.10765 -0.00005 0.00000 -0.00056 -0.00056 2.10709 D13 -2.15941 -0.00005 0.00000 -0.00076 -0.00076 -2.16017 D14 2.18087 -0.00004 0.00000 -0.00047 -0.00047 2.18040 D15 -2.00521 -0.00003 0.00000 -0.00051 -0.00051 -2.00572 D16 0.01092 -0.00004 0.00000 -0.00071 -0.00071 0.01020 D17 -2.08581 -0.00003 0.00000 -0.00049 -0.00049 -2.08629 D18 0.01130 -0.00002 0.00000 -0.00053 -0.00053 0.01077 D19 2.02742 -0.00003 0.00000 -0.00073 -0.00073 2.02669 D20 1.12844 -0.00012 0.00000 -0.00123 -0.00122 1.12722 D21 -1.62350 -0.00035 0.00000 -0.00460 -0.00460 -1.62810 D22 -0.60448 -0.00006 0.00000 -0.00109 -0.00109 -0.60557 D23 2.92676 -0.00029 0.00000 -0.00447 -0.00447 2.92229 D24 3.06921 0.00001 0.00000 -0.00020 -0.00020 3.06901 D25 0.31726 -0.00022 0.00000 -0.00358 -0.00358 0.31369 D26 0.59612 0.00009 0.00000 0.00152 0.00152 0.59764 D27 -3.07487 -0.00005 0.00000 -0.00019 -0.00019 -3.07506 D28 -2.93517 0.00033 0.00000 0.00508 0.00508 -2.93009 D29 -0.32297 0.00019 0.00000 0.00337 0.00337 -0.31960 D30 1.12844 -0.00012 0.00000 -0.00122 -0.00122 1.12722 D31 -1.62350 -0.00035 0.00000 -0.00460 -0.00460 -1.62810 D32 0.01055 -0.00005 0.00000 -0.00052 -0.00052 0.01003 D33 -2.08581 -0.00003 0.00000 -0.00049 -0.00049 -2.08629 D34 2.18087 -0.00004 0.00000 -0.00047 -0.00047 2.18040 D35 -2.15941 -0.00005 0.00000 -0.00076 -0.00076 -2.16017 D36 2.02742 -0.00003 0.00000 -0.00073 -0.00073 2.02669 D37 0.01092 -0.00004 0.00000 -0.00071 -0.00071 0.01020 D38 2.10765 -0.00005 0.00000 -0.00056 -0.00056 2.10709 D39 0.01130 -0.00002 0.00000 -0.00053 -0.00053 0.01077 D40 -2.00521 -0.00003 0.00000 -0.00051 -0.00051 -2.00572 D41 -1.13818 0.00013 0.00000 0.00158 0.00158 -1.13661 D42 1.61372 0.00037 0.00000 0.00514 0.00514 1.61886 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.010984 0.001800 NO RMS Displacement 0.001954 0.001200 NO Predicted change in Energy=-1.677320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097853 -0.568032 0.214727 2 6 0 0.083564 0.350992 1.230376 3 6 0 1.183298 0.299027 2.064983 4 6 0 0.917430 -1.543242 3.116181 5 6 0 -0.254468 -2.048166 2.586308 6 6 0 -0.347886 -2.416921 1.258160 7 1 0 -0.996609 -0.539361 -0.372458 8 1 0 -0.788573 0.867747 1.592614 9 1 0 -1.171091 -1.817076 3.101355 10 1 0 0.514464 -2.839743 0.776726 11 1 0 -1.289919 -2.748038 0.862906 12 1 0 0.764453 -0.945217 -0.303208 13 1 0 1.263691 0.990378 2.882822 14 1 0 2.122992 -0.031550 1.662617 15 1 0 1.855441 -1.918733 2.751164 16 1 0 0.936160 -1.203992 4.134970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381687 0.000000 3 C 2.411760 1.381551 0.000000 4 C 3.224945 2.799950 2.137676 0.000000 5 C 2.799950 2.776468 2.801475 1.381687 0.000000 6 C 2.137676 2.801475 3.220537 2.411760 1.381551 7 H 1.073951 2.128045 3.375797 4.103892 3.403169 8 H 2.106449 1.076510 2.105908 3.323338 3.126538 9 H 3.323338 3.126538 3.330932 2.106449 1.076510 10 H 2.418976 3.251501 3.458153 2.704875 2.119537 11 H 2.567797 3.409615 4.104436 3.376562 2.128872 12 H 1.074288 2.120294 2.707748 3.474660 3.256378 13 H 3.376562 2.128872 1.073913 2.567797 3.409615 14 H 2.704875 2.119537 1.074339 2.418976 3.251501 15 H 3.474660 3.256378 2.416833 1.074288 2.120294 16 H 4.103892 3.403169 2.570017 1.073951 2.128045 6 7 8 9 10 6 C 0.000000 7 H 2.570017 0.000000 8 H 3.330932 2.425847 0.000000 9 H 2.105908 3.705452 3.103368 0.000000 10 H 1.074339 2.982569 4.013609 3.048089 0.000000 11 H 1.073913 2.547628 3.722595 2.427234 1.808766 12 H 2.416833 1.808550 3.048420 4.012171 2.194989 13 H 4.104436 4.248047 2.427234 3.722595 4.434727 14 H 3.458153 3.759164 3.048089 4.013609 3.355311 15 H 2.707748 4.449030 4.012171 3.048420 2.558297 16 H 3.375797 4.949164 3.705452 2.425847 3.759164 11 12 13 14 15 11 H 0.000000 12 H 2.971604 0.000000 13 H 4.957493 3.761190 0.000000 14 H 4.434727 2.558297 1.808766 0.000000 15 H 3.761190 3.386322 2.971604 2.194989 0.000000 16 H 4.248047 4.449030 2.547628 2.982569 1.808550 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.612679 1.491540 0.174178 2 6 0 -0.612679 1.245720 -0.414998 3 6 0 -1.552184 0.428590 0.183596 4 6 0 -0.612679 -1.491540 0.174178 5 6 0 0.612679 -1.245720 -0.414998 6 6 0 1.552184 -0.428590 0.183596 7 1 0 1.345170 2.077035 -0.349295 8 1 0 -0.688798 1.390424 -1.479019 9 1 0 0.688798 -1.390424 -1.479019 10 1 0 1.623845 -0.421490 1.255520 11 1 0 2.469939 -0.208766 -0.328939 12 1 0 0.669529 1.555161 1.245073 13 1 0 -2.469939 0.208766 -0.328939 14 1 0 -1.623845 0.421490 1.255520 15 1 0 -0.669529 -1.555161 1.245073 16 1 0 -1.345170 -2.077035 -0.349295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357657 3.7665156 2.3847901 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9335758825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602779647 A.U. after 8 cycles Convg = 0.6866D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039004 0.000173036 -0.000163520 2 6 -0.000085448 -0.000761557 0.000513849 3 6 -0.000026459 0.000206218 -0.000055114 4 6 -0.000005013 -0.000154634 0.000185108 5 6 0.000058500 0.000772823 -0.000500633 6 6 -0.000094565 -0.000155620 0.000114469 7 1 -0.000006970 -0.000051010 -0.000000513 8 1 0.000218671 0.000526370 -0.000443821 9 1 0.000086949 -0.000654143 0.000293932 10 1 -0.000071396 -0.000122347 0.000000157 11 1 -0.000033479 0.000069538 0.000015096 12 1 0.000006709 0.000065679 -0.000032641 13 1 -0.000065375 -0.000028209 0.000033387 14 1 0.000042679 0.000134353 0.000013927 15 1 -0.000013409 -0.000062878 0.000035927 16 1 0.000027612 0.000042380 -0.000009611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772823 RMS 0.000250995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000284688 RMS 0.000098062 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 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.20353 -0.05373 0.01013 0.01213 0.01440 Eigenvalues --- 0.02016 0.02076 0.02378 0.02428 0.02603 Eigenvalues --- 0.02658 0.02717 0.02948 0.03909 0.05334 Eigenvalues --- 0.05484 0.05866 0.06073 0.06352 0.06879 Eigenvalues --- 0.07047 0.07972 0.09189 0.11350 0.13019 Eigenvalues --- 0.15907 0.16773 0.28014 0.31798 0.32240 Eigenvalues --- 0.35022 0.35140 0.35225 0.35440 0.35763 Eigenvalues --- 0.35764 0.35902 0.35931 0.39644 0.44519 Eigenvalues --- 0.45324 0.632221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23300 -0.00287 -0.00425 -0.23202 -0.00120 R6 R7 R8 R9 R10 1 0.56885 0.00235 0.00423 -0.23300 0.00425 R11 R12 R13 R14 R15 1 0.00287 0.23202 0.00120 -0.00423 -0.00235 R16 A1 A2 A3 A4 1 -0.56885 -0.03226 -0.02843 0.00521 0.00234 A5 A6 A7 A8 A9 1 -0.00088 -0.00074 -0.09486 0.03529 0.02641 A10 A11 A12 A13 A14 1 -0.00241 -0.00816 -0.00704 -0.08676 -0.01702 A15 A16 A17 A18 A19 1 -0.00320 0.02843 0.03226 -0.00521 -0.00234 A20 A21 A22 A23 A24 1 0.00088 0.00074 -0.02641 -0.03529 0.00704 A25 A26 A27 A28 A29 1 0.08676 0.00320 0.01702 0.09486 0.00816 A30 D1 D2 D3 D4 1 0.00241 0.09957 0.09767 -0.01258 -0.01448 D5 D6 D7 D8 D9 1 0.04192 0.09484 -0.01557 0.04379 0.09670 D10 D11 D12 D13 D14 1 -0.01371 -0.00102 0.00908 -0.00055 -0.00071 D15 D16 D17 D18 D19 1 0.00939 -0.00024 -0.01008 0.00002 -0.00961 D20 D21 D22 D23 D24 1 -0.05003 -0.04814 0.01258 0.01448 -0.09957 D25 D26 D27 D28 D29 1 -0.09767 0.01557 -0.09484 0.01371 -0.09670 D30 D31 D32 D33 D34 1 0.05003 0.04814 0.00102 0.01008 0.00071 D35 D36 D37 D38 D39 1 0.00055 0.00961 0.00024 -0.00908 -0.00002 D40 D41 D42 1 -0.00939 -0.04192 -0.04379 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05297 0.23300 0.00000 -0.20353 2 R2 0.00409 -0.00287 0.00000 -0.05373 3 R3 0.00300 -0.00425 -0.00031 0.01013 4 R4 -0.05328 -0.23202 0.00000 0.01213 5 R5 0.00000 -0.00120 0.00073 0.01440 6 R6 0.58252 0.56885 0.00000 0.02016 7 R7 -0.00409 0.00235 0.00000 0.02076 8 R8 -0.00300 0.00423 0.00000 0.02378 9 R9 -0.05297 -0.23300 0.00019 0.02428 10 R10 -0.00300 0.00425 0.00000 0.02603 11 R11 -0.00409 0.00287 -0.00002 0.02658 12 R12 0.05328 0.23202 0.00012 0.02717 13 R13 0.00000 0.00120 0.00000 0.02948 14 R14 0.00300 -0.00423 0.00007 0.03909 15 R15 0.00409 -0.00235 -0.00003 0.05334 16 R16 -0.58252 -0.56885 0.00000 0.05484 17 A1 -0.03708 -0.03226 0.00000 0.05866 18 A2 -0.00737 -0.02843 0.00000 0.06073 19 A3 -0.02689 0.00521 -0.00004 0.06352 20 A4 -0.00099 0.00234 0.00000 0.06879 21 A5 -0.00622 -0.00088 -0.00003 0.07047 22 A6 0.00716 -0.00074 0.00002 0.07972 23 A7 -0.10928 -0.09486 0.00003 0.09189 24 A8 0.05212 0.03529 0.00000 0.11350 25 A9 0.02249 0.02641 0.00000 0.13019 26 A10 -0.05166 -0.00241 -0.00006 0.15907 27 A11 -0.00927 -0.00816 0.00004 0.16773 28 A12 0.01340 -0.00704 0.00000 0.28014 29 A13 -0.11037 -0.08676 0.00000 0.31798 30 A14 0.00919 -0.01702 0.00006 0.32240 31 A15 -0.03357 -0.00320 0.00000 0.35022 32 A16 0.00737 0.02843 0.00000 0.35140 33 A17 0.03708 0.03226 0.00000 0.35225 34 A18 0.02689 -0.00521 -0.00001 0.35440 35 A19 0.00099 -0.00234 -0.00001 0.35763 36 A20 0.00622 0.00088 0.00000 0.35764 37 A21 -0.00716 0.00074 -0.00003 0.35902 38 A22 -0.02249 -0.02641 0.00000 0.35931 39 A23 -0.05212 -0.03529 0.00000 0.39644 40 A24 -0.01340 0.00704 0.00020 0.44519 41 A25 0.11037 0.08676 0.00001 0.45324 42 A26 0.03357 0.00320 0.00032 0.63222 43 A27 -0.00919 0.01702 0.000001000.00000 44 A28 0.10928 0.09486 0.000001000.00000 45 A29 0.00927 0.00816 0.000001000.00000 46 A30 0.05166 0.00241 0.000001000.00000 47 D1 0.15697 0.09957 0.000001000.00000 48 D2 0.15559 0.09767 0.000001000.00000 49 D3 0.00278 -0.01258 0.000001000.00000 50 D4 0.00140 -0.01448 0.000001000.00000 51 D5 0.05586 0.04192 0.000001000.00000 52 D6 0.17225 0.09484 0.000001000.00000 53 D7 -0.01284 -0.01557 0.000001000.00000 54 D8 0.05442 0.04379 0.000001000.00000 55 D9 0.17080 0.09670 0.000001000.00000 56 D10 -0.01428 -0.01371 0.000001000.00000 57 D11 -0.00025 -0.00102 0.000001000.00000 58 D12 -0.00845 0.00908 0.000001000.00000 59 D13 0.01716 -0.00055 0.000001000.00000 60 D14 -0.00775 -0.00071 0.000001000.00000 61 D15 -0.01595 0.00939 0.000001000.00000 62 D16 0.00967 -0.00024 0.000001000.00000 63 D17 -0.00247 -0.01008 0.000001000.00000 64 D18 -0.01066 0.00002 0.000001000.00000 65 D19 0.01495 -0.00961 0.000001000.00000 66 D20 -0.05532 -0.05003 0.000001000.00000 67 D21 -0.05395 -0.04814 0.000001000.00000 68 D22 -0.00278 0.01258 0.000001000.00000 69 D23 -0.00140 0.01448 0.000001000.00000 70 D24 -0.15697 -0.09957 0.000001000.00000 71 D25 -0.15559 -0.09767 0.000001000.00000 72 D26 0.01284 0.01557 0.000001000.00000 73 D27 -0.17225 -0.09484 0.000001000.00000 74 D28 0.01428 0.01371 0.000001000.00000 75 D29 -0.17080 -0.09670 0.000001000.00000 76 D30 0.05532 0.05003 0.000001000.00000 77 D31 0.05395 0.04814 0.000001000.00000 78 D32 0.00025 0.00102 0.000001000.00000 79 D33 0.00247 0.01008 0.000001000.00000 80 D34 0.00775 0.00071 0.000001000.00000 81 D35 -0.01716 0.00055 0.000001000.00000 82 D36 -0.01495 0.00961 0.000001000.00000 83 D37 -0.00967 0.00024 0.000001000.00000 84 D38 0.00845 -0.00908 0.000001000.00000 85 D39 0.01066 -0.00002 0.000001000.00000 86 D40 0.01595 -0.00939 0.000001000.00000 87 D41 -0.05586 -0.04192 0.000001000.00000 88 D42 -0.05442 -0.04379 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.37296363D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129660 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61101 0.00006 0.00000 0.00017 0.00017 2.61118 R2 2.02947 0.00000 0.00000 0.00000 0.00000 2.02947 R3 2.03011 0.00000 0.00000 -0.00002 -0.00002 2.03009 R4 2.61075 -0.00002 0.00000 -0.00016 -0.00016 2.61060 R5 2.03431 -0.00007 0.00000 -0.00006 -0.00006 2.03425 R6 4.03962 0.00015 0.00000 0.00025 0.00025 4.03987 R7 2.02940 0.00000 0.00000 -0.00001 -0.00001 2.02939 R8 2.03021 -0.00001 0.00000 -0.00006 -0.00006 2.03015 R9 2.61101 0.00006 0.00000 0.00017 0.00017 2.61118 R10 2.03011 0.00000 0.00000 -0.00002 -0.00002 2.03009 R11 2.02947 0.00000 0.00000 0.00000 0.00000 2.02947 R12 2.61075 -0.00002 0.00000 -0.00016 -0.00016 2.61060 R13 2.03431 -0.00007 0.00000 -0.00006 -0.00006 2.03425 R14 2.03021 -0.00001 0.00000 -0.00006 -0.00006 2.03015 R15 2.02940 0.00000 0.00000 -0.00001 -0.00001 2.02939 R16 4.03962 0.00015 0.00000 0.00025 0.00025 4.03987 A1 2.08751 -0.00001 0.00000 -0.00013 -0.00013 2.08739 A2 2.07435 0.00002 0.00000 0.00019 0.00019 2.07453 A3 2.00150 -0.00001 0.00000 -0.00009 -0.00008 2.00141 A4 2.12183 0.00018 0.00000 0.00087 0.00087 2.12270 A5 2.04909 -0.00010 0.00000 -0.00035 -0.00035 2.04874 A6 2.04842 -0.00001 0.00000 0.00050 0.00050 2.04892 A7 1.80337 0.00001 0.00000 0.00022 0.00022 1.80359 A8 2.08913 0.00000 0.00000 0.00006 0.00006 2.08919 A9 2.07324 -0.00001 0.00000 0.00011 0.00011 2.07336 A10 1.76158 0.00008 0.00000 0.00033 0.00033 1.76191 A11 1.59858 -0.00005 0.00000 -0.00058 -0.00058 1.59800 A12 2.00185 -0.00001 0.00000 -0.00019 -0.00019 2.00166 A13 1.80477 -0.00003 0.00000 0.00001 0.00001 1.80478 A14 1.59634 -0.00004 0.00000 -0.00043 -0.00043 1.59592 A15 1.76408 0.00008 0.00000 0.00046 0.00046 1.76454 A16 2.07435 0.00002 0.00000 0.00019 0.00019 2.07453 A17 2.08751 -0.00001 0.00000 -0.00013 -0.00013 2.08739 A18 2.00150 -0.00001 0.00000 -0.00009 -0.00008 2.00141 A19 2.12183 0.00018 0.00000 0.00087 0.00087 2.12270 A20 2.04909 -0.00010 0.00000 -0.00035 -0.00035 2.04874 A21 2.04842 -0.00001 0.00000 0.00050 0.00050 2.04892 A22 2.07324 -0.00001 0.00000 0.00011 0.00011 2.07336 A23 2.08913 0.00000 0.00000 0.00006 0.00006 2.08919 A24 2.00185 -0.00001 0.00000 -0.00019 -0.00019 2.00166 A25 1.80477 -0.00003 0.00000 0.00001 0.00001 1.80478 A26 1.76408 0.00008 0.00000 0.00046 0.00046 1.76454 A27 1.59634 -0.00004 0.00000 -0.00043 -0.00043 1.59592 A28 1.80337 0.00001 0.00000 0.00022 0.00022 1.80359 A29 1.59858 -0.00005 0.00000 -0.00058 -0.00058 1.59800 A30 1.76158 0.00008 0.00000 0.00033 0.00033 1.76191 D1 3.06901 0.00002 0.00000 0.00008 0.00008 3.06909 D2 0.31369 -0.00019 0.00000 -0.00299 -0.00299 0.31069 D3 -0.60557 0.00002 0.00000 0.00001 0.00001 -0.60556 D4 2.92229 -0.00019 0.00000 -0.00306 -0.00306 2.91923 D5 -1.13661 0.00009 0.00000 0.00100 0.00100 -1.13560 D6 -3.07506 -0.00001 0.00000 0.00040 0.00040 -3.07466 D7 0.59764 0.00003 0.00000 0.00049 0.00049 0.59812 D8 1.61886 0.00028 0.00000 0.00389 0.00389 1.62275 D9 -0.31960 0.00018 0.00000 0.00329 0.00329 -0.31631 D10 -2.93009 0.00022 0.00000 0.00338 0.00338 -2.92671 D11 0.01003 -0.00004 0.00000 -0.00059 -0.00059 0.00944 D12 2.10709 -0.00004 0.00000 -0.00052 -0.00052 2.10657 D13 -2.16017 -0.00005 0.00000 -0.00065 -0.00065 -2.16082 D14 2.18040 -0.00001 0.00000 -0.00030 -0.00030 2.18011 D15 -2.00572 -0.00001 0.00000 -0.00022 -0.00022 -2.00594 D16 0.01020 -0.00002 0.00000 -0.00035 -0.00035 0.00985 D17 -2.08629 -0.00002 0.00000 -0.00058 -0.00058 -2.08687 D18 0.01077 -0.00003 0.00000 -0.00051 -0.00051 0.01026 D19 2.02669 -0.00003 0.00000 -0.00064 -0.00064 2.02605 D20 1.12722 -0.00005 0.00000 -0.00043 -0.00043 1.12678 D21 -1.62810 -0.00026 0.00000 -0.00351 -0.00351 -1.63161 D22 -0.60557 0.00002 0.00000 0.00001 0.00001 -0.60556 D23 2.92229 -0.00019 0.00000 -0.00306 -0.00306 2.91923 D24 3.06901 0.00002 0.00000 0.00008 0.00008 3.06909 D25 0.31369 -0.00019 0.00000 -0.00299 -0.00299 0.31069 D26 0.59764 0.00003 0.00000 0.00049 0.00049 0.59812 D27 -3.07506 -0.00001 0.00000 0.00040 0.00040 -3.07466 D28 -2.93009 0.00022 0.00000 0.00338 0.00338 -2.92671 D29 -0.31960 0.00018 0.00000 0.00329 0.00329 -0.31631 D30 1.12722 -0.00005 0.00000 -0.00043 -0.00043 1.12678 D31 -1.62810 -0.00026 0.00000 -0.00351 -0.00351 -1.63161 D32 0.01003 -0.00004 0.00000 -0.00059 -0.00059 0.00944 D33 -2.08629 -0.00002 0.00000 -0.00058 -0.00058 -2.08687 D34 2.18040 -0.00001 0.00000 -0.00030 -0.00030 2.18011 D35 -2.16017 -0.00005 0.00000 -0.00065 -0.00065 -2.16082 D36 2.02669 -0.00003 0.00000 -0.00064 -0.00064 2.02605 D37 0.01020 -0.00002 0.00000 -0.00035 -0.00035 0.00985 D38 2.10709 -0.00004 0.00000 -0.00052 -0.00052 2.10657 D39 0.01077 -0.00003 0.00000 -0.00051 -0.00051 0.01026 D40 -2.00572 -0.00001 0.00000 -0.00022 -0.00022 -2.00594 D41 -1.13661 0.00009 0.00000 0.00100 0.00100 -1.13560 D42 1.61886 0.00028 0.00000 0.00389 0.00389 1.62275 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.006306 0.001800 NO RMS Displacement 0.001297 0.001200 NO Predicted change in Energy=-9.170101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097844 -0.568126 0.214434 2 6 0 0.084024 0.350993 1.230042 3 6 0 1.183094 0.299376 2.065407 4 6 0 0.917692 -1.543262 3.116342 5 6 0 -0.254047 -2.048535 2.586210 6 6 0 -0.348470 -2.416940 1.258123 7 1 0 -0.996480 -0.538778 -0.372900 8 1 0 -0.787582 0.870312 1.589784 9 1 0 -1.170236 -1.820413 3.103279 10 1 0 0.513378 -2.839793 0.775884 11 1 0 -1.290791 -2.747890 0.863426 12 1 0 0.764172 -0.946100 -0.303384 13 1 0 1.262883 0.990932 2.883125 14 1 0 2.123156 -0.031114 1.663910 15 1 0 1.855969 -1.917954 2.751219 16 1 0 0.936175 -1.204635 4.135341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381779 0.000000 3 C 2.412355 1.381468 0.000000 4 C 3.225410 2.800238 2.137806 0.000000 5 C 2.800238 2.776908 2.801659 1.381779 0.000000 6 C 2.137806 2.801659 3.221144 2.412355 1.381468 7 H 1.073950 2.128051 3.376149 4.104613 3.403954 8 H 2.106283 1.076477 2.106121 3.326210 3.130047 9 H 3.326210 3.130047 3.332993 2.106283 1.076477 10 H 2.418531 3.251418 3.459157 2.705957 2.119507 11 H 2.568206 3.409926 4.104959 3.377004 2.128830 12 H 1.074277 2.120482 2.708851 3.474866 3.256054 13 H 3.377004 2.128830 1.073909 2.568206 3.409926 14 H 2.705957 2.119507 1.074309 2.418531 3.251418 15 H 3.474866 3.256054 2.416537 1.074277 2.120482 16 H 4.104613 3.403954 2.570534 1.073950 2.128051 6 7 8 9 10 6 C 0.000000 7 H 2.570534 0.000000 8 H 3.332993 2.425140 0.000000 9 H 2.106121 3.708989 3.110802 0.000000 10 H 1.074309 2.982289 4.014948 3.048025 0.000000 11 H 1.073909 2.548587 3.724540 2.427280 1.808628 12 H 2.416537 1.808491 3.048176 4.013940 2.194036 13 H 4.104959 4.248110 2.427280 3.724540 4.435840 14 H 3.459157 3.760113 3.048025 4.014948 3.356881 15 H 2.708851 4.449574 4.013940 3.048176 2.560133 16 H 3.376149 4.950026 3.708989 2.425140 3.760113 11 12 13 14 15 11 H 0.000000 12 H 2.971661 0.000000 13 H 4.957744 3.762266 0.000000 14 H 4.435840 2.560133 1.808628 0.000000 15 H 3.762266 3.386313 2.971661 2.194036 0.000000 16 H 4.248110 4.449574 2.548587 2.982289 1.808491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.612817 1.491735 0.174292 2 6 0 -0.612817 1.245898 -0.414520 3 6 0 -1.552541 0.428436 0.183080 4 6 0 -0.612817 -1.491735 0.174292 5 6 0 0.612817 -1.245898 -0.414520 6 6 0 1.552541 -0.428436 0.183080 7 1 0 1.344813 2.077779 -0.349256 8 1 0 -0.689844 1.394054 -1.477968 9 1 0 0.689844 -1.394054 -1.477968 10 1 0 1.624871 -0.420664 1.254924 11 1 0 2.470057 -0.208868 -0.329985 12 1 0 0.670317 1.554816 1.245173 13 1 0 -2.470057 0.208868 -0.329985 14 1 0 -1.624871 0.420664 1.254924 15 1 0 -0.670317 -1.554816 1.245173 16 1 0 -1.344813 -2.077779 -0.349256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347827 3.7658130 2.3837753 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9129048955 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602788532 A.U. after 7 cycles Convg = 0.8651D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069057 0.000212604 -0.000046542 2 6 -0.000189829 -0.000575362 0.000253753 3 6 0.000016642 0.000134140 -0.000066102 4 6 -0.000064820 -0.000214375 0.000044464 5 6 0.000085636 0.000618923 -0.000202652 6 6 -0.000026562 -0.000129993 0.000070968 7 1 -0.000007282 -0.000041334 0.000001930 8 1 0.000183479 0.000412748 -0.000293478 9 1 0.000035342 -0.000504233 0.000186159 10 1 -0.000043759 -0.000100068 -0.000007229 11 1 -0.000043540 0.000057301 0.000041956 12 1 0.000016382 0.000053539 -0.000012856 13 1 -0.000080916 -0.000005268 0.000019083 14 1 0.000046053 0.000099110 0.000006104 15 1 -0.000015953 -0.000053718 0.000012645 16 1 0.000020073 0.000035986 -0.000008204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618923 RMS 0.000184885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211973 RMS 0.000072060 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 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.20352 -0.05373 0.00966 0.01213 0.01652 Eigenvalues --- 0.02016 0.02076 0.02349 0.02378 0.02603 Eigenvalues --- 0.02664 0.02718 0.02948 0.03682 0.05382 Eigenvalues --- 0.05484 0.05857 0.06073 0.06200 0.06880 Eigenvalues --- 0.06950 0.07940 0.09201 0.11364 0.13017 Eigenvalues --- 0.16044 0.16904 0.28014 0.31798 0.32212 Eigenvalues --- 0.35022 0.35140 0.35225 0.35441 0.35763 Eigenvalues --- 0.35764 0.35900 0.35931 0.39643 0.44288 Eigenvalues --- 0.45398 0.611721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23300 -0.00287 -0.00425 -0.23203 -0.00120 R6 R7 R8 R9 R10 1 0.56888 0.00235 0.00423 -0.23300 0.00425 R11 R12 R13 R14 R15 1 0.00287 0.23203 0.00120 -0.00423 -0.00235 R16 A1 A2 A3 A4 1 -0.56888 -0.03229 -0.02840 0.00521 0.00238 A5 A6 A7 A8 A9 1 -0.00091 -0.00075 -0.09486 0.03531 0.02639 A10 A11 A12 A13 A14 1 -0.00244 -0.00812 -0.00704 -0.08676 -0.01697 A15 A16 A17 A18 A19 1 -0.00324 0.02840 0.03229 -0.00521 -0.00238 A20 A21 A22 A23 A24 1 0.00091 0.00075 -0.02639 -0.03531 0.00704 A25 A26 A27 A28 A29 1 0.08676 0.00324 0.01697 0.09486 0.00812 A30 D1 D2 D3 D4 1 0.00244 0.09955 0.09765 -0.01261 -0.01451 D5 D6 D7 D8 D9 1 0.04186 0.09482 -0.01560 0.04372 0.09669 D10 D11 D12 D13 D14 1 -0.01373 -0.00099 0.00913 -0.00050 -0.00074 D15 D16 D17 D18 D19 1 0.00939 -0.00024 -0.01010 0.00002 -0.00961 D20 D21 D22 D23 D24 1 -0.04997 -0.04807 0.01261 0.01451 -0.09955 D25 D26 D27 D28 D29 1 -0.09765 0.01560 -0.09482 0.01373 -0.09669 D30 D31 D32 D33 D34 1 0.04997 0.04807 0.00099 0.01010 0.00074 D35 D36 D37 D38 D39 1 0.00050 0.00961 0.00024 -0.00913 -0.00002 D40 D41 D42 1 -0.00939 -0.04186 -0.04372 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05295 0.23300 0.00000 -0.20352 2 R2 0.00409 -0.00287 0.00000 -0.05373 3 R3 0.00300 -0.00425 -0.00027 0.00966 4 R4 -0.05328 -0.23203 0.00000 0.01213 5 R5 0.00000 -0.00120 -0.00054 0.01652 6 R6 0.58256 0.56888 0.00000 0.02016 7 R7 -0.00409 0.00235 0.00000 0.02076 8 R8 -0.00300 0.00423 -0.00014 0.02349 9 R9 -0.05295 -0.23300 0.00000 0.02378 10 R10 -0.00300 0.00425 0.00000 0.02603 11 R11 -0.00409 0.00287 -0.00002 0.02664 12 R12 0.05328 0.23203 0.00009 0.02718 13 R13 0.00000 0.00120 0.00000 0.02948 14 R14 0.00300 -0.00423 -0.00001 0.03682 15 R15 0.00409 -0.00235 0.00001 0.05382 16 R16 -0.58256 -0.56888 0.00000 0.05484 17 A1 -0.03713 -0.03229 0.00001 0.05857 18 A2 -0.00734 -0.02840 0.00000 0.06073 19 A3 -0.02688 0.00521 -0.00003 0.06200 20 A4 -0.00096 0.00238 0.00000 0.06880 21 A5 -0.00624 -0.00091 -0.00001 0.06950 22 A6 0.00715 -0.00075 0.00002 0.07940 23 A7 -0.10929 -0.09486 -0.00001 0.09201 24 A8 0.05215 0.03531 0.00000 0.11364 25 A9 0.02247 0.02639 0.00000 0.13017 26 A10 -0.05167 -0.00244 0.00005 0.16044 27 A11 -0.00922 -0.00812 -0.00006 0.16904 28 A12 0.01338 -0.00704 0.00000 0.28014 29 A13 -0.11038 -0.08676 0.00000 0.31798 30 A14 0.00924 -0.01697 0.00002 0.32212 31 A15 -0.03362 -0.00324 0.00000 0.35022 32 A16 0.00734 0.02840 0.00000 0.35140 33 A17 0.03713 0.03229 0.00000 0.35225 34 A18 0.02688 -0.00521 0.00001 0.35441 35 A19 0.00096 -0.00238 0.00000 0.35763 36 A20 0.00624 0.00091 0.00000 0.35764 37 A21 -0.00715 0.00075 0.00000 0.35900 38 A22 -0.02247 -0.02639 0.00000 0.35931 39 A23 -0.05215 -0.03531 0.00000 0.39643 40 A24 -0.01338 0.00704 -0.00002 0.44288 41 A25 0.11038 0.08676 0.00002 0.45398 42 A26 0.03362 0.00324 0.00023 0.61172 43 A27 -0.00924 0.01697 0.000001000.00000 44 A28 0.10929 0.09486 0.000001000.00000 45 A29 0.00922 0.00812 0.000001000.00000 46 A30 0.05167 0.00244 0.000001000.00000 47 D1 0.15693 0.09955 0.000001000.00000 48 D2 0.15557 0.09765 0.000001000.00000 49 D3 0.00274 -0.01261 0.000001000.00000 50 D4 0.00138 -0.01451 0.000001000.00000 51 D5 0.05580 0.04186 0.000001000.00000 52 D6 0.17222 0.09482 0.000001000.00000 53 D7 -0.01287 -0.01560 0.000001000.00000 54 D8 0.05436 0.04372 0.000001000.00000 55 D9 0.17079 0.09669 0.000001000.00000 56 D10 -0.01430 -0.01373 0.000001000.00000 57 D11 -0.00023 -0.00099 0.000001000.00000 58 D12 -0.00839 0.00913 0.000001000.00000 59 D13 0.01723 -0.00050 0.000001000.00000 60 D14 -0.00780 -0.00074 0.000001000.00000 61 D15 -0.01596 0.00939 0.000001000.00000 62 D16 0.00966 -0.00024 0.000001000.00000 63 D17 -0.00250 -0.01010 0.000001000.00000 64 D18 -0.01066 0.00002 0.000001000.00000 65 D19 0.01496 -0.00961 0.000001000.00000 66 D20 -0.05525 -0.04997 0.000001000.00000 67 D21 -0.05388 -0.04807 0.000001000.00000 68 D22 -0.00274 0.01261 0.000001000.00000 69 D23 -0.00138 0.01451 0.000001000.00000 70 D24 -0.15693 -0.09955 0.000001000.00000 71 D25 -0.15557 -0.09765 0.000001000.00000 72 D26 0.01287 0.01560 0.000001000.00000 73 D27 -0.17222 -0.09482 0.000001000.00000 74 D28 0.01430 0.01373 0.000001000.00000 75 D29 -0.17079 -0.09669 0.000001000.00000 76 D30 0.05525 0.04997 0.000001000.00000 77 D31 0.05388 0.04807 0.000001000.00000 78 D32 0.00023 0.00099 0.000001000.00000 79 D33 0.00250 0.01010 0.000001000.00000 80 D34 0.00780 0.00074 0.000001000.00000 81 D35 -0.01723 0.00050 0.000001000.00000 82 D36 -0.01496 0.00961 0.000001000.00000 83 D37 -0.00966 0.00024 0.000001000.00000 84 D38 0.00839 -0.00913 0.000001000.00000 85 D39 0.01066 -0.00002 0.000001000.00000 86 D40 0.01596 -0.00939 0.000001000.00000 87 D41 -0.05580 -0.04186 0.000001000.00000 88 D42 -0.05436 -0.04372 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.37300814D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100207 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61118 -0.00007 0.00000 -0.00023 -0.00023 2.61096 R2 2.02947 0.00000 0.00000 0.00001 0.00001 2.02948 R3 2.03009 0.00000 0.00000 -0.00002 -0.00002 2.03007 R4 2.61060 -0.00002 0.00000 0.00002 0.00002 2.61062 R5 2.03425 -0.00005 0.00000 -0.00007 -0.00007 2.03417 R6 4.03987 0.00016 0.00000 0.00084 0.00084 4.04071 R7 2.02939 0.00001 0.00000 0.00002 0.00002 2.02942 R8 2.03015 0.00001 0.00000 0.00001 0.00000 2.03015 R9 2.61118 -0.00007 0.00000 -0.00022 -0.00023 2.61096 R10 2.03009 0.00000 0.00000 -0.00002 -0.00002 2.03007 R11 2.02947 0.00000 0.00000 0.00001 0.00001 2.02948 R12 2.61060 -0.00002 0.00000 0.00002 0.00002 2.61062 R13 2.03425 -0.00005 0.00000 -0.00007 -0.00007 2.03417 R14 2.03015 0.00001 0.00000 0.00001 0.00000 2.03015 R15 2.02939 0.00001 0.00000 0.00002 0.00002 2.02942 R16 4.03987 0.00016 0.00000 0.00084 0.00084 4.04071 A1 2.08739 -0.00002 0.00000 0.00000 0.00000 2.08739 A2 2.07453 0.00001 0.00000 0.00002 0.00002 2.07455 A3 2.00141 0.00000 0.00000 -0.00002 -0.00002 2.00139 A4 2.12270 0.00003 0.00000 0.00009 0.00009 2.12279 A5 2.04874 0.00002 0.00000 0.00059 0.00059 2.04933 A6 2.04892 -0.00001 0.00000 0.00006 0.00006 2.04898 A7 1.80359 0.00002 0.00000 0.00020 0.00020 1.80380 A8 2.08919 -0.00002 0.00000 -0.00026 -0.00026 2.08893 A9 2.07336 0.00000 0.00000 0.00007 0.00007 2.07342 A10 1.76191 0.00006 0.00000 0.00054 0.00054 1.76245 A11 1.59800 -0.00004 0.00000 -0.00038 -0.00038 1.59762 A12 2.00166 0.00000 0.00000 0.00000 0.00000 2.00167 A13 1.80478 0.00001 0.00000 0.00020 0.00020 1.80497 A14 1.59592 -0.00004 0.00000 -0.00034 -0.00034 1.59558 A15 1.76454 0.00004 0.00000 0.00012 0.00012 1.76466 A16 2.07453 0.00001 0.00000 0.00002 0.00002 2.07455 A17 2.08739 -0.00002 0.00000 0.00000 0.00000 2.08739 A18 2.00141 0.00000 0.00000 -0.00002 -0.00002 2.00139 A19 2.12270 0.00003 0.00000 0.00009 0.00009 2.12279 A20 2.04874 0.00002 0.00000 0.00059 0.00059 2.04933 A21 2.04892 -0.00001 0.00000 0.00006 0.00006 2.04898 A22 2.07336 0.00000 0.00000 0.00007 0.00007 2.07342 A23 2.08919 -0.00002 0.00000 -0.00026 -0.00026 2.08893 A24 2.00166 0.00000 0.00000 0.00000 0.00000 2.00167 A25 1.80478 0.00001 0.00000 0.00020 0.00020 1.80497 A26 1.76454 0.00004 0.00000 0.00012 0.00012 1.76466 A27 1.59592 -0.00004 0.00000 -0.00034 -0.00034 1.59558 A28 1.80359 0.00002 0.00000 0.00020 0.00020 1.80380 A29 1.59800 -0.00004 0.00000 -0.00038 -0.00038 1.59762 A30 1.76191 0.00006 0.00000 0.00055 0.00054 1.76245 D1 3.06909 0.00001 0.00000 0.00003 0.00003 3.06912 D2 0.31069 -0.00013 0.00000 -0.00217 -0.00217 0.30853 D3 -0.60556 0.00000 0.00000 0.00002 0.00002 -0.60554 D4 2.91923 -0.00014 0.00000 -0.00218 -0.00218 2.91705 D5 -1.13560 0.00006 0.00000 0.00067 0.00067 -1.13494 D6 -3.07466 -0.00002 0.00000 -0.00003 -0.00003 -3.07469 D7 0.59812 0.00003 0.00000 0.00036 0.00036 0.59848 D8 1.62275 0.00021 0.00000 0.00297 0.00297 1.62572 D9 -0.31631 0.00013 0.00000 0.00228 0.00228 -0.31403 D10 -2.92671 0.00018 0.00000 0.00267 0.00267 -2.92404 D11 0.00944 -0.00004 0.00000 -0.00046 -0.00045 0.00898 D12 2.10657 -0.00004 0.00000 -0.00050 -0.00050 2.10607 D13 -2.16082 -0.00004 0.00000 -0.00059 -0.00059 -2.16141 D14 2.18011 -0.00003 0.00000 -0.00043 -0.00043 2.17968 D15 -2.00594 -0.00003 0.00000 -0.00048 -0.00048 -2.00642 D16 0.00985 -0.00003 0.00000 -0.00057 -0.00057 0.00928 D17 -2.08687 -0.00002 0.00000 -0.00045 -0.00045 -2.08732 D18 0.01026 -0.00002 0.00000 -0.00050 -0.00049 0.00976 D19 2.02605 -0.00003 0.00000 -0.00059 -0.00058 2.02547 D20 1.12678 -0.00004 0.00000 -0.00026 -0.00026 1.12653 D21 -1.63161 -0.00019 0.00000 -0.00246 -0.00246 -1.63407 D22 -0.60556 0.00000 0.00000 0.00002 0.00002 -0.60554 D23 2.91923 -0.00014 0.00000 -0.00218 -0.00218 2.91705 D24 3.06909 0.00001 0.00000 0.00003 0.00003 3.06912 D25 0.31069 -0.00013 0.00000 -0.00216 -0.00217 0.30853 D26 0.59812 0.00003 0.00000 0.00036 0.00036 0.59848 D27 -3.07466 -0.00002 0.00000 -0.00003 -0.00003 -3.07469 D28 -2.92671 0.00018 0.00000 0.00267 0.00267 -2.92404 D29 -0.31631 0.00013 0.00000 0.00228 0.00228 -0.31403 D30 1.12678 -0.00004 0.00000 -0.00026 -0.00026 1.12653 D31 -1.63161 -0.00019 0.00000 -0.00246 -0.00246 -1.63407 D32 0.00944 -0.00004 0.00000 -0.00045 -0.00045 0.00898 D33 -2.08687 -0.00002 0.00000 -0.00045 -0.00045 -2.08732 D34 2.18011 -0.00003 0.00000 -0.00043 -0.00043 2.17968 D35 -2.16082 -0.00004 0.00000 -0.00059 -0.00059 -2.16141 D36 2.02605 -0.00003 0.00000 -0.00058 -0.00058 2.02547 D37 0.00985 -0.00003 0.00000 -0.00057 -0.00057 0.00928 D38 2.10657 -0.00004 0.00000 -0.00050 -0.00050 2.10607 D39 0.01026 -0.00002 0.00000 -0.00050 -0.00049 0.00976 D40 -2.00594 -0.00003 0.00000 -0.00048 -0.00048 -2.00642 D41 -1.13560 0.00006 0.00000 0.00067 0.00067 -1.13494 D42 1.62275 0.00021 0.00000 0.00297 0.00297 1.62572 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.005529 0.001800 NO RMS Displacement 0.001002 0.001200 YES Predicted change in Energy=-5.136750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097692 -0.567921 0.214363 2 6 0 0.084141 0.351331 1.229693 3 6 0 1.182907 0.299691 2.065474 4 6 0 0.917684 -1.543526 3.116343 5 6 0 -0.253957 -2.048959 2.586457 6 6 0 -0.348780 -2.417048 1.258299 7 1 0 -0.996132 -0.538432 -0.373276 8 1 0 -0.786703 0.872827 1.588012 9 1 0 -1.170131 -1.823339 3.104569 10 1 0 0.512868 -2.839849 0.775654 11 1 0 -1.291280 -2.748154 0.864127 12 1 0 0.764343 -0.946327 -0.303088 13 1 0 1.262352 0.991623 2.882926 14 1 0 2.123139 -0.030838 1.664399 15 1 0 1.855968 -1.917798 2.750839 16 1 0 0.936375 -1.205211 4.135448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381660 0.000000 3 C 2.412322 1.381479 0.000000 4 C 3.225567 2.800843 2.138251 0.000000 5 C 2.800843 2.777860 2.802170 1.381660 0.000000 6 C 2.138251 2.802170 3.221532 2.412322 1.381479 7 H 1.073957 2.127951 3.376116 4.104917 3.404781 8 H 2.106515 1.076439 2.106139 3.328587 3.133296 9 H 3.328587 3.133296 3.335231 2.106515 1.076439 10 H 2.418572 3.251705 3.459668 2.706133 2.119560 11 H 2.569098 3.410605 4.105387 3.376852 2.128693 12 H 1.074267 2.120379 2.708845 3.474574 3.256102 13 H 3.376852 2.128693 1.073922 2.569098 3.410605 14 H 2.706133 2.119560 1.074312 2.418572 3.251705 15 H 3.474574 3.256102 2.416608 1.074267 2.120379 16 H 4.104917 3.404781 2.571050 1.073957 2.127951 6 7 8 9 10 6 C 0.000000 7 H 2.571050 0.000000 8 H 3.335231 2.425317 0.000000 9 H 2.106139 3.711693 3.117093 0.000000 10 H 1.074312 2.982221 4.016563 3.047889 0.000000 11 H 1.073922 2.549736 3.726944 2.426838 1.808642 12 H 2.416608 1.808473 3.048167 4.015403 2.193707 13 H 4.105387 4.247901 2.426838 3.726944 4.436497 14 H 3.459668 3.760269 3.047889 4.016563 3.357586 15 H 2.708845 4.449406 4.015403 3.048167 2.560362 16 H 3.376116 4.950532 3.711693 2.425317 3.760269 11 12 13 14 15 11 H 0.000000 12 H 2.972298 0.000000 13 H 4.958076 3.762226 0.000000 14 H 4.436497 2.560362 1.808642 0.000000 15 H 3.762226 3.385538 2.972298 2.193707 0.000000 16 H 4.247901 4.449406 2.549736 2.982221 1.808473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.612803 1.491825 0.174396 2 6 0 -0.612803 1.246435 -0.414379 3 6 0 -1.552646 0.428785 0.182804 4 6 0 -0.612803 -1.491825 0.174396 5 6 0 0.612803 -1.246435 -0.414379 6 6 0 1.552646 -0.428785 0.182804 7 1 0 1.344811 2.078083 -0.348911 8 1 0 -0.691074 1.396956 -1.477364 9 1 0 0.691074 -1.396956 -1.477364 10 1 0 1.625239 -0.420649 1.254629 11 1 0 2.470144 -0.209808 -0.330573 12 1 0 0.670431 1.554345 1.245293 13 1 0 -2.470144 0.209808 -0.330573 14 1 0 -1.625239 0.420649 1.254629 15 1 0 -0.670431 -1.554345 1.245293 16 1 0 -1.344811 -2.078083 -0.348911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352299 3.7638409 2.3829158 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8941844339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602793586 A.U. after 8 cycles Convg = 0.3385D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013125 0.000134045 -0.000104971 2 6 -0.000098821 -0.000442665 0.000285888 3 6 0.000015502 0.000140394 -0.000069433 4 6 -0.000001020 -0.000139105 0.000099035 5 6 0.000022565 0.000474546 -0.000248489 6 6 -0.000028419 -0.000134994 0.000075768 7 1 -0.000000076 -0.000037055 -0.000005789 8 1 0.000116434 0.000301873 -0.000242332 9 1 0.000037703 -0.000366314 0.000166737 10 1 -0.000043957 -0.000066565 -0.000016426 11 1 -0.000030697 0.000060211 0.000021639 12 1 0.000016387 0.000030833 0.000003541 13 1 -0.000063250 -0.000020934 0.000024437 14 1 0.000032551 0.000071333 0.000022020 15 1 -0.000013900 -0.000031873 -0.000004760 16 1 0.000025873 0.000026270 -0.000006863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474546 RMS 0.000147068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000159900 RMS 0.000053786 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 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.20352 -0.05372 0.00928 0.01213 0.01689 Eigenvalues --- 0.02016 0.02076 0.02332 0.02378 0.02603 Eigenvalues --- 0.02661 0.02723 0.02948 0.03625 0.05390 Eigenvalues --- 0.05483 0.05798 0.05940 0.06073 0.06880 Eigenvalues --- 0.06958 0.07899 0.09240 0.11372 0.13016 Eigenvalues --- 0.16100 0.16893 0.28014 0.31798 0.32193 Eigenvalues --- 0.35022 0.35140 0.35225 0.35441 0.35764 Eigenvalues --- 0.35764 0.35900 0.35931 0.39642 0.44171 Eigenvalues --- 0.45468 0.592381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23300 -0.00287 -0.00425 -0.23202 -0.00120 R6 R7 R8 R9 R10 1 0.56890 0.00235 0.00423 -0.23300 0.00425 R11 R12 R13 R14 R15 1 0.00287 0.23202 0.00120 -0.00423 -0.00235 R16 A1 A2 A3 A4 1 -0.56890 -0.03231 -0.02839 0.00521 0.00240 A5 A6 A7 A8 A9 1 -0.00093 -0.00075 -0.09484 0.03534 0.02639 A10 A11 A12 A13 A14 1 -0.00247 -0.00812 -0.00703 -0.08676 -0.01695 A15 A16 A17 A18 A19 1 -0.00325 0.02839 0.03231 -0.00521 -0.00240 A20 A21 A22 A23 A24 1 0.00093 0.00075 -0.02639 -0.03534 0.00703 A25 A26 A27 A28 A29 1 0.08676 0.00325 0.01695 0.09484 0.00812 A30 D1 D2 D3 D4 1 0.00247 0.09954 0.09764 -0.01262 -0.01452 D5 D6 D7 D8 D9 1 0.04184 0.09480 -0.01560 0.04371 0.09666 D10 D11 D12 D13 D14 1 -0.01373 -0.00098 0.00916 -0.00047 -0.00076 D15 D16 D17 D18 D19 1 0.00938 -0.00025 -0.01011 0.00002 -0.00961 D20 D21 D22 D23 D24 1 -0.04995 -0.04805 0.01262 0.01452 -0.09954 D25 D26 D27 D28 D29 1 -0.09764 0.01560 -0.09480 0.01373 -0.09666 D30 D31 D32 D33 D34 1 0.04995 0.04805 0.00098 0.01011 0.00076 D35 D36 D37 D38 D39 1 0.00047 0.00961 0.00025 -0.00916 -0.00002 D40 D41 D42 1 -0.00938 -0.04184 -0.04371 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05295 0.23300 0.00000 -0.20352 2 R2 0.00409 -0.00287 0.00000 -0.05372 3 R3 0.00300 -0.00425 -0.00023 0.00928 4 R4 -0.05328 -0.23202 0.00000 0.01213 5 R5 0.00000 -0.00120 -0.00040 0.01689 6 R6 0.58257 0.56890 0.00000 0.02016 7 R7 -0.00409 0.00235 0.00000 0.02076 8 R8 -0.00300 0.00423 -0.00012 0.02332 9 R9 -0.05295 -0.23300 0.00000 0.02378 10 R10 -0.00300 0.00425 0.00000 0.02603 11 R11 -0.00409 0.00287 0.00001 0.02661 12 R12 0.05328 0.23202 -0.00004 0.02723 13 R13 0.00000 0.00120 0.00000 0.02948 14 R14 0.00300 -0.00423 0.00002 0.03625 15 R15 0.00409 -0.00235 -0.00002 0.05390 16 R16 -0.58257 -0.56890 0.00000 0.05483 17 A1 -0.03715 -0.03231 0.00002 0.05798 18 A2 -0.00732 -0.02839 0.00002 0.05940 19 A3 -0.02687 0.00521 0.00000 0.06073 20 A4 -0.00094 0.00240 0.00000 0.06880 21 A5 -0.00626 -0.00093 -0.00001 0.06958 22 A6 0.00715 -0.00075 0.00001 0.07899 23 A7 -0.10930 -0.09484 0.00001 0.09240 24 A8 0.05221 0.03534 0.00000 0.11372 25 A9 0.02248 0.02639 0.00000 0.13016 26 A10 -0.05169 -0.00247 -0.00001 0.16100 27 A11 -0.00922 -0.00812 0.00000 0.16893 28 A12 0.01340 -0.00703 0.00000 0.28014 29 A13 -0.11039 -0.08676 0.00000 0.31798 30 A14 0.00926 -0.01695 0.00003 0.32193 31 A15 -0.03362 -0.00325 0.00000 0.35022 32 A16 0.00732 0.02839 0.00000 0.35140 33 A17 0.03715 0.03231 0.00000 0.35225 34 A18 0.02687 -0.00521 0.00000 0.35441 35 A19 0.00094 -0.00240 0.00000 0.35764 36 A20 0.00626 0.00093 0.00000 0.35764 37 A21 -0.00715 0.00075 -0.00001 0.35900 38 A22 -0.02248 -0.02639 0.00000 0.35931 39 A23 -0.05221 -0.03534 0.00000 0.39642 40 A24 -0.01340 0.00703 0.00008 0.44171 41 A25 0.11039 0.08676 0.00000 0.45468 42 A26 0.03362 0.00325 0.00013 0.59238 43 A27 -0.00926 0.01695 0.000001000.00000 44 A28 0.10930 0.09484 0.000001000.00000 45 A29 0.00922 0.00812 0.000001000.00000 46 A30 0.05169 0.00247 0.000001000.00000 47 D1 0.15692 0.09954 0.000001000.00000 48 D2 0.15557 0.09764 0.000001000.00000 49 D3 0.00273 -0.01262 0.000001000.00000 50 D4 0.00137 -0.01452 0.000001000.00000 51 D5 0.05579 0.04184 0.000001000.00000 52 D6 0.17220 0.09480 0.000001000.00000 53 D7 -0.01287 -0.01560 0.000001000.00000 54 D8 0.05436 0.04371 0.000001000.00000 55 D9 0.17077 0.09666 0.000001000.00000 56 D10 -0.01430 -0.01373 0.000001000.00000 57 D11 -0.00021 -0.00098 0.000001000.00000 58 D12 -0.00836 0.00916 0.000001000.00000 59 D13 0.01728 -0.00047 0.000001000.00000 60 D14 -0.00783 -0.00076 0.000001000.00000 61 D15 -0.01598 0.00938 0.000001000.00000 62 D16 0.00965 -0.00025 0.000001000.00000 63 D17 -0.00251 -0.01011 0.000001000.00000 64 D18 -0.01066 0.00002 0.000001000.00000 65 D19 0.01497 -0.00961 0.000001000.00000 66 D20 -0.05523 -0.04995 0.000001000.00000 67 D21 -0.05387 -0.04805 0.000001000.00000 68 D22 -0.00273 0.01262 0.000001000.00000 69 D23 -0.00137 0.01452 0.000001000.00000 70 D24 -0.15692 -0.09954 0.000001000.00000 71 D25 -0.15557 -0.09764 0.000001000.00000 72 D26 0.01287 0.01560 0.000001000.00000 73 D27 -0.17220 -0.09480 0.000001000.00000 74 D28 0.01430 0.01373 0.000001000.00000 75 D29 -0.17077 -0.09666 0.000001000.00000 76 D30 0.05523 0.04995 0.000001000.00000 77 D31 0.05387 0.04805 0.000001000.00000 78 D32 0.00021 0.00098 0.000001000.00000 79 D33 0.00251 0.01011 0.000001000.00000 80 D34 0.00783 0.00076 0.000001000.00000 81 D35 -0.01728 0.00047 0.000001000.00000 82 D36 -0.01497 0.00961 0.000001000.00000 83 D37 -0.00965 0.00025 0.000001000.00000 84 D38 0.00836 -0.00916 0.000001000.00000 85 D39 0.01066 -0.00002 0.000001000.00000 86 D40 0.01598 -0.00938 0.000001000.00000 87 D41 -0.05579 -0.04184 0.000001000.00000 88 D42 -0.05436 -0.04371 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.37240244D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076880 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61096 0.00001 0.00000 0.00003 0.00003 2.61099 R2 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R3 2.03007 0.00000 0.00000 -0.00001 -0.00001 2.03006 R4 2.61062 -0.00001 0.00000 -0.00007 -0.00007 2.61054 R5 2.03417 -0.00003 0.00000 -0.00003 -0.00003 2.03414 R6 4.04071 0.00010 0.00000 0.00061 0.00061 4.04132 R7 2.02942 0.00000 0.00000 0.00000 0.00000 2.02941 R8 2.03015 0.00000 0.00000 -0.00003 -0.00003 2.03013 R9 2.61096 0.00001 0.00000 0.00003 0.00003 2.61099 R10 2.03007 0.00000 0.00000 -0.00001 -0.00001 2.03006 R11 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R12 2.61062 -0.00001 0.00000 -0.00007 -0.00007 2.61054 R13 2.03417 -0.00003 0.00000 -0.00003 -0.00003 2.03414 R14 2.03015 0.00000 0.00000 -0.00003 -0.00003 2.03013 R15 2.02942 0.00000 0.00000 0.00000 0.00000 2.02941 R16 4.04071 0.00010 0.00000 0.00061 0.00061 4.04132 A1 2.08739 -0.00001 0.00000 -0.00005 -0.00005 2.08734 A2 2.07455 0.00001 0.00000 0.00011 0.00011 2.07467 A3 2.00139 0.00000 0.00000 0.00001 0.00001 2.00140 A4 2.12279 0.00007 0.00000 0.00033 0.00033 2.12312 A5 2.04933 -0.00003 0.00000 -0.00009 -0.00009 2.04924 A6 2.04898 0.00001 0.00000 0.00035 0.00035 2.04934 A7 1.80380 0.00001 0.00000 0.00014 0.00014 1.80394 A8 2.08893 -0.00001 0.00000 -0.00001 -0.00001 2.08892 A9 2.07342 0.00000 0.00000 0.00009 0.00009 2.07351 A10 1.76245 0.00004 0.00000 0.00019 0.00019 1.76265 A11 1.59762 -0.00004 0.00000 -0.00045 -0.00045 1.59717 A12 2.00167 0.00000 0.00000 -0.00004 -0.00003 2.00163 A13 1.80497 -0.00001 0.00000 -0.00005 -0.00005 1.80492 A14 1.59558 -0.00003 0.00000 -0.00031 -0.00031 1.59527 A15 1.76466 0.00004 0.00000 0.00022 0.00022 1.76487 A16 2.07455 0.00001 0.00000 0.00011 0.00011 2.07467 A17 2.08739 -0.00001 0.00000 -0.00005 -0.00005 2.08734 A18 2.00139 0.00000 0.00000 0.00001 0.00001 2.00140 A19 2.12279 0.00007 0.00000 0.00033 0.00033 2.12312 A20 2.04933 -0.00003 0.00000 -0.00009 -0.00009 2.04924 A21 2.04898 0.00001 0.00000 0.00035 0.00035 2.04934 A22 2.07342 0.00000 0.00000 0.00009 0.00009 2.07351 A23 2.08893 -0.00001 0.00000 -0.00001 -0.00001 2.08892 A24 2.00167 0.00000 0.00000 -0.00004 -0.00003 2.00163 A25 1.80497 -0.00001 0.00000 -0.00005 -0.00005 1.80492 A26 1.76466 0.00004 0.00000 0.00022 0.00022 1.76487 A27 1.59558 -0.00003 0.00000 -0.00031 -0.00031 1.59527 A28 1.80380 0.00001 0.00000 0.00014 0.00014 1.80394 A29 1.59762 -0.00004 0.00000 -0.00045 -0.00045 1.59717 A30 1.76245 0.00004 0.00000 0.00019 0.00019 1.76265 D1 3.06912 0.00001 0.00000 0.00017 0.00017 3.06929 D2 0.30853 -0.00011 0.00000 -0.00167 -0.00167 0.30686 D3 -0.60554 0.00002 0.00000 0.00032 0.00032 -0.60522 D4 2.91705 -0.00010 0.00000 -0.00151 -0.00151 2.91554 D5 -1.13494 0.00005 0.00000 0.00051 0.00051 -1.13443 D6 -3.07469 0.00000 0.00000 0.00017 0.00017 -3.07453 D7 0.59848 0.00001 0.00000 0.00009 0.00009 0.59857 D8 1.62572 0.00016 0.00000 0.00225 0.00225 1.62797 D9 -0.31403 0.00011 0.00000 0.00191 0.00191 -0.31212 D10 -2.92404 0.00012 0.00000 0.00183 0.00183 -2.92221 D11 0.00898 -0.00003 0.00000 -0.00053 -0.00053 0.00846 D12 2.10607 -0.00003 0.00000 -0.00051 -0.00051 2.10556 D13 -2.16141 -0.00004 0.00000 -0.00054 -0.00054 -2.16195 D14 2.17968 -0.00002 0.00000 -0.00040 -0.00040 2.17928 D15 -2.00642 -0.00002 0.00000 -0.00038 -0.00038 -2.00680 D16 0.00928 -0.00002 0.00000 -0.00041 -0.00041 0.00887 D17 -2.08732 -0.00003 0.00000 -0.00051 -0.00051 -2.08784 D18 0.00976 -0.00003 0.00000 -0.00050 -0.00050 0.00927 D19 2.02547 -0.00003 0.00000 -0.00053 -0.00053 2.02494 D20 1.12653 -0.00002 0.00000 -0.00004 -0.00004 1.12649 D21 -1.63407 -0.00014 0.00000 -0.00187 -0.00187 -1.63594 D22 -0.60554 0.00002 0.00000 0.00032 0.00032 -0.60522 D23 2.91705 -0.00010 0.00000 -0.00151 -0.00151 2.91554 D24 3.06912 0.00001 0.00000 0.00017 0.00017 3.06929 D25 0.30853 -0.00011 0.00000 -0.00167 -0.00167 0.30686 D26 0.59848 0.00001 0.00000 0.00009 0.00009 0.59857 D27 -3.07469 0.00000 0.00000 0.00017 0.00017 -3.07453 D28 -2.92404 0.00012 0.00000 0.00183 0.00183 -2.92221 D29 -0.31403 0.00011 0.00000 0.00191 0.00191 -0.31212 D30 1.12653 -0.00002 0.00000 -0.00004 -0.00004 1.12649 D31 -1.63407 -0.00014 0.00000 -0.00187 -0.00187 -1.63594 D32 0.00898 -0.00003 0.00000 -0.00053 -0.00053 0.00846 D33 -2.08732 -0.00003 0.00000 -0.00051 -0.00051 -2.08784 D34 2.17968 -0.00002 0.00000 -0.00040 -0.00040 2.17928 D35 -2.16141 -0.00004 0.00000 -0.00054 -0.00054 -2.16195 D36 2.02547 -0.00003 0.00000 -0.00053 -0.00053 2.02494 D37 0.00928 -0.00002 0.00000 -0.00041 -0.00041 0.00887 D38 2.10607 -0.00003 0.00000 -0.00051 -0.00051 2.10556 D39 0.00976 -0.00003 0.00000 -0.00050 -0.00050 0.00927 D40 -2.00642 -0.00002 0.00000 -0.00038 -0.00038 -2.00680 D41 -1.13494 0.00005 0.00000 0.00051 0.00051 -1.13443 D42 1.62572 0.00016 0.00000 0.00225 0.00225 1.62797 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003531 0.001800 NO RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-2.985249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097551 -0.567858 0.214144 2 6 0 0.084290 0.351430 1.229461 3 6 0 1.182710 0.299986 2.065646 4 6 0 0.917856 -1.543720 3.116407 5 6 0 -0.253793 -2.049190 2.586535 6 6 0 -0.349155 -2.417104 1.258407 7 1 0 -0.995826 -0.538080 -0.373731 8 1 0 -0.786284 0.874333 1.586333 9 1 0 -1.169684 -1.825207 3.105823 10 1 0 0.512225 -2.839879 0.775292 11 1 0 -1.291844 -2.748057 0.864564 12 1 0 0.764445 -0.946768 -0.302990 13 1 0 1.261758 0.992009 2.883056 14 1 0 2.123141 -0.030540 1.665075 15 1 0 1.856203 -1.917498 2.750576 16 1 0 0.936609 -1.205788 4.135639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381675 0.000000 3 C 2.412526 1.381440 0.000000 4 C 3.225909 2.801248 2.138574 0.000000 5 C 2.801248 2.778295 2.802408 1.381675 0.000000 6 C 2.138574 2.802408 3.221928 2.412526 1.381440 7 H 1.073956 2.127934 3.376231 4.105430 3.405472 8 H 2.106459 1.076422 2.106313 3.330496 3.135432 9 H 3.330496 3.135432 3.336491 2.106459 1.076422 10 H 2.418428 3.251746 3.460248 2.706545 2.119569 11 H 2.569561 3.410822 4.105676 3.376980 2.128649 12 H 1.074262 2.120456 2.709202 3.474502 3.255994 13 H 3.376980 2.128649 1.073920 2.569561 3.410822 14 H 2.706545 2.119569 1.074298 2.418428 3.251746 15 H 3.474502 3.255994 2.416600 1.074262 2.120456 16 H 4.105430 3.405472 2.571534 1.073956 2.127934 6 7 8 9 10 6 C 0.000000 7 H 2.571534 0.000000 8 H 3.336491 2.425009 0.000000 9 H 2.106313 3.714057 3.121436 0.000000 10 H 1.074298 2.982071 4.017373 3.047909 0.000000 11 H 1.073920 2.550490 3.728035 2.426894 1.808608 12 H 2.416600 1.808476 3.048067 4.016531 2.193212 13 H 4.105676 4.247884 2.426894 3.728035 4.437098 14 H 3.460248 3.760623 3.047909 4.017373 3.358445 15 H 2.709202 4.449512 4.016531 3.048067 2.561017 16 H 3.376231 4.951218 3.714057 2.425009 3.760623 11 12 13 14 15 11 H 0.000000 12 H 2.972566 0.000000 13 H 4.958153 3.762588 0.000000 14 H 4.437098 2.561017 1.808608 0.000000 15 H 3.762588 3.385043 2.972566 2.193212 0.000000 16 H 4.247884 4.449512 2.550490 2.982071 1.808476 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.612817 1.492004 0.174575 2 6 0 -0.612817 1.246670 -0.414199 3 6 0 -1.552823 0.428887 0.182457 4 6 0 -0.612817 -1.492004 0.174575 5 6 0 0.612817 -1.246670 -0.414199 6 6 0 1.552823 -0.428887 0.182457 7 1 0 1.344658 2.078589 -0.348597 8 1 0 -0.691531 1.399152 -1.476856 9 1 0 0.691531 -1.399152 -1.476856 10 1 0 1.625762 -0.420339 1.254241 11 1 0 2.470161 -0.210066 -0.331269 12 1 0 0.670672 1.553972 1.245486 13 1 0 -2.470161 0.210066 -0.331269 14 1 0 -1.625762 0.420339 1.254241 15 1 0 -0.670672 -1.553972 1.245486 16 1 0 -1.344658 -2.078589 -0.348597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349657 3.7627781 2.3822228 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8785011081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602796539 A.U. after 7 cycles Convg = 0.8306D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040666 0.000128876 -0.000052419 2 6 -0.000117549 -0.000357253 0.000166512 3 6 0.000023312 0.000107448 -0.000054261 4 6 -0.000023011 -0.000136257 0.000043760 5 6 0.000047101 0.000386706 -0.000131961 6 6 -0.000016244 -0.000110403 0.000050795 7 1 0.000002115 -0.000037037 -0.000007421 8 1 0.000100773 0.000237338 -0.000162296 9 1 0.000013891 -0.000285276 0.000106059 10 1 -0.000034790 -0.000056230 -0.000016627 11 1 -0.000031933 0.000051751 0.000027212 12 1 0.000017485 0.000027090 0.000012522 13 1 -0.000062624 -0.000012218 0.000019163 14 1 0.000030371 0.000058077 0.000018794 15 1 -0.000017460 -0.000027101 -0.000012535 16 1 0.000027898 0.000024489 -0.000007298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386706 RMS 0.000113607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122857 RMS 0.000040530 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 12 13 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.20352 -0.05372 0.00879 0.01213 0.01723 Eigenvalues --- 0.02016 0.02076 0.02277 0.02378 0.02603 Eigenvalues --- 0.02665 0.02737 0.02948 0.03408 0.05421 Eigenvalues --- 0.05483 0.05663 0.05910 0.06073 0.06881 Eigenvalues --- 0.06928 0.07888 0.09269 0.11380 0.13015 Eigenvalues --- 0.16159 0.16927 0.28014 0.31798 0.32159 Eigenvalues --- 0.35022 0.35140 0.35225 0.35442 0.35764 Eigenvalues --- 0.35764 0.35898 0.35931 0.39641 0.43906 Eigenvalues --- 0.45533 0.576521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23300 -0.00287 -0.00425 -0.23202 -0.00119 R6 R7 R8 R9 R10 1 0.56891 0.00235 0.00423 -0.23300 0.00425 R11 R12 R13 R14 R15 1 0.00287 0.23202 0.00119 -0.00423 -0.00235 R16 A1 A2 A3 A4 1 -0.56891 -0.03232 -0.02836 0.00522 0.00242 A5 A6 A7 A8 A9 1 -0.00095 -0.00076 -0.09484 0.03535 0.02637 A10 A11 A12 A13 A14 1 -0.00248 -0.00810 -0.00703 -0.08676 -0.01692 A15 A16 A17 A18 A19 1 -0.00327 0.02836 0.03232 -0.00522 -0.00242 A20 A21 A22 A23 A24 1 0.00095 0.00076 -0.02637 -0.03535 0.00703 A25 A26 A27 A28 A29 1 0.08676 0.00327 0.01692 0.09484 0.00810 A30 D1 D2 D3 D4 1 0.00248 0.09953 0.09763 -0.01263 -0.01453 D5 D6 D7 D8 D9 1 0.04182 0.09480 -0.01561 0.04368 0.09666 D10 D11 D12 D13 D14 1 -0.01374 -0.00096 0.00919 -0.00044 -0.00077 D15 D16 D17 D18 D19 1 0.00938 -0.00025 -0.01013 0.00002 -0.00961 D20 D21 D22 D23 D24 1 -0.04992 -0.04802 0.01263 0.01453 -0.09953 D25 D26 D27 D28 D29 1 -0.09763 0.01561 -0.09480 0.01374 -0.09666 D30 D31 D32 D33 D34 1 0.04992 0.04802 0.00096 0.01013 0.00077 D35 D36 D37 D38 D39 1 0.00044 0.00961 0.00025 -0.00919 -0.00002 D40 D41 D42 1 -0.00938 -0.04182 -0.04368 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05294 0.23300 0.00000 -0.20352 2 R2 0.00409 -0.00287 0.00000 -0.05372 3 R3 0.00300 -0.00425 -0.00020 0.00879 4 R4 -0.05328 -0.23202 0.00000 0.01213 5 R5 0.00000 -0.00119 -0.00029 0.01723 6 R6 0.58258 0.56891 0.00000 0.02016 7 R7 -0.00409 0.00235 0.00000 0.02076 8 R8 -0.00300 0.00423 -0.00011 0.02277 9 R9 -0.05294 -0.23300 0.00000 0.02378 10 R10 -0.00300 0.00425 0.00000 0.02603 11 R11 -0.00409 0.00287 -0.00002 0.02665 12 R12 0.05328 0.23202 0.00005 0.02737 13 R13 0.00000 0.00119 0.00000 0.02948 14 R14 0.00300 -0.00423 -0.00002 0.03408 15 R15 0.00409 -0.00235 0.00000 0.05421 16 R16 -0.58258 -0.56891 0.00000 0.05483 17 A1 -0.03717 -0.03232 -0.00001 0.05663 18 A2 -0.00729 -0.02836 0.00000 0.05910 19 A3 -0.02686 0.00522 0.00000 0.06073 20 A4 -0.00091 0.00242 0.00000 0.06881 21 A5 -0.00628 -0.00095 0.00000 0.06928 22 A6 0.00714 -0.00076 0.00001 0.07888 23 A7 -0.10931 -0.09484 -0.00001 0.09269 24 A8 0.05222 0.03535 0.00000 0.11380 25 A9 0.02246 0.02637 0.00000 0.13015 26 A10 -0.05169 -0.00248 0.00001 0.16159 27 A11 -0.00920 -0.00810 -0.00001 0.16927 28 A12 0.01338 -0.00703 0.00000 0.28014 29 A13 -0.11039 -0.08676 0.00000 0.31798 30 A14 0.00928 -0.01692 0.00001 0.32159 31 A15 -0.03364 -0.00327 0.00000 0.35022 32 A16 0.00729 0.02836 0.00000 0.35140 33 A17 0.03717 0.03232 0.00000 0.35225 34 A18 0.02686 -0.00522 0.00000 0.35442 35 A19 0.00091 -0.00242 0.00000 0.35764 36 A20 0.00628 0.00095 0.00000 0.35764 37 A21 -0.00714 0.00076 0.00000 0.35898 38 A22 -0.02246 -0.02637 0.00000 0.35931 39 A23 -0.05222 -0.03535 0.00000 0.39641 40 A24 -0.01338 0.00703 0.00001 0.43906 41 A25 0.11039 0.08676 0.00000 0.45533 42 A26 0.03364 0.00327 0.00009 0.57652 43 A27 -0.00928 0.01692 0.000001000.00000 44 A28 0.10931 0.09484 0.000001000.00000 45 A29 0.00920 0.00810 0.000001000.00000 46 A30 0.05169 0.00248 0.000001000.00000 47 D1 0.15691 0.09953 0.000001000.00000 48 D2 0.15556 0.09763 0.000001000.00000 49 D3 0.00271 -0.01263 0.000001000.00000 50 D4 0.00136 -0.01453 0.000001000.00000 51 D5 0.05577 0.04182 0.000001000.00000 52 D6 0.17219 0.09480 0.000001000.00000 53 D7 -0.01289 -0.01561 0.000001000.00000 54 D8 0.05434 0.04368 0.000001000.00000 55 D9 0.17076 0.09666 0.000001000.00000 56 D10 -0.01431 -0.01374 0.000001000.00000 57 D11 -0.00018 -0.00096 0.000001000.00000 58 D12 -0.00832 0.00919 0.000001000.00000 59 D13 0.01732 -0.00044 0.000001000.00000 60 D14 -0.00785 -0.00077 0.000001000.00000 61 D15 -0.01599 0.00938 0.000001000.00000 62 D16 0.00964 -0.00025 0.000001000.00000 63 D17 -0.00252 -0.01013 0.000001000.00000 64 D18 -0.01066 0.00002 0.000001000.00000 65 D19 0.01497 -0.00961 0.000001000.00000 66 D20 -0.05519 -0.04992 0.000001000.00000 67 D21 -0.05385 -0.04802 0.000001000.00000 68 D22 -0.00271 0.01263 0.000001000.00000 69 D23 -0.00136 0.01453 0.000001000.00000 70 D24 -0.15691 -0.09953 0.000001000.00000 71 D25 -0.15556 -0.09763 0.000001000.00000 72 D26 0.01289 0.01561 0.000001000.00000 73 D27 -0.17219 -0.09480 0.000001000.00000 74 D28 0.01431 0.01374 0.000001000.00000 75 D29 -0.17076 -0.09666 0.000001000.00000 76 D30 0.05519 0.04992 0.000001000.00000 77 D31 0.05385 0.04802 0.000001000.00000 78 D32 0.00018 0.00096 0.000001000.00000 79 D33 0.00252 0.01013 0.000001000.00000 80 D34 0.00785 0.00077 0.000001000.00000 81 D35 -0.01732 0.00044 0.000001000.00000 82 D36 -0.01497 0.00961 0.000001000.00000 83 D37 -0.00964 0.00025 0.000001000.00000 84 D38 0.00832 -0.00919 0.000001000.00000 85 D39 0.01066 -0.00002 0.000001000.00000 86 D40 0.01599 -0.00938 0.000001000.00000 87 D41 -0.05577 -0.04182 0.000001000.00000 88 D42 -0.05434 -0.04368 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.37244214D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057527 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61099 -0.00003 0.00000 -0.00012 -0.00012 2.61087 R2 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R3 2.03006 0.00000 0.00000 -0.00002 -0.00002 2.03004 R4 2.61054 -0.00001 0.00000 -0.00002 -0.00002 2.61052 R5 2.03414 -0.00002 0.00000 -0.00005 -0.00005 2.03410 R6 4.04132 0.00008 0.00000 0.00070 0.00070 4.04202 R7 2.02941 0.00000 0.00000 0.00001 0.00001 2.02942 R8 2.03013 0.00000 0.00000 -0.00001 -0.00001 2.03012 R9 2.61099 -0.00003 0.00000 -0.00012 -0.00012 2.61087 R10 2.03006 0.00000 0.00000 -0.00002 -0.00002 2.03004 R11 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R12 2.61054 -0.00001 0.00000 -0.00002 -0.00002 2.61052 R13 2.03414 -0.00002 0.00000 -0.00005 -0.00005 2.03410 R14 2.03013 0.00000 0.00000 -0.00001 -0.00001 2.03012 R15 2.02941 0.00000 0.00000 0.00001 0.00001 2.02942 R16 4.04132 0.00008 0.00000 0.00070 0.00070 4.04202 A1 2.08734 0.00000 0.00000 0.00005 0.00005 2.08740 A2 2.07467 0.00000 0.00000 0.00002 0.00002 2.07469 A3 2.00140 0.00000 0.00000 0.00002 0.00002 2.00142 A4 2.12312 0.00003 0.00000 0.00017 0.00017 2.12329 A5 2.04924 0.00001 0.00000 0.00027 0.00027 2.04950 A6 2.04934 -0.00001 0.00000 0.00002 0.00002 2.04935 A7 1.80394 0.00001 0.00000 0.00003 0.00003 1.80397 A8 2.08892 -0.00001 0.00000 -0.00010 -0.00010 2.08882 A9 2.07351 0.00000 0.00000 0.00007 0.00007 2.07358 A10 1.76265 0.00003 0.00000 0.00027 0.00027 1.76292 A11 1.59717 -0.00002 0.00000 -0.00027 -0.00027 1.59690 A12 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 A13 1.80492 0.00000 0.00000 0.00002 0.00002 1.80494 A14 1.59527 -0.00002 0.00000 -0.00022 -0.00022 1.59505 A15 1.76487 0.00002 0.00000 0.00001 0.00001 1.76488 A16 2.07467 0.00000 0.00000 0.00002 0.00002 2.07469 A17 2.08734 0.00000 0.00000 0.00005 0.00005 2.08740 A18 2.00140 0.00000 0.00000 0.00002 0.00002 2.00142 A19 2.12312 0.00003 0.00000 0.00017 0.00017 2.12329 A20 2.04924 0.00001 0.00000 0.00027 0.00027 2.04950 A21 2.04934 -0.00001 0.00000 0.00002 0.00002 2.04935 A22 2.07351 0.00000 0.00000 0.00007 0.00007 2.07358 A23 2.08892 -0.00001 0.00000 -0.00010 -0.00010 2.08882 A24 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 A25 1.80492 0.00000 0.00000 0.00002 0.00002 1.80494 A26 1.76487 0.00002 0.00000 0.00001 0.00001 1.76488 A27 1.59527 -0.00002 0.00000 -0.00022 -0.00022 1.59505 A28 1.80394 0.00001 0.00000 0.00003 0.00003 1.80397 A29 1.59717 -0.00002 0.00000 -0.00027 -0.00027 1.59690 A30 1.76265 0.00003 0.00000 0.00027 0.00027 1.76292 D1 3.06929 0.00001 0.00000 0.00011 0.00011 3.06939 D2 0.30686 -0.00008 0.00000 -0.00124 -0.00124 0.30562 D3 -0.60522 0.00002 0.00000 0.00030 0.00030 -0.60492 D4 2.91554 -0.00007 0.00000 -0.00105 -0.00105 2.91449 D5 -1.13443 0.00003 0.00000 0.00034 0.00034 -1.13409 D6 -3.07453 0.00000 0.00000 0.00004 0.00004 -3.07449 D7 0.59857 0.00001 0.00000 0.00006 0.00006 0.59863 D8 1.62797 0.00012 0.00000 0.00174 0.00174 1.62971 D9 -0.31212 0.00009 0.00000 0.00144 0.00144 -0.31069 D10 -2.92221 0.00010 0.00000 0.00146 0.00146 -2.92075 D11 0.00846 -0.00003 0.00000 -0.00042 -0.00042 0.00804 D12 2.10556 -0.00003 0.00000 -0.00046 -0.00046 2.10510 D13 -2.16195 -0.00003 0.00000 -0.00049 -0.00049 -2.16244 D14 2.17928 -0.00002 0.00000 -0.00041 -0.00041 2.17887 D15 -2.00680 -0.00002 0.00000 -0.00045 -0.00045 -2.00725 D16 0.00887 -0.00003 0.00000 -0.00048 -0.00048 0.00839 D17 -2.08784 -0.00002 0.00000 -0.00042 -0.00042 -2.08825 D18 0.00927 -0.00002 0.00000 -0.00046 -0.00046 0.00881 D19 2.02494 -0.00003 0.00000 -0.00049 -0.00049 2.02445 D20 1.12649 -0.00001 0.00000 0.00006 0.00006 1.12654 D21 -1.63594 -0.00010 0.00000 -0.00129 -0.00129 -1.63723 D22 -0.60522 0.00002 0.00000 0.00030 0.00030 -0.60492 D23 2.91554 -0.00007 0.00000 -0.00105 -0.00105 2.91449 D24 3.06929 0.00001 0.00000 0.00011 0.00011 3.06939 D25 0.30686 -0.00008 0.00000 -0.00124 -0.00124 0.30562 D26 0.59857 0.00001 0.00000 0.00006 0.00006 0.59863 D27 -3.07453 0.00000 0.00000 0.00004 0.00004 -3.07449 D28 -2.92221 0.00010 0.00000 0.00146 0.00146 -2.92075 D29 -0.31212 0.00009 0.00000 0.00144 0.00144 -0.31069 D30 1.12649 -0.00001 0.00000 0.00006 0.00006 1.12654 D31 -1.63594 -0.00010 0.00000 -0.00129 -0.00129 -1.63723 D32 0.00846 -0.00003 0.00000 -0.00042 -0.00042 0.00804 D33 -2.08784 -0.00002 0.00000 -0.00042 -0.00042 -2.08825 D34 2.17928 -0.00002 0.00000 -0.00041 -0.00041 2.17887 D35 -2.16195 -0.00003 0.00000 -0.00049 -0.00049 -2.16244 D36 2.02494 -0.00003 0.00000 -0.00049 -0.00049 2.02445 D37 0.00887 -0.00003 0.00000 -0.00048 -0.00048 0.00839 D38 2.10556 -0.00003 0.00000 -0.00046 -0.00046 2.10510 D39 0.00927 -0.00002 0.00000 -0.00046 -0.00046 0.00881 D40 -2.00680 -0.00002 0.00000 -0.00045 -0.00045 -2.00725 D41 -1.13443 0.00003 0.00000 0.00034 0.00034 -1.13409 D42 1.62797 0.00012 0.00000 0.00174 0.00174 1.62971 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002858 0.001800 NO RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-1.769455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097395 -0.567739 0.214041 2 6 0 0.084363 0.351558 1.229280 3 6 0 1.182581 0.300278 2.065723 4 6 0 0.917922 -1.543932 3.116402 5 6 0 -0.253713 -2.049382 2.586641 6 6 0 -0.349435 -2.417225 1.258531 7 1 0 -0.995526 -0.537918 -0.374052 8 1 0 -0.785841 0.875599 1.585309 9 1 0 -1.169539 -1.826720 3.106559 10 1 0 0.511759 -2.840024 0.775112 11 1 0 -1.292285 -2.748122 0.865018 12 1 0 0.764644 -0.946958 -0.302777 13 1 0 1.261300 0.992451 2.883044 14 1 0 2.123159 -0.030208 1.665475 15 1 0 1.856250 -1.917411 2.750242 16 1 0 0.936860 -1.206180 4.135689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381613 0.000000 3 C 2.412575 1.381430 0.000000 4 C 3.226069 2.801595 2.138944 0.000000 5 C 2.801595 2.778712 2.802713 1.381613 0.000000 6 C 2.138944 2.802713 3.222337 2.412575 1.381430 7 H 1.073956 2.127910 3.376274 4.105681 3.405953 8 H 2.106551 1.076397 2.106295 3.331844 3.137092 9 H 3.331844 3.137092 3.337653 2.106551 1.076397 10 H 2.418501 3.251943 3.460805 2.706744 2.119599 11 H 2.570136 3.411138 4.106020 3.376954 2.128581 12 H 1.074253 2.120406 2.709254 3.474285 3.255937 13 H 3.376954 2.128581 1.073924 2.570136 3.411138 14 H 2.706744 2.119599 1.074294 2.418501 3.251943 15 H 3.474285 3.255937 2.416721 1.074253 2.120406 16 H 4.105681 3.405953 2.571878 1.073956 2.127910 6 7 8 9 10 6 C 0.000000 7 H 2.571878 0.000000 8 H 3.337653 2.425097 0.000000 9 H 2.106295 3.715635 3.124733 0.000000 10 H 1.074294 2.981975 4.018214 3.047818 0.000000 11 H 1.073924 2.551149 3.729164 2.426635 1.808620 12 H 2.416721 1.808478 3.048046 4.017290 2.193056 13 H 4.106020 4.247819 2.426635 3.729164 4.437685 14 H 3.460805 3.760802 3.047818 4.018214 3.359229 15 H 2.709254 4.449363 4.017290 3.048046 2.561251 16 H 3.376274 4.951611 3.715635 2.425097 3.760802 11 12 13 14 15 11 H 0.000000 12 H 2.973028 0.000000 13 H 4.958338 3.762635 0.000000 14 H 4.437685 2.561251 1.808620 0.000000 15 H 3.762635 3.384421 2.973028 2.193056 0.000000 16 H 4.247819 4.449363 2.551149 2.981975 1.808478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.612788 1.492103 0.174711 2 6 0 -0.612788 1.246917 -0.414104 3 6 0 -1.552973 0.429114 0.182218 4 6 0 -0.612788 -1.492103 0.174711 5 6 0 0.612788 -1.246917 -0.414104 6 6 0 1.552973 -0.429114 0.182218 7 1 0 1.344660 2.078823 -0.348265 8 1 0 -0.692089 1.400714 -1.476502 9 1 0 0.692089 -1.400714 -1.476502 10 1 0 1.626171 -0.420325 1.253979 11 1 0 2.470212 -0.210549 -0.331800 12 1 0 0.670690 1.553625 1.245637 13 1 0 -2.470212 0.210549 -0.331800 14 1 0 -1.626171 0.420325 1.253979 15 1 0 -0.670690 -1.553625 1.245637 16 1 0 -1.344660 -2.078823 -0.348265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350334 3.7616342 2.3816644 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8661176620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602798294 A.U. after 7 cycles Convg = 0.9844D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023369 0.000082216 -0.000061192 2 6 -0.000082109 -0.000266767 0.000159453 3 6 0.000025095 0.000086968 -0.000054929 4 6 0.000003491 -0.000093445 0.000048019 5 6 0.000013176 0.000295586 -0.000125645 6 6 -0.000002945 -0.000096229 0.000044065 7 1 0.000005091 -0.000030938 -0.000010451 8 1 0.000060759 0.000178845 -0.000130627 9 1 0.000009971 -0.000208415 0.000095938 10 1 -0.000032942 -0.000040950 -0.000022216 11 1 -0.000025961 0.000051166 0.000020261 12 1 0.000018531 0.000016502 0.000017380 13 1 -0.000054994 -0.000017321 0.000019443 14 1 0.000025981 0.000043860 0.000025630 15 1 -0.000014139 -0.000018338 -0.000019534 16 1 0.000027624 0.000017260 -0.000005594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295586 RMS 0.000088341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092217 RMS 0.000030791 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 12 13 14 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.20352 -0.05372 0.00792 0.01213 0.01831 Eigenvalues --- 0.02016 0.02076 0.02099 0.02378 0.02603 Eigenvalues --- 0.02665 0.02732 0.02948 0.03344 0.05424 Eigenvalues --- 0.05483 0.05529 0.05897 0.06073 0.06882 Eigenvalues --- 0.06945 0.07872 0.09299 0.11386 0.13015 Eigenvalues --- 0.16203 0.16950 0.28014 0.31798 0.32142 Eigenvalues --- 0.35022 0.35140 0.35225 0.35442 0.35764 Eigenvalues --- 0.35764 0.35898 0.35931 0.39641 0.43760 Eigenvalues --- 0.45595 0.565861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23300 -0.00287 -0.00425 -0.23202 -0.00119 R6 R7 R8 R9 R10 1 0.56892 0.00236 0.00423 -0.23300 0.00425 R11 R12 R13 R14 R15 1 0.00287 0.23202 0.00119 -0.00423 -0.00236 R16 A1 A2 A3 A4 1 -0.56892 -0.03233 -0.02834 0.00522 0.00244 A5 A6 A7 A8 A9 1 -0.00097 -0.00076 -0.09483 0.03536 0.02637 A10 A11 A12 A13 A14 1 -0.00249 -0.00809 -0.00703 -0.08677 -0.01691 A15 A16 A17 A18 A19 1 -0.00327 0.02834 0.03233 -0.00522 -0.00244 A20 A21 A22 A23 A24 1 0.00097 0.00076 -0.02637 -0.03536 0.00703 A25 A26 A27 A28 A29 1 0.08677 0.00327 0.01691 0.09483 0.00809 A30 D1 D2 D3 D4 1 0.00249 0.09953 0.09763 -0.01264 -0.01454 D5 D6 D7 D8 D9 1 0.04181 0.09479 -0.01561 0.04367 0.09665 D10 D11 D12 D13 D14 1 -0.01375 -0.00094 0.00921 -0.00042 -0.00078 D15 D16 D17 D18 D19 1 0.00938 -0.00026 -0.01013 0.00002 -0.00961 D20 D21 D22 D23 D24 1 -0.04991 -0.04801 0.01264 0.01454 -0.09953 D25 D26 D27 D28 D29 1 -0.09763 0.01561 -0.09479 0.01375 -0.09665 D30 D31 D32 D33 D34 1 0.04991 0.04801 0.00094 0.01013 0.00078 D35 D36 D37 D38 D39 1 0.00042 0.00961 0.00026 -0.00921 -0.00002 D40 D41 D42 1 -0.00938 -0.04181 -0.04367 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05294 0.23300 0.00000 -0.20352 2 R2 0.00409 -0.00287 0.00000 -0.05372 3 R3 0.00300 -0.00425 -0.00017 0.00792 4 R4 -0.05328 -0.23202 0.00000 0.01213 5 R5 0.00000 -0.00119 -0.00022 0.01831 6 R6 0.58259 0.56892 0.00000 0.02016 7 R7 -0.00409 0.00236 0.00000 0.02076 8 R8 -0.00300 0.00423 -0.00007 0.02099 9 R9 -0.05294 -0.23300 0.00000 0.02378 10 R10 -0.00300 0.00425 0.00000 0.02603 11 R11 -0.00409 0.00287 0.00001 0.02665 12 R12 0.05328 0.23202 0.00000 0.02732 13 R13 0.00000 0.00119 0.00000 0.02948 14 R14 0.00300 -0.00423 0.00000 0.03344 15 R15 0.00409 -0.00236 0.00001 0.05424 16 R16 -0.58259 -0.56892 0.00000 0.05483 17 A1 -0.03718 -0.03233 0.00001 0.05529 18 A2 -0.00726 -0.02834 0.00000 0.05897 19 A3 -0.02685 0.00522 0.00000 0.06073 20 A4 -0.00089 0.00244 0.00000 0.06882 21 A5 -0.00630 -0.00097 0.00000 0.06945 22 A6 0.00714 -0.00076 0.00000 0.07872 23 A7 -0.10931 -0.09483 0.00000 0.09299 24 A8 0.05224 0.03536 0.00000 0.11386 25 A9 0.02245 0.02637 0.00000 0.13015 26 A10 -0.05170 -0.00249 0.00000 0.16203 27 A11 -0.00920 -0.00809 0.00000 0.16950 28 A12 0.01338 -0.00703 0.00000 0.28014 29 A13 -0.11040 -0.08677 0.00000 0.31798 30 A14 0.00929 -0.01691 0.00001 0.32142 31 A15 -0.03364 -0.00327 0.00000 0.35022 32 A16 0.00726 0.02834 0.00000 0.35140 33 A17 0.03718 0.03233 0.00000 0.35225 34 A18 0.02685 -0.00522 0.00000 0.35442 35 A19 0.00089 -0.00244 0.00000 0.35764 36 A20 0.00630 0.00097 0.00000 0.35764 37 A21 -0.00714 0.00076 0.00000 0.35898 38 A22 -0.02245 -0.02637 0.00000 0.35931 39 A23 -0.05224 -0.03536 0.00000 0.39641 40 A24 -0.01338 0.00703 0.00002 0.43760 41 A25 0.11040 0.08677 0.00000 0.45595 42 A26 0.03364 0.00327 0.00003 0.56586 43 A27 -0.00929 0.01691 0.000001000.00000 44 A28 0.10931 0.09483 0.000001000.00000 45 A29 0.00920 0.00809 0.000001000.00000 46 A30 0.05170 0.00249 0.000001000.00000 47 D1 0.15690 0.09953 0.000001000.00000 48 D2 0.15556 0.09763 0.000001000.00000 49 D3 0.00270 -0.01264 0.000001000.00000 50 D4 0.00136 -0.01454 0.000001000.00000 51 D5 0.05576 0.04181 0.000001000.00000 52 D6 0.17218 0.09479 0.000001000.00000 53 D7 -0.01289 -0.01561 0.000001000.00000 54 D8 0.05434 0.04367 0.000001000.00000 55 D9 0.17075 0.09665 0.000001000.00000 56 D10 -0.01432 -0.01375 0.000001000.00000 57 D11 -0.00016 -0.00094 0.000001000.00000 58 D12 -0.00829 0.00921 0.000001000.00000 59 D13 0.01734 -0.00042 0.000001000.00000 60 D14 -0.00786 -0.00078 0.000001000.00000 61 D15 -0.01600 0.00938 0.000001000.00000 62 D16 0.00964 -0.00026 0.000001000.00000 63 D17 -0.00253 -0.01013 0.000001000.00000 64 D18 -0.01066 0.00002 0.000001000.00000 65 D19 0.01497 -0.00961 0.000001000.00000 66 D20 -0.05517 -0.04991 0.000001000.00000 67 D21 -0.05383 -0.04801 0.000001000.00000 68 D22 -0.00270 0.01264 0.000001000.00000 69 D23 -0.00136 0.01454 0.000001000.00000 70 D24 -0.15690 -0.09953 0.000001000.00000 71 D25 -0.15556 -0.09763 0.000001000.00000 72 D26 0.01289 0.01561 0.000001000.00000 73 D27 -0.17218 -0.09479 0.000001000.00000 74 D28 0.01432 0.01375 0.000001000.00000 75 D29 -0.17075 -0.09665 0.000001000.00000 76 D30 0.05517 0.04991 0.000001000.00000 77 D31 0.05383 0.04801 0.000001000.00000 78 D32 0.00016 0.00094 0.000001000.00000 79 D33 0.00253 0.01013 0.000001000.00000 80 D34 0.00786 0.00078 0.000001000.00000 81 D35 -0.01734 0.00042 0.000001000.00000 82 D36 -0.01497 0.00961 0.000001000.00000 83 D37 -0.00964 0.00026 0.000001000.00000 84 D38 0.00829 -0.00921 0.000001000.00000 85 D39 0.01066 -0.00002 0.000001000.00000 86 D40 0.01600 -0.00938 0.000001000.00000 87 D41 -0.05576 -0.04181 0.000001000.00000 88 D42 -0.05434 -0.04367 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.37248639D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048044 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61087 0.00000 0.00000 -0.00002 -0.00002 2.61085 R2 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R3 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03004 R4 2.61052 0.00000 0.00000 -0.00004 -0.00004 2.61049 R5 2.03410 -0.00001 0.00000 -0.00001 -0.00001 2.03409 R6 4.04202 0.00005 0.00000 0.00051 0.00051 4.04252 R7 2.02942 0.00000 0.00000 0.00000 0.00000 2.02942 R8 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R9 2.61087 0.00000 0.00000 -0.00002 -0.00002 2.61085 R10 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03004 R11 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R12 2.61052 0.00000 0.00000 -0.00004 -0.00004 2.61049 R13 2.03410 -0.00001 0.00000 -0.00001 -0.00001 2.03409 R14 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R15 2.02942 0.00000 0.00000 0.00000 0.00000 2.02942 R16 4.04202 0.00005 0.00000 0.00051 0.00051 4.04252 A1 2.08740 0.00000 0.00000 -0.00001 -0.00001 2.08739 A2 2.07469 0.00001 0.00000 0.00006 0.00006 2.07475 A3 2.00142 0.00000 0.00000 0.00003 0.00003 2.00145 A4 2.12329 0.00002 0.00000 0.00016 0.00016 2.12345 A5 2.04950 -0.00001 0.00000 -0.00001 -0.00001 2.04949 A6 2.04935 0.00001 0.00000 0.00020 0.00020 2.04955 A7 1.80397 0.00001 0.00000 0.00008 0.00008 1.80405 A8 2.08882 0.00000 0.00000 -0.00003 -0.00003 2.08879 A9 2.07358 0.00000 0.00000 0.00008 0.00008 2.07366 A10 1.76292 0.00001 0.00000 0.00012 0.00012 1.76304 A11 1.59690 -0.00002 0.00000 -0.00032 -0.00032 1.59658 A12 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A13 1.80494 -0.00001 0.00000 -0.00006 -0.00006 1.80488 A14 1.59505 -0.00002 0.00000 -0.00020 -0.00020 1.59485 A15 1.76488 0.00001 0.00000 0.00008 0.00008 1.76497 A16 2.07469 0.00001 0.00000 0.00006 0.00006 2.07475 A17 2.08740 0.00000 0.00000 -0.00001 -0.00001 2.08739 A18 2.00142 0.00000 0.00000 0.00003 0.00003 2.00145 A19 2.12329 0.00002 0.00000 0.00016 0.00016 2.12345 A20 2.04950 -0.00001 0.00000 -0.00001 -0.00001 2.04949 A21 2.04935 0.00001 0.00000 0.00020 0.00020 2.04955 A22 2.07358 0.00000 0.00000 0.00008 0.00008 2.07366 A23 2.08882 0.00000 0.00000 -0.00003 -0.00003 2.08879 A24 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A25 1.80494 -0.00001 0.00000 -0.00006 -0.00006 1.80488 A26 1.76488 0.00001 0.00000 0.00008 0.00008 1.76497 A27 1.59505 -0.00002 0.00000 -0.00020 -0.00020 1.59485 A28 1.80397 0.00001 0.00000 0.00008 0.00008 1.80405 A29 1.59690 -0.00002 0.00000 -0.00032 -0.00032 1.59658 A30 1.76292 0.00001 0.00000 0.00012 0.00012 1.76304 D1 3.06939 0.00001 0.00000 0.00016 0.00016 3.06955 D2 0.30562 -0.00006 0.00000 -0.00091 -0.00091 0.30471 D3 -0.60492 0.00002 0.00000 0.00035 0.00035 -0.60457 D4 2.91449 -0.00005 0.00000 -0.00072 -0.00072 2.91377 D5 -1.13409 0.00002 0.00000 0.00030 0.00030 -1.13379 D6 -3.07449 0.00000 0.00000 0.00011 0.00011 -3.07438 D7 0.59863 0.00000 0.00000 0.00000 0.00000 0.59863 D8 1.62971 0.00009 0.00000 0.00133 0.00133 1.63104 D9 -0.31069 0.00007 0.00000 0.00114 0.00114 -0.30955 D10 -2.92075 0.00007 0.00000 0.00102 0.00102 -2.91973 D11 0.00804 -0.00003 0.00000 -0.00045 -0.00045 0.00759 D12 2.10510 -0.00003 0.00000 -0.00045 -0.00045 2.10465 D13 -2.16244 -0.00003 0.00000 -0.00045 -0.00045 -2.16290 D14 2.17887 -0.00002 0.00000 -0.00040 -0.00040 2.17847 D15 -2.00725 -0.00002 0.00000 -0.00040 -0.00040 -2.00765 D16 0.00839 -0.00002 0.00000 -0.00040 -0.00040 0.00798 D17 -2.08825 -0.00003 0.00000 -0.00045 -0.00045 -2.08871 D18 0.00881 -0.00002 0.00000 -0.00045 -0.00045 0.00836 D19 2.02445 -0.00003 0.00000 -0.00046 -0.00046 2.02399 D20 1.12654 0.00000 0.00000 0.00010 0.00010 1.12664 D21 -1.63723 -0.00007 0.00000 -0.00097 -0.00097 -1.63820 D22 -0.60492 0.00002 0.00000 0.00035 0.00035 -0.60457 D23 2.91449 -0.00005 0.00000 -0.00072 -0.00072 2.91377 D24 3.06939 0.00001 0.00000 0.00016 0.00016 3.06955 D25 0.30562 -0.00006 0.00000 -0.00091 -0.00091 0.30471 D26 0.59863 0.00000 0.00000 0.00000 0.00000 0.59863 D27 -3.07449 0.00000 0.00000 0.00011 0.00011 -3.07438 D28 -2.92075 0.00007 0.00000 0.00102 0.00102 -2.91973 D29 -0.31069 0.00007 0.00000 0.00114 0.00114 -0.30955 D30 1.12654 0.00000 0.00000 0.00010 0.00010 1.12664 D31 -1.63723 -0.00007 0.00000 -0.00097 -0.00097 -1.63820 D32 0.00804 -0.00003 0.00000 -0.00045 -0.00045 0.00759 D33 -2.08825 -0.00003 0.00000 -0.00045 -0.00045 -2.08871 D34 2.17887 -0.00002 0.00000 -0.00040 -0.00040 2.17847 D35 -2.16244 -0.00003 0.00000 -0.00045 -0.00045 -2.16290 D36 2.02445 -0.00003 0.00000 -0.00046 -0.00046 2.02399 D37 0.00839 -0.00002 0.00000 -0.00040 -0.00040 0.00798 D38 2.10510 -0.00003 0.00000 -0.00045 -0.00045 2.10465 D39 0.00881 -0.00002 0.00000 -0.00045 -0.00045 0.00836 D40 -2.00725 -0.00002 0.00000 -0.00040 -0.00040 -2.00765 D41 -1.13409 0.00002 0.00000 0.00030 0.00030 -1.13379 D42 1.62971 0.00009 0.00000 0.00133 0.00133 1.63104 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001929 0.001800 NO RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-1.076773D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097233 -0.567682 0.213893 2 6 0 0.084414 0.351629 1.229128 3 6 0 1.182421 0.300506 2.065825 4 6 0 0.918058 -1.544114 3.116404 5 6 0 -0.253628 -2.049509 2.586727 6 6 0 -0.349705 -2.417273 1.258641 7 1 0 -0.995215 -0.537747 -0.374420 8 1 0 -0.785666 0.876437 1.584318 9 1 0 -1.169275 -1.827741 3.107335 10 1 0 0.511299 -2.840079 0.774906 11 1 0 -1.292705 -2.748012 0.865355 12 1 0 0.764845 -0.947228 -0.302614 13 1 0 1.260828 0.992713 2.883144 14 1 0 2.123144 -0.029954 1.665914 15 1 0 1.856380 -1.917279 2.749917 16 1 0 0.937142 -1.206599 4.135766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381605 0.000000 3 C 2.412658 1.381411 0.000000 4 C 3.226268 2.801895 2.139211 0.000000 5 C 2.801895 2.778995 2.802882 1.381605 0.000000 6 C 2.139211 2.802882 3.222620 2.412658 1.381411 7 H 1.073955 2.127898 3.376323 4.106000 3.406430 8 H 2.106534 1.076394 2.106399 3.333021 3.138320 9 H 3.333021 3.138320 3.338361 2.106534 1.076394 10 H 2.418436 3.252006 3.461235 2.706952 2.119625 11 H 2.570485 3.411240 4.106195 3.376991 2.128546 12 H 1.074250 2.120436 2.709375 3.474109 3.255857 13 H 3.376991 2.128546 1.073922 2.570485 3.411240 14 H 2.706952 2.119625 1.074286 2.418436 3.252006 15 H 3.474109 3.255857 2.416769 1.074250 2.120436 16 H 4.106000 3.406430 2.572195 1.073955 2.127898 6 7 8 9 10 6 C 0.000000 7 H 2.572195 0.000000 8 H 3.338361 2.424970 0.000000 9 H 2.106399 3.717122 3.127189 0.000000 10 H 1.074286 2.981822 4.018676 3.047849 0.000000 11 H 1.073922 2.551629 3.729695 2.426646 1.808614 12 H 2.416769 1.808491 3.048008 4.017945 2.192765 13 H 4.106195 4.247795 2.426646 3.729695 4.438102 14 H 3.461235 3.760981 3.047849 4.018676 3.359872 15 H 2.709375 4.449290 4.017945 3.048008 2.561537 16 H 3.376323 4.952084 3.717122 2.424970 3.760981 11 12 13 14 15 11 H 0.000000 12 H 2.973295 0.000000 13 H 4.958329 3.762768 0.000000 14 H 4.438102 2.561537 1.808614 0.000000 15 H 3.762768 3.383843 2.973295 2.192765 0.000000 16 H 4.247795 4.449290 2.551629 2.981822 1.808491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.612765 1.492220 0.174888 2 6 0 -0.612765 1.247086 -0.414024 3 6 0 -1.553088 0.429229 0.181961 4 6 0 -0.612765 -1.492220 0.174888 5 6 0 0.612765 -1.247086 -0.414024 6 6 0 1.553088 -0.429229 0.181961 7 1 0 1.344595 2.079147 -0.347913 8 1 0 -0.692271 1.401995 -1.476241 9 1 0 0.692271 -1.401995 -1.476241 10 1 0 1.626541 -0.420177 1.253696 11 1 0 2.470191 -0.210745 -0.332330 12 1 0 0.670731 1.553293 1.245833 13 1 0 -2.470191 0.210745 -0.332330 14 1 0 -1.626541 0.420177 1.253696 15 1 0 -0.670731 -1.553293 1.245833 16 1 0 -1.344595 -2.079147 -0.347913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349519 3.7608475 2.3812340 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8560757335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602799363 A.U. after 7 cycles Convg = 0.6004D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028998 0.000067646 -0.000036155 2 6 -0.000082769 -0.000217197 0.000103983 3 6 0.000025233 0.000067167 -0.000040321 4 6 -0.000002928 -0.000078545 0.000023369 5 6 0.000022060 0.000242578 -0.000074209 6 6 -0.000001313 -0.000077167 0.000028590 7 1 0.000006768 -0.000031450 -0.000012195 8 1 0.000054792 0.000140412 -0.000089959 9 1 0.000002027 -0.000164167 0.000062093 10 1 -0.000029565 -0.000036659 -0.000019435 11 1 -0.000025196 0.000045419 0.000020539 12 1 0.000017701 0.000016770 0.000020891 13 1 -0.000051476 -0.000013364 0.000017064 14 1 0.000022914 0.000039440 0.000022697 15 1 -0.000017074 -0.000017032 -0.000021199 16 1 0.000029828 0.000016150 -0.000005753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242578 RMS 0.000069844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071822 RMS 0.000023970 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.20351 -0.05373 0.00729 0.01213 0.01793 Eigenvalues --- 0.02016 0.02045 0.02076 0.02378 0.02602 Eigenvalues --- 0.02669 0.02749 0.02948 0.03289 0.05437 Eigenvalues --- 0.05474 0.05484 0.05899 0.06073 0.06882 Eigenvalues --- 0.06939 0.07868 0.09336 0.11390 0.13015 Eigenvalues --- 0.16245 0.16991 0.28015 0.31798 0.32127 Eigenvalues --- 0.35022 0.35140 0.35225 0.35442 0.35764 Eigenvalues --- 0.35764 0.35898 0.35931 0.39640 0.43640 Eigenvalues --- 0.45653 0.560911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23300 -0.00287 -0.00425 -0.23202 -0.00119 R6 R7 R8 R9 R10 1 0.56892 0.00236 0.00423 -0.23300 0.00425 R11 R12 R13 R14 R15 1 0.00287 0.23202 0.00119 -0.00423 -0.00236 R16 A1 A2 A3 A4 1 -0.56892 -0.03233 -0.02832 0.00523 0.00246 A5 A6 A7 A8 A9 1 -0.00099 -0.00077 -0.09483 0.03536 0.02635 A10 A11 A12 A13 A14 1 -0.00250 -0.00808 -0.00703 -0.08678 -0.01690 A15 A16 A17 A18 A19 1 -0.00328 0.02832 0.03233 -0.00523 -0.00246 A20 A21 A22 A23 A24 1 0.00099 0.00077 -0.02635 -0.03536 0.00703 A25 A26 A27 A28 A29 1 0.08678 0.00328 0.01690 0.09483 0.00808 A30 D1 D2 D3 D4 1 0.00250 0.09953 0.09762 -0.01265 -0.01455 D5 D6 D7 D8 D9 1 0.04180 0.09479 -0.01561 0.04366 0.09665 D10 D11 D12 D13 D14 1 -0.01375 -0.00093 0.00923 -0.00040 -0.00078 D15 D16 D17 D18 D19 1 0.00938 -0.00026 -0.01014 0.00002 -0.00962 D20 D21 D22 D23 D24 1 -0.04990 -0.04799 0.01265 0.01455 -0.09953 D25 D26 D27 D28 D29 1 -0.09762 0.01561 -0.09479 0.01375 -0.09665 D30 D31 D32 D33 D34 1 0.04990 0.04799 0.00093 0.01014 0.00078 D35 D36 D37 D38 D39 1 0.00040 0.00962 0.00026 -0.00923 -0.00002 D40 D41 D42 1 -0.00938 -0.04180 -0.04366 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05294 0.23300 0.00000 -0.20351 2 R2 0.00409 -0.00287 0.00000 -0.05373 3 R3 0.00300 -0.00425 -0.00014 0.00729 4 R4 -0.05328 -0.23202 0.00000 0.01213 5 R5 0.00000 -0.00119 -0.00016 0.01793 6 R6 0.58259 0.56892 0.00000 0.02016 7 R7 -0.00409 0.00236 -0.00004 0.02045 8 R8 -0.00300 0.00423 0.00000 0.02076 9 R9 -0.05294 -0.23300 0.00000 0.02378 10 R10 -0.00300 0.00425 0.00000 0.02602 11 R11 -0.00409 0.00287 0.00001 0.02669 12 R12 0.05328 0.23202 0.00002 0.02749 13 R13 0.00000 0.00119 0.00000 0.02948 14 R14 0.00300 -0.00423 -0.00002 0.03289 15 R15 0.00409 -0.00236 0.00000 0.05437 16 R16 -0.58259 -0.56892 0.00000 0.05474 17 A1 -0.03718 -0.03233 0.00000 0.05484 18 A2 -0.00724 -0.02832 0.00000 0.05899 19 A3 -0.02685 0.00523 0.00000 0.06073 20 A4 -0.00086 0.00246 0.00000 0.06882 21 A5 -0.00631 -0.00099 0.00000 0.06939 22 A6 0.00713 -0.00077 0.00000 0.07868 23 A7 -0.10931 -0.09483 0.00000 0.09336 24 A8 0.05224 0.03536 0.00000 0.11390 25 A9 0.02244 0.02635 0.00000 0.13015 26 A10 -0.05170 -0.00250 0.00000 0.16245 27 A11 -0.00919 -0.00808 0.00000 0.16991 28 A12 0.01337 -0.00703 0.00000 0.28015 29 A13 -0.11040 -0.08678 0.00000 0.31798 30 A14 0.00931 -0.01690 0.00000 0.32127 31 A15 -0.03365 -0.00328 0.00000 0.35022 32 A16 0.00724 0.02832 0.00000 0.35140 33 A17 0.03718 0.03233 0.00000 0.35225 34 A18 0.02685 -0.00523 0.00000 0.35442 35 A19 0.00086 -0.00246 0.00000 0.35764 36 A20 0.00631 0.00099 0.00000 0.35764 37 A21 -0.00713 0.00077 0.00000 0.35898 38 A22 -0.02244 -0.02635 0.00000 0.35931 39 A23 -0.05224 -0.03536 0.00000 0.39640 40 A24 -0.01337 0.00703 0.00000 0.43640 41 A25 0.11040 0.08678 0.00000 0.45653 42 A26 0.03365 0.00328 0.00002 0.56091 43 A27 -0.00931 0.01690 0.000001000.00000 44 A28 0.10931 0.09483 0.000001000.00000 45 A29 0.00919 0.00808 0.000001000.00000 46 A30 0.05170 0.00250 0.000001000.00000 47 D1 0.15689 0.09953 0.000001000.00000 48 D2 0.15556 0.09762 0.000001000.00000 49 D3 0.00269 -0.01265 0.000001000.00000 50 D4 0.00135 -0.01455 0.000001000.00000 51 D5 0.05576 0.04180 0.000001000.00000 52 D6 0.17218 0.09479 0.000001000.00000 53 D7 -0.01290 -0.01561 0.000001000.00000 54 D8 0.05433 0.04366 0.000001000.00000 55 D9 0.17075 0.09665 0.000001000.00000 56 D10 -0.01432 -0.01375 0.000001000.00000 57 D11 -0.00014 -0.00093 0.000001000.00000 58 D12 -0.00827 0.00923 0.000001000.00000 59 D13 0.01736 -0.00040 0.000001000.00000 60 D14 -0.00787 -0.00078 0.000001000.00000 61 D15 -0.01600 0.00938 0.000001000.00000 62 D16 0.00963 -0.00026 0.000001000.00000 63 D17 -0.00253 -0.01014 0.000001000.00000 64 D18 -0.01066 0.00002 0.000001000.00000 65 D19 0.01497 -0.00962 0.000001000.00000 66 D20 -0.05516 -0.04990 0.000001000.00000 67 D21 -0.05382 -0.04799 0.000001000.00000 68 D22 -0.00269 0.01265 0.000001000.00000 69 D23 -0.00135 0.01455 0.000001000.00000 70 D24 -0.15689 -0.09953 0.000001000.00000 71 D25 -0.15556 -0.09762 0.000001000.00000 72 D26 0.01290 0.01561 0.000001000.00000 73 D27 -0.17218 -0.09479 0.000001000.00000 74 D28 0.01432 0.01375 0.000001000.00000 75 D29 -0.17075 -0.09665 0.000001000.00000 76 D30 0.05516 0.04990 0.000001000.00000 77 D31 0.05382 0.04799 0.000001000.00000 78 D32 0.00014 0.00093 0.000001000.00000 79 D33 0.00253 0.01014 0.000001000.00000 80 D34 0.00787 0.00078 0.000001000.00000 81 D35 -0.01736 0.00040 0.000001000.00000 82 D36 -0.01497 0.00962 0.000001000.00000 83 D37 -0.00963 0.00026 0.000001000.00000 84 D38 0.00827 -0.00923 0.000001000.00000 85 D39 0.01066 -0.00002 0.000001000.00000 86 D40 0.01600 -0.00938 0.000001000.00000 87 D41 -0.05576 -0.04180 0.000001000.00000 88 D42 -0.05433 -0.04366 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.37256268D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036314 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61085 -0.00001 0.00000 -0.00006 -0.00006 2.61079 R2 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R3 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R4 2.61049 0.00000 0.00000 -0.00002 -0.00002 2.61047 R5 2.03409 -0.00001 0.00000 -0.00003 -0.00003 2.03406 R6 4.04252 0.00003 0.00000 0.00046 0.00046 4.04299 R7 2.02942 0.00000 0.00000 0.00000 0.00000 2.02942 R8 2.03011 0.00000 0.00000 -0.00001 -0.00001 2.03010 R9 2.61085 -0.00001 0.00000 -0.00006 -0.00006 2.61079 R10 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R11 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R12 2.61049 0.00000 0.00000 -0.00002 -0.00002 2.61047 R13 2.03409 -0.00001 0.00000 -0.00003 -0.00003 2.03406 R14 2.03011 0.00000 0.00000 -0.00001 -0.00001 2.03010 R15 2.02942 0.00000 0.00000 0.00000 0.00000 2.02942 R16 4.04252 0.00003 0.00000 0.00046 0.00046 4.04299 A1 2.08739 0.00000 0.00000 0.00005 0.00005 2.08744 A2 2.07475 0.00000 0.00000 0.00001 0.00001 2.07476 A3 2.00145 0.00000 0.00000 0.00002 0.00002 2.00147 A4 2.12345 0.00001 0.00000 0.00012 0.00012 2.12356 A5 2.04949 0.00001 0.00000 0.00013 0.00013 2.04962 A6 2.04955 0.00000 0.00000 0.00002 0.00002 2.04957 A7 1.80405 0.00000 0.00000 0.00000 0.00000 1.80405 A8 2.08879 0.00000 0.00000 -0.00005 -0.00005 2.08874 A9 2.07366 0.00000 0.00000 0.00005 0.00005 2.07371 A10 1.76304 0.00001 0.00000 0.00013 0.00013 1.76317 A11 1.59658 -0.00001 0.00000 -0.00017 -0.00017 1.59641 A12 2.00165 0.00000 0.00000 0.00002 0.00001 2.00167 A13 1.80488 0.00000 0.00000 -0.00002 -0.00002 1.80486 A14 1.59485 -0.00001 0.00000 -0.00011 -0.00011 1.59474 A15 1.76497 0.00000 0.00000 -0.00004 -0.00003 1.76493 A16 2.07475 0.00000 0.00000 0.00000 0.00001 2.07476 A17 2.08739 0.00000 0.00000 0.00005 0.00005 2.08744 A18 2.00145 0.00000 0.00000 0.00002 0.00002 2.00147 A19 2.12345 0.00001 0.00000 0.00012 0.00012 2.12356 A20 2.04949 0.00001 0.00000 0.00013 0.00013 2.04962 A21 2.04955 0.00000 0.00000 0.00002 0.00002 2.04957 A22 2.07366 0.00000 0.00000 0.00005 0.00005 2.07371 A23 2.08879 0.00000 0.00000 -0.00005 -0.00005 2.08874 A24 2.00165 0.00000 0.00000 0.00002 0.00001 2.00167 A25 1.80488 0.00000 0.00000 -0.00002 -0.00002 1.80486 A26 1.76497 0.00000 0.00000 -0.00003 -0.00003 1.76493 A27 1.59485 -0.00001 0.00000 -0.00011 -0.00011 1.59474 A28 1.80405 0.00000 0.00000 0.00000 0.00000 1.80405 A29 1.59658 -0.00001 0.00000 -0.00017 -0.00017 1.59641 A30 1.76304 0.00001 0.00000 0.00013 0.00013 1.76317 D1 3.06955 0.00001 0.00000 0.00011 0.00011 3.06966 D2 0.30471 -0.00005 0.00000 -0.00068 -0.00068 0.30403 D3 -0.60457 0.00002 0.00000 0.00028 0.00028 -0.60429 D4 2.91377 -0.00004 0.00000 -0.00051 -0.00051 2.91327 D5 -1.13379 0.00002 0.00000 0.00022 0.00022 -1.13357 D6 -3.07438 0.00000 0.00000 0.00008 0.00008 -3.07430 D7 0.59863 0.00000 0.00000 0.00003 0.00004 0.59866 D8 1.63104 0.00007 0.00000 0.00103 0.00103 1.63207 D9 -0.30955 0.00006 0.00000 0.00089 0.00089 -0.30866 D10 -2.91973 0.00006 0.00000 0.00084 0.00084 -2.91888 D11 0.00759 -0.00002 0.00000 -0.00038 -0.00038 0.00721 D12 2.10465 -0.00002 0.00000 -0.00041 -0.00041 2.10424 D13 -2.16290 -0.00003 0.00000 -0.00041 -0.00042 -2.16331 D14 2.17847 -0.00002 0.00000 -0.00038 -0.00038 2.17809 D15 -2.00765 -0.00002 0.00000 -0.00041 -0.00041 -2.00806 D16 0.00798 -0.00002 0.00000 -0.00041 -0.00041 0.00757 D17 -2.08871 -0.00002 0.00000 -0.00038 -0.00038 -2.08909 D18 0.00836 -0.00002 0.00000 -0.00041 -0.00041 0.00794 D19 2.02399 -0.00002 0.00000 -0.00042 -0.00042 2.02357 D20 1.12664 0.00001 0.00000 0.00014 0.00014 1.12678 D21 -1.63820 -0.00005 0.00000 -0.00064 -0.00065 -1.63885 D22 -0.60457 0.00002 0.00000 0.00028 0.00028 -0.60429 D23 2.91377 -0.00004 0.00000 -0.00051 -0.00051 2.91327 D24 3.06955 0.00001 0.00000 0.00011 0.00011 3.06966 D25 0.30471 -0.00005 0.00000 -0.00068 -0.00068 0.30403 D26 0.59863 0.00000 0.00000 0.00003 0.00004 0.59866 D27 -3.07438 0.00000 0.00000 0.00008 0.00008 -3.07430 D28 -2.91973 0.00006 0.00000 0.00084 0.00084 -2.91888 D29 -0.30955 0.00006 0.00000 0.00089 0.00089 -0.30866 D30 1.12664 0.00001 0.00000 0.00014 0.00014 1.12678 D31 -1.63820 -0.00005 0.00000 -0.00065 -0.00065 -1.63885 D32 0.00759 -0.00002 0.00000 -0.00038 -0.00038 0.00721 D33 -2.08871 -0.00002 0.00000 -0.00038 -0.00038 -2.08909 D34 2.17847 -0.00002 0.00000 -0.00038 -0.00038 2.17809 D35 -2.16290 -0.00003 0.00000 -0.00042 -0.00042 -2.16331 D36 2.02399 -0.00002 0.00000 -0.00042 -0.00042 2.02357 D37 0.00798 -0.00002 0.00000 -0.00041 -0.00041 0.00757 D38 2.10465 -0.00002 0.00000 -0.00041 -0.00041 2.10424 D39 0.00836 -0.00002 0.00000 -0.00041 -0.00041 0.00794 D40 -2.00765 -0.00002 0.00000 -0.00041 -0.00041 -2.00806 D41 -1.13379 0.00002 0.00000 0.00022 0.00022 -1.13357 D42 1.63104 0.00007 0.00000 0.00103 0.00103 1.63207 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001477 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-6.778358D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,7) 1.074 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) 2.1392 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) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3816 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) 1.074 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0743 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) 2.1392 3.3637 1.5481 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.5986 121.8716 115.8234 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8745 121.6501 116.1121 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6745 116.4778 106.6526 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6647 125.2791 125.2791 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4274 118.9851 115.7312 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4307 115.7312 118.9851 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3642 100.0 60.9957 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6789 109.7899 121.8716 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.812 109.7316 121.6501 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0146 114.4411 98.0374 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.4775 116.0053 111.9917 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6863 106.6526 116.4778 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.4121 100.0 60.9957 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3781 109.6088 111.9917 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.1251 108.1945 98.0374 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8745 116.1121 121.6501 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.5986 115.8234 121.8716 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6745 106.6526 116.4778 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6647 125.2791 125.2791 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4274 115.7312 118.9851 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4307 118.9851 115.7312 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.812 121.6501 109.7316 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6789 121.8716 109.7899 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6863 116.4778 106.6526 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.4121 60.9957 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.1251 98.0374 108.1945 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3781 111.9917 109.6088 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3642 60.9957 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.4775 111.9917 116.0053 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0146 98.0374 114.4411 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.8722 179.5691 -125.4726 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4585 0.3778 55.3127 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.6395 -0.7086 0.8082 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9468 -179.8998 -178.4065 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.9614 -118.5789 -98.5703 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.1489 120.76 -179.5691 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.2988 3.8486 0.7086 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.4516 60.6357 80.621 -DE/DX = 0.0001 ! ! D9 D(8,2,3,13) -17.7359 -60.0253 -0.3778 -DE/DX = 0.0001 ! ! D10 D(8,2,3,14) -167.2881 -176.9367 179.8998 -DE/DX = 0.0001 ! ! D11 D(2,3,4,5) 0.4348 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.5878 122.4966 115.034 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -123.9249 -121.5708 -122.1028 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.8171 117.2436 122.1028 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.0298 -120.2598 -122.8632 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.4575 -4.3272 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -119.6741 -117.8697 -115.034 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.4789 4.6269 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.9663 120.5595 122.8632 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.5517 118.5789 98.5703 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.862 -60.6357 -80.621 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.6395 0.8082 -0.7086 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9468 -178.4065 -179.8998 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.8722 -125.4726 179.5691 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4585 55.3127 0.3778 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.2988 0.7086 3.8486 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.1489 -179.5691 120.76 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -167.2881 179.8998 -176.9367 -DE/DX = 0.0001 ! ! D29 D(9,5,6,11) -17.7359 -0.3778 -60.0253 -DE/DX = 0.0001 ! ! D30 D(6,1,2,3) 64.5517 98.5703 118.5789 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.862 -80.621 -60.6357 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.4348 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -119.6741 -115.034 -117.8697 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.8171 122.1028 117.2436 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -123.9249 -122.1028 -121.5708 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.9663 122.8632 120.5595 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.4575 0.0 -4.3272 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.5878 115.034 122.4966 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.4789 0.0 4.6269 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.0298 -122.8632 -120.2598 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.9614 -98.5703 -118.5789 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.4516 80.621 60.6357 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097233 -0.567682 0.213893 2 6 0 0.084414 0.351629 1.229128 3 6 0 1.182421 0.300506 2.065825 4 6 0 0.918058 -1.544114 3.116404 5 6 0 -0.253628 -2.049509 2.586727 6 6 0 -0.349705 -2.417273 1.258641 7 1 0 -0.995215 -0.537747 -0.374420 8 1 0 -0.785666 0.876437 1.584318 9 1 0 -1.169275 -1.827741 3.107335 10 1 0 0.511299 -2.840079 0.774906 11 1 0 -1.292705 -2.748012 0.865355 12 1 0 0.764845 -0.947228 -0.302614 13 1 0 1.260828 0.992713 2.883144 14 1 0 2.123144 -0.029954 1.665914 15 1 0 1.856380 -1.917279 2.749917 16 1 0 0.937142 -1.206599 4.135766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381605 0.000000 3 C 2.412658 1.381411 0.000000 4 C 3.226268 2.801895 2.139211 0.000000 5 C 2.801895 2.778995 2.802882 1.381605 0.000000 6 C 2.139211 2.802882 3.222620 2.412658 1.381411 7 H 1.073955 2.127898 3.376323 4.106000 3.406430 8 H 2.106534 1.076394 2.106399 3.333021 3.138320 9 H 3.333021 3.138320 3.338361 2.106534 1.076394 10 H 2.418436 3.252006 3.461235 2.706952 2.119625 11 H 2.570485 3.411240 4.106195 3.376991 2.128546 12 H 1.074250 2.120436 2.709375 3.474109 3.255857 13 H 3.376991 2.128546 1.073922 2.570485 3.411240 14 H 2.706952 2.119625 1.074286 2.418436 3.252006 15 H 3.474109 3.255857 2.416769 1.074250 2.120436 16 H 4.106000 3.406430 2.572195 1.073955 2.127898 6 7 8 9 10 6 C 0.000000 7 H 2.572195 0.000000 8 H 3.338361 2.424970 0.000000 9 H 2.106399 3.717122 3.127189 0.000000 10 H 1.074286 2.981822 4.018676 3.047849 0.000000 11 H 1.073922 2.551629 3.729695 2.426646 1.808614 12 H 2.416769 1.808491 3.048008 4.017945 2.192765 13 H 4.106195 4.247795 2.426646 3.729695 4.438102 14 H 3.461235 3.760981 3.047849 4.018676 3.359872 15 H 2.709375 4.449290 4.017945 3.048008 2.561537 16 H 3.376323 4.952084 3.717122 2.424970 3.760981 11 12 13 14 15 11 H 0.000000 12 H 2.973295 0.000000 13 H 4.958329 3.762768 0.000000 14 H 4.438102 2.561537 1.808614 0.000000 15 H 3.762768 3.383843 2.973295 2.192765 0.000000 16 H 4.247795 4.449290 2.551629 2.981822 1.808491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.612765 1.492220 0.174888 2 6 0 -0.612765 1.247086 -0.414024 3 6 0 -1.553088 0.429229 0.181961 4 6 0 -0.612765 -1.492220 0.174888 5 6 0 0.612765 -1.247086 -0.414024 6 6 0 1.553088 -0.429229 0.181961 7 1 0 1.344595 2.079147 -0.347913 8 1 0 -0.692271 1.401995 -1.476241 9 1 0 0.692271 -1.401995 -1.476241 10 1 0 1.626541 -0.420177 1.253696 11 1 0 2.470191 -0.210745 -0.332330 12 1 0 0.670731 1.553293 1.245833 13 1 0 -2.470191 0.210745 -0.332330 14 1 0 -1.626541 0.420177 1.253696 15 1 0 -0.670731 -1.553293 1.245833 16 1 0 -1.344595 -2.079147 -0.347913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349519 3.7608475 2.3812340 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16900 -11.16866 -11.16838 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09247 -1.03909 -0.94474 -0.87851 Alpha occ. eigenvalues -- -0.77590 -0.72507 -0.66476 -0.62736 -0.61202 Alpha occ. eigenvalues -- -0.56345 -0.54067 -0.52275 -0.50441 -0.48544 Alpha occ. eigenvalues -- -0.47653 -0.31366 -0.29212 Alpha virt. eigenvalues -- 0.14548 0.17088 0.26436 0.28732 0.30576 Alpha virt. eigenvalues -- 0.31847 0.34076 0.35696 0.37614 0.38677 Alpha virt. eigenvalues -- 0.38924 0.42532 0.43033 0.48085 0.53545 Alpha virt. eigenvalues -- 0.59308 0.63302 0.84105 0.87173 0.96818 Alpha virt. eigenvalues -- 0.96904 0.98629 1.00484 1.01009 1.07037 Alpha virt. eigenvalues -- 1.08317 1.09474 1.13000 1.16185 1.18640 Alpha virt. eigenvalues -- 1.25709 1.25757 1.31737 1.32574 1.32653 Alpha virt. eigenvalues -- 1.36825 1.37282 1.37345 1.40829 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46626 1.47394 1.61239 1.78599 Alpha virt. eigenvalues -- 1.84789 1.86700 1.97400 2.11071 2.63551 Alpha virt. eigenvalues -- 2.69630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342683 0.439270 -0.105871 -0.020026 -0.033090 0.081143 2 C 0.439270 5.282044 0.439233 -0.033090 -0.086240 -0.033057 3 C -0.105871 0.439233 5.342365 0.081143 -0.033057 -0.020042 4 C -0.020026 -0.033090 0.081143 5.342683 0.439270 -0.105871 5 C -0.033090 -0.086240 -0.033057 0.439270 5.282044 0.439233 6 C 0.081143 -0.033057 -0.020042 -0.105871 0.439233 5.342365 7 H 0.392476 -0.044281 0.003255 0.000120 0.000417 -0.009485 8 H -0.043539 0.407758 -0.043564 0.000470 -0.000286 0.000491 9 H 0.000470 -0.000286 0.000491 -0.043539 0.407758 -0.043564 10 H -0.016287 -0.000071 0.000342 0.000906 -0.054380 0.395161 11 H -0.009573 0.000414 0.000121 0.003246 -0.044138 0.392440 12 H 0.395109 -0.054191 0.000885 0.000328 -0.000072 -0.016278 13 H 0.003246 -0.044138 0.392440 -0.009573 0.000414 0.000121 14 H 0.000906 -0.054380 0.395161 -0.016287 -0.000071 0.000342 15 H 0.000328 -0.000072 -0.016278 0.395109 -0.054191 0.000885 16 H 0.000120 0.000417 -0.009485 0.392476 -0.044281 0.003255 7 8 9 10 11 12 1 C 0.392476 -0.043539 0.000470 -0.016287 -0.009573 0.395109 2 C -0.044281 0.407758 -0.000286 -0.000071 0.000414 -0.054191 3 C 0.003255 -0.043564 0.000491 0.000342 0.000121 0.000885 4 C 0.000120 0.000470 -0.043539 0.000906 0.003246 0.000328 5 C 0.000417 -0.000286 0.407758 -0.054380 -0.044138 -0.000072 6 C -0.009485 0.000491 -0.043564 0.395161 0.392440 -0.016278 7 H 0.468456 -0.002382 -0.000006 0.000233 -0.000083 -0.023505 8 H -0.002382 0.470008 0.000043 -0.000006 -0.000007 0.002374 9 H -0.000006 0.000043 0.470008 0.002383 -0.002364 -0.000006 10 H 0.000233 -0.000006 0.002383 0.477630 -0.023476 -0.001571 11 H -0.000083 -0.000007 -0.002364 -0.023476 0.468190 0.000221 12 H -0.023505 0.002374 -0.000006 -0.001571 0.000221 0.477327 13 H -0.000059 -0.002364 -0.000007 -0.000005 -0.000001 -0.000029 14 H -0.000028 0.002383 -0.000006 -0.000069 -0.000005 0.001750 15 H -0.000004 -0.000006 0.002374 0.001750 -0.000029 -0.000069 16 H -0.000001 -0.000006 -0.002382 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000906 0.000328 0.000120 2 C -0.044138 -0.054380 -0.000072 0.000417 3 C 0.392440 0.395161 -0.016278 -0.009485 4 C -0.009573 -0.016287 0.395109 0.392476 5 C 0.000414 -0.000071 -0.054191 -0.044281 6 C 0.000121 0.000342 0.000885 0.003255 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002364 0.002383 -0.000006 -0.000006 9 H -0.000007 -0.000006 0.002374 -0.002382 10 H -0.000005 -0.000069 0.001750 -0.000028 11 H -0.000001 -0.000005 -0.000029 -0.000059 12 H -0.000029 0.001750 -0.000069 -0.000004 13 H 0.468190 -0.023476 0.000221 -0.000083 14 H -0.023476 0.477630 -0.001571 0.000233 15 H 0.000221 -0.001571 0.477327 -0.023505 16 H -0.000083 0.000233 -0.023505 0.468456 Mulliken atomic charges: 1 1 C -0.427366 2 C -0.219329 3 C -0.427138 4 C -0.427366 5 C -0.219329 6 C -0.427138 7 H 0.214876 8 H 0.208634 9 H 0.208634 10 H 0.217489 11 H 0.215104 12 H 0.217732 13 H 0.215104 14 H 0.217489 15 H 0.217732 16 H 0.214876 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005241 2 C -0.010696 3 C 0.005455 4 C 0.005241 5 C -0.010696 6 C 0.005455 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.6197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1590 Tot= 0.1590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4770 YY= -43.0768 ZZ= -36.1432 XY= 3.6034 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4220 YY= -4.1778 ZZ= 2.7558 XY= 3.6034 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4081 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5829 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.0500 XYZ= 0.3185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.2537 YYYY= -403.6343 ZZZZ= -89.1673 XXXY= 19.7236 XXXZ= 0.0000 YYYX= 30.4076 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -123.3506 XXZZ= -69.7693 YYZZ= -74.4721 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.0899 N-N= 2.288560757335D+02 E-N=-9.960572485581D+02 KE= 2.312140208267D+02 Symmetry A KE= 1.141371038557D+02 Symmetry B KE= 1.170769169710D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,2,B3,1,A2,3,D1,0 C,4,B4,2,A3,1,D2,0 C,5,B5,4,A4,1,D3,0 H,1,B6,6,A5,5,D4,0 H,2,B7,1,A6,6,D5,0 H,5,B8,4,A7,6,D6,0 H,6,B9,5,A8,4,D7,0 H,6,B10,5,A9,4,D8,0 H,1,B11,6,A10,5,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,4,B14,5,A13,6,D12,0 H,4,B15,5,A14,6,D13,0 Variables: B1=1.38160455 B2=1.38141076 B3=2.80189499 B4=1.38160455 B5=1.38141076 B6=1.07395477 B7=1.07639372 B8=1.07639372 B9=1.07428648 B10=1.07392247 B11=1.07424987 B12=1.07392247 B13=1.07428648 B14=1.07424987 B15=1.07395477 A1=121.66469492 A2=94.81119539 A3=74.74857784 A4=121.66469492 A5=101.12509454 A6=117.42735064 A7=117.42735064 A8=118.81203654 A9=119.67889781 A10=91.37806187 A11=119.67889781 A12=118.81203654 A13=118.87446141 A14=119.59863557 D1=-42.48405227 D2=-50.26475077 D3=42.48405227 D4=-123.92489355 D5=-93.86202678 D6=-158.413714 D7=34.298832 D8=-176.14893951 D9=120.58778409 D10=-176.14893951 D11=34.298832 D12=-34.63952536 D13=175.87224667 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|11-Feb-2011|0||# opt=(calcfc,q st2,noeigen) freq hf/3-21g geom=connectivity||boat_ts3_opt_mr308||0,1| C,-0.097232859,-0.5676824609,0.213892608|C,0.0844138266,0.3516290236,1 .2291275584|C,1.1824212237,0.300505705,2.0658245528|C,0.9180581347,-1. 5441135378,3.1164041265|C,-0.2536281801,-2.0495093394,2.5867274404|C,- 0.3497053864,-2.4172729087,1.2586405359|H,-0.9952146777,-0.5377471123, -0.3744197039|H,-0.7856664988,0.876437065,1.5843179044|H,-1.1692753373 ,-1.8277405887,3.1073351042|H,0.5112987579,-2.8400786275,0.7749064853| H,-1.2927045681,-2.7480119424,0.8653547664|H,0.7648451526,-0.947228062 9,-0.3026143428|H,1.2608284511,0.9927132686,2.8831436198|H,2.123143837 2,-0.0299543438,1.6659138569|H,1.8563798779,-1.9172789101,2.7499171505 |H,0.9371418922,-1.2065992606,4.1357660696||Version=IA32W-G03RevE.01|S tate=1-A|HF=-231.6027994|RMSD=6.004e-009|RMSF=6.984e-005|Thermal=0.|Di pole=0.0525737,-0.02198,-0.0257844|PG=C02 [X(C6H10)]||@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 19:23:58 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------ boat_ts3_opt_mr308 ------------------ Redundant internal coordinates taken from checkpoint file: boat_ts3_opt_mr308.chk Charge = 0 Multiplicity = 1 C,0,-0.097232859,-0.5676824609,0.213892608 C,0,0.0844138266,0.3516290236,1.2291275584 C,0,1.1824212237,0.300505705,2.0658245528 C,0,0.9180581347,-1.5441135378,3.1164041265 C,0,-0.2536281801,-2.0495093394,2.5867274404 C,0,-0.3497053864,-2.4172729087,1.2586405359 H,0,-0.9952146777,-0.5377471123,-0.3744197039 H,0,-0.7856664988,0.876437065,1.5843179044 H,0,-1.1692753373,-1.8277405887,3.1073351042 H,0,0.5112987579,-2.8400786275,0.7749064853 H,0,-1.2927045681,-2.7480119424,0.8653547664 H,0,0.7648451526,-0.9472280629,-0.3026143428 H,0,1.2608284511,0.9927132686,2.8831436198 H,0,2.1231438372,-0.0299543438,1.6659138569 H,0,1.8563798779,-1.9172789101,2.7499171505 H,0,0.9371418922,-1.2065992606,4.1357660696 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.074 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) 2.1392 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3816 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.074 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1392 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.5986 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8745 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6745 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6647 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4274 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4307 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3642 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6789 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.812 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0146 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.4775 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6863 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.4121 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3781 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.1251 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8745 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.5986 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6745 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6647 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4274 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4307 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.812 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6789 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6863 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.4121 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.1251 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3781 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3642 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.4775 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0146 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 175.8722 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4585 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.6395 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9468 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.9614 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.1489 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.2988 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.4516 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.7359 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -167.2881 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.4348 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.5878 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -123.9249 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.8171 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.0298 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.4575 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -119.6741 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.4789 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.9663 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.5517 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.862 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.6395 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9468 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 175.8722 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4585 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.2988 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.1489 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -167.2881 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.7359 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.5517 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.862 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.4348 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -119.6741 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.8171 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -123.9249 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.9663 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.4575 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.5878 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.4789 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.0298 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.9614 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.4516 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 -0.097233 -0.567682 0.213893 2 6 0 0.084414 0.351629 1.229128 3 6 0 1.182421 0.300506 2.065825 4 6 0 0.918058 -1.544114 3.116404 5 6 0 -0.253628 -2.049509 2.586727 6 6 0 -0.349705 -2.417273 1.258641 7 1 0 -0.995215 -0.537747 -0.374420 8 1 0 -0.785666 0.876437 1.584318 9 1 0 -1.169275 -1.827741 3.107335 10 1 0 0.511299 -2.840079 0.774906 11 1 0 -1.292705 -2.748012 0.865355 12 1 0 0.764845 -0.947228 -0.302614 13 1 0 1.260828 0.992713 2.883144 14 1 0 2.123144 -0.029954 1.665914 15 1 0 1.856380 -1.917279 2.749917 16 1 0 0.937142 -1.206599 4.135766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381605 0.000000 3 C 2.412658 1.381411 0.000000 4 C 3.226268 2.801895 2.139211 0.000000 5 C 2.801895 2.778995 2.802882 1.381605 0.000000 6 C 2.139211 2.802882 3.222620 2.412658 1.381411 7 H 1.073955 2.127898 3.376323 4.106000 3.406430 8 H 2.106534 1.076394 2.106399 3.333021 3.138320 9 H 3.333021 3.138320 3.338361 2.106534 1.076394 10 H 2.418436 3.252006 3.461235 2.706952 2.119625 11 H 2.570485 3.411240 4.106195 3.376991 2.128546 12 H 1.074250 2.120436 2.709375 3.474109 3.255857 13 H 3.376991 2.128546 1.073922 2.570485 3.411240 14 H 2.706952 2.119625 1.074286 2.418436 3.252006 15 H 3.474109 3.255857 2.416769 1.074250 2.120436 16 H 4.106000 3.406430 2.572195 1.073955 2.127898 6 7 8 9 10 6 C 0.000000 7 H 2.572195 0.000000 8 H 3.338361 2.424970 0.000000 9 H 2.106399 3.717122 3.127189 0.000000 10 H 1.074286 2.981822 4.018676 3.047849 0.000000 11 H 1.073922 2.551629 3.729695 2.426646 1.808614 12 H 2.416769 1.808491 3.048008 4.017945 2.192765 13 H 4.106195 4.247795 2.426646 3.729695 4.438102 14 H 3.461235 3.760981 3.047849 4.018676 3.359872 15 H 2.709375 4.449290 4.017945 3.048008 2.561537 16 H 3.376323 4.952084 3.717122 2.424970 3.760981 11 12 13 14 15 11 H 0.000000 12 H 2.973295 0.000000 13 H 4.958329 3.762768 0.000000 14 H 4.438102 2.561537 1.808614 0.000000 15 H 3.762768 3.383843 2.973295 2.192765 0.000000 16 H 4.247795 4.449290 2.551629 2.981822 1.808491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 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 0.612765 1.492220 0.174888 2 6 0 -0.612765 1.247086 -0.414024 3 6 0 -1.553088 0.429229 0.181961 4 6 0 -0.612765 -1.492220 0.174888 5 6 0 0.612765 -1.247086 -0.414024 6 6 0 1.553088 -0.429229 0.181961 7 1 0 1.344595 2.079147 -0.347913 8 1 0 -0.692271 1.401995 -1.476241 9 1 0 0.692271 -1.401995 -1.476241 10 1 0 1.626541 -0.420177 1.253696 11 1 0 2.470191 -0.210745 -0.332330 12 1 0 0.670731 1.553293 1.245833 13 1 0 -2.470191 0.210745 -0.332330 14 1 0 -1.626541 0.420177 1.253696 15 1 0 -0.670731 -1.553293 1.245833 16 1 0 -1.344595 -2.079147 -0.347913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349519 3.7608475 2.3812340 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8560757335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the checkpoint file: boat_ts3_opt_mr308.chk Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602799363 A.U. after 1 cycles Convg = 0.1017D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652246. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 7.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 22 vectors were produced by pass 6. 4 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.94D-15 Conv= 1.00D-12. Inverted reduced A of dimension 190 with in-core refinement. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16900 -11.16866 -11.16838 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09247 -1.03909 -0.94474 -0.87851 Alpha occ. eigenvalues -- -0.77590 -0.72507 -0.66476 -0.62736 -0.61202 Alpha occ. eigenvalues -- -0.56345 -0.54067 -0.52275 -0.50441 -0.48544 Alpha occ. eigenvalues -- -0.47653 -0.31366 -0.29212 Alpha virt. eigenvalues -- 0.14548 0.17088 0.26436 0.28732 0.30576 Alpha virt. eigenvalues -- 0.31847 0.34076 0.35696 0.37614 0.38677 Alpha virt. eigenvalues -- 0.38924 0.42532 0.43033 0.48085 0.53545 Alpha virt. eigenvalues -- 0.59308 0.63302 0.84105 0.87173 0.96818 Alpha virt. eigenvalues -- 0.96904 0.98629 1.00484 1.01009 1.07037 Alpha virt. eigenvalues -- 1.08317 1.09474 1.13000 1.16185 1.18640 Alpha virt. eigenvalues -- 1.25709 1.25757 1.31737 1.32574 1.32653 Alpha virt. eigenvalues -- 1.36825 1.37282 1.37345 1.40829 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46626 1.47394 1.61239 1.78599 Alpha virt. eigenvalues -- 1.84789 1.86700 1.97400 2.11071 2.63551 Alpha virt. eigenvalues -- 2.69630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342683 0.439270 -0.105871 -0.020026 -0.033090 0.081143 2 C 0.439270 5.282044 0.439233 -0.033090 -0.086240 -0.033057 3 C -0.105871 0.439233 5.342365 0.081143 -0.033057 -0.020042 4 C -0.020026 -0.033090 0.081143 5.342683 0.439270 -0.105871 5 C -0.033090 -0.086240 -0.033057 0.439270 5.282044 0.439233 6 C 0.081143 -0.033057 -0.020042 -0.105871 0.439233 5.342365 7 H 0.392476 -0.044281 0.003255 0.000120 0.000417 -0.009485 8 H -0.043539 0.407758 -0.043564 0.000470 -0.000286 0.000491 9 H 0.000470 -0.000286 0.000491 -0.043539 0.407758 -0.043564 10 H -0.016287 -0.000071 0.000342 0.000906 -0.054380 0.395161 11 H -0.009573 0.000414 0.000121 0.003246 -0.044138 0.392440 12 H 0.395109 -0.054191 0.000885 0.000328 -0.000072 -0.016278 13 H 0.003246 -0.044138 0.392440 -0.009573 0.000414 0.000121 14 H 0.000906 -0.054380 0.395161 -0.016287 -0.000071 0.000342 15 H 0.000328 -0.000072 -0.016278 0.395109 -0.054191 0.000885 16 H 0.000120 0.000417 -0.009485 0.392476 -0.044281 0.003255 7 8 9 10 11 12 1 C 0.392476 -0.043539 0.000470 -0.016287 -0.009573 0.395109 2 C -0.044281 0.407758 -0.000286 -0.000071 0.000414 -0.054191 3 C 0.003255 -0.043564 0.000491 0.000342 0.000121 0.000885 4 C 0.000120 0.000470 -0.043539 0.000906 0.003246 0.000328 5 C 0.000417 -0.000286 0.407758 -0.054380 -0.044138 -0.000072 6 C -0.009485 0.000491 -0.043564 0.395161 0.392440 -0.016278 7 H 0.468456 -0.002382 -0.000006 0.000233 -0.000083 -0.023505 8 H -0.002382 0.470008 0.000043 -0.000006 -0.000007 0.002374 9 H -0.000006 0.000043 0.470008 0.002383 -0.002364 -0.000006 10 H 0.000233 -0.000006 0.002383 0.477630 -0.023476 -0.001571 11 H -0.000083 -0.000007 -0.002364 -0.023476 0.468190 0.000221 12 H -0.023505 0.002374 -0.000006 -0.001571 0.000221 0.477327 13 H -0.000059 -0.002364 -0.000007 -0.000005 -0.000001 -0.000029 14 H -0.000028 0.002383 -0.000006 -0.000069 -0.000005 0.001750 15 H -0.000004 -0.000006 0.002374 0.001750 -0.000029 -0.000069 16 H -0.000001 -0.000006 -0.002382 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000906 0.000328 0.000120 2 C -0.044138 -0.054380 -0.000072 0.000417 3 C 0.392440 0.395161 -0.016278 -0.009485 4 C -0.009573 -0.016287 0.395109 0.392476 5 C 0.000414 -0.000071 -0.054191 -0.044281 6 C 0.000121 0.000342 0.000885 0.003255 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002364 0.002383 -0.000006 -0.000006 9 H -0.000007 -0.000006 0.002374 -0.002382 10 H -0.000005 -0.000069 0.001750 -0.000028 11 H -0.000001 -0.000005 -0.000029 -0.000059 12 H -0.000029 0.001750 -0.000069 -0.000004 13 H 0.468190 -0.023476 0.000221 -0.000083 14 H -0.023476 0.477630 -0.001571 0.000233 15 H 0.000221 -0.001571 0.477327 -0.023505 16 H -0.000083 0.000233 -0.023505 0.468456 Mulliken atomic charges: 1 1 C -0.427366 2 C -0.219329 3 C -0.427138 4 C -0.427366 5 C -0.219329 6 C -0.427138 7 H 0.214876 8 H 0.208634 9 H 0.208634 10 H 0.217489 11 H 0.215104 12 H 0.217732 13 H 0.215104 14 H 0.217489 15 H 0.217732 16 H 0.214876 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005241 2 C -0.010696 3 C 0.005455 4 C 0.005241 5 C -0.010696 6 C 0.005455 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.063931 2 C -0.169333 3 C 0.065104 4 C 0.063931 5 C -0.169333 6 C 0.065104 7 H 0.004779 8 H 0.022923 9 H 0.022923 10 H 0.003545 11 H 0.005201 12 H 0.003850 13 H 0.005201 14 H 0.003545 15 H 0.003850 16 H 0.004779 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072560 2 C -0.146410 3 C 0.073850 4 C 0.072560 5 C -0.146410 6 C 0.073850 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): = 587.6197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1590 Tot= 0.1590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4770 YY= -43.0768 ZZ= -36.1432 XY= 3.6034 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4220 YY= -4.1778 ZZ= 2.7558 XY= 3.6034 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4081 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5829 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.0500 XYZ= 0.3185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.2537 YYYY= -403.6343 ZZZZ= -89.1673 XXXY= 19.7236 XXXZ= 0.0000 YYYX= 30.4076 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -123.3506 XXZZ= -69.7693 YYZZ= -74.4721 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.0899 N-N= 2.288560757335D+02 E-N=-9.960572487535D+02 KE= 2.312140208896D+02 Symmetry A KE= 1.141371038810D+02 Symmetry B KE= 1.170769170086D+02 Exact polarizability: 72.155 4.172 65.763 0.000 0.000 50.352 Approx polarizability: 71.286 5.777 62.399 0.000 0.000 47.621 Full mass-weighted force constant matrix: Low frequencies --- -839.9787 -3.1751 -3.1515 -0.0042 -0.0008 0.0003 Low frequencies --- 2.4573 155.4004 382.3911 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.1751361 5.2598720 0.3281784 Diagonal vibrational hyperpolarizability: -0.0000075 -0.0000076 -0.4154046 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 B A A Frequencies -- -839.9787 155.4003 382.3911 Red. masses -- 8.4722 2.2245 5.3967 Frc consts -- 3.5220 0.0317 0.4649 IR Inten -- 1.6770 0.0000 0.0640 Raman Activ -- 27.0225 0.1911 41.6836 Depolar (P) -- 0.7500 0.7500 0.1860 Depolar (U) -- 0.8571 0.8571 0.3137 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.33 0.03 -0.03 -0.03 0.16 -0.12 0.26 0.00 2 6 -0.11 -0.05 0.00 0.04 0.02 0.00 -0.08 0.17 0.00 3 6 -0.12 0.38 -0.03 -0.04 -0.01 -0.16 -0.13 0.25 0.00 4 6 0.23 -0.33 -0.03 0.03 0.03 0.16 0.12 -0.26 0.00 5 6 -0.11 -0.05 0.00 -0.04 -0.02 0.00 0.08 -0.17 0.00 6 6 -0.12 0.38 0.03 0.04 0.01 -0.16 0.13 -0.25 0.00 7 1 0.00 -0.02 0.03 0.01 0.07 0.33 -0.11 0.26 0.01 8 1 -0.05 -0.02 0.00 0.17 0.08 0.00 -0.16 0.33 0.03 9 1 -0.05 -0.02 0.00 -0.17 -0.08 0.00 0.16 -0.33 0.03 10 1 0.17 -0.21 0.03 0.25 -0.01 -0.17 0.03 -0.07 0.00 11 1 -0.02 0.01 0.03 -0.06 0.03 -0.33 0.14 -0.24 0.01 12 1 -0.06 0.27 0.03 -0.15 -0.20 0.17 -0.03 0.07 0.00 13 1 -0.02 0.01 -0.03 0.06 -0.03 -0.33 -0.14 0.24 0.01 14 1 0.17 -0.21 -0.03 -0.25 0.01 -0.17 -0.03 0.07 0.00 15 1 -0.06 0.27 -0.03 0.15 0.20 0.17 0.03 -0.07 0.00 16 1 0.00 -0.02 -0.03 -0.01 -0.07 0.33 0.11 -0.26 0.01 4 5 6 A B A Frequencies -- 395.4116 441.9409 459.4161 Red. masses -- 4.5463 2.1426 2.1546 Frc consts -- 0.4188 0.2466 0.2679 IR Inten -- 0.0001 12.3386 0.0024 Raman Activ -- 21.0319 18.1488 1.7618 Depolar (P) -- 0.7500 0.7500 0.1232 Depolar (U) -- 0.8571 0.8571 0.2194 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.26 0.04 -0.04 0.07 0.09 0.07 -0.05 -0.05 2 6 0.12 0.06 0.00 0.07 -0.14 -0.01 -0.06 0.12 0.12 3 6 0.24 -0.11 -0.04 -0.03 0.07 0.09 -0.01 -0.08 -0.05 4 6 -0.06 -0.26 0.04 -0.04 0.07 -0.09 -0.07 0.05 -0.05 5 6 -0.12 -0.06 0.00 0.07 -0.14 0.01 0.06 -0.12 0.12 6 6 -0.24 0.11 -0.04 -0.03 0.07 -0.09 0.01 0.08 -0.05 7 1 0.04 0.28 0.04 -0.01 0.04 0.09 -0.03 0.02 -0.14 8 1 0.15 0.08 0.00 0.24 -0.48 -0.07 -0.21 0.42 0.17 9 1 -0.15 -0.08 0.00 0.24 -0.48 0.07 0.21 -0.42 0.17 10 1 -0.25 0.13 -0.04 -0.05 0.24 -0.09 0.11 0.25 -0.06 11 1 -0.24 0.14 -0.03 -0.02 0.03 -0.09 0.00 -0.04 -0.14 12 1 0.05 0.26 0.04 -0.16 0.18 0.09 0.26 -0.07 -0.06 13 1 0.24 -0.14 -0.03 -0.02 0.03 0.09 0.00 0.04 -0.14 14 1 0.25 -0.13 -0.04 -0.05 0.24 0.09 -0.11 -0.25 -0.06 15 1 -0.05 -0.26 0.04 -0.16 0.18 -0.09 -0.26 0.07 -0.06 16 1 -0.04 -0.28 0.04 -0.01 0.04 -0.09 0.03 -0.02 -0.14 7 8 9 B A A Frequencies -- 459.8594 494.2595 858.7974 Red. masses -- 1.7177 1.8141 1.4370 Frc consts -- 0.2140 0.2611 0.6244 IR Inten -- 2.7323 0.0385 0.1138 Raman Activ -- 0.6473 8.1641 5.1389 Depolar (P) -- 0.7500 0.2018 0.7290 Depolar (U) -- 0.8571 0.3359 0.8433 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 -0.03 0.06 0.08 -0.02 -0.03 -0.02 0.02 2 6 0.01 -0.03 0.12 0.05 -0.09 0.08 -0.06 0.12 0.00 3 6 -0.08 -0.02 -0.03 -0.10 0.00 -0.02 0.03 0.01 0.01 4 6 0.07 0.05 0.03 -0.06 -0.08 -0.02 0.03 0.02 0.02 5 6 0.01 -0.03 -0.12 -0.05 0.09 0.08 0.06 -0.12 0.00 6 6 -0.08 -0.02 0.03 0.10 0.00 -0.02 -0.03 -0.01 0.01 7 1 -0.02 -0.05 -0.28 -0.03 -0.02 -0.25 0.14 -0.36 -0.13 8 1 0.06 -0.12 0.10 0.14 -0.28 0.04 0.10 -0.21 -0.07 9 1 0.06 -0.12 -0.10 -0.14 0.28 0.04 -0.10 0.21 -0.07 10 1 -0.37 -0.08 0.05 0.34 0.03 -0.03 0.16 -0.16 0.01 11 1 0.05 -0.01 0.28 -0.03 -0.01 -0.25 -0.19 0.33 -0.13 12 1 0.29 0.24 -0.05 0.23 0.25 -0.04 -0.02 0.23 0.00 13 1 0.05 -0.01 -0.28 0.03 0.01 -0.25 0.19 -0.33 -0.13 14 1 -0.37 -0.08 -0.05 -0.34 -0.03 -0.03 -0.16 0.16 0.01 15 1 0.29 0.24 0.05 -0.23 -0.25 -0.04 0.02 -0.23 0.00 16 1 -0.02 -0.05 0.28 0.03 0.02 -0.25 -0.14 0.36 -0.13 10 11 12 B B B Frequencies -- 865.7224 872.3070 886.0156 Red. masses -- 1.2615 1.4553 1.0887 Frc consts -- 0.5571 0.6525 0.5035 IR Inten -- 16.6282 71.8180 7.2291 Raman Activ -- 1.1825 6.2211 0.6098 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.04 -0.01 -0.04 0.02 0.02 0.00 -0.03 2 6 -0.06 -0.02 0.00 -0.05 0.12 0.00 -0.01 0.00 0.00 3 6 0.05 -0.02 -0.03 0.03 -0.01 0.02 0.01 0.02 0.04 4 6 0.01 0.05 -0.04 -0.01 -0.04 -0.02 0.02 0.00 0.03 5 6 -0.06 -0.02 0.00 -0.05 0.12 0.00 -0.01 0.00 0.00 6 6 0.05 -0.02 0.03 0.03 -0.01 -0.02 0.01 0.02 -0.04 7 1 -0.17 0.20 -0.05 0.20 -0.37 -0.04 -0.10 0.35 0.20 8 1 -0.04 -0.06 -0.01 0.18 -0.34 -0.09 -0.08 -0.04 0.00 9 1 -0.04 -0.06 0.01 0.18 -0.34 0.09 -0.08 -0.04 0.00 10 1 0.26 -0.27 0.03 -0.09 0.13 -0.02 -0.25 0.09 -0.02 11 1 0.09 -0.32 -0.04 0.14 -0.31 0.04 0.22 -0.30 0.20 12 1 -0.06 0.39 0.03 -0.03 0.08 0.01 -0.08 -0.25 -0.01 13 1 0.09 -0.32 0.04 0.14 -0.31 -0.04 0.22 -0.30 -0.20 14 1 0.26 -0.27 -0.03 -0.09 0.13 0.02 -0.25 0.09 0.02 15 1 -0.06 0.39 -0.03 -0.03 0.08 -0.01 -0.08 -0.25 0.01 16 1 -0.17 0.20 0.05 0.20 -0.37 0.04 -0.10 0.35 -0.20 13 14 15 A A A Frequencies -- 981.4125 1085.3960 1105.6869 Red. masses -- 1.2300 1.0420 1.8305 Frc consts -- 0.6980 0.7233 1.3185 IR Inten -- 0.0000 0.0000 2.7006 Raman Activ -- 0.7936 3.8494 7.2712 Depolar (P) -- 0.7491 0.7500 0.0435 Depolar (U) -- 0.8565 0.8571 0.0833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.07 0.00 -0.01 0.02 -0.11 -0.01 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.10 0.02 3 6 -0.02 -0.01 -0.07 -0.01 0.01 -0.02 0.08 0.08 0.01 4 6 0.03 0.01 0.07 0.00 0.01 0.02 0.11 0.01 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.10 0.02 6 6 0.02 0.01 -0.07 0.01 -0.01 -0.02 -0.08 -0.08 0.01 7 1 0.02 -0.29 -0.19 -0.25 0.15 -0.14 -0.10 -0.25 -0.23 8 1 0.13 0.06 0.00 0.17 0.08 0.00 -0.18 0.37 0.11 9 1 -0.13 -0.06 0.00 -0.17 -0.08 0.00 0.18 -0.37 0.11 10 1 -0.30 0.15 -0.04 -0.12 -0.33 -0.01 0.02 0.11 -0.01 11 1 0.22 -0.20 0.19 0.03 0.29 0.14 -0.26 0.07 -0.23 12 1 0.06 0.33 0.04 0.34 -0.11 0.01 0.10 -0.05 -0.01 13 1 -0.22 0.20 0.19 -0.03 -0.29 0.14 0.26 -0.07 -0.23 14 1 0.30 -0.15 -0.04 0.12 0.33 -0.01 -0.02 -0.11 -0.01 15 1 -0.06 -0.33 0.04 -0.34 0.11 0.01 -0.10 0.05 -0.01 16 1 -0.02 0.29 -0.19 0.25 -0.15 -0.14 0.10 0.25 -0.23 16 17 18 B B A Frequencies -- 1119.4044 1131.1047 1160.9377 Red. masses -- 1.0765 1.9141 1.2587 Frc consts -- 0.7948 1.4428 0.9995 IR Inten -- 0.2161 26.3669 0.1539 Raman Activ -- 0.0002 0.1143 19.1350 Depolar (P) -- 0.7500 0.7500 0.3232 Depolar (U) -- 0.8571 0.8571 0.4886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.12 0.07 -0.01 0.04 0.06 0.00 2 6 0.00 0.00 0.00 -0.01 0.03 -0.03 0.01 -0.03 -0.02 3 6 -0.03 0.00 -0.03 -0.13 -0.05 -0.01 -0.07 0.00 0.00 4 6 -0.01 -0.02 -0.03 0.12 0.07 0.01 -0.04 -0.06 0.00 5 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.01 0.03 -0.02 6 6 -0.03 0.00 0.03 -0.13 -0.05 0.01 0.07 0.00 0.00 7 1 -0.23 0.10 -0.15 0.31 0.09 0.27 0.34 -0.23 0.10 8 1 0.24 0.11 0.00 0.07 -0.16 -0.07 -0.06 0.12 0.00 9 1 0.24 0.11 0.00 0.07 -0.16 0.07 0.06 -0.12 0.00 10 1 0.12 0.33 0.01 0.15 -0.13 -0.01 -0.13 0.20 0.01 11 1 -0.07 -0.24 -0.16 -0.26 -0.18 -0.26 0.02 0.41 0.10 12 1 0.34 -0.11 0.01 -0.01 -0.19 0.01 0.08 -0.23 0.01 13 1 -0.07 -0.24 0.16 -0.26 -0.18 0.26 -0.02 -0.41 0.10 14 1 0.12 0.33 -0.01 0.15 -0.13 0.01 0.13 -0.20 0.01 15 1 0.34 -0.11 -0.01 -0.01 -0.19 -0.01 -0.08 0.23 0.01 16 1 -0.23 0.10 0.15 0.31 0.09 -0.27 -0.34 0.23 0.10 19 20 21 B A A Frequencies -- 1162.7957 1188.4602 1198.5144 Red. masses -- 1.2202 1.2182 1.2364 Frc consts -- 0.9720 1.0138 1.0464 IR Inten -- 31.5775 0.0006 0.0001 Raman Activ -- 2.9740 5.3826 6.9508 Depolar (P) -- 0.7500 0.1485 0.7500 Depolar (U) -- 0.8571 0.2586 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.03 -0.05 0.00 -0.02 -0.04 0.06 0.00 2 6 0.03 -0.05 -0.04 -0.01 0.03 0.05 -0.01 -0.01 0.00 3 6 -0.03 0.02 0.03 0.03 0.04 -0.02 0.02 -0.07 0.00 4 6 0.00 0.04 -0.03 0.05 0.00 -0.02 0.04 -0.06 0.00 5 6 0.03 -0.05 0.04 0.01 -0.03 0.05 0.01 0.01 0.00 6 6 -0.03 0.02 -0.03 -0.03 -0.04 -0.02 -0.02 0.07 0.00 7 1 0.22 -0.28 -0.02 -0.06 0.00 -0.02 0.19 -0.27 -0.04 8 1 -0.20 0.41 0.05 0.19 -0.39 -0.02 -0.01 -0.01 0.00 9 1 -0.20 0.41 -0.05 -0.19 0.39 -0.02 0.01 0.01 0.00 10 1 -0.06 0.07 -0.03 -0.19 0.33 -0.03 0.14 -0.33 0.00 11 1 0.09 -0.35 0.02 -0.03 -0.06 -0.02 0.10 -0.32 0.04 12 1 -0.02 0.09 0.03 0.15 -0.35 -0.02 0.17 -0.32 0.00 13 1 0.09 -0.35 -0.02 0.03 0.06 -0.02 -0.10 0.32 0.04 14 1 -0.06 0.07 0.03 0.19 -0.33 -0.03 -0.14 0.33 0.00 15 1 -0.02 0.09 -0.03 -0.15 0.35 -0.02 -0.17 0.32 0.00 16 1 0.22 -0.28 0.02 0.06 0.00 -0.02 -0.19 0.27 -0.04 22 23 24 B B B Frequencies -- 1218.7566 1396.5835 1403.1119 Red. masses -- 1.2706 1.4508 2.0904 Frc consts -- 1.1120 1.6672 2.4248 IR Inten -- 20.3782 3.5553 2.1213 Raman Activ -- 3.2425 7.0467 2.6423 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 -0.06 0.04 0.00 -0.03 -0.04 -0.06 0.03 -0.02 0.09 2 6 0.01 -0.02 0.00 0.09 0.04 0.01 -0.01 0.04 -0.17 3 6 0.00 0.08 0.00 -0.05 0.00 0.05 -0.01 -0.04 0.10 4 6 -0.06 0.04 0.00 -0.03 -0.04 0.06 0.03 -0.02 -0.09 5 6 0.01 -0.02 0.00 0.09 0.04 -0.01 -0.01 0.04 0.17 6 6 0.00 0.08 0.00 -0.05 0.00 -0.05 -0.01 -0.04 -0.10 7 1 0.01 -0.14 -0.09 -0.12 0.06 -0.06 -0.14 0.11 -0.04 8 1 0.06 -0.13 -0.02 0.45 0.22 0.01 0.01 0.05 -0.18 9 1 0.06 -0.13 0.02 0.45 0.22 -0.01 0.01 0.05 0.18 10 1 0.15 -0.43 0.01 -0.06 -0.28 -0.05 -0.35 -0.26 -0.07 11 1 0.10 -0.10 0.10 -0.03 -0.15 -0.06 -0.01 0.16 0.03 12 1 0.25 -0.38 -0.01 -0.29 0.11 -0.05 0.38 0.13 0.06 13 1 0.10 -0.10 -0.10 -0.03 -0.15 0.06 -0.01 0.16 -0.03 14 1 0.15 -0.43 -0.01 -0.06 -0.28 0.05 -0.35 -0.26 0.07 15 1 0.25 -0.38 0.01 -0.29 0.11 0.05 0.38 0.13 -0.06 16 1 0.01 -0.14 0.09 -0.12 0.06 0.06 -0.14 0.11 0.04 25 26 27 A A B Frequencies -- 1417.6074 1423.6218 1582.9872 Red. masses -- 1.8742 1.3483 1.3349 Frc consts -- 2.2191 1.6100 1.9708 IR Inten -- 0.1062 0.0005 10.3740 Raman Activ -- 9.9490 8.8118 0.0177 Depolar (P) -- 0.0506 0.7471 0.7500 Depolar (U) -- 0.0963 0.8553 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 -0.05 0.00 -0.05 0.00 -0.02 0.03 2 6 0.02 -0.03 0.15 0.06 0.03 -0.01 0.10 0.05 0.00 3 6 0.00 0.02 -0.08 -0.03 -0.04 0.06 -0.01 0.01 -0.03 4 6 0.02 -0.01 -0.09 0.05 0.00 -0.05 0.00 -0.02 -0.03 5 6 -0.02 0.03 0.15 -0.06 -0.03 -0.01 0.10 0.05 0.00 6 6 0.00 -0.02 -0.08 0.03 0.04 0.06 -0.01 0.01 0.03 7 1 0.12 -0.06 0.05 -0.04 -0.03 -0.07 -0.21 -0.01 -0.24 8 1 0.04 0.00 0.16 0.56 0.28 -0.01 -0.44 -0.21 0.00 9 1 -0.04 0.00 0.16 -0.56 -0.28 -0.01 -0.44 -0.21 0.00 10 1 -0.25 -0.34 -0.06 0.17 0.12 0.06 -0.14 -0.06 0.03 11 1 0.03 0.13 0.06 0.05 0.00 0.06 -0.13 -0.16 -0.24 12 1 -0.45 0.00 -0.06 -0.17 -0.06 -0.05 -0.13 -0.07 0.03 13 1 -0.03 -0.13 0.06 -0.05 0.00 0.06 -0.13 -0.16 0.24 14 1 0.25 0.34 -0.06 -0.17 -0.12 0.06 -0.14 -0.06 -0.03 15 1 0.45 0.00 -0.06 0.17 0.06 -0.05 -0.13 -0.07 -0.03 16 1 -0.12 0.06 0.05 0.04 0.03 -0.07 -0.21 -0.01 0.24 28 29 30 A B B Frequencies -- 1599.7453 1671.4469 1687.0963 Red. masses -- 1.1984 1.2688 1.5063 Frc consts -- 1.8070 2.0885 2.5261 IR Inten -- 0.0004 0.5786 0.0531 Raman Activ -- 9.2769 3.5438 23.4429 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.06 -0.02 -0.04 0.06 0.05 0.02 2 6 -0.08 -0.04 0.00 0.01 -0.02 0.03 -0.09 -0.04 0.00 3 6 -0.01 0.00 0.03 0.05 0.03 -0.04 0.07 0.02 -0.02 4 6 0.01 0.01 -0.03 -0.06 -0.02 0.04 0.06 0.05 -0.02 5 6 0.08 0.04 0.00 0.01 -0.02 -0.03 -0.09 -0.04 0.00 6 6 0.01 0.00 0.03 0.05 0.03 0.04 0.07 0.02 0.02 7 1 0.19 0.06 0.30 0.15 0.05 0.33 -0.04 -0.09 -0.27 8 1 0.26 0.13 0.00 0.00 0.00 0.04 0.22 0.11 0.00 9 1 -0.26 -0.13 0.00 0.00 0.00 -0.04 0.22 0.11 0.00 10 1 -0.26 -0.07 0.03 -0.30 -0.11 0.06 -0.35 -0.07 0.05 11 1 -0.16 -0.11 -0.31 -0.13 -0.09 -0.33 -0.10 0.02 -0.27 12 1 0.21 0.16 -0.04 0.27 0.18 -0.06 -0.26 -0.23 0.05 13 1 0.16 0.11 -0.31 -0.13 -0.09 0.33 -0.10 0.02 0.27 14 1 0.26 0.07 0.03 -0.30 -0.11 -0.06 -0.35 -0.07 -0.05 15 1 -0.21 -0.16 -0.04 0.27 0.18 0.06 -0.26 -0.23 -0.05 16 1 -0.19 -0.06 0.30 0.15 0.05 -0.33 -0.04 -0.09 0.27 31 32 33 A A B Frequencies -- 1687.1607 1747.4347 3301.8570 Red. masses -- 1.2399 2.8510 1.0712 Frc consts -- 2.0794 5.1293 6.8805 IR Inten -- 8.4637 0.0001 0.4417 Raman Activ -- 10.5270 21.9108 20.5556 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 -0.06 -0.02 -0.04 0.12 0.04 0.03 0.02 0.01 0.01 2 6 0.01 -0.02 0.03 -0.20 -0.10 0.00 0.00 -0.01 0.04 3 6 0.05 0.03 -0.04 0.10 0.07 -0.04 -0.02 -0.01 0.01 4 6 0.06 0.02 -0.04 -0.12 -0.04 0.03 0.02 0.01 -0.01 5 6 -0.01 0.02 0.03 0.20 0.10 0.00 0.00 -0.01 -0.04 6 6 -0.05 -0.03 -0.04 -0.10 -0.07 -0.04 -0.02 -0.01 -0.01 7 1 0.15 0.06 0.33 0.01 -0.01 -0.20 -0.17 -0.14 0.13 8 1 0.00 0.00 0.04 0.34 0.17 0.00 -0.04 0.08 -0.54 9 1 0.00 0.00 0.04 -0.34 -0.17 0.00 -0.04 0.08 0.54 10 1 0.32 0.08 -0.06 0.28 0.12 -0.07 0.01 0.00 0.19 11 1 0.13 0.08 0.33 0.01 -0.01 0.20 0.21 0.05 -0.13 12 1 0.26 0.20 -0.06 -0.26 -0.14 0.08 -0.01 0.00 -0.19 13 1 -0.13 -0.08 0.33 -0.01 0.01 0.20 0.21 0.05 0.13 14 1 -0.32 -0.08 -0.06 -0.28 -0.12 -0.07 0.01 0.00 -0.19 15 1 -0.26 -0.20 -0.06 0.26 0.14 0.08 -0.01 0.00 0.19 16 1 -0.15 -0.06 0.33 -0.01 0.01 -0.20 -0.17 -0.14 -0.13 34 35 36 A A B Frequencies -- 3302.7192 3307.1500 3308.7683 Red. masses -- 1.0590 1.0816 1.0751 Frc consts -- 6.8058 6.9701 6.9351 IR Inten -- 0.0001 27.5159 31.0238 Raman Activ -- 26.9970 77.8985 1.9938 Depolar (P) -- 0.7499 0.6992 0.7500 Depolar (U) -- 0.8570 0.8229 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.01 -0.01 0.00 0.02 0.01 0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 0.03 0.01 -0.02 0.01 0.00 0.00 -0.02 -0.01 0.02 4 6 -0.02 -0.02 0.02 0.01 0.01 0.00 0.02 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.03 -0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.01 -0.02 7 1 -0.21 -0.16 0.16 0.12 0.09 -0.09 -0.13 -0.10 0.10 8 1 0.00 0.00 -0.01 0.05 -0.10 0.64 0.03 -0.06 0.41 9 1 0.00 0.00 -0.01 -0.05 0.10 0.64 0.03 -0.06 -0.41 10 1 0.02 0.01 0.39 0.00 0.00 0.07 0.02 0.01 0.36 11 1 0.26 0.07 -0.15 0.15 0.04 -0.09 0.17 0.05 -0.10 12 1 -0.02 -0.01 -0.39 0.00 0.00 0.05 -0.02 -0.01 -0.35 13 1 -0.26 -0.07 -0.15 -0.15 -0.04 -0.09 0.17 0.05 0.10 14 1 -0.02 -0.01 0.39 0.00 0.00 0.07 0.02 0.01 -0.36 15 1 0.02 0.01 -0.39 0.00 0.00 0.05 -0.02 -0.01 0.35 16 1 0.21 0.16 0.16 -0.12 -0.09 -0.09 -0.13 -0.10 -0.10 37 38 39 B A A Frequencies -- 3317.3622 3324.4701 3379.6621 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8451 6.9305 7.5038 IR Inten -- 30.8811 1.1613 0.0015 Raman Activ -- 0.2587 361.4641 23.5425 Depolar (P) -- 0.7500 0.0787 0.7497 Depolar (U) -- 0.8571 0.1458 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.02 -0.02 -0.02 -0.02 -0.02 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.03 0.01 -0.02 0.03 0.01 -0.02 -0.03 -0.01 -0.04 4 6 0.02 0.02 -0.02 0.02 0.02 -0.02 0.02 0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.03 0.01 0.02 -0.03 -0.01 -0.02 0.03 0.01 -0.04 7 1 -0.23 -0.18 0.17 0.21 0.16 -0.16 0.27 0.21 -0.19 8 1 0.00 0.00 0.01 -0.02 0.03 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.02 -0.03 -0.22 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.36 0.02 0.01 0.36 0.02 0.01 0.30 11 1 -0.28 -0.07 0.17 0.26 0.07 -0.15 -0.34 -0.08 0.19 12 1 -0.02 -0.01 -0.37 0.02 0.01 0.36 -0.02 -0.02 -0.31 13 1 -0.28 -0.07 -0.17 -0.26 -0.07 -0.15 0.34 0.08 0.19 14 1 -0.02 -0.01 0.36 -0.02 -0.01 0.36 -0.02 -0.01 0.30 15 1 -0.02 -0.01 0.37 -0.02 -0.01 0.36 0.02 0.02 -0.31 16 1 -0.23 -0.18 -0.17 -0.21 -0.16 -0.16 -0.27 -0.21 -0.19 40 41 42 B B A Frequencies -- 3383.7604 3396.6889 3403.5126 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5204 7.5724 7.6023 IR Inten -- 1.5750 12.5863 40.0919 Raman Activ -- 35.9753 91.9814 98.0099 Depolar (P) -- 0.7500 0.7500 0.6026 Depolar (U) -- 0.8571 0.8571 0.7520 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 -0.01 -0.04 0.02 0.01 0.04 0.02 0.01 0.04 4 6 0.02 0.02 0.04 0.02 0.01 0.04 0.02 0.01 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 -0.01 0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 7 1 -0.26 -0.20 0.18 -0.25 -0.20 0.17 0.24 0.19 -0.17 8 1 0.01 -0.02 0.15 0.00 0.00 0.00 -0.01 0.02 -0.13 9 1 0.01 -0.02 -0.15 0.00 0.00 0.00 0.01 -0.02 -0.13 10 1 -0.02 -0.01 -0.30 0.02 0.01 0.34 -0.03 -0.01 -0.34 11 1 0.33 0.08 -0.18 -0.31 -0.08 0.17 0.30 0.08 -0.17 12 1 0.02 0.02 0.30 0.02 0.02 0.34 -0.03 -0.02 -0.34 13 1 0.33 0.08 0.18 -0.31 -0.08 -0.17 -0.30 -0.08 -0.17 14 1 -0.02 -0.01 0.30 0.02 0.01 -0.34 0.03 0.01 -0.34 15 1 0.02 0.02 -0.30 0.02 0.02 -0.34 0.03 0.02 -0.34 16 1 -0.26 -0.20 -0.18 -0.25 -0.20 -0.17 -0.24 -0.19 -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 -- 397.96259 479.87620 757.90165 X -0.43866 0.89865 0.00000 Y 0.89865 0.43866 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21764 0.18049 0.11428 Rotational constants (GHZ): 4.53495 3.76085 2.38123 1 imaginary frequencies ignored. Zero-point vibrational energy 398755.6 (Joules/Mol) 95.30488 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.59 550.17 568.91 635.85 661.00 (Kelvin) 661.63 711.13 1235.62 1245.58 1255.05 1274.78 1412.03 1561.64 1590.83 1610.57 1627.41 1670.33 1673.00 1709.93 1724.39 1753.52 2009.37 2018.76 2039.62 2048.27 2277.56 2301.67 2404.84 2427.35 2427.45 2514.17 4750.63 4751.87 4758.25 4760.57 4772.94 4783.17 4862.57 4868.47 4887.07 4896.89 Zero-point correction= 0.151878 (Hartree/Particle) Thermal correction to Energy= 0.157506 Thermal correction to Enthalpy= 0.158450 Thermal correction to Gibbs Free Energy= 0.123689 Sum of electronic and zero-point Energies= -231.450921 Sum of electronic and thermal Energies= -231.445294 Sum of electronic and thermal Enthalpies= -231.444350 Sum of electronic and thermal Free Energies= -231.479111 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.836 21.556 73.160 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.096 Vibrational 97.059 15.594 8.935 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.127998D-56 -56.892795 -131.000503 Total V=0 0.924889D+13 12.966089 29.855524 Vib (Bot) 0.643130D-69 -69.191701 -159.319780 Vib (Bot) 1 0.130275D+01 0.114861 0.264477 Vib (Bot) 2 0.472037D+00 -0.326024 -0.750698 Vib (Bot) 3 0.452270D+00 -0.344602 -0.793475 Vib (Bot) 4 0.390558D+00 -0.408314 -0.940178 Vib (Bot) 5 0.370405D+00 -0.431323 -0.993157 Vib (Bot) 6 0.369913D+00 -0.431901 -0.994488 Vib (Bot) 7 0.334214D+00 -0.475975 -1.095973 Vib (V=0) 0.464712D+01 0.667184 1.536247 Vib (V=0) 1 0.189541D+01 0.277702 0.639433 Vib (V=0) 2 0.118762D+01 0.074677 0.171950 Vib (V=0) 3 0.117420D+01 0.069743 0.160589 Vib (V=0) 4 0.113446D+01 0.054788 0.126154 Vib (V=0) 5 0.112225D+01 0.050091 0.115339 Vib (V=0) 6 0.112196D+01 0.049978 0.115078 Vib (V=0) 7 0.110141D+01 0.041951 0.096595 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.680940D+05 4.833109 11.128644 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029002 0.000067644 -0.000036154 2 6 -0.000082767 -0.000217197 0.000103983 3 6 0.000025234 0.000067167 -0.000040323 4 6 -0.000002926 -0.000078546 0.000023366 5 6 0.000022061 0.000242577 -0.000074210 6 6 -0.000001312 -0.000077168 0.000028590 7 1 0.000006766 -0.000031452 -0.000012195 8 1 0.000054790 0.000140413 -0.000089959 9 1 0.000002025 -0.000164166 0.000062094 10 1 -0.000029566 -0.000036659 -0.000019435 11 1 -0.000025196 0.000045420 0.000020539 12 1 0.000017700 0.000016771 0.000020891 13 1 -0.000051477 -0.000013365 0.000017065 14 1 0.000022913 0.000039440 0.000022698 15 1 -0.000017075 -0.000017032 -0.000021198 16 1 0.000029828 0.000016152 -0.000005752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242577 RMS 0.000069844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071821 RMS 0.000023970 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07802 0.00295 0.00917 0.01566 0.01656 Eigenvalues --- 0.01704 0.03080 0.03119 0.03764 0.03994 Eigenvalues --- 0.04924 0.05001 0.05489 0.05886 0.06445 Eigenvalues --- 0.06459 0.06623 0.06646 0.06918 0.07542 Eigenvalues --- 0.08530 0.08742 0.10162 0.13075 0.13185 Eigenvalues --- 0.14231 0.16313 0.22118 0.38560 0.38606 Eigenvalues --- 0.38960 0.39084 0.39271 0.39606 0.39765 Eigenvalues --- 0.39801 0.39880 0.40181 0.40262 0.48004 Eigenvalues --- 0.48489 0.577641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.15005 0.00160 0.00368 -0.14999 -0.00002 R6 R7 R8 R9 R10 1 0.55521 -0.00165 -0.00364 -0.15005 -0.00368 R11 R12 R13 R14 R15 1 -0.00160 0.14999 0.00002 0.00364 0.00165 R16 A1 A2 A3 A4 1 -0.55521 -0.04016 -0.04845 -0.01245 -0.00029 A5 A6 A7 A8 A9 1 -0.01810 0.01839 -0.09575 0.04049 0.04796 A10 A11 A12 A13 A14 1 -0.00141 -0.10104 0.01235 -0.09551 -0.10201 A15 A16 A17 A18 A19 1 -0.00073 0.04845 0.04016 0.01245 0.00029 A20 A21 A22 A23 A24 1 0.01810 -0.01839 -0.04796 -0.04049 -0.01235 A25 A26 A27 A28 A29 1 0.09551 0.00073 0.10201 0.09575 0.10104 A30 D1 D2 D3 D4 1 0.00141 0.09715 0.09338 -0.11400 -0.11777 D5 D6 D7 D8 D9 1 0.04826 0.09809 -0.11302 0.04453 0.09437 D10 D11 D12 D13 D14 1 -0.11674 -0.00040 0.00461 -0.00609 0.00549 D15 D16 D17 D18 D19 1 0.01050 -0.00020 -0.00504 -0.00003 -0.01073 D20 D21 D22 D23 D24 1 -0.04830 -0.04453 0.11400 0.11777 -0.09715 D25 D26 D27 D28 D29 1 -0.09338 0.11302 -0.09809 0.11674 -0.09437 D30 D31 D32 D33 D34 1 0.04830 0.04453 0.00040 0.00504 -0.00549 D35 D36 D37 D38 D39 1 0.00609 0.01073 0.00020 -0.00461 0.00003 D40 D41 D42 1 -0.01050 -0.04826 -0.04453 Angle between quadratic step and forces= 44.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00485763 RMS(Int)= 0.00000923 Iteration 2 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61085 -0.00001 0.00000 -0.00030 -0.00030 2.61055 R2 2.02948 0.00000 0.00000 -0.00004 -0.00004 2.02944 R3 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R4 2.61049 0.00000 0.00000 0.00006 0.00006 2.61055 R5 2.03409 -0.00001 0.00000 -0.00004 -0.00004 2.03404 R6 4.04252 0.00003 0.00000 0.00146 0.00146 4.04399 R7 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R8 2.03011 0.00000 0.00000 -0.00007 -0.00007 2.03003 R9 2.61085 -0.00001 0.00000 -0.00030 -0.00030 2.61055 R10 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R11 2.02948 0.00000 0.00000 -0.00004 -0.00004 2.02944 R12 2.61049 0.00000 0.00000 0.00006 0.00006 2.61055 R13 2.03409 -0.00001 0.00000 -0.00004 -0.00004 2.03404 R14 2.03011 0.00000 0.00000 -0.00007 -0.00007 2.03003 R15 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R16 4.04252 0.00003 0.00000 0.00146 0.00146 4.04399 A1 2.08739 0.00000 0.00000 0.00071 0.00071 2.08810 A2 2.07475 0.00000 0.00000 -0.00037 -0.00036 2.07439 A3 2.00145 0.00000 0.00000 0.00020 0.00020 2.00165 A4 2.12345 0.00001 0.00000 0.00035 0.00034 2.12379 A5 2.04949 0.00001 0.00000 0.00040 0.00040 2.04990 A6 2.04955 0.00000 0.00000 0.00034 0.00034 2.04989 A7 1.80405 0.00000 0.00000 0.00037 0.00036 1.80441 A8 2.08879 0.00000 0.00000 -0.00069 -0.00069 2.08810 A9 2.07366 0.00000 0.00000 0.00072 0.00072 2.07439 A10 1.76304 0.00001 0.00000 0.00101 0.00102 1.76405 A11 1.59658 -0.00001 0.00000 -0.00145 -0.00145 1.59513 A12 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A13 1.80488 0.00000 0.00000 -0.00046 -0.00047 1.80441 A14 1.59485 -0.00001 0.00000 0.00028 0.00028 1.59513 A15 1.76497 0.00000 0.00000 -0.00091 -0.00090 1.76406 A16 2.07475 0.00000 0.00000 -0.00037 -0.00036 2.07439 A17 2.08739 0.00000 0.00000 0.00071 0.00071 2.08810 A18 2.00145 0.00000 0.00000 0.00020 0.00020 2.00165 A19 2.12345 0.00001 0.00000 0.00035 0.00034 2.12379 A20 2.04949 0.00001 0.00000 0.00040 0.00040 2.04990 A21 2.04955 0.00000 0.00000 0.00034 0.00034 2.04989 A22 2.07366 0.00000 0.00000 0.00072 0.00072 2.07439 A23 2.08879 0.00000 0.00000 -0.00069 -0.00069 2.08810 A24 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A25 1.80488 0.00000 0.00000 -0.00046 -0.00047 1.80441 A26 1.76497 0.00000 0.00000 -0.00091 -0.00090 1.76406 A27 1.59485 -0.00001 0.00000 0.00028 0.00028 1.59513 A28 1.80405 0.00000 0.00000 0.00037 0.00036 1.80441 A29 1.59658 -0.00001 0.00000 -0.00145 -0.00145 1.59513 A30 1.76304 0.00001 0.00000 0.00101 0.00102 1.76405 D1 3.06955 0.00001 0.00000 0.00240 0.00240 3.07195 D2 0.30471 -0.00005 0.00000 -0.00092 -0.00092 0.30379 D3 -0.60457 0.00002 0.00000 0.00358 0.00358 -0.60099 D4 2.91377 -0.00004 0.00000 0.00027 0.00027 2.91404 D5 -1.13379 0.00002 0.00000 0.00362 0.00362 -1.13017 D6 -3.07438 0.00000 0.00000 0.00242 0.00242 -3.07196 D7 0.59863 0.00000 0.00000 0.00235 0.00235 0.60098 D8 1.63104 0.00007 0.00000 0.00695 0.00695 1.63798 D9 -0.30955 0.00006 0.00000 0.00575 0.00575 -0.30380 D10 -2.91973 0.00006 0.00000 0.00568 0.00568 -2.91405 D11 0.00759 -0.00002 0.00000 -0.00757 -0.00757 0.00002 D12 2.10465 -0.00002 0.00000 -0.00794 -0.00795 2.09671 D13 -2.16290 -0.00003 0.00000 -0.00778 -0.00778 -2.17068 D14 2.17847 -0.00002 0.00000 -0.00776 -0.00776 2.17071 D15 -2.00765 -0.00002 0.00000 -0.00813 -0.00813 -2.01578 D16 0.00798 -0.00002 0.00000 -0.00797 -0.00797 0.00002 D17 -2.08871 -0.00002 0.00000 -0.00796 -0.00796 -2.09667 D18 0.00836 -0.00002 0.00000 -0.00834 -0.00834 0.00002 D19 2.02399 -0.00002 0.00000 -0.00818 -0.00818 2.01582 D20 1.12664 0.00001 0.00000 0.00352 0.00351 1.13015 D21 -1.63820 -0.00005 0.00000 0.00020 0.00020 -1.63800 D22 -0.60457 0.00002 0.00000 0.00358 0.00358 -0.60099 D23 2.91377 -0.00004 0.00000 0.00027 0.00027 2.91404 D24 3.06955 0.00001 0.00000 0.00240 0.00240 3.07195 D25 0.30471 -0.00005 0.00000 -0.00092 -0.00092 0.30379 D26 0.59863 0.00000 0.00000 0.00235 0.00235 0.60098 D27 -3.07438 0.00000 0.00000 0.00242 0.00242 -3.07196 D28 -2.91973 0.00006 0.00000 0.00568 0.00568 -2.91405 D29 -0.30955 0.00006 0.00000 0.00575 0.00575 -0.30380 D30 1.12664 0.00001 0.00000 0.00352 0.00351 1.13015 D31 -1.63820 -0.00005 0.00000 0.00020 0.00020 -1.63800 D32 0.00759 -0.00002 0.00000 -0.00757 -0.00757 0.00002 D33 -2.08871 -0.00002 0.00000 -0.00796 -0.00796 -2.09667 D34 2.17847 -0.00002 0.00000 -0.00776 -0.00776 2.17071 D35 -2.16290 -0.00003 0.00000 -0.00778 -0.00778 -2.17068 D36 2.02399 -0.00002 0.00000 -0.00818 -0.00818 2.01582 D37 0.00798 -0.00002 0.00000 -0.00797 -0.00797 0.00002 D38 2.10465 -0.00002 0.00000 -0.00794 -0.00795 2.09671 D39 0.00836 -0.00002 0.00000 -0.00834 -0.00834 0.00002 D40 -2.00765 -0.00002 0.00000 -0.00813 -0.00813 -2.01578 D41 -1.13379 0.00002 0.00000 0.00362 0.00362 -1.13017 D42 1.63104 0.00007 0.00000 0.00695 0.00695 1.63798 Item Value Threshold Converged? 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SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 19:24:12 2011.