Entering Link 1 = C:\G03W\l1.exe PID= 1428. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Optimisation of Chair and boat structures\QST2_BOAT_OPT_ATTEMPT_ONE.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.998 0.22513 -0.13529 C -1.88108 -0.44551 0.14928 C -0.55942 0.17855 0.50428 C 0.55942 -0.17855 -0.50428 C 1.88108 0.44551 -0.14928 C 2.998 -0.22513 0.13529 H -3.92333 -0.28389 -0.39191 H -1.8967 -1.53679 0.11704 H 1.8967 1.53679 -0.11704 H 3.03111 -1.31298 0.11803 H 3.92333 0.28389 0.39191 H -3.03111 1.31298 -0.11803 H -0.24359 -0.16054 1.50164 H -0.66821 1.26957 0.56283 H 0.66821 -1.26957 -0.56283 H 0.24359 0.16054 -1.50164 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.51864 0.10703 -0.05132 C 2.8403 0.73109 0.30369 C 3.95722 0.06045 0.58825 C -2.03879 0.5107 0.31768 C -0.92187 -0.15994 0.60224 C 0.39979 0.46413 0.95725 H 1.20281 0.44612 -1.04868 H 2.85592 1.82237 0.33593 H -0.93749 -1.25122 0.57 H 0.29101 1.55514 1.01579 H 0.71562 0.12503 1.95461 H 1.62742 -0.98399 -0.10986 H 4.88254 0.56947 0.84488 H 3.99033 -1.02741 0.57099 H -2.07189 1.59856 0.33493 H -2.96411 0.00168 0.06105 Iteration 1 RMS(Cart)= 0.14975632 RMS(Int)= 0.66514763 Iteration 2 RMS(Cart)= 0.13994096 RMS(Int)= 0.58866922 Iteration 3 RMS(Cart)= 0.12309566 RMS(Int)= 0.51758021 Iteration 4 RMS(Cart)= 0.09573851 RMS(Int)= 0.45316223 Iteration 5 RMS(Cart)= 0.08229762 RMS(Int)= 0.39381370 Iteration 6 RMS(Cart)= 0.07591354 RMS(Int)= 0.33860712 Iteration 7 RMS(Cart)= 0.07173458 RMS(Int)= 0.28745918 Iteration 8 RMS(Cart)= 0.06800570 RMS(Int)= 0.24093767 Iteration 9 RMS(Cart)= 0.06373447 RMS(Int)= 0.20054963 Iteration 10 RMS(Cart)= 0.05740998 RMS(Int)= 0.16764205 Iteration 11 RMS(Cart)= 0.05162540 RMS(Int)= 0.14284535 Iteration 12 RMS(Cart)= 0.04113038 RMS(Int)= 0.12692214 Iteration 13 RMS(Cart)= 0.02789424 RMS(Int)= 0.11626864 Iteration 14 RMS(Cart)= 0.02756097 RMS(Int)= 0.10864736 Iteration 15 RMS(Cart)= 0.02659294 RMS(Int)= 0.10397576 Iteration 16 RMS(Cart)= 0.02496490 RMS(Int)= 0.10209437 Iteration 17 RMS(Cart)= 0.00724753 RMS(Int)= 0.10202854 Iteration 18 RMS(Cart)= 0.00041240 RMS(Int)= 0.10203120 Iteration 19 RMS(Cart)= 0.00012836 RMS(Int)= 0.10203104 Iteration 20 RMS(Cart)= 0.00004286 RMS(Int)= 0.10203063 Iteration 21 RMS(Cart)= 0.00001535 RMS(Int)= 0.10203038 Iteration 22 RMS(Cart)= 0.00000567 RMS(Int)= 0.10203027 Iteration 23 RMS(Cart)= 0.00000212 RMS(Int)= 0.10203022 Iteration 24 RMS(Cart)= 0.00000080 RMS(Int)= 0.10203020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3801 1.3335 1.5041 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0868 1.0998 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.3801 1.5041 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 3.8115 1.5481 6.019 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0998 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.3801 1.5041 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0998 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.3801 1.3335 1.5041 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0998 estimate D2E/DX2 ! ! R16 R(1,6) 3.8115 6.019 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 112.2263 121.8681 109.7838 estimate D2E/DX2 ! ! A2 A(2,1,12) 130.5218 121.6487 109.743 estimate D2E/DX2 ! ! A3 A(7,1,12) 112.8331 116.4826 106.6471 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6704 125.2888 125.2888 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.1313 118.9704 115.7362 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.1313 115.7362 118.9704 estimate D2E/DX2 ! ! A7 A(2,3,4) 55.1102 112.6807 28.1643 estimate D2E/DX2 ! ! A8 A(2,3,13) 112.2263 109.7838 121.8681 estimate D2E/DX2 ! ! A9 A(2,3,14) 130.522 109.743 121.6487 estimate D2E/DX2 ! ! A10 A(4,3,13) 137.5937 108.1894 145.4604 estimate D2E/DX2 ! ! A11 A(4,3,14) 100.4995 109.6059 95.9897 estimate D2E/DX2 ! ! A12 A(13,3,14) 112.8331 106.6471 116.4826 estimate D2E/DX2 ! ! A13 A(3,4,5) 55.1102 112.6807 28.1643 estimate D2E/DX2 ! ! A14 A(3,4,15) 100.4995 109.6059 95.9897 estimate D2E/DX2 ! ! A15 A(3,4,16) 137.5937 108.1894 145.4604 estimate D2E/DX2 ! ! A16 A(5,4,15) 130.522 109.743 121.6487 estimate D2E/DX2 ! ! A17 A(5,4,16) 112.2263 109.7838 121.8681 estimate D2E/DX2 ! ! A18 A(15,4,16) 112.8331 106.6471 116.4826 estimate D2E/DX2 ! ! A19 A(4,5,6) 121.6704 125.2888 125.2888 estimate D2E/DX2 ! ! A20 A(4,5,9) 119.1313 115.7362 118.9704 estimate D2E/DX2 ! ! A21 A(6,5,9) 119.1313 118.9704 115.7362 estimate D2E/DX2 ! ! A22 A(5,6,10) 130.5218 121.6487 109.743 estimate D2E/DX2 ! ! A23 A(5,6,11) 112.2263 121.8681 109.7838 estimate D2E/DX2 ! ! A24 A(10,6,11) 112.8331 116.4826 106.6471 estimate D2E/DX2 ! ! A25 A(2,1,6) 55.1102 28.1643 112.6807 estimate D2E/DX2 ! ! A26 A(6,1,7) 137.5937 145.4604 108.1894 estimate D2E/DX2 ! ! A27 A(6,1,12) 100.4994 95.9897 109.6059 estimate D2E/DX2 ! ! A28 A(1,6,5) 55.1102 28.1643 112.6807 estimate D2E/DX2 ! ! A29 A(1,6,10) 100.4994 95.9897 109.6059 estimate D2E/DX2 ! ! A30 A(1,6,11) 137.5937 145.4604 108.1894 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -155.9844 179.5708 -120.8271 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 27.0179 0.3872 59.9657 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.7301 -0.7134 -3.9193 estimate D2E/DX2 ! ! D4 D(12,1,2,8) -178.7278 -179.897 176.8736 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -70.5841 -118.5178 -26.2169 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 155.9844 120.8271 -179.5708 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.7301 3.9193 0.7134 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 106.4136 60.6893 152.9667 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -27.0179 -59.9657 -0.3872 estimate D2E/DX2 ! ! D10 D(8,2,3,14) 178.7278 -176.8736 179.897 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) -47.4394 -57.4859 -22.8094 estimate D2E/DX2 ! ! D13 D(2,3,4,16) 94.5714 58.4359 137.7961 estimate D2E/DX2 ! ! D14 D(13,3,4,5) -94.5714 -58.4359 -137.7961 estimate D2E/DX2 ! ! D15 D(13,3,4,15) 37.9892 64.0782 19.3945 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) 47.4394 57.4859 22.8094 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) -37.9892 -64.0782 -19.3945 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 70.5841 118.5178 26.2169 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -106.4136 -60.6893 -152.9667 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.7301 -3.9193 -0.7134 estimate D2E/DX2 ! ! D23 D(15,4,5,9) -178.7278 176.8736 -179.897 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -155.9844 -120.8271 179.5708 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 27.0179 59.9657 0.3872 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.7301 0.7134 3.9193 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 155.9844 -179.5708 120.8271 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 178.7278 179.897 -176.8736 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -27.0179 -0.3872 -59.9657 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 70.5841 26.2169 118.5178 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -106.4136 -152.9667 -60.6893 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) 47.4395 22.8094 57.4859 estimate D2E/DX2 ! ! D34 D(2,1,6,11) -94.5714 -137.7961 -58.4359 estimate D2E/DX2 ! ! D35 D(7,1,6,5) 94.5714 137.7961 58.4359 estimate D2E/DX2 ! ! D36 D(7,1,6,10) -37.9892 -19.3945 -64.0782 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) -47.4395 -22.8094 -57.4859 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) 37.9892 19.3945 64.0782 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -70.5841 -26.2169 -118.5178 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 106.4136 152.9667 60.6893 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885356 0.201933 -0.191362 2 6 0 -1.264005 -0.465135 0.844799 3 6 0 -0.547551 0.207849 1.813547 4 6 0 0.547551 -0.207849 -1.813547 5 6 0 1.264005 0.465135 -0.844799 6 6 0 1.885356 -0.201933 0.191362 7 1 0 -2.720050 -0.367808 -0.608445 8 1 0 -1.299721 -1.556085 0.871850 9 1 0 1.299721 1.556085 -0.871850 10 1 0 1.949987 -1.271053 0.410424 11 1 0 2.720050 0.367808 0.608445 12 1 0 -1.949987 1.271053 -0.410424 13 1 0 -0.481268 -0.357908 2.746714 14 1 0 -0.372991 1.278026 1.952948 15 1 0 0.372991 -1.278026 -1.952948 16 1 0 0.481268 0.357908 -2.746714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380104 0.000000 3 C 2.410273 1.380104 0.000000 4 C 2.952701 3.227187 3.811543 0.000000 5 C 3.227187 3.179778 3.227187 1.380104 0.000000 6 C 3.811543 3.227187 2.952701 2.410273 1.380104 7 H 1.093287 2.059480 3.304115 3.486412 4.077052 8 H 2.136355 1.091869 2.136355 3.527252 3.688483 9 H 3.527252 3.688483 3.527252 2.136355 1.091869 10 H 4.152312 3.341846 3.223910 2.836067 2.249557 11 H 4.677282 4.077052 3.486412 3.304115 2.059480 12 H 1.093244 2.249557 2.836067 3.223910 3.341846 13 H 3.304115 2.059479 1.093287 4.677282 4.077052 14 H 2.836069 2.249558 1.093244 4.152313 3.341847 15 H 3.223910 3.341847 4.152313 1.093244 2.249558 16 H 3.486412 4.077052 4.677282 1.093287 2.059479 6 7 8 9 10 6 C 0.000000 7 H 4.677282 0.000000 8 H 3.527252 2.370783 0.000000 9 H 2.136355 4.464224 4.413976 0.000000 10 H 1.093244 4.864482 3.294656 3.171716 0.000000 11 H 1.093287 5.622867 4.464224 2.370783 1.821558 12 H 4.152312 1.821558 3.171716 3.294656 4.727144 13 H 3.486412 4.033527 2.370782 4.464224 3.493292 14 H 3.223910 3.844241 3.171716 3.294657 3.778017 15 H 2.836069 3.493291 3.294657 3.171716 2.841213 16 H 3.304115 3.917562 4.464224 2.370782 3.844239 11 12 13 14 15 11 H 0.000000 12 H 4.864482 0.000000 13 H 3.917562 3.844239 0.000000 14 H 3.493291 2.841213 1.821557 0.000000 15 H 3.844241 3.778017 4.864483 4.727147 0.000000 16 H 4.033527 3.493292 5.622866 4.864483 1.821557 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885356 0.201933 -0.191362 2 6 0 -1.264005 -0.465135 0.844799 3 6 0 -0.547551 0.207849 1.813547 4 6 0 0.547551 -0.207849 -1.813547 5 6 0 1.264005 0.465135 -0.844799 6 6 0 1.885356 -0.201933 0.191362 7 1 0 -2.720050 -0.367808 -0.608445 8 1 0 -1.299721 -1.556085 0.871850 9 1 0 1.299721 1.556085 -0.871850 10 1 0 1.949987 -1.271053 0.410424 11 1 0 2.720050 0.367808 0.608445 12 1 0 -1.949987 1.271053 -0.410424 13 1 0 -0.481268 -0.357908 2.746714 14 1 0 -0.372991 1.278026 1.952948 15 1 0 0.372991 -1.278026 -1.952948 16 1 0 0.481268 0.357908 -2.746714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4584386 2.4657745 1.8043144 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3953037371 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.515149408 A.U. after 11 cycles Convg = 0.3460D-08 -V/T = 2.0040 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17728 -11.17688 -11.17673 -11.17648 -11.17199 Alpha occ. eigenvalues -- -11.17169 -1.06882 -1.05465 -0.90927 -0.89502 Alpha occ. eigenvalues -- -0.74693 -0.74471 -0.63582 -0.63336 -0.60667 Alpha occ. eigenvalues -- -0.60131 -0.51618 -0.50732 -0.50100 -0.49560 Alpha occ. eigenvalues -- -0.43770 -0.34983 -0.21553 Alpha virt. eigenvalues -- 0.04940 0.19947 0.24921 0.28416 0.29078 Alpha virt. eigenvalues -- 0.31365 0.31567 0.32263 0.33741 0.37438 Alpha virt. eigenvalues -- 0.37772 0.39558 0.41653 0.52257 0.52655 Alpha virt. eigenvalues -- 0.58793 0.60200 0.86237 0.87580 0.92399 Alpha virt. eigenvalues -- 0.92449 0.96315 0.99020 1.03743 1.04137 Alpha virt. eigenvalues -- 1.05108 1.10484 1.10704 1.13831 1.14049 Alpha virt. eigenvalues -- 1.18229 1.23761 1.26765 1.29181 1.33035 Alpha virt. eigenvalues -- 1.33129 1.33221 1.37753 1.39041 1.39116 Alpha virt. eigenvalues -- 1.39816 1.48205 1.48281 1.57154 1.63126 Alpha virt. eigenvalues -- 1.67305 1.80676 1.80870 1.99654 2.08863 Alpha virt. eigenvalues -- 2.15223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282873 0.431690 -0.111937 0.063131 -0.005320 -0.003863 2 C 0.431690 5.208021 0.431691 -0.005320 -0.015685 -0.005320 3 C -0.111937 0.431691 5.282873 -0.003863 -0.005320 0.063131 4 C 0.063131 -0.005320 -0.003863 5.282873 0.431691 -0.111937 5 C -0.005320 -0.015685 -0.005320 0.431691 5.208021 0.431690 6 C -0.003863 -0.005320 0.063131 -0.111937 0.431690 5.282873 7 H 0.384613 -0.062448 0.004034 0.000361 0.000022 -0.000006 8 H -0.038179 0.408513 -0.038179 0.000095 0.000097 0.000095 9 H 0.000095 0.000097 0.000095 -0.038179 0.408513 -0.038179 10 H 0.000054 0.000056 -0.000946 -0.000372 -0.033583 0.389686 11 H -0.000006 0.000022 0.000361 0.004034 -0.062448 0.384613 12 H 0.389686 -0.033583 -0.000372 -0.000946 0.000056 0.000054 13 H 0.004034 -0.062448 0.384613 -0.000006 0.000022 0.000361 14 H -0.000372 -0.033583 0.389686 0.000054 0.000056 -0.000946 15 H -0.000946 0.000056 0.000054 0.389686 -0.033583 -0.000372 16 H 0.000361 0.000022 -0.000006 0.384613 -0.062448 0.004034 7 8 9 10 11 12 1 C 0.384613 -0.038179 0.000095 0.000054 -0.000006 0.389686 2 C -0.062448 0.408513 0.000097 0.000056 0.000022 -0.033583 3 C 0.004034 -0.038179 0.000095 -0.000946 0.000361 -0.000372 4 C 0.000361 0.000095 -0.038179 -0.000372 0.004034 -0.000946 5 C 0.000022 0.000097 0.408513 -0.033583 -0.062448 0.000056 6 C -0.000006 0.000095 -0.038179 0.389686 0.384613 0.000054 7 H 0.509005 -0.003150 0.000000 0.000000 0.000000 -0.027865 8 H -0.003150 0.440300 0.000003 0.000088 0.000000 0.001373 9 H 0.000000 0.000003 0.440300 0.001373 -0.003150 0.000088 10 H 0.000000 0.000088 0.001373 0.454711 -0.027865 0.000001 11 H 0.000000 0.000000 -0.003150 -0.027865 0.509005 0.000000 12 H -0.027865 0.001373 0.000088 0.000001 0.000000 0.454711 13 H -0.000137 -0.003150 0.000000 0.000014 -0.000001 0.000013 14 H 0.000013 0.001373 0.000088 0.000010 0.000014 0.000818 15 H 0.000014 0.000088 0.001373 0.000818 0.000013 0.000010 16 H -0.000001 0.000000 -0.003150 0.000013 -0.000137 0.000014 13 14 15 16 1 C 0.004034 -0.000372 -0.000946 0.000361 2 C -0.062448 -0.033583 0.000056 0.000022 3 C 0.384613 0.389686 0.000054 -0.000006 4 C -0.000006 0.000054 0.389686 0.384613 5 C 0.000022 0.000056 -0.033583 -0.062448 6 C 0.000361 -0.000946 -0.000372 0.004034 7 H -0.000137 0.000013 0.000014 -0.000001 8 H -0.003150 0.001373 0.000088 0.000000 9 H 0.000000 0.000088 0.001373 -0.003150 10 H 0.000014 0.000010 0.000818 0.000013 11 H -0.000001 0.000014 0.000013 -0.000137 12 H 0.000013 0.000818 0.000010 0.000014 13 H 0.509005 -0.027865 0.000000 0.000000 14 H -0.027865 0.454711 0.000001 0.000000 15 H 0.000000 0.000001 0.454711 -0.027865 16 H 0.000000 0.000000 -0.027865 0.509005 Mulliken atomic charges: 1 1 C -0.395913 2 C -0.261780 3 C -0.395913 4 C -0.395913 5 C -0.261780 6 C -0.395913 7 H 0.195546 8 H 0.230631 9 H 0.230631 10 H 0.215942 11 H 0.195546 12 H 0.215942 13 H 0.195545 14 H 0.215942 15 H 0.215942 16 H 0.195545 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015574 2 C -0.031149 3 C 0.015574 4 C 0.015574 5 C -0.031149 6 C 0.015574 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): = 731.5739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8681 YY= -34.8829 ZZ= -38.8800 XY= 0.5846 XZ= 1.1840 YZ= -0.3996 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9911 YY= 2.9941 ZZ= -1.0030 XY= 0.5846 XZ= 1.1840 YZ= -0.3996 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -508.8088 YYYY= -91.1988 ZZZZ= -391.3938 XXXY= 0.8853 XXXZ= 84.9318 YYYX= -3.6657 YYYZ= 2.1290 ZZZX= 56.3021 ZZZY= 0.9851 XXYY= -94.5893 XXZZ= -169.0034 YYZZ= -78.8508 XXYZ= -2.6024 YYXZ= 18.9362 ZZXY= 0.8299 N-N= 2.113953037371D+02 E-N=-9.604697994726D+02 KE= 2.305903745336D+02 Symmetry AG KE= 1.140814078275D+02 Symmetry AU KE= 1.165089667061D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015086658 -0.024127197 -0.023808413 2 6 0.006460474 0.041662268 -0.004433901 3 6 0.016259203 -0.023988784 0.023168315 4 6 -0.016259203 0.023988784 -0.023168315 5 6 -0.006460474 -0.041662268 0.004433901 6 6 0.015086658 0.024127197 0.023808413 7 1 0.014831065 0.006707976 -0.013527001 8 1 -0.008557357 0.014868824 0.005666175 9 1 0.008557357 -0.014868824 -0.005666175 10 1 -0.010406196 0.014252847 -0.015904921 11 1 -0.014831065 -0.006707976 0.013527001 12 1 0.010406196 -0.014252847 0.015904921 13 1 0.018165417 0.006722684 -0.008529967 14 1 -0.010653256 -0.014345904 -0.015655972 15 1 0.010653256 0.014345904 0.015655972 16 1 -0.018165417 -0.006722684 0.008529967 ------------------------------------------------------------------- Cartesian Forces: Max 0.041662268 RMS 0.016957546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034118027 RMS 0.011678533 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.01882 0.00988 0.01050 0.00487 0.02060 Eigenvalues --- 0.02062 0.02149 0.02169 0.02354 0.02354 Eigenvalues --- 0.02911 0.03323 0.03350 0.03477 0.06828 Eigenvalues --- 0.07000 0.10186 0.10310 0.10610 0.10794 Eigenvalues --- 0.11316 0.12129 0.13367 0.13527 0.15969 Eigenvalues --- 0.15977 0.16726 0.21573 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34440 0.34598 0.34598 0.43884 0.46070 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.03747 0.00177 0.00130 -0.03747 0.00000 R6 R7 R8 R9 R10 1 0.64198 -0.00177 -0.00130 -0.03747 -0.00130 R11 R12 R13 R14 R15 1 -0.00177 0.03747 0.00000 0.00130 0.00177 R16 A1 A2 A3 A4 1 -0.64198 -0.01243 -0.00426 -0.00866 0.00000 A5 A6 A7 A8 A9 1 -0.00249 0.00249 -0.08523 0.01243 0.00426 A10 A11 A12 A13 A14 1 0.01814 0.00222 0.00866 -0.08523 0.00222 A15 A16 A17 A18 A19 1 0.01814 0.00426 0.01243 0.00866 0.00000 A20 A21 A22 A23 A24 1 0.00249 -0.00249 -0.00426 -0.01243 -0.00866 A25 A26 A27 A28 A29 1 0.08523 -0.01814 -0.00222 0.08523 -0.00222 A30 D1 D2 D3 D4 1 -0.01814 0.06088 0.06081 -0.01178 -0.01185 D5 D6 D7 D8 D9 1 0.08425 0.06088 -0.01178 0.08418 0.06081 D10 D11 D12 D13 D14 1 -0.01185 0.00000 0.03687 0.09179 -0.09179 D15 D16 D17 D18 D19 1 -0.05492 0.00000 -0.03687 0.00000 0.05492 D20 D21 D22 D23 D24 1 -0.08425 -0.08418 0.01178 0.01185 -0.06088 D25 D26 D27 D28 D29 1 -0.06081 0.01178 -0.06088 0.01185 -0.06081 D30 D31 D32 D33 D34 1 0.08425 0.08418 0.00000 0.03687 0.09179 D35 D36 D37 D38 D39 1 -0.09179 -0.05492 0.00000 -0.03687 0.00000 D40 D41 D42 1 0.05492 -0.08425 -0.08418 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03747 0.03747 0.00000 0.01882 2 R2 0.00177 0.00177 -0.01842 0.00988 3 R3 0.00130 0.00130 0.00000 0.01050 4 R4 -0.03747 -0.03747 0.00000 0.00487 5 R5 0.00000 0.00000 0.00000 0.02060 6 R6 0.64198 0.64198 -0.01151 0.02062 7 R7 -0.00177 -0.00177 0.00000 0.02149 8 R8 -0.00130 -0.00130 0.00000 0.02169 9 R9 -0.03747 -0.03747 -0.00585 0.02354 10 R10 -0.00130 -0.00130 0.00000 0.02354 11 R11 -0.00177 -0.00177 -0.00995 0.02911 12 R12 0.03747 0.03747 0.00000 0.03323 13 R13 0.00000 0.00000 0.00000 0.03350 14 R14 0.00130 0.00130 0.00000 0.03477 15 R15 0.00177 0.00177 0.00000 0.06828 16 R16 -0.64198 -0.64198 -0.01466 0.07000 17 A1 -0.01243 -0.01243 0.00000 0.10186 18 A2 -0.00426 -0.00426 0.00000 0.10310 19 A3 -0.00866 -0.00866 -0.00499 0.10610 20 A4 0.00000 0.00000 0.00000 0.10794 21 A5 -0.00249 -0.00249 0.00000 0.11316 22 A6 0.00249 0.00249 0.00000 0.12129 23 A7 -0.08523 -0.08523 -0.02073 0.13367 24 A8 0.01243 0.01243 0.00000 0.13527 25 A9 0.00426 0.00426 0.00000 0.15969 26 A10 0.01814 0.01814 0.00000 0.15977 27 A11 0.00222 0.00222 0.00000 0.16726 28 A12 0.00866 0.00866 0.03317 0.21573 29 A13 -0.08523 -0.08523 0.00000 0.34435 30 A14 0.00222 0.00222 -0.00555 0.34436 31 A15 0.01814 0.01814 -0.00140 0.34436 32 A16 0.00426 0.00426 -0.00778 0.34436 33 A17 0.01243 0.01243 -0.00001 0.34440 34 A18 0.00866 0.00866 0.00000 0.34440 35 A19 0.00000 0.00000 -0.01774 0.34440 36 A20 0.00249 0.00249 0.00000 0.34440 37 A21 -0.00249 -0.00249 -0.00034 0.34598 38 A22 -0.00426 -0.00426 -0.01020 0.34598 39 A23 -0.01243 -0.01243 0.01064 0.43884 40 A24 -0.00866 -0.00866 0.00000 0.46070 41 A25 0.08523 0.08523 0.00000 0.49083 42 A26 -0.01814 -0.01814 0.00000 0.49083 43 A27 -0.00222 -0.00222 0.000001000.00000 44 A28 0.08523 0.08523 0.000001000.00000 45 A29 -0.00222 -0.00222 0.000001000.00000 46 A30 -0.01814 -0.01814 0.000001000.00000 47 D1 0.06088 0.06088 0.000001000.00000 48 D2 0.06081 0.06081 0.000001000.00000 49 D3 -0.01178 -0.01178 0.000001000.00000 50 D4 -0.01185 -0.01185 0.000001000.00000 51 D5 0.08425 0.08425 0.000001000.00000 52 D6 0.06088 0.06088 0.000001000.00000 53 D7 -0.01178 -0.01178 0.000001000.00000 54 D8 0.08418 0.08418 0.000001000.00000 55 D9 0.06081 0.06081 0.000001000.00000 56 D10 -0.01185 -0.01185 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03687 0.03687 0.000001000.00000 59 D13 0.09179 0.09179 0.000001000.00000 60 D14 -0.09179 -0.09179 0.000001000.00000 61 D15 -0.05492 -0.05492 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03687 -0.03687 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05492 0.05492 0.000001000.00000 66 D20 -0.08425 -0.08425 0.000001000.00000 67 D21 -0.08418 -0.08418 0.000001000.00000 68 D22 0.01178 0.01178 0.000001000.00000 69 D23 0.01185 0.01185 0.000001000.00000 70 D24 -0.06088 -0.06088 0.000001000.00000 71 D25 -0.06081 -0.06081 0.000001000.00000 72 D26 0.01178 0.01178 0.000001000.00000 73 D27 -0.06088 -0.06088 0.000001000.00000 74 D28 0.01185 0.01185 0.000001000.00000 75 D29 -0.06081 -0.06081 0.000001000.00000 76 D30 0.08425 0.08425 0.000001000.00000 77 D31 0.08418 0.08418 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03687 0.03687 0.000001000.00000 80 D34 0.09179 0.09179 0.000001000.00000 81 D35 -0.09179 -0.09179 0.000001000.00000 82 D36 -0.05492 -0.05492 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03687 -0.03687 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05492 0.05492 0.000001000.00000 87 D41 -0.08425 -0.08425 0.000001000.00000 88 D42 -0.08418 -0.08418 0.000001000.00000 RFO step: Lambda0=1.882054483D-02 Lambda=-2.60569450D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.04697360 RMS(Int)= 0.00476334 Iteration 2 RMS(Cart)= 0.00723037 RMS(Int)= 0.00024916 Iteration 3 RMS(Cart)= 0.00001023 RMS(Int)= 0.00024909 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60802 0.01031 0.00000 -0.00425 -0.00458 2.60344 R2 2.06601 -0.00966 0.00000 -0.00490 -0.00490 2.06111 R3 2.06593 -0.01774 0.00000 -0.00863 -0.00863 2.05730 R4 2.60802 0.01031 0.00000 0.01012 0.00987 2.61789 R5 2.06333 -0.01444 0.00000 -0.00679 -0.00679 2.05654 R6 7.20277 -0.02464 0.00000 -0.24513 -0.24532 6.95745 R7 2.06601 -0.00966 0.00000 -0.00422 -0.00422 2.06179 R8 2.06593 -0.01774 0.00000 -0.00813 -0.00813 2.05780 R9 2.60802 0.01031 0.00000 0.01012 0.00987 2.61789 R10 2.06593 -0.01774 0.00000 -0.00813 -0.00813 2.05780 R11 2.06601 -0.00966 0.00000 -0.00422 -0.00422 2.06179 R12 2.60802 0.01031 0.00000 -0.00425 -0.00458 2.60344 R13 2.06333 -0.01444 0.00000 -0.00679 -0.00679 2.05654 R14 2.06593 -0.01774 0.00000 -0.00863 -0.00863 2.05730 R15 2.06601 -0.00966 0.00000 -0.00490 -0.00490 2.06111 R16 7.20277 -0.02464 0.00000 0.00103 0.00163 7.20441 A1 1.95872 0.01476 0.00000 0.02381 0.02368 1.98240 A2 2.27804 -0.01558 0.00000 -0.01936 -0.01961 2.25843 A3 1.96931 0.00438 0.00000 0.00733 0.00730 1.97661 A4 2.12355 0.03412 0.00000 0.02313 0.02284 2.14639 A5 2.07923 -0.01712 0.00000 -0.01141 -0.01132 2.06792 A6 2.07923 -0.01712 0.00000 -0.01236 -0.01224 2.06699 A7 0.96185 -0.01197 0.00000 0.00573 0.00513 0.96698 A8 1.95872 0.01476 0.00000 0.01905 0.01970 1.97842 A9 2.27804 -0.01558 0.00000 -0.02100 -0.02113 2.25691 A10 2.40146 0.00099 0.00000 -0.00850 -0.00850 2.39296 A11 1.75405 -0.00524 0.00000 -0.00868 -0.00853 1.74552 A12 1.96931 0.00438 0.00000 0.00401 0.00370 1.97301 A13 0.96185 -0.01197 0.00000 0.00573 0.00513 0.96698 A14 1.75405 -0.00524 0.00000 -0.00868 -0.00853 1.74552 A15 2.40146 0.00099 0.00000 -0.00850 -0.00850 2.39296 A16 2.27804 -0.01558 0.00000 -0.02100 -0.02113 2.25691 A17 1.95872 0.01476 0.00000 0.01905 0.01970 1.97842 A18 1.96931 0.00438 0.00000 0.00401 0.00370 1.97301 A19 2.12355 0.03412 0.00000 0.02313 0.02284 2.14639 A20 2.07923 -0.01712 0.00000 -0.01236 -0.01224 2.06699 A21 2.07923 -0.01712 0.00000 -0.01141 -0.01132 2.06792 A22 2.27804 -0.01558 0.00000 -0.01936 -0.01961 2.25843 A23 1.95872 0.01476 0.00000 0.02381 0.02368 1.98240 A24 1.96931 0.00438 0.00000 0.00733 0.00730 1.97661 A25 0.96185 -0.01197 0.00000 -0.02695 -0.02703 0.93483 A26 2.40146 0.00099 0.00000 -0.00155 -0.00147 2.39999 A27 1.75405 -0.00524 0.00000 -0.00783 -0.00795 1.74610 A28 0.96185 -0.01197 0.00000 -0.02695 -0.02703 0.93483 A29 1.75405 -0.00524 0.00000 -0.00783 -0.00795 1.74610 A30 2.40146 0.00099 0.00000 -0.00155 -0.00147 2.39999 D1 -2.72244 -0.01279 0.00000 -0.05141 -0.05150 -2.77394 D2 0.47155 -0.00959 0.00000 -0.03687 -0.03682 0.43473 D3 -0.03020 -0.00028 0.00000 -0.01481 -0.01501 -0.04520 D4 -3.11939 0.00292 0.00000 -0.00027 -0.00033 -3.11972 D5 -1.23193 0.00670 0.00000 0.00619 0.00671 -1.22521 D6 2.72244 0.01279 0.00000 0.02807 0.02840 2.75084 D7 0.03020 0.00028 0.00000 0.01933 0.01923 0.04943 D8 1.85727 0.00350 0.00000 -0.00833 -0.00793 1.84934 D9 -0.47155 0.00959 0.00000 0.01355 0.01375 -0.45780 D10 3.11939 -0.00292 0.00000 0.00482 0.00458 3.12397 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.82797 -0.01121 0.00000 -0.02236 -0.02231 -0.85029 D13 1.65058 -0.01020 0.00000 -0.04528 -0.04490 1.60568 D14 -1.65058 0.01020 0.00000 0.04528 0.04490 -1.60568 D15 0.66304 -0.00102 0.00000 0.02292 0.02259 0.68562 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.82797 0.01121 0.00000 0.02236 0.02231 0.85029 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.66304 0.00102 0.00000 -0.02292 -0.02259 -0.68562 D20 1.23193 -0.00670 0.00000 -0.00619 -0.00671 1.22521 D21 -1.85727 -0.00350 0.00000 0.00833 0.00793 -1.84934 D22 -0.03020 -0.00028 0.00000 -0.01933 -0.01923 -0.04943 D23 -3.11939 0.00292 0.00000 -0.00482 -0.00458 -3.12397 D24 -2.72244 -0.01279 0.00000 -0.02807 -0.02840 -2.75084 D25 0.47155 -0.00959 0.00000 -0.01355 -0.01375 0.45780 D26 0.03020 0.00028 0.00000 0.01481 0.01501 0.04520 D27 2.72244 0.01279 0.00000 0.05141 0.05150 2.77394 D28 3.11939 -0.00292 0.00000 0.00027 0.00033 3.11972 D29 -0.47155 0.00959 0.00000 0.03687 0.03682 -0.43473 D30 1.23192 -0.00670 0.00000 -0.03849 -0.03826 1.19367 D31 -1.85727 -0.00350 0.00000 -0.02395 -0.02358 -1.88085 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.82798 0.01121 0.00000 0.00822 0.00799 0.83596 D34 -1.65058 0.01020 0.00000 0.01009 0.00999 -1.64059 D35 1.65058 -0.01020 0.00000 -0.01009 -0.00999 1.64059 D36 -0.66304 0.00102 0.00000 -0.00186 -0.00201 -0.66504 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.82798 -0.01121 0.00000 -0.00822 -0.00799 -0.83596 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.66304 -0.00102 0.00000 0.00186 0.00201 0.66504 D41 -1.23192 0.00670 0.00000 0.03849 0.03826 -1.19367 D42 1.85727 0.00350 0.00000 0.02395 0.02358 1.88085 Item Value Threshold Converged? Maximum Force 0.034118 0.000450 NO RMS Force 0.011679 0.000300 NO Maximum Displacement 0.177303 0.001800 NO RMS Displacement 0.053434 0.001200 NO Predicted change in Energy=-1.698765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882234 0.195508 -0.229315 2 6 0 -1.247297 -0.457827 0.804131 3 6 0 -0.493408 0.200147 1.762176 4 6 0 0.493408 -0.200147 -1.762176 5 6 0 1.247297 0.457827 -0.804131 6 6 0 1.882234 -0.195508 0.229315 7 1 0 -2.702573 -0.374408 -0.667322 8 1 0 -1.289531 -1.544852 0.834741 9 1 0 1.289531 1.544852 -0.834741 10 1 0 1.937834 -1.261705 0.442273 11 1 0 2.702573 0.374408 0.667322 12 1 0 -1.937834 1.261705 -0.442273 13 1 0 -0.387443 -0.362730 2.690796 14 1 0 -0.317095 1.267318 1.888081 15 1 0 0.317095 -1.267318 -1.888081 16 1 0 0.387443 0.362730 -2.690796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377680 0.000000 3 C 2.427941 1.385326 0.000000 4 C 2.854799 3.111653 3.681725 0.000000 5 C 3.192677 3.106111 3.111653 1.385326 0.000000 6 C 3.812408 3.192677 2.854799 2.427941 1.377680 7 H 1.090693 2.071222 3.333614 3.382805 4.038912 8 H 2.124233 1.088275 2.130485 3.425066 3.623827 9 H 3.499623 3.623827 3.425066 2.130485 1.088275 10 H 4.143359 3.304879 3.128912 2.841280 2.233194 11 H 4.675085 4.038912 3.382805 3.333614 2.071222 12 H 1.088678 2.233194 2.841280 3.128912 3.304879 13 H 3.327623 2.075547 1.091051 4.542168 3.944642 14 H 2.842851 2.239720 1.088941 4.016807 3.217235 15 H 3.119040 3.217235 4.016807 1.088941 2.239720 16 H 3.352355 3.944642 4.542168 1.091051 2.075547 6 7 8 9 10 6 C 0.000000 7 H 4.675085 0.000000 8 H 3.499623 2.371249 0.000000 9 H 2.124233 4.432661 4.357177 0.000000 10 H 1.088678 4.853028 3.263447 3.150845 0.000000 11 H 1.090693 5.617616 4.432661 2.371249 1.819983 12 H 4.143359 1.819983 3.150845 3.263447 4.708591 13 H 3.352355 4.078837 2.378258 4.345172 3.357220 14 H 3.119040 3.862105 3.156493 3.173646 3.683887 15 H 2.842851 3.377268 3.173646 3.156493 2.838552 16 H 3.327623 3.766434 4.345172 2.378258 3.854689 11 12 13 14 15 11 H 0.000000 12 H 4.853028 0.000000 13 H 3.766434 3.854689 0.000000 14 H 3.377268 2.838552 1.818339 0.000000 15 H 3.862105 3.683887 4.720250 4.591946 0.000000 16 H 4.078837 3.357220 5.485277 4.720250 1.818339 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882234 0.195508 -0.229315 2 6 0 -1.247297 -0.457827 0.804131 3 6 0 -0.493408 0.200147 1.762176 4 6 0 0.493408 -0.200147 -1.762176 5 6 0 1.247297 0.457827 -0.804131 6 6 0 1.882234 -0.195508 0.229315 7 1 0 -2.702573 -0.374408 -0.667322 8 1 0 -1.289531 -1.544852 0.834741 9 1 0 1.289531 1.544852 -0.834741 10 1 0 1.937834 -1.261705 0.442273 11 1 0 2.702573 0.374408 0.667322 12 1 0 -1.937834 1.261705 -0.442273 13 1 0 -0.387443 -0.362730 2.690796 14 1 0 -0.317095 1.267318 1.888081 15 1 0 0.317095 -1.267318 -1.888081 16 1 0 0.387443 0.362730 -2.690796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4329419 2.6120618 1.8702327 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3089718374 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.532296376 A.U. after 11 cycles Convg = 0.1850D-08 -V/T = 2.0039 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007013702 -0.021010534 -0.021804339 2 6 0.006479927 0.036988089 0.002488763 3 6 0.014122593 -0.023419158 0.014974269 4 6 -0.014122593 0.023419158 -0.014974269 5 6 -0.006479927 -0.036988089 -0.002488763 6 6 0.007013702 0.021010534 0.021804339 7 1 0.013902480 0.005646802 -0.011369888 8 1 -0.007992372 0.011763639 0.005750889 9 1 0.007992372 -0.011763639 -0.005750889 10 1 -0.008646888 0.011336424 -0.014197375 11 1 -0.013902480 -0.005646802 0.011369888 12 1 0.008646888 -0.011336424 0.014197375 13 1 0.015394977 0.005395951 -0.009127449 14 1 -0.010182967 -0.011470426 -0.013391293 15 1 0.010182967 0.011470426 0.013391293 16 1 -0.015394977 -0.005395951 0.009127449 ------------------------------------------------------------------- Cartesian Forces: Max 0.036988089 RMS 0.014596152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027374945 RMS 0.010039156 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 --- 0.01976 0.00496 0.01040 0.00132 0.02066 Eigenvalues --- 0.02146 0.02189 0.02320 0.02338 0.02355 Eigenvalues --- 0.02886 0.03305 0.03326 0.03446 0.06792 Eigenvalues --- 0.06923 0.10161 0.10179 0.10546 0.10748 Eigenvalues --- 0.11450 0.12245 0.13321 0.13586 0.15955 Eigenvalues --- 0.15964 0.16869 0.21819 0.34396 0.34435 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34476 0.34598 0.34630 0.43692 0.46114 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.03727 -0.00173 -0.00123 0.03753 0.00005 R6 R7 R8 R9 R10 1 -0.64374 0.00180 0.00136 0.03753 0.00136 R11 R12 R13 R14 R15 1 0.00180 -0.03727 0.00005 -0.00123 -0.00173 R16 A1 A2 A3 A4 1 0.64424 0.01030 0.00274 0.00952 -0.00205 A5 A6 A7 A8 A9 1 0.00308 -0.00099 0.08559 -0.01045 -0.00504 A10 A11 A12 A13 A14 1 -0.01942 -0.00126 -0.00955 0.08559 -0.00126 A15 A16 A17 A18 A19 1 -0.01942 -0.00504 -0.01045 -0.00955 -0.00205 A20 A21 A22 A23 A24 1 -0.00099 0.00308 0.00274 0.01030 0.00952 A25 A26 A27 A28 A29 1 -0.08224 0.01719 0.00160 -0.08224 0.00160 A30 D1 D2 D3 D4 1 0.01719 -0.05885 -0.05965 0.01141 0.01060 D5 D6 D7 D8 D9 1 -0.08341 -0.06181 0.01073 -0.08246 -0.06086 D10 D11 D12 D13 D14 1 0.01168 0.00000 -0.03716 -0.09125 0.09125 D15 D16 D17 D18 D19 1 0.05409 0.00000 0.03716 0.00000 -0.05409 D20 D21 D22 D23 D24 1 0.08341 0.08246 -0.01073 -0.01168 0.06181 D25 D26 D27 D28 D29 1 0.06086 -0.01141 0.05885 -0.01060 0.05965 D30 D31 D32 D33 D34 1 -0.08121 -0.08201 0.00000 -0.03750 -0.09085 D35 D36 D37 D38 D39 1 0.09085 0.05335 0.00000 0.03750 0.00000 D40 D41 D42 1 -0.05335 0.08121 0.08201 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03727 -0.03727 -0.00392 0.01976 2 R2 0.00173 -0.00173 0.00000 0.00496 3 R3 0.00123 -0.00123 0.00000 0.01040 4 R4 -0.03753 0.03753 -0.01961 0.00132 5 R5 -0.00005 0.00005 0.00000 0.02066 6 R6 0.64374 -0.64374 -0.00411 0.02146 7 R7 -0.00180 0.00180 0.00000 0.02189 8 R8 -0.00136 0.00136 0.00042 0.02320 9 R9 -0.03753 0.03753 0.00866 0.02338 10 R10 -0.00136 0.00136 0.00000 0.02355 11 R11 -0.00180 0.00180 -0.00850 0.02886 12 R12 0.03727 -0.03727 0.00000 0.03305 13 R13 -0.00005 0.00005 0.00140 0.03326 14 R14 0.00123 -0.00123 0.00000 0.03446 15 R15 0.00173 -0.00173 0.00000 0.06792 16 R16 -0.64424 0.64424 -0.01217 0.06923 17 A1 -0.01030 0.01030 0.00000 0.10161 18 A2 -0.00274 0.00274 -0.00173 0.10179 19 A3 -0.00952 0.00952 -0.00391 0.10546 20 A4 0.00205 -0.00205 0.00000 0.10748 21 A5 -0.00308 0.00308 0.00000 0.11450 22 A6 0.00099 -0.00099 0.00126 0.12245 23 A7 -0.08559 0.08559 -0.01746 0.13321 24 A8 0.01045 -0.01045 0.00000 0.13586 25 A9 0.00504 -0.00504 0.00000 0.15955 26 A10 0.01942 -0.01942 0.00002 0.15964 27 A11 0.00126 -0.00126 0.00000 0.16869 28 A12 0.00955 -0.00955 0.02749 0.21819 29 A13 -0.08559 0.08559 -0.01197 0.34396 30 A14 0.00126 -0.00126 -0.00012 0.34435 31 A15 0.01942 -0.01942 0.00000 0.34436 32 A16 0.00504 -0.00504 0.00000 0.34436 33 A17 0.01045 -0.01045 0.00004 0.34440 34 A18 0.00955 -0.00955 0.00000 0.34440 35 A19 0.00205 -0.00205 0.00000 0.34440 36 A20 0.00099 -0.00099 -0.00980 0.34476 37 A21 -0.00308 0.00308 0.00000 0.34598 38 A22 -0.00274 0.00274 -0.01089 0.34630 39 A23 -0.01030 0.01030 0.00817 0.43692 40 A24 -0.00952 0.00952 0.00298 0.46114 41 A25 0.08224 -0.08224 0.00000 0.49083 42 A26 -0.01719 0.01719 0.00000 0.49083 43 A27 -0.00160 0.00160 0.000001000.00000 44 A28 0.08224 -0.08224 0.000001000.00000 45 A29 -0.00160 0.00160 0.000001000.00000 46 A30 -0.01719 0.01719 0.000001000.00000 47 D1 0.05885 -0.05885 0.000001000.00000 48 D2 0.05965 -0.05965 0.000001000.00000 49 D3 -0.01141 0.01141 0.000001000.00000 50 D4 -0.01060 0.01060 0.000001000.00000 51 D5 0.08341 -0.08341 0.000001000.00000 52 D6 0.06181 -0.06181 0.000001000.00000 53 D7 -0.01073 0.01073 0.000001000.00000 54 D8 0.08246 -0.08246 0.000001000.00000 55 D9 0.06086 -0.06086 0.000001000.00000 56 D10 -0.01168 0.01168 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03716 -0.03716 0.000001000.00000 59 D13 0.09125 -0.09125 0.000001000.00000 60 D14 -0.09125 0.09125 0.000001000.00000 61 D15 -0.05409 0.05409 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03716 0.03716 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05409 -0.05409 0.000001000.00000 66 D20 -0.08341 0.08341 0.000001000.00000 67 D21 -0.08246 0.08246 0.000001000.00000 68 D22 0.01073 -0.01073 0.000001000.00000 69 D23 0.01168 -0.01168 0.000001000.00000 70 D24 -0.06181 0.06181 0.000001000.00000 71 D25 -0.06086 0.06086 0.000001000.00000 72 D26 0.01141 -0.01141 0.000001000.00000 73 D27 -0.05885 0.05885 0.000001000.00000 74 D28 0.01060 -0.01060 0.000001000.00000 75 D29 -0.05965 0.05965 0.000001000.00000 76 D30 0.08121 -0.08121 0.000001000.00000 77 D31 0.08201 -0.08201 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03750 -0.03750 0.000001000.00000 80 D34 0.09085 -0.09085 0.000001000.00000 81 D35 -0.09085 0.09085 0.000001000.00000 82 D36 -0.05335 0.05335 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03750 0.03750 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05335 -0.05335 0.000001000.00000 87 D41 -0.08121 0.08121 0.000001000.00000 88 D42 -0.08201 0.08201 0.000001000.00000 RFO step: Lambda0=2.051225227D-02 Lambda=-2.54794271D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.057 Iteration 1 RMS(Cart)= 0.03896350 RMS(Int)= 0.00185140 Iteration 2 RMS(Cart)= 0.00261980 RMS(Int)= 0.00011666 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00011666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60344 0.01021 0.00000 -0.01091 -0.01077 2.59267 R2 2.06111 -0.00884 0.00000 -0.00147 -0.00147 2.05964 R3 2.05730 -0.01432 0.00000 -0.00134 -0.00134 2.05596 R4 2.61789 0.00439 0.00000 0.01097 0.01107 2.62896 R5 2.05654 -0.01128 0.00000 -0.00061 -0.00061 2.05594 R6 6.95745 -0.02318 0.00000 -0.21780 -0.21793 6.73952 R7 2.06179 -0.00906 0.00000 -0.00043 -0.00043 2.06136 R8 2.05780 -0.01444 0.00000 -0.00056 -0.00056 2.05724 R9 2.61789 0.00439 0.00000 0.01097 0.01107 2.62896 R10 2.05780 -0.01444 0.00000 -0.00056 -0.00056 2.05724 R11 2.06179 -0.00906 0.00000 -0.00043 -0.00043 2.06136 R12 2.60344 0.01021 0.00000 -0.01091 -0.01077 2.59267 R13 2.05654 -0.01128 0.00000 -0.00061 -0.00061 2.05594 R14 2.05730 -0.01432 0.00000 -0.00134 -0.00134 2.05596 R15 2.06111 -0.00884 0.00000 -0.00147 -0.00147 2.05964 R16 7.20441 -0.02630 0.00000 0.16452 0.16447 7.36888 A1 1.98240 0.01216 0.00000 0.00576 0.00569 1.98810 A2 2.25843 -0.01370 0.00000 -0.00238 -0.00260 2.25582 A3 1.97661 0.00437 0.00000 0.00418 0.00419 1.98080 A4 2.14639 0.02737 0.00000 0.00178 0.00189 2.14828 A5 2.06792 -0.01366 0.00000 -0.00021 -0.00026 2.06766 A6 2.06699 -0.01387 0.00000 -0.00172 -0.00178 2.06521 A7 0.96698 -0.01021 0.00000 0.02375 0.02396 0.99095 A8 1.97842 0.01252 0.00000 -0.00055 -0.00045 1.97796 A9 2.25691 -0.01370 0.00000 -0.00470 -0.00492 2.25199 A10 2.39296 0.00134 0.00000 -0.00629 -0.00656 2.38640 A11 1.74552 -0.00545 0.00000 -0.00180 -0.00167 1.74385 A12 1.97301 0.00436 0.00000 -0.00136 -0.00143 1.97158 A13 0.96698 -0.01021 0.00000 0.02375 0.02396 0.99095 A14 1.74552 -0.00545 0.00000 -0.00180 -0.00167 1.74385 A15 2.39296 0.00134 0.00000 -0.00629 -0.00656 2.38640 A16 2.25691 -0.01370 0.00000 -0.00470 -0.00492 2.25199 A17 1.97842 0.01252 0.00000 -0.00055 -0.00045 1.97796 A18 1.97301 0.00436 0.00000 -0.00136 -0.00143 1.97158 A19 2.14639 0.02737 0.00000 0.00178 0.00189 2.14828 A20 2.06699 -0.01387 0.00000 -0.00172 -0.00178 2.06521 A21 2.06792 -0.01366 0.00000 -0.00021 -0.00026 2.06766 A22 2.25843 -0.01370 0.00000 -0.00238 -0.00260 2.25582 A23 1.98240 0.01216 0.00000 0.00576 0.00569 1.98810 A24 1.97661 0.00437 0.00000 0.00418 0.00419 1.98080 A25 0.93483 -0.00988 0.00000 -0.02597 -0.02564 0.90919 A26 2.39999 0.00030 0.00000 0.00451 0.00432 2.40431 A27 1.74610 -0.00474 0.00000 -0.00106 -0.00107 1.74503 A28 0.93483 -0.00988 0.00000 -0.02597 -0.02564 0.90919 A29 1.74610 -0.00474 0.00000 -0.00106 -0.00107 1.74503 A30 2.39999 0.00030 0.00000 0.00451 0.00432 2.40431 D1 -2.77394 -0.01153 0.00000 -0.02468 -0.02453 -2.79847 D2 0.43473 -0.00830 0.00000 -0.02186 -0.02177 0.41297 D3 -0.04520 -0.00098 0.00000 -0.00068 -0.00074 -0.04594 D4 -3.11972 0.00225 0.00000 0.00214 0.00203 -3.11769 D5 -1.22521 0.00757 0.00000 -0.01962 -0.01964 -1.24485 D6 2.75084 0.01226 0.00000 -0.01126 -0.01139 2.73945 D7 0.04943 0.00117 0.00000 0.00738 0.00732 0.05675 D8 1.84934 0.00435 0.00000 -0.02238 -0.02234 1.82700 D9 -0.45780 0.00903 0.00000 -0.01403 -0.01409 -0.47189 D10 3.12397 -0.00205 0.00000 0.00461 0.00462 3.12859 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.85029 -0.00946 0.00000 -0.01341 -0.01333 -0.86362 D13 1.60568 -0.00830 0.00000 -0.02983 -0.02977 1.57591 D14 -1.60568 0.00830 0.00000 0.02983 0.02977 -1.57591 D15 0.68562 -0.00115 0.00000 0.01642 0.01644 0.70206 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.85029 0.00946 0.00000 0.01341 0.01333 0.86362 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.68562 0.00115 0.00000 -0.01642 -0.01644 -0.70206 D20 1.22521 -0.00757 0.00000 0.01962 0.01964 1.24485 D21 -1.84934 -0.00435 0.00000 0.02238 0.02234 -1.82700 D22 -0.04943 -0.00117 0.00000 -0.00738 -0.00732 -0.05675 D23 -3.12397 0.00205 0.00000 -0.00461 -0.00462 -3.12859 D24 -2.75084 -0.01226 0.00000 0.01126 0.01139 -2.73945 D25 0.45780 -0.00903 0.00000 0.01403 0.01409 0.47189 D26 0.04520 0.00098 0.00000 0.00068 0.00074 0.04594 D27 2.77394 0.01153 0.00000 0.02468 0.02453 2.79847 D28 3.11972 -0.00225 0.00000 -0.00214 -0.00203 3.11769 D29 -0.43473 0.00830 0.00000 0.02186 0.02177 -0.41297 D30 1.19367 -0.00545 0.00000 -0.02910 -0.02903 1.16463 D31 -1.88085 -0.00221 0.00000 -0.02627 -0.02627 -1.90712 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 0.83596 0.00982 0.00000 -0.00889 -0.00906 0.82691 D34 -1.64059 0.00898 0.00000 -0.02371 -0.02373 -1.66432 D35 1.64059 -0.00898 0.00000 0.02371 0.02373 1.66432 D36 -0.66504 0.00083 0.00000 0.01482 0.01467 -0.65037 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.83596 -0.00982 0.00000 0.00889 0.00906 -0.82691 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.66504 -0.00083 0.00000 -0.01482 -0.01467 0.65037 D41 -1.19367 0.00545 0.00000 0.02910 0.02903 -1.16463 D42 1.88085 0.00221 0.00000 0.02627 0.02627 1.90712 Item Value Threshold Converged? Maximum Force 0.027375 0.000450 NO RMS Force 0.010039 0.000300 NO Maximum Displacement 0.111643 0.001800 NO RMS Displacement 0.040843 0.001200 NO Predicted change in Energy=-8.832944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924967 0.195443 -0.240240 2 6 0 -1.263440 -0.457565 0.768865 3 6 0 -0.473433 0.197984 1.707766 4 6 0 0.473433 -0.197984 -1.707766 5 6 0 1.263440 0.457565 -0.768865 6 6 0 1.924967 -0.195443 0.240240 7 1 0 -2.746317 -0.376109 -0.672243 8 1 0 -1.307097 -1.544216 0.799374 9 1 0 1.307097 1.544216 -0.799374 10 1 0 1.981685 -1.261699 0.448951 11 1 0 2.746317 0.376109 0.672243 12 1 0 -1.981685 1.261699 -0.448951 13 1 0 -0.351203 -0.361919 2.635916 14 1 0 -0.295859 1.265184 1.829002 15 1 0 0.295859 -1.265184 -1.829002 16 1 0 0.351203 0.361919 -2.635916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371981 0.000000 3 C 2.429339 1.391183 0.000000 4 C 2.839144 3.036085 3.566400 0.000000 5 C 3.242543 3.096320 3.036085 1.391183 0.000000 6 C 3.899441 3.242543 2.839144 2.429339 1.371981 7 H 1.089915 2.069385 3.340663 3.386861 4.096644 8 H 2.118720 1.087955 2.134346 3.356841 3.615821 9 H 3.546555 3.615821 3.356841 2.134346 1.087955 10 H 4.226130 3.358543 3.121361 2.838616 2.225943 11 H 4.762998 4.096644 3.386861 3.340663 2.069385 12 H 1.087970 2.225943 2.838616 3.121361 3.358543 13 H 3.325607 2.080193 1.090823 4.424305 3.856314 14 H 2.842552 2.242314 1.088645 3.904024 3.135693 15 H 3.096718 3.135693 3.904024 1.088645 2.242314 16 H 3.308765 3.856314 4.424305 1.090823 2.080193 6 7 8 9 10 6 C 0.000000 7 H 4.762998 0.000000 8 H 3.546555 2.366746 0.000000 9 H 2.118720 4.487089 4.350680 0.000000 10 H 1.087970 4.939165 3.319443 3.144287 0.000000 11 H 1.089915 5.704603 4.487089 2.366746 1.821245 12 H 4.226130 1.821245 3.144287 3.319443 4.783520 13 H 3.308765 4.084200 2.384208 4.264332 3.321865 14 H 3.096718 3.867145 3.158396 3.091227 3.671088 15 H 2.842552 3.373927 3.091227 3.158396 2.833918 16 H 3.325607 3.741032 4.264332 2.384208 3.848508 11 12 13 14 15 11 H 0.000000 12 H 4.939165 0.000000 13 H 3.741032 3.848508 0.000000 14 H 3.373927 2.833918 1.817041 0.000000 15 H 3.867145 3.671088 4.601095 4.487080 0.000000 16 H 4.084200 3.321865 5.367451 4.601095 1.817041 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924967 0.195443 -0.240240 2 6 0 -1.263440 -0.457565 0.768865 3 6 0 -0.473433 0.197984 1.707766 4 6 0 0.473433 -0.197984 -1.707766 5 6 0 1.263440 0.457565 -0.768865 6 6 0 1.924967 -0.195443 0.240240 7 1 0 -2.746317 -0.376109 -0.672243 8 1 0 -1.307097 -1.544216 0.799374 9 1 0 1.307097 1.544216 -0.799374 10 1 0 1.981685 -1.261699 0.448951 11 1 0 2.746317 0.376109 0.672243 12 1 0 -1.981685 1.261699 -0.448951 13 1 0 -0.351203 -0.361919 2.635916 14 1 0 -0.295859 1.265184 1.829002 15 1 0 0.295859 -1.265184 -1.829002 16 1 0 0.351203 0.361919 -2.635916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4851011 2.6170762 1.8814046 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7243780552 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.533145546 A.U. after 10 cycles Convg = 0.4594D-08 -V/T = 2.0039 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005613722 -0.018678720 -0.023751599 2 6 0.011483769 0.035949127 0.009748624 3 6 0.011178370 -0.024915131 0.014920373 4 6 -0.011178370 0.024915131 -0.014920373 5 6 -0.011483769 -0.035949127 -0.009748624 6 6 0.005613722 0.018678720 0.023751599 7 1 0.013245428 0.005733695 -0.011491706 8 1 -0.007559389 0.011461878 0.006127569 9 1 0.007559389 -0.011461878 -0.006127569 10 1 -0.008474879 0.011000328 -0.013592977 11 1 -0.013245428 -0.005733695 0.011491706 12 1 0.008474879 -0.011000328 0.013592977 13 1 0.014582504 0.005116195 -0.009382077 14 1 -0.010307606 -0.011224975 -0.013023282 15 1 0.010307606 0.011224975 0.013023282 16 1 -0.014582504 -0.005116195 0.009382077 ------------------------------------------------------------------- Cartesian Forces: Max 0.035949127 RMS 0.014584351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028260545 RMS 0.009923174 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.01906 0.00551 0.01038 0.00497 0.01998 Eigenvalues --- 0.02054 0.02273 0.02326 0.02355 0.02407 Eigenvalues --- 0.02842 0.03211 0.03361 0.03532 0.06786 Eigenvalues --- 0.06931 0.10006 0.10187 0.10710 0.10733 Eigenvalues --- 0.11443 0.12225 0.13381 0.13627 0.15952 Eigenvalues --- 0.15962 0.16895 0.21693 0.34407 0.34435 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34469 0.34598 0.34622 0.43606 0.46143 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.03681 -0.00166 -0.00111 0.03747 0.00015 R6 R7 R8 R9 R10 1 -0.64256 0.00188 0.00148 0.03747 0.00148 R11 R12 R13 R14 R15 1 0.00188 -0.03681 0.00015 -0.00111 -0.00166 R16 A1 A2 A3 A4 1 0.64490 0.00992 0.00103 0.00963 -0.00519 A5 A6 A7 A8 A9 1 0.00463 0.00069 0.08818 -0.01041 -0.00674 A10 A11 A12 A13 A14 1 -0.02158 -0.00049 -0.00976 0.08818 -0.00049 A15 A16 A17 A18 A19 1 -0.02158 -0.00674 -0.01041 -0.00976 -0.00519 A20 A21 A22 A23 A24 1 0.00069 0.00463 0.00103 0.00992 0.00963 A25 A26 A27 A28 A29 1 -0.07952 0.01590 0.00142 -0.07952 0.00142 A30 D1 D2 D3 D4 1 0.01590 -0.05646 -0.05869 0.01178 0.00955 D5 D6 D7 D8 D9 1 -0.08553 -0.06433 0.00988 -0.08315 -0.06195 D10 D11 D12 D13 D14 1 0.01226 0.00000 -0.03710 -0.09154 0.09154 D15 D16 D17 D18 D19 1 0.05445 0.00000 0.03710 0.00000 -0.05445 D20 D21 D22 D23 D24 1 0.08553 0.08315 -0.00988 -0.01226 0.06433 D25 D26 D27 D28 D29 1 0.06195 -0.01178 0.05646 -0.00955 0.05869 D30 D31 D32 D33 D34 1 -0.07969 -0.08192 0.00000 -0.03808 -0.09067 D35 D36 D37 D38 D39 1 0.09067 0.05258 0.00000 0.03808 0.00000 D40 D41 D42 1 -0.05258 0.07969 0.08192 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03681 -0.03681 -0.01024 0.01906 2 R2 0.00166 -0.00166 -0.01874 0.00551 3 R3 0.00111 -0.00111 0.00000 0.01038 4 R4 -0.03747 0.03747 0.00000 0.00497 5 R5 -0.00015 0.00015 0.00000 0.01998 6 R6 0.64256 -0.64256 -0.00541 0.02054 7 R7 -0.00188 0.00188 0.00000 0.02273 8 R8 -0.00148 0.00148 0.00375 0.02326 9 R9 -0.03747 0.03747 0.00000 0.02355 10 R10 -0.00148 0.00148 0.00751 0.02407 11 R11 -0.00188 0.00188 -0.00794 0.02842 12 R12 0.03681 -0.03681 0.00000 0.03211 13 R13 -0.00015 0.00015 0.00284 0.03361 14 R14 0.00111 -0.00111 0.00000 0.03532 15 R15 0.00166 -0.00166 0.00000 0.06786 16 R16 -0.64490 0.64490 -0.01192 0.06931 17 A1 -0.00992 0.00992 -0.00260 0.10006 18 A2 -0.00103 0.00103 0.00000 0.10187 19 A3 -0.00963 0.00963 -0.00337 0.10710 20 A4 0.00519 -0.00519 0.00000 0.10733 21 A5 -0.00463 0.00463 0.00000 0.11443 22 A6 -0.00069 0.00069 0.00303 0.12225 23 A7 -0.08818 0.08818 -0.01722 0.13381 24 A8 0.01041 -0.01041 0.00000 0.13627 25 A9 0.00674 -0.00674 0.00000 0.15952 26 A10 0.02158 -0.02158 -0.00015 0.15962 27 A11 0.00049 -0.00049 0.00000 0.16895 28 A12 0.00976 -0.00976 0.02655 0.21693 29 A13 -0.08818 0.08818 -0.01191 0.34407 30 A14 0.00049 -0.00049 -0.00038 0.34435 31 A15 0.02158 -0.02158 0.00000 0.34436 32 A16 0.00674 -0.00674 0.00000 0.34436 33 A17 0.01041 -0.01041 0.00025 0.34440 34 A18 0.00976 -0.00976 0.00000 0.34440 35 A19 0.00519 -0.00519 0.00000 0.34440 36 A20 -0.00069 0.00069 -0.00981 0.34469 37 A21 -0.00463 0.00463 0.00000 0.34598 38 A22 -0.00103 0.00103 -0.00994 0.34622 39 A23 -0.00992 0.00992 0.00745 0.43606 40 A24 -0.00963 0.00963 0.00742 0.46143 41 A25 0.07952 -0.07952 0.00000 0.49083 42 A26 -0.01590 0.01590 0.00000 0.49083 43 A27 -0.00142 0.00142 0.000001000.00000 44 A28 0.07952 -0.07952 0.000001000.00000 45 A29 -0.00142 0.00142 0.000001000.00000 46 A30 -0.01590 0.01590 0.000001000.00000 47 D1 0.05646 -0.05646 0.000001000.00000 48 D2 0.05869 -0.05869 0.000001000.00000 49 D3 -0.01178 0.01178 0.000001000.00000 50 D4 -0.00955 0.00955 0.000001000.00000 51 D5 0.08553 -0.08553 0.000001000.00000 52 D6 0.06433 -0.06433 0.000001000.00000 53 D7 -0.00988 0.00988 0.000001000.00000 54 D8 0.08315 -0.08315 0.000001000.00000 55 D9 0.06195 -0.06195 0.000001000.00000 56 D10 -0.01226 0.01226 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03710 -0.03710 0.000001000.00000 59 D13 0.09154 -0.09154 0.000001000.00000 60 D14 -0.09154 0.09154 0.000001000.00000 61 D15 -0.05445 0.05445 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03710 0.03710 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05445 -0.05445 0.000001000.00000 66 D20 -0.08553 0.08553 0.000001000.00000 67 D21 -0.08315 0.08315 0.000001000.00000 68 D22 0.00988 -0.00988 0.000001000.00000 69 D23 0.01226 -0.01226 0.000001000.00000 70 D24 -0.06433 0.06433 0.000001000.00000 71 D25 -0.06195 0.06195 0.000001000.00000 72 D26 0.01178 -0.01178 0.000001000.00000 73 D27 -0.05646 0.05646 0.000001000.00000 74 D28 0.00955 -0.00955 0.000001000.00000 75 D29 -0.05869 0.05869 0.000001000.00000 76 D30 0.07969 -0.07969 0.000001000.00000 77 D31 0.08192 -0.08192 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03808 -0.03808 0.000001000.00000 80 D34 0.09067 -0.09067 0.000001000.00000 81 D35 -0.09067 0.09067 0.000001000.00000 82 D36 -0.05258 0.05258 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03808 0.03808 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05258 -0.05258 0.000001000.00000 87 D41 -0.07969 0.07969 0.000001000.00000 88 D42 -0.08192 0.08192 0.000001000.00000 RFO step: Lambda0=2.351862584D-02 Lambda=-2.33771461D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.124 Iteration 1 RMS(Cart)= 0.03720947 RMS(Int)= 0.00379177 Iteration 2 RMS(Cart)= 0.00561547 RMS(Int)= 0.00012089 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00012084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59267 0.01448 0.00000 -0.00945 -0.00934 2.58333 R2 2.05964 -0.00843 0.00000 -0.00230 -0.00230 2.05734 R3 2.05596 -0.01383 0.00000 -0.00248 -0.00248 2.05349 R4 2.62896 -0.00025 0.00000 0.00997 0.01001 2.63896 R5 2.05594 -0.01097 0.00000 -0.00145 -0.00145 2.05448 R6 6.73952 -0.01995 0.00000 -0.23692 -0.23706 6.50246 R7 2.06136 -0.00897 0.00000 -0.00136 -0.00136 2.06000 R8 2.05724 -0.01414 0.00000 -0.00174 -0.00174 2.05550 R9 2.62896 -0.00025 0.00000 0.00997 0.01001 2.63896 R10 2.05724 -0.01414 0.00000 -0.00174 -0.00174 2.05550 R11 2.06136 -0.00897 0.00000 -0.00136 -0.00136 2.06000 R12 2.59267 0.01448 0.00000 -0.00945 -0.00934 2.58333 R13 2.05594 -0.01097 0.00000 -0.00145 -0.00145 2.05448 R14 2.05596 -0.01383 0.00000 -0.00248 -0.00248 2.05349 R15 2.05964 -0.00843 0.00000 -0.00230 -0.00230 2.05734 R16 7.36888 -0.02826 0.00000 0.13302 0.13305 7.50192 A1 1.98810 0.01158 0.00000 0.00878 0.00865 1.99675 A2 2.25582 -0.01337 0.00000 -0.00629 -0.00651 2.24931 A3 1.98080 0.00429 0.00000 0.00526 0.00529 1.98609 A4 2.14828 0.02628 0.00000 0.00388 0.00396 2.15224 A5 2.06766 -0.01297 0.00000 -0.00105 -0.00109 2.06656 A6 2.06521 -0.01347 0.00000 -0.00315 -0.00320 2.06201 A7 0.99095 -0.01027 0.00000 0.02181 0.02191 1.01286 A8 1.97796 0.01251 0.00000 0.00283 0.00303 1.98099 A9 2.25199 -0.01339 0.00000 -0.00873 -0.00892 2.24307 A10 2.38640 0.00228 0.00000 -0.00714 -0.00742 2.37898 A11 1.74385 -0.00597 0.00000 -0.00314 -0.00295 1.74089 A12 1.97158 0.00424 0.00000 0.00000 -0.00011 1.97147 A13 0.99095 -0.01027 0.00000 0.02181 0.02191 1.01286 A14 1.74385 -0.00597 0.00000 -0.00314 -0.00295 1.74089 A15 2.38640 0.00228 0.00000 -0.00714 -0.00742 2.37898 A16 2.25199 -0.01339 0.00000 -0.00873 -0.00892 2.24307 A17 1.97796 0.01251 0.00000 0.00283 0.00303 1.98099 A18 1.97158 0.00424 0.00000 0.00000 -0.00011 1.97147 A19 2.14828 0.02628 0.00000 0.00388 0.00396 2.15224 A20 2.06521 -0.01347 0.00000 -0.00315 -0.00320 2.06201 A21 2.06766 -0.01297 0.00000 -0.00105 -0.00109 2.06656 A22 2.25582 -0.01337 0.00000 -0.00629 -0.00651 2.24931 A23 1.98810 0.01158 0.00000 0.00878 0.00865 1.99675 A24 1.98080 0.00429 0.00000 0.00526 0.00529 1.98609 A25 0.90919 -0.00939 0.00000 -0.02589 -0.02556 0.88363 A26 2.40431 -0.00038 0.00000 0.00321 0.00309 2.40739 A27 1.74503 -0.00418 0.00000 -0.00285 -0.00292 1.74210 A28 0.90919 -0.00939 0.00000 -0.02589 -0.02556 0.88363 A29 1.74503 -0.00418 0.00000 -0.00285 -0.00292 1.74210 A30 2.40431 -0.00038 0.00000 0.00321 0.00309 2.40739 D1 -2.79847 -0.01069 0.00000 -0.03133 -0.03120 -2.82967 D2 0.41297 -0.00752 0.00000 -0.02568 -0.02559 0.38738 D3 -0.04594 -0.00087 0.00000 -0.00485 -0.00497 -0.05090 D4 -3.11769 0.00230 0.00000 0.00080 0.00064 -3.11705 D5 -1.24485 0.00913 0.00000 -0.01381 -0.01378 -1.25862 D6 2.73945 0.01250 0.00000 -0.00374 -0.00383 2.73562 D7 0.05675 0.00135 0.00000 0.01141 0.01130 0.06805 D8 1.82700 0.00598 0.00000 -0.01937 -0.01929 1.80770 D9 -0.47189 0.00935 0.00000 -0.00930 -0.00934 -0.48124 D10 3.12859 -0.00180 0.00000 0.00585 0.00578 3.13437 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.86362 -0.00896 0.00000 -0.01578 -0.01574 -0.87935 D13 1.57591 -0.00758 0.00000 -0.03250 -0.03241 1.54351 D14 -1.57591 0.00758 0.00000 0.03250 0.03241 -1.54351 D15 0.70206 -0.00138 0.00000 0.01672 0.01667 0.71873 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.86362 0.00896 0.00000 0.01578 0.01574 0.87935 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.70206 0.00138 0.00000 -0.01672 -0.01667 -0.71873 D20 1.24485 -0.00913 0.00000 0.01381 0.01378 1.25862 D21 -1.82700 -0.00598 0.00000 0.01937 0.01929 -1.80770 D22 -0.05675 -0.00135 0.00000 -0.01141 -0.01130 -0.06805 D23 -3.12859 0.00180 0.00000 -0.00585 -0.00578 -3.13437 D24 -2.73945 -0.01250 0.00000 0.00374 0.00383 -2.73562 D25 0.47189 -0.00935 0.00000 0.00930 0.00934 0.48124 D26 0.04594 0.00087 0.00000 0.00485 0.00497 0.05090 D27 2.79847 0.01069 0.00000 0.03133 0.03120 2.82967 D28 3.11769 -0.00230 0.00000 -0.00080 -0.00064 3.11705 D29 -0.41297 0.00752 0.00000 0.02568 0.02559 -0.38738 D30 1.16463 -0.00378 0.00000 -0.03278 -0.03271 1.13193 D31 -1.90712 -0.00061 0.00000 -0.02713 -0.02710 -1.93421 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.82691 0.00988 0.00000 -0.00639 -0.00660 0.82030 D34 -1.66432 0.00931 0.00000 -0.01817 -0.01819 -1.68250 D35 1.66432 -0.00931 0.00000 0.01817 0.01819 1.68250 D36 -0.65037 0.00057 0.00000 0.01178 0.01158 -0.63879 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.82691 -0.00988 0.00000 0.00639 0.00660 -0.82030 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.65037 -0.00057 0.00000 -0.01178 -0.01158 0.63879 D41 -1.16463 0.00378 0.00000 0.03278 0.03271 -1.13193 D42 1.90712 0.00061 0.00000 0.02713 0.02710 1.93421 Item Value Threshold Converged? Maximum Force 0.028261 0.000450 NO RMS Force 0.009923 0.000300 NO Maximum Displacement 0.122693 0.001800 NO RMS Displacement 0.041733 0.001200 NO Predicted change in Energy=-1.985974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958814 0.194500 -0.255225 2 6 0 -1.273389 -0.456882 0.732037 3 6 0 -0.446846 0.194505 1.650011 4 6 0 0.446846 -0.194505 -1.650011 5 6 0 1.273389 0.456882 -0.732037 6 6 0 1.958814 -0.194500 0.255225 7 1 0 -2.778410 -0.377711 -0.686615 8 1 0 -1.319148 -1.542646 0.763559 9 1 0 1.319148 1.542646 -0.763559 10 1 0 2.014285 -1.260698 0.457637 11 1 0 2.778410 0.377711 0.686615 12 1 0 -2.014285 1.260698 -0.457637 13 1 0 -0.302881 -0.361724 2.576405 14 1 0 -0.270071 1.261691 1.764076 15 1 0 0.270071 -1.261691 -1.764076 16 1 0 0.302881 0.361724 -2.576405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367038 0.000000 3 C 2.432277 1.396479 0.000000 4 C 2.807838 2.949950 3.440953 0.000000 5 C 3.277701 3.076451 2.949950 1.396479 0.000000 6 C 3.969847 3.277701 2.807838 2.432277 1.367038 7 H 1.088697 2.069767 3.350141 3.371049 4.137110 8 H 2.113000 1.087185 2.136446 3.280478 3.599467 9 H 3.580633 3.599467 3.280478 2.136446 1.087185 10 H 4.290838 3.395617 3.097828 2.834751 2.216830 11 H 4.833417 4.137110 3.371049 3.350141 2.069767 12 H 1.086658 2.216830 2.834751 3.097828 3.395617 13 H 3.327105 2.086296 1.090103 4.295655 3.755068 14 H 2.840479 2.241705 1.087725 3.780273 3.043118 15 H 3.060237 3.043118 3.780273 1.087725 2.241705 16 H 3.245167 3.755068 4.295655 1.090103 2.086296 6 7 8 9 10 6 C 0.000000 7 H 4.833417 0.000000 8 H 3.580633 2.364218 0.000000 9 H 2.113000 4.525889 4.337248 0.000000 10 H 1.086658 5.005887 3.359294 3.135805 0.000000 11 H 1.088697 5.773619 4.525889 2.364218 1.822280 12 H 4.290838 1.822280 3.135805 3.359294 4.839891 13 H 3.245167 4.095828 2.390353 4.172884 3.265975 14 H 3.060237 3.871084 3.156882 2.998915 3.645204 15 H 2.840479 3.351952 2.998915 3.156882 2.824587 16 H 3.327105 3.689502 4.172884 2.390353 3.842729 11 12 13 14 15 11 H 0.000000 12 H 5.005887 0.000000 13 H 3.689502 3.842729 0.000000 14 H 3.351952 2.824587 1.815608 0.000000 15 H 3.871084 3.645204 4.469675 4.371163 0.000000 16 H 4.095828 3.265975 5.238491 4.469675 1.815608 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958814 0.194500 -0.255225 2 6 0 -1.273389 -0.456882 0.732037 3 6 0 -0.446846 0.194505 1.650011 4 6 0 0.446846 -0.194505 -1.650011 5 6 0 1.273389 0.456882 -0.732037 6 6 0 1.958814 -0.194500 0.255225 7 1 0 -2.778410 -0.377711 -0.686615 8 1 0 -1.319148 -1.542646 0.763559 9 1 0 1.319148 1.542646 -0.763559 10 1 0 2.014285 -1.260698 0.457637 11 1 0 2.778410 0.377711 0.686615 12 1 0 -2.014285 1.260698 -0.457637 13 1 0 -0.302881 -0.361724 2.576405 14 1 0 -0.270071 1.261691 1.764076 15 1 0 0.270071 -1.261691 -1.764076 16 1 0 0.302881 0.361724 -2.576405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5810017 2.6309516 1.9039456 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5508510926 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.535038683 A.U. after 10 cycles Convg = 0.3183D-08 -V/T = 2.0038 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003364604 -0.016186203 -0.024958875 2 6 0.016021785 0.033918575 0.016589613 3 6 0.008000472 -0.025832746 0.015025883 4 6 -0.008000472 0.025832746 -0.015025883 5 6 -0.016021785 -0.033918575 -0.016589613 6 6 0.003364604 0.016186203 0.024958875 7 1 0.012361567 0.005644292 -0.011189479 8 1 -0.007085808 0.010762610 0.006322528 9 1 0.007085808 -0.010762610 -0.006322528 10 1 -0.007996255 0.010271008 -0.012712452 11 1 -0.012361567 -0.005644292 0.011189479 12 1 0.007996255 -0.010271008 0.012712452 13 1 0.013228717 0.004757717 -0.009395953 14 1 -0.010184066 -0.010606241 -0.012253390 15 1 0.010184066 0.010606241 0.012253390 16 1 -0.013228717 -0.004757717 0.009395953 ------------------------------------------------------------------- Cartesian Forces: Max 0.033918575 RMS 0.014484125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029983757 RMS 0.009645930 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 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.02008 0.00702 0.01034 0.01937 0.01996 Eigenvalues --- 0.00500 0.02325 0.02355 0.02366 0.02504 Eigenvalues --- 0.02790 0.03112 0.03409 0.03615 0.06771 Eigenvalues --- 0.06941 0.09821 0.10230 0.10704 0.10864 Eigenvalues --- 0.11437 0.12198 0.13454 0.13701 0.15946 Eigenvalues --- 0.15958 0.16948 0.21620 0.34407 0.34435 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34471 0.34598 0.34623 0.43451 0.46197 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.03619 -0.00153 -0.00093 0.03720 0.00028 R6 R7 R8 R9 R10 1 -0.63976 0.00200 0.00166 0.03720 0.00166 R11 R12 R13 R14 R15 1 0.00200 -0.03619 0.00028 -0.00093 -0.00153 R16 A1 A2 A3 A4 1 0.64679 0.00908 -0.00040 0.00983 -0.00819 A5 A6 A7 A8 A9 1 0.00605 0.00237 0.09076 -0.01032 -0.00816 A10 A11 A12 A13 A14 1 -0.02403 0.00079 -0.01020 0.09076 0.00079 A15 A16 A17 A18 A19 1 -0.02403 -0.00816 -0.01032 -0.01020 -0.00819 A20 A21 A22 A23 A24 1 0.00237 0.00605 -0.00040 0.00908 0.00983 A25 A26 A27 A28 A29 1 -0.07663 0.01506 0.00095 -0.07663 0.00095 A30 D1 D2 D3 D4 1 0.01506 -0.05374 -0.05754 0.01215 0.00835 D5 D6 D7 D8 D9 1 -0.08804 -0.06725 0.00860 -0.08410 -0.06331 D10 D11 D12 D13 D14 1 0.01254 0.00000 -0.03709 -0.09165 0.09165 D15 D16 D17 D18 D19 1 0.05456 0.00000 0.03709 0.00000 -0.05456 D20 D21 D22 D23 D24 1 0.08804 0.08410 -0.00860 -0.01254 0.06725 D25 D26 D27 D28 D29 1 0.06331 -0.01215 0.05374 -0.00835 0.05754 D30 D31 D32 D33 D34 1 -0.07811 -0.08192 0.00000 -0.03904 -0.09073 D35 D36 D37 D38 D39 1 0.09073 0.05169 0.00000 0.03904 0.00000 D40 D41 D42 1 -0.05169 0.07811 0.08192 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03619 -0.03619 -0.01703 0.02008 2 R2 0.00153 -0.00153 -0.01744 0.00702 3 R3 0.00093 -0.00093 0.00000 0.01034 4 R4 -0.03720 0.03720 0.00000 0.01937 5 R5 -0.00028 0.00028 -0.00539 0.01996 6 R6 0.63976 -0.63976 0.00000 0.00500 7 R7 -0.00200 0.00200 -0.00423 0.02325 8 R8 -0.00166 0.00166 0.00000 0.02355 9 R9 -0.03720 0.03720 0.00000 0.02366 10 R10 -0.00166 0.00166 0.00712 0.02504 11 R11 -0.00200 0.00200 -0.00704 0.02790 12 R12 0.03619 -0.03619 0.00000 0.03112 13 R13 -0.00028 0.00028 0.00352 0.03409 14 R14 0.00093 -0.00093 0.00000 0.03615 15 R15 0.00153 -0.00153 0.00000 0.06771 16 R16 -0.64679 0.64679 -0.01109 0.06941 17 A1 -0.00908 0.00908 -0.00270 0.09821 18 A2 0.00040 -0.00040 0.00000 0.10230 19 A3 -0.00983 0.00983 0.00000 0.10704 20 A4 0.00819 -0.00819 -0.00304 0.10864 21 A5 -0.00605 0.00605 0.00000 0.11437 22 A6 -0.00237 0.00237 -0.00436 0.12198 23 A7 -0.09076 0.09076 -0.01634 0.13454 24 A8 0.01032 -0.01032 0.00000 0.13701 25 A9 0.00816 -0.00816 0.00000 0.15946 26 A10 0.02403 -0.02403 -0.00029 0.15958 27 A11 -0.00079 0.00079 0.00000 0.16948 28 A12 0.01020 -0.01020 0.02485 0.21620 29 A13 -0.09076 0.09076 -0.01122 0.34407 30 A14 -0.00079 0.00079 -0.00051 0.34435 31 A15 0.02403 -0.02403 0.00000 0.34436 32 A16 0.00816 -0.00816 0.00000 0.34436 33 A17 0.01032 -0.01032 0.00036 0.34440 34 A18 0.01020 -0.01020 0.00000 0.34440 35 A19 0.00819 -0.00819 0.00000 0.34440 36 A20 -0.00237 0.00237 -0.00915 0.34471 37 A21 -0.00605 0.00605 0.00000 0.34598 38 A22 0.00040 -0.00040 -0.00938 0.34623 39 A23 -0.00908 0.00908 0.00636 0.43451 40 A24 -0.00983 0.00983 0.01137 0.46197 41 A25 0.07663 -0.07663 0.00000 0.49083 42 A26 -0.01506 0.01506 0.00000 0.49083 43 A27 -0.00095 0.00095 0.000001000.00000 44 A28 0.07663 -0.07663 0.000001000.00000 45 A29 -0.00095 0.00095 0.000001000.00000 46 A30 -0.01506 0.01506 0.000001000.00000 47 D1 0.05374 -0.05374 0.000001000.00000 48 D2 0.05754 -0.05754 0.000001000.00000 49 D3 -0.01215 0.01215 0.000001000.00000 50 D4 -0.00835 0.00835 0.000001000.00000 51 D5 0.08804 -0.08804 0.000001000.00000 52 D6 0.06725 -0.06725 0.000001000.00000 53 D7 -0.00860 0.00860 0.000001000.00000 54 D8 0.08410 -0.08410 0.000001000.00000 55 D9 0.06331 -0.06331 0.000001000.00000 56 D10 -0.01254 0.01254 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03709 -0.03709 0.000001000.00000 59 D13 0.09165 -0.09165 0.000001000.00000 60 D14 -0.09165 0.09165 0.000001000.00000 61 D15 -0.05456 0.05456 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03709 0.03709 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05456 -0.05456 0.000001000.00000 66 D20 -0.08804 0.08804 0.000001000.00000 67 D21 -0.08410 0.08410 0.000001000.00000 68 D22 0.00860 -0.00860 0.000001000.00000 69 D23 0.01254 -0.01254 0.000001000.00000 70 D24 -0.06725 0.06725 0.000001000.00000 71 D25 -0.06331 0.06331 0.000001000.00000 72 D26 0.01215 -0.01215 0.000001000.00000 73 D27 -0.05374 0.05374 0.000001000.00000 74 D28 0.00835 -0.00835 0.000001000.00000 75 D29 -0.05754 0.05754 0.000001000.00000 76 D30 0.07811 -0.07811 0.000001000.00000 77 D31 0.08192 -0.08192 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03904 -0.03904 0.000001000.00000 80 D34 0.09073 -0.09073 0.000001000.00000 81 D35 -0.09073 0.09073 0.000001000.00000 82 D36 -0.05169 0.05169 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03904 0.03904 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05169 -0.05169 0.000001000.00000 87 D41 -0.07811 0.07811 0.000001000.00000 88 D42 -0.08192 0.08192 0.000001000.00000 RFO step: Lambda0=2.980306790D-02 Lambda=-2.12793913D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.159 Iteration 1 RMS(Cart)= 0.03640127 RMS(Int)= 0.00445609 Iteration 2 RMS(Cart)= 0.00664404 RMS(Int)= 0.00012390 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00012380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58333 0.01806 0.00000 -0.00808 -0.00798 2.57535 R2 2.05734 -0.00784 0.00000 -0.00263 -0.00263 2.05470 R3 2.05349 -0.01285 0.00000 -0.00281 -0.00281 2.05068 R4 2.63896 -0.00488 0.00000 0.00861 0.00860 2.64756 R5 2.05448 -0.01027 0.00000 -0.00169 -0.00169 2.05279 R6 6.50246 -0.01555 0.00000 -0.24349 -0.24360 6.25886 R7 2.06000 -0.00867 0.00000 -0.00180 -0.00180 2.05820 R8 2.05550 -0.01335 0.00000 -0.00214 -0.00214 2.05337 R9 2.63896 -0.00488 0.00000 0.00861 0.00860 2.64756 R10 2.05550 -0.01335 0.00000 -0.00214 -0.00214 2.05337 R11 2.06000 -0.00867 0.00000 -0.00180 -0.00180 2.05820 R12 2.58333 0.01806 0.00000 -0.00808 -0.00798 2.57535 R13 2.05448 -0.01027 0.00000 -0.00169 -0.00169 2.05279 R14 2.05349 -0.01285 0.00000 -0.00281 -0.00281 2.05068 R15 2.05734 -0.00784 0.00000 -0.00263 -0.00263 2.05470 R16 7.50192 -0.02998 0.00000 0.11869 0.11872 7.62064 A1 1.99675 0.01062 0.00000 0.00940 0.00926 2.00601 A2 2.24931 -0.01268 0.00000 -0.00810 -0.00830 2.24101 A3 1.98609 0.00415 0.00000 0.00593 0.00596 1.99205 A4 2.15224 0.02413 0.00000 0.00391 0.00399 2.15624 A5 2.06656 -0.01185 0.00000 -0.00105 -0.00110 2.06546 A6 2.06201 -0.01243 0.00000 -0.00328 -0.00333 2.05868 A7 1.01286 -0.01003 0.00000 0.02138 0.02144 1.03430 A8 1.98099 0.01211 0.00000 0.00441 0.00463 1.98563 A9 2.24307 -0.01274 0.00000 -0.01078 -0.01097 2.23210 A10 2.37898 0.00330 0.00000 -0.00738 -0.00768 2.37129 A11 1.74089 -0.00644 0.00000 -0.00374 -0.00351 1.73739 A12 1.97147 0.00402 0.00000 0.00048 0.00035 1.97182 A13 1.01286 -0.01003 0.00000 0.02138 0.02144 1.03430 A14 1.74089 -0.00644 0.00000 -0.00374 -0.00351 1.73739 A15 2.37898 0.00330 0.00000 -0.00738 -0.00768 2.37129 A16 2.24307 -0.01274 0.00000 -0.01078 -0.01097 2.23210 A17 1.98099 0.01211 0.00000 0.00441 0.00463 1.98563 A18 1.97147 0.00402 0.00000 0.00048 0.00035 1.97182 A19 2.15224 0.02413 0.00000 0.00391 0.00399 2.15624 A20 2.06201 -0.01243 0.00000 -0.00328 -0.00333 2.05868 A21 2.06656 -0.01185 0.00000 -0.00105 -0.00110 2.06546 A22 2.24931 -0.01268 0.00000 -0.00810 -0.00830 2.24101 A23 1.99675 0.01062 0.00000 0.00940 0.00926 2.00601 A24 1.98609 0.00415 0.00000 0.00593 0.00596 1.99205 A25 0.88363 -0.00853 0.00000 -0.02482 -0.02451 0.85911 A26 2.40739 -0.00095 0.00000 0.00259 0.00252 2.40991 A27 1.74210 -0.00367 0.00000 -0.00390 -0.00401 1.73809 A28 0.88363 -0.00853 0.00000 -0.02482 -0.02451 0.85911 A29 1.74210 -0.00367 0.00000 -0.00390 -0.00401 1.73809 A30 2.40739 -0.00095 0.00000 0.00259 0.00252 2.40991 D1 -2.82967 -0.00965 0.00000 -0.03396 -0.03385 -2.86351 D2 0.38738 -0.00659 0.00000 -0.02712 -0.02704 0.36034 D3 -0.05090 -0.00086 0.00000 -0.00736 -0.00750 -0.05841 D4 -3.11705 0.00221 0.00000 -0.00052 -0.00069 -3.11774 D5 -1.25862 0.01051 0.00000 -0.01063 -0.01059 -1.26921 D6 2.73562 0.01237 0.00000 -0.00063 -0.00071 2.73491 D7 0.06805 0.00159 0.00000 0.01358 0.01345 0.08150 D8 1.80770 0.00748 0.00000 -0.01736 -0.01729 1.79042 D9 -0.48124 0.00934 0.00000 -0.00736 -0.00741 -0.48865 D10 3.13437 -0.00145 0.00000 0.00685 0.00675 3.14113 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -0.87935 -0.00822 0.00000 -0.01688 -0.01686 -0.89621 D13 1.54351 -0.00665 0.00000 -0.03332 -0.03323 1.51028 D14 -1.54351 0.00665 0.00000 0.03332 0.03323 -1.51028 D15 0.71873 -0.00157 0.00000 0.01645 0.01637 0.73510 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.87935 0.00822 0.00000 0.01688 0.01686 0.89621 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.71873 0.00157 0.00000 -0.01645 -0.01637 -0.73510 D20 1.25862 -0.01051 0.00000 0.01063 0.01059 1.26921 D21 -1.80770 -0.00748 0.00000 0.01736 0.01729 -1.79042 D22 -0.06805 -0.00159 0.00000 -0.01358 -0.01345 -0.08150 D23 -3.13437 0.00145 0.00000 -0.00685 -0.00675 -3.14113 D24 -2.73562 -0.01237 0.00000 0.00063 0.00071 -2.73491 D25 0.48124 -0.00934 0.00000 0.00736 0.00741 0.48865 D26 0.05090 0.00086 0.00000 0.00736 0.00750 0.05841 D27 2.82967 0.00965 0.00000 0.03396 0.03385 2.86351 D28 3.11705 -0.00221 0.00000 0.00052 0.00069 3.11774 D29 -0.38738 0.00659 0.00000 0.02712 0.02704 -0.36034 D30 1.13193 -0.00223 0.00000 -0.03436 -0.03432 1.09760 D31 -1.93421 0.00084 0.00000 -0.02752 -0.02751 -1.96173 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.82030 0.00968 0.00000 -0.00556 -0.00579 0.81451 D34 -1.68250 0.00940 0.00000 -0.01579 -0.01582 -1.69832 D35 1.68250 -0.00940 0.00000 0.01579 0.01582 1.69832 D36 -0.63879 0.00028 0.00000 0.01023 0.01003 -0.62876 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.82030 -0.00968 0.00000 0.00556 0.00579 -0.81451 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.63879 -0.00028 0.00000 -0.01023 -0.01003 0.62876 D41 -1.13193 0.00223 0.00000 0.03436 0.03432 -1.09760 D42 1.93421 -0.00084 0.00000 0.02752 0.02751 1.96173 Item Value Threshold Converged? Maximum Force 0.029984 0.000450 NO RMS Force 0.009646 0.000300 NO Maximum Displacement 0.127551 0.001800 NO RMS Displacement 0.041956 0.001200 NO Predicted change in Energy=-1.010235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.988683 0.193407 -0.270822 2 6 0 -1.281068 -0.456447 0.695738 3 6 0 -0.418839 0.190255 1.590845 4 6 0 0.418839 -0.190255 -1.590845 5 6 0 1.281068 0.456447 -0.695738 6 6 0 1.988683 -0.193407 0.270822 7 1 0 -2.805630 -0.378763 -0.703772 8 1 0 -1.329294 -1.541159 0.728874 9 1 0 1.329294 1.541159 -0.728874 10 1 0 2.041684 -1.259649 0.465540 11 1 0 2.805630 0.378763 0.703772 12 1 0 -2.041684 1.259649 -0.465540 13 1 0 -0.250887 -0.361488 2.514762 14 1 0 -0.244810 1.257599 1.696579 15 1 0 0.244810 -1.257599 -1.696579 16 1 0 0.250887 0.361488 -2.514762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362816 0.000000 3 C 2.435205 1.401029 0.000000 4 C 2.772330 2.861643 3.312044 0.000000 5 C 3.307720 3.055179 2.861643 1.401029 0.000000 6 C 4.032672 3.307720 2.772330 2.435205 1.362816 7 H 1.087303 2.070978 3.359438 3.349572 4.171180 8 H 2.107820 1.086289 2.137691 3.203436 3.582449 9 H 3.610432 3.582449 3.203436 2.137691 1.086289 10 H 4.347120 3.426194 3.069642 2.829478 2.207281 11 H 4.895879 4.171180 3.349572 3.359438 2.070978 12 H 1.085171 2.207281 2.829478 3.069642 3.426194 13 H 3.329764 2.092640 1.089153 4.163396 3.650098 14 H 2.836241 2.239078 1.086595 3.652925 2.948444 15 H 3.021041 2.948444 3.652925 1.086595 2.239078 16 H 3.174774 3.650098 4.163396 1.089153 2.092640 6 7 8 9 10 6 C 0.000000 7 H 4.895879 0.000000 8 H 3.610432 2.362881 0.000000 9 H 2.107820 4.558984 4.323634 0.000000 10 H 1.085171 5.063566 3.392946 3.127083 0.000000 11 H 1.087303 5.834490 4.558984 2.362881 1.823393 12 H 4.347120 1.823393 3.127083 3.392946 4.887501 13 H 3.174774 4.109255 2.396661 4.078997 3.203417 14 H 3.021041 3.872618 3.153666 2.905345 3.616634 15 H 2.836241 3.326139 2.905345 3.153666 2.811320 16 H 3.329764 3.629043 4.078997 2.396661 3.836306 11 12 13 14 15 11 H 0.000000 12 H 5.063566 0.000000 13 H 3.629043 3.836306 0.000000 14 H 3.326139 2.811320 1.814086 0.000000 15 H 3.872618 3.616634 4.334065 4.251995 0.000000 16 H 4.109255 3.203417 5.105937 4.334065 1.814086 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.988683 0.193407 -0.270822 2 6 0 -1.281068 -0.456447 0.695738 3 6 0 -0.418839 0.190255 1.590845 4 6 0 0.418839 -0.190255 -1.590845 5 6 0 1.281068 0.456447 -0.695738 6 6 0 1.988683 -0.193407 0.270822 7 1 0 -2.805630 -0.378763 -0.703772 8 1 0 -1.329294 -1.541159 0.728874 9 1 0 1.329294 1.541159 -0.728874 10 1 0 2.041684 -1.259649 0.465540 11 1 0 2.805630 0.378763 0.703772 12 1 0 -2.041684 1.259649 -0.465540 13 1 0 -0.250887 -0.361488 2.514762 14 1 0 -0.244810 1.257599 1.696579 15 1 0 0.244810 -1.257599 -1.696579 16 1 0 0.250887 0.361488 -2.514762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7231856 2.6372149 1.9298186 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5599312272 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.535904639 A.U. after 10 cycles Convg = 0.8189D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000897051 -0.013746218 -0.025600543 2 6 0.020311605 0.031413478 0.022789665 3 6 0.004520488 -0.026349008 0.016406901 4 6 -0.004520488 0.026349008 -0.016406901 5 6 -0.020311605 -0.031413478 -0.022789665 6 6 0.000897051 0.013746218 0.025600543 7 1 0.011348042 0.005498695 -0.010734199 8 1 -0.006600397 0.009955288 0.006383812 9 1 0.006600397 -0.009955288 -0.006383812 10 1 -0.007403207 0.009425097 -0.011699019 11 1 -0.011348042 -0.005498695 0.010734199 12 1 0.007403207 -0.009425097 0.011699019 13 1 0.011564035 0.004414256 -0.009144002 14 1 -0.009870406 -0.009872007 -0.011331009 15 1 0.009870406 0.009872007 0.011331009 16 1 -0.011564035 -0.004414256 0.009144002 ------------------------------------------------------------------- Cartesian Forces: Max 0.031413478 RMS 0.014500068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031446911 RMS 0.009359913 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 --- 0.00503 0.00595 0.01029 0.01882 0.01894 Eigenvalues --- 0.02198 0.02355 0.02356 0.02462 0.02666 Eigenvalues --- 0.02737 0.03016 0.03470 0.03697 0.06750 Eigenvalues --- 0.06980 0.09689 0.10287 0.10668 0.11010 Eigenvalues --- 0.11425 0.12163 0.13551 0.13794 0.15938 Eigenvalues --- 0.15953 0.17012 0.21544 0.34407 0.34435 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34471 0.34598 0.34623 0.43261 0.46511 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00000 0.00000 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00000 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.00875 0.00146 0.00482 -0.00121 A5 A6 A7 A8 A9 1 -0.00041 0.00166 0.01503 0.00853 -0.00337 A10 A11 A12 A13 A14 1 0.00942 -0.01783 -0.00433 -0.01503 0.01783 A15 A16 A17 A18 A19 1 -0.00942 0.00337 -0.00853 0.00433 0.00121 A20 A21 A22 A23 A24 1 -0.00166 0.00041 -0.00146 0.00875 -0.00482 A25 A26 A27 A28 A29 1 -0.01584 -0.00641 0.01624 0.01584 -0.01624 A30 D1 D2 D3 D4 1 0.00641 0.06928 0.06866 0.06074 0.06012 D5 D6 D7 D8 D9 1 0.07136 0.06277 0.06142 0.07188 0.06330 D10 D11 D12 D13 D14 1 0.06195 0.19193 0.18868 0.21495 0.21495 D15 D16 D17 D18 D19 1 0.21170 0.23797 0.18868 0.18543 0.21170 D20 D21 D22 D23 D24 1 0.07136 0.07188 0.06142 0.06195 0.06277 D25 D26 D27 D28 D29 1 0.06330 0.06074 0.06928 0.06012 0.06866 D30 D31 D32 D33 D34 1 0.06861 0.06799 0.22194 0.21659 0.25080 D35 D36 D37 D38 D39 1 0.25080 0.24544 0.27965 0.21659 0.21123 D40 D41 D42 1 0.24544 0.06861 0.06799 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03545 0.00000 0.00000 0.00503 2 R2 0.00135 0.00000 -0.03884 0.00595 3 R3 0.00069 0.00000 0.00000 0.01029 4 R4 -0.03678 0.00000 0.00000 0.01882 5 R5 -0.00046 0.00000 -0.01019 0.01894 6 R6 0.63488 0.00000 -0.00050 0.02198 7 R7 -0.00219 0.00000 0.01239 0.02355 8 R8 -0.00191 0.00000 0.00000 0.02356 9 R9 -0.03678 0.00000 0.00000 0.02462 10 R10 -0.00191 0.00000 0.00955 0.02666 11 R11 -0.00219 0.00000 -0.01129 0.02737 12 R12 0.03545 0.00000 0.00000 0.03016 13 R13 -0.00046 0.00000 0.00840 0.03470 14 R14 0.00069 0.00000 0.00000 0.03697 15 R15 0.00135 0.00000 0.00000 0.06750 16 R16 -0.64995 0.00000 -0.01896 0.06980 17 A1 -0.00802 -0.00875 -0.00391 0.09689 18 A2 0.00150 0.00146 0.00000 0.10287 19 A3 -0.01000 0.00482 0.00000 0.10668 20 A4 0.01099 -0.00121 -0.00602 0.11010 21 A5 -0.00735 -0.00041 0.00000 0.11425 22 A6 -0.00400 0.00166 -0.01065 0.12163 23 A7 -0.09358 0.01503 -0.03110 0.13551 24 A8 0.01041 0.00853 0.00000 0.13794 25 A9 0.00932 -0.00337 0.00000 0.15938 26 A10 0.02681 0.00942 -0.00076 0.15953 27 A11 -0.00248 -0.01783 0.00000 0.17012 28 A12 0.01079 -0.00433 0.04546 0.21544 29 A13 -0.09358 -0.01503 -0.02070 0.34407 30 A14 -0.00248 0.01783 -0.00138 0.34435 31 A15 0.02681 -0.00942 0.00000 0.34436 32 A16 0.00932 0.00337 0.00000 0.34436 33 A17 0.01041 -0.00853 0.00099 0.34440 34 A18 0.01079 0.00433 0.00000 0.34440 35 A19 0.01099 0.00121 0.00000 0.34440 36 A20 -0.00400 -0.00166 -0.01689 0.34471 37 A21 -0.00735 0.00041 0.00000 0.34598 38 A22 0.00150 -0.00146 -0.01732 0.34623 39 A23 -0.00802 0.00875 0.01015 0.43261 40 A24 -0.01000 -0.00482 0.03123 0.46511 41 A25 0.07367 -0.01584 0.00000 0.49083 42 A26 -0.01458 -0.00641 0.00000 0.49083 43 A27 -0.00035 0.01624 0.000001000.00000 44 A28 0.07367 0.01584 0.000001000.00000 45 A29 -0.00035 -0.01624 0.000001000.00000 46 A30 -0.01458 0.00641 0.000001000.00000 47 D1 0.05061 0.06928 0.000001000.00000 48 D2 0.05617 0.06866 0.000001000.00000 49 D3 -0.01270 0.06074 0.000001000.00000 50 D4 -0.00713 0.06012 0.000001000.00000 51 D5 0.09117 0.07136 0.000001000.00000 52 D6 0.07075 0.06277 0.000001000.00000 53 D7 -0.00689 0.06142 0.000001000.00000 54 D8 0.08547 0.07188 0.000001000.00000 55 D9 0.06505 0.06330 0.000001000.00000 56 D10 -0.01259 0.06195 0.000001000.00000 57 D11 0.00000 0.19193 0.000001000.00000 58 D12 0.03702 0.18868 0.000001000.00000 59 D13 0.09160 0.21495 0.000001000.00000 60 D14 -0.09160 0.21495 0.000001000.00000 61 D15 -0.05458 0.21170 0.000001000.00000 62 D16 0.00000 0.23797 0.000001000.00000 63 D17 -0.03702 0.18868 0.000001000.00000 64 D18 0.00000 0.18543 0.000001000.00000 65 D19 0.05458 0.21170 0.000001000.00000 66 D20 -0.09117 0.07136 0.000001000.00000 67 D21 -0.08547 0.07188 0.000001000.00000 68 D22 0.00689 0.06142 0.000001000.00000 69 D23 0.01259 0.06195 0.000001000.00000 70 D24 -0.07075 0.06277 0.000001000.00000 71 D25 -0.06505 0.06330 0.000001000.00000 72 D26 0.01270 0.06074 0.000001000.00000 73 D27 -0.05061 0.06928 0.000001000.00000 74 D28 0.00713 0.06012 0.000001000.00000 75 D29 -0.05617 0.06866 0.000001000.00000 76 D30 0.07652 0.06861 0.000001000.00000 77 D31 0.08208 0.06799 0.000001000.00000 78 D32 0.00000 0.22194 0.000001000.00000 79 D33 0.04032 0.21659 0.000001000.00000 80 D34 0.09114 0.25080 0.000001000.00000 81 D35 -0.09114 0.25080 0.000001000.00000 82 D36 -0.05082 0.24544 0.000001000.00000 83 D37 0.00000 0.27965 0.000001000.00000 84 D38 -0.04032 0.21659 0.000001000.00000 85 D39 0.00000 0.21123 0.000001000.00000 86 D40 0.05082 0.24544 0.000001000.00000 87 D41 -0.07652 0.06861 0.000001000.00000 88 D42 -0.08208 0.06799 0.000001000.00000 RFO step: Lambda0=5.032136236D-03 Lambda=-5.35977396D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.209 Iteration 1 RMS(Cart)= 0.04212451 RMS(Int)= 0.00042327 Iteration 2 RMS(Cart)= 0.00049168 RMS(Int)= 0.00011150 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57535 0.02111 0.00000 0.00773 0.00780 2.58315 R2 2.05470 -0.00715 0.00000 -0.00430 -0.00430 2.05041 R3 2.05068 -0.01172 0.00000 -0.00586 -0.09716 1.95351 R4 2.64756 -0.00930 0.00000 -0.00541 -0.00535 2.64221 R5 2.05279 -0.00945 0.00000 -0.00443 -0.00443 2.04836 R6 6.25886 -0.00958 0.00000 -0.02652 -0.03208 6.22677 R7 2.05820 -0.00821 0.00000 -0.00486 -0.00486 2.05334 R8 2.05337 -0.01238 0.00000 -0.00619 -0.00619 2.04717 R9 2.64756 -0.00930 0.00000 -0.00541 -0.00535 2.64221 R10 2.05337 -0.01238 0.00000 -0.00619 -0.00619 2.04717 R11 2.05820 -0.00821 0.00000 -0.00486 -0.00486 2.05334 R12 2.57535 0.02111 0.00000 0.00773 0.00780 2.58315 R13 2.05279 -0.00945 0.00000 -0.00443 -0.00443 2.04836 R14 2.05068 -0.01172 0.00000 -0.00586 -0.09716 1.95351 R15 2.05470 -0.00715 0.00000 -0.00430 -0.00430 2.05041 R16 7.62064 -0.03145 0.00000 -0.11806 -0.11137 7.50927 A1 2.00601 0.00948 0.00000 0.01357 0.01368 2.01969 A2 2.24101 -0.01178 0.00000 -0.01533 0.04444 2.28545 A3 1.99205 0.00399 0.00000 0.00406 -0.04088 1.95117 A4 2.15624 0.02155 0.00000 0.01607 0.01600 2.17224 A5 2.06546 -0.01060 0.00000 -0.00751 -0.00748 2.05798 A6 2.05868 -0.01111 0.00000 -0.00919 -0.00920 2.04948 A7 1.03430 -0.00961 0.00000 -0.01801 -0.01339 1.02091 A8 1.98563 0.01148 0.00000 0.01255 0.01248 1.99811 A9 2.23210 -0.01192 0.00000 -0.01435 -0.01436 2.21775 A10 2.37129 0.00441 0.00000 -0.00111 0.01368 2.38497 A11 1.73739 -0.00692 0.00000 -0.00316 -0.01796 1.71943 A12 1.97182 0.00375 0.00000 0.00779 0.00780 1.97962 A13 1.03430 -0.00961 0.00000 -0.01044 -0.01339 1.02091 A14 1.73739 -0.00692 0.00000 -0.01214 -0.01796 1.71943 A15 2.37129 0.00441 0.00000 0.00363 0.01368 2.38497 A16 2.23210 -0.01192 0.00000 -0.01604 -0.01436 2.21775 A17 1.98563 0.01148 0.00000 0.01684 0.01248 1.99811 A18 1.97182 0.00375 0.00000 0.00561 0.00780 1.97962 A19 2.15624 0.02155 0.00000 0.01546 0.01600 2.17224 A20 2.05868 -0.01111 0.00000 -0.00836 -0.00920 2.04948 A21 2.06546 -0.01060 0.00000 -0.00772 -0.00748 2.05798 A22 2.24101 -0.01178 0.00000 -0.01460 0.04444 2.28545 A23 2.00601 0.00948 0.00000 0.00916 0.01368 2.01969 A24 1.99205 0.00399 0.00000 0.00649 -0.04088 1.95117 A25 0.85911 -0.00740 0.00000 0.00324 -0.00168 0.85743 A26 2.40991 -0.00143 0.00000 -0.00195 -0.01470 2.39522 A27 1.73809 -0.00324 0.00000 -0.01138 0.01360 1.75170 A28 0.85911 -0.00740 0.00000 -0.00474 -0.00168 0.85743 A29 1.73809 -0.00324 0.00000 -0.00319 0.01360 1.75170 A30 2.40991 -0.00143 0.00000 -0.00518 -0.01470 2.39522 D1 -2.86351 -0.00846 0.00000 -0.03884 -0.03889 -2.90240 D2 0.36034 -0.00558 0.00000 -0.02896 -0.02902 0.33132 D3 -0.05841 -0.00085 0.00000 -0.02877 0.02669 -0.03172 D4 -3.11774 0.00203 0.00000 -0.01888 0.03656 -3.08118 D5 -1.26921 0.01173 0.00000 0.00675 0.02427 -1.24494 D6 2.73491 0.01192 0.00000 0.01440 0.01433 2.74924 D7 0.08150 0.00183 0.00000 -0.00349 -0.00352 0.07798 D8 1.79042 0.00887 0.00000 -0.00303 0.01451 1.80493 D9 -0.48865 0.00906 0.00000 0.00463 0.00457 -0.48407 D10 3.14113 -0.00103 0.00000 -0.01326 -0.01328 3.12785 D11 -3.14159 0.00000 0.00000 -0.04834 0.00000 -3.14159 D12 -0.89621 -0.00737 0.00000 -0.05714 -0.00192 -0.89813 D13 1.51028 -0.00566 0.00000 -0.06180 0.00167 1.51195 D14 -1.51028 0.00566 0.00000 -0.04647 -0.00167 -1.51195 D15 0.73510 -0.00172 0.00000 -0.05527 -0.00359 0.73151 D16 3.14159 0.00000 0.00000 -0.05993 0.00000 3.14159 D17 0.89621 0.00737 0.00000 -0.03790 0.00192 0.89813 D18 3.14159 0.00000 0.00000 -0.04670 0.00000 3.14159 D19 -0.73510 0.00172 0.00000 -0.05136 0.00359 -0.73151 D20 1.26921 -0.01173 0.00000 -0.04269 -0.02427 1.24494 D21 -1.79042 -0.00887 0.00000 -0.03318 -0.01451 -1.80493 D22 -0.08150 -0.00183 0.00000 -0.02745 0.00352 -0.07798 D23 -3.14113 0.00103 0.00000 -0.01794 0.01328 -3.12785 D24 -2.73491 -0.01192 0.00000 -0.04602 -0.01433 -2.74924 D25 0.48865 -0.00906 0.00000 -0.03651 -0.00457 0.48407 D26 0.05841 0.00085 0.00000 -0.00183 -0.02669 0.03172 D27 2.86351 0.00846 0.00000 0.00395 0.03889 2.90240 D28 3.11774 -0.00203 0.00000 -0.01140 -0.03656 3.08118 D29 -0.36034 0.00558 0.00000 -0.00562 0.02902 -0.33132 D30 1.09760 -0.00074 0.00000 -0.02558 -0.00951 1.08810 D31 -1.96173 0.00214 0.00000 -0.01569 0.00036 -1.96136 D32 3.14159 0.00000 0.00000 -0.05590 0.00000 3.14159 D33 0.81451 0.00937 0.00000 -0.04086 -0.05153 0.76299 D34 -1.69832 0.00945 0.00000 -0.03994 0.03694 -1.66138 D35 1.69832 -0.00945 0.00000 -0.08639 -0.03694 1.66138 D36 -0.62876 -0.00008 0.00000 -0.07136 -0.08846 -0.71722 D37 3.14159 0.00000 0.00000 -0.07043 0.00000 -3.14159 D38 -0.81451 -0.00937 0.00000 -0.06823 0.05153 -0.76299 D39 3.14159 0.00000 0.00000 -0.05320 0.00000 3.14159 D40 0.62876 0.00008 0.00000 -0.05227 0.08846 0.71722 D41 -1.09760 0.00074 0.00000 -0.00898 0.00951 -1.08810 D42 1.96173 -0.00214 0.00000 -0.01855 -0.00036 1.96136 Item Value Threshold Converged? Maximum Force 0.031447 0.000450 NO RMS Force 0.009360 0.000300 NO Maximum Displacement 0.097832 0.001800 NO RMS Displacement 0.044584 0.001200 NO Predicted change in Energy=-5.735879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.954660 0.214851 -0.284231 2 6 0 -1.259762 -0.451062 0.686448 3 6 0 -0.387206 0.157779 1.593595 4 6 0 0.387206 -0.157779 -1.593595 5 6 0 1.259762 0.451062 -0.686448 6 6 0 1.954660 -0.214851 0.284231 7 1 0 -2.757150 -0.342982 -0.755526 8 1 0 -1.324122 -1.532935 0.704921 9 1 0 1.324122 1.532935 -0.704921 10 1 0 1.999416 -1.221353 0.515745 11 1 0 2.757150 0.342982 0.755526 12 1 0 -1.999416 1.221353 -0.515745 13 1 0 -0.220885 -0.407078 2.506794 14 1 0 -0.193039 1.218062 1.701651 15 1 0 0.193039 -1.218062 -1.701651 16 1 0 0.220885 0.407078 -2.506794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366946 0.000000 3 C 2.446712 1.398198 0.000000 4 C 2.708805 2.827917 3.295067 0.000000 5 C 3.248090 3.007769 2.827917 1.398198 0.000000 6 C 3.973737 3.248090 2.708805 2.446712 1.366946 7 H 1.085029 2.081620 3.374280 3.259392 4.095225 8 H 2.104936 1.083943 2.127455 3.178502 3.542401 9 H 3.558755 3.542401 3.178502 2.127455 1.083943 10 H 4.282215 3.353317 2.959684 2.860022 2.188453 11 H 4.826870 4.095225 3.259392 3.374280 2.081620 12 H 1.033754 2.188453 2.860022 2.959684 3.353317 13 H 3.344039 2.096393 1.086582 4.152724 3.622916 14 H 2.837863 2.225873 1.083318 3.617771 2.898610 15 H 2.945324 2.898610 3.617771 1.083318 2.225873 16 H 3.116045 3.622916 4.152724 1.086582 2.096393 6 7 8 9 10 6 C 0.000000 7 H 4.826870 0.000000 8 H 3.558755 2.366952 0.000000 9 H 2.104936 4.492038 4.289569 0.000000 10 H 1.033754 5.001259 3.343467 3.087418 0.000000 11 H 1.085029 5.758588 4.492038 2.366952 1.754651 12 H 4.282215 1.754651 3.087418 3.343467 4.798067 13 H 3.116045 4.132733 2.394041 4.057809 3.091449 14 H 2.945324 3.879335 3.137005 2.862257 3.487690 15 H 2.837863 3.219400 2.862257 3.137005 2.860044 16 H 3.344039 3.535283 4.057809 2.394041 3.866614 11 12 13 14 15 11 H 0.000000 12 H 5.001259 0.000000 13 H 3.535283 3.866614 0.000000 14 H 3.219400 2.860044 1.813867 0.000000 15 H 3.879335 3.487690 4.305815 4.203121 0.000000 16 H 4.132733 3.091449 5.098439 4.305815 1.813867 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.954660 0.214851 -0.284231 2 6 0 -1.259762 -0.451062 0.686448 3 6 0 -0.387206 0.157779 1.593595 4 6 0 0.387206 -0.157779 -1.593595 5 6 0 1.259762 0.451062 -0.686448 6 6 0 1.954660 -0.214851 0.284231 7 1 0 -2.757150 -0.342982 -0.755526 8 1 0 -1.324122 -1.532935 0.704921 9 1 0 1.324122 1.532935 -0.704921 10 1 0 1.999416 -1.221353 0.515745 11 1 0 2.757150 0.342982 0.755526 12 1 0 -1.999416 1.221353 -0.515745 13 1 0 -0.220885 -0.407078 2.506794 14 1 0 -0.193039 1.218062 1.701651 15 1 0 0.193039 -1.218062 -1.701651 16 1 0 0.220885 0.407078 -2.506794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6910109 2.7509324 1.9736739 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2384637806 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.541076009 A.U. after 11 cycles Convg = 0.2328D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004712447 -0.053646660 -0.021862857 2 6 0.014520569 0.029925523 0.021617026 3 6 0.004638387 -0.022852144 0.011188413 4 6 -0.004638387 0.022852144 -0.011188413 5 6 -0.014520569 -0.029925523 -0.021617026 6 6 -0.004712447 0.053646660 0.021862857 7 1 0.010353567 0.000546270 -0.007535879 8 1 -0.007484902 0.008080235 0.006415850 9 1 0.007484902 -0.008080235 -0.006415850 10 1 -0.008128437 -0.033928940 -0.008667391 11 1 -0.010353567 -0.000546270 0.007535879 12 1 0.008128437 0.033928940 0.008667391 13 1 0.011002836 0.003304559 -0.008152080 14 1 -0.009760039 -0.007463098 -0.009219082 15 1 0.009760039 0.007463098 0.009219082 16 1 -0.011002836 -0.003304559 0.008152080 ------------------------------------------------------------------- Cartesian Forces: Max 0.053646660 RMS 0.017881866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031640309 RMS 0.009391844 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 --- -0.00417 0.00510 0.01019 0.01252 0.02003 Eigenvalues --- 0.02057 0.02357 0.02357 0.02406 0.02539 Eigenvalues --- 0.02765 0.02964 0.03421 0.03615 0.06735 Eigenvalues --- 0.06898 0.09628 0.10234 0.10665 0.10899 Eigenvalues --- 0.11536 0.11830 0.13389 0.13812 0.15927 Eigenvalues --- 0.15955 0.17096 0.21649 0.34411 0.34424 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34454 Eigenvalues --- 0.34598 0.34617 0.39267 0.43328 0.46567 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.01778 -0.00353 -0.04362 0.01267 -0.00362 R6 R7 R8 R9 R10 1 0.52104 0.00590 -0.00165 0.01267 -0.00165 R11 R12 R13 R14 R15 1 0.00590 0.01778 -0.00362 -0.04362 -0.00353 R16 A1 A2 A3 A4 1 0.59091 -0.00901 -0.07409 0.04454 0.02542 A5 A6 A7 A8 A9 1 -0.00411 -0.01556 0.01455 -0.00554 0.02606 A10 A11 A12 A13 A14 1 -0.04660 0.03854 -0.01765 0.01455 0.03854 A15 A16 A17 A18 A19 1 -0.04660 0.02606 -0.00554 -0.01765 0.02542 A20 A21 A22 A23 A24 1 -0.01556 -0.00411 -0.07409 -0.00901 0.04454 A25 A26 A27 A28 A29 1 -0.00625 0.06016 0.00084 -0.00625 0.00084 A30 D1 D2 D3 D4 1 0.06016 0.20887 0.13405 0.02632 -0.04849 D5 D6 D7 D8 D9 1 -0.13152 -0.08008 -0.08158 -0.05650 -0.00506 D10 D11 D12 D13 D14 1 -0.00656 0.00000 0.00160 -0.03199 0.03199 D15 D16 D17 D18 D19 1 0.03359 0.00000 -0.00160 0.00000 -0.03359 D20 D21 D22 D23 D24 1 0.13152 0.05650 0.08158 0.00656 0.08008 D25 D26 D27 D28 D29 1 0.00506 -0.02632 -0.20887 0.04849 -0.13405 D30 D31 D32 D33 D34 1 0.12166 0.04684 0.00000 0.10575 -0.08134 D35 D36 D37 D38 D39 1 0.08134 0.18709 0.00000 -0.10575 0.00000 D40 D41 D42 1 -0.18709 -0.12166 -0.04684 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03628 0.01778 -0.03242 -0.00417 2 R2 0.00120 -0.00353 0.00000 0.00510 3 R3 -0.00324 -0.04362 0.00000 0.01019 4 R4 -0.03740 0.01267 -0.02067 0.01252 5 R5 -0.00061 -0.00362 0.00000 0.02003 6 R6 0.63401 0.52104 0.00686 0.02057 7 R7 -0.00236 0.00590 0.01199 0.02357 8 R8 -0.00212 -0.00165 0.00000 0.02357 9 R9 -0.03740 0.01267 0.00000 0.02406 10 R10 -0.00212 -0.00165 0.00806 0.02539 11 R11 -0.00236 0.00590 -0.01421 0.02765 12 R12 0.03628 0.01778 0.00000 0.02964 13 R13 -0.00061 -0.00362 0.00850 0.03421 14 R14 -0.00324 -0.04362 0.00000 0.03615 15 R15 0.00120 -0.00353 0.00000 0.06735 16 R16 -0.65375 0.59091 -0.01775 0.06898 17 A1 -0.00503 -0.00901 -0.00710 0.09628 18 A2 0.00460 -0.07409 0.00000 0.10234 19 A3 -0.01163 0.04454 0.00000 0.10665 20 A4 0.01128 0.02542 -0.00445 0.10899 21 A5 -0.00711 -0.00411 0.00000 0.11536 22 A6 -0.00458 -0.01556 0.00554 0.11830 23 A7 -0.09276 0.01455 -0.03645 0.13389 24 A8 0.01115 -0.00554 0.00000 0.13812 25 A9 0.00700 0.02606 0.00000 0.15927 26 A10 0.02561 -0.04660 -0.00046 0.15955 27 A11 -0.00251 0.03854 0.00000 0.17096 28 A12 0.01117 -0.01765 0.03730 0.21649 29 A13 -0.09276 0.01455 -0.01803 0.34411 30 A14 -0.00251 0.03854 -0.00053 0.34424 31 A15 0.02561 -0.04660 0.00000 0.34436 32 A16 0.00700 0.02606 0.00000 0.34436 33 A17 0.01115 -0.00554 0.00000 0.34440 34 A18 0.01117 -0.01765 0.00000 0.34440 35 A19 0.01128 0.02542 -0.01027 0.34454 36 A20 -0.00458 -0.01556 0.00000 0.34598 37 A21 -0.00711 -0.00411 -0.01368 0.34617 38 A22 0.00460 -0.07409 0.03896 0.39267 39 A23 -0.00503 -0.00901 -0.00188 0.43328 40 A24 -0.01163 0.04454 0.02187 0.46567 41 A25 0.07239 -0.00625 0.00000 0.49083 42 A26 -0.01566 0.06016 0.00000 0.49083 43 A27 -0.00328 0.00084 0.000001000.00000 44 A28 0.07239 -0.00625 0.000001000.00000 45 A29 -0.00328 0.00084 0.000001000.00000 46 A30 -0.01566 0.06016 0.000001000.00000 47 D1 0.04910 0.20887 0.000001000.00000 48 D2 0.05479 0.13405 0.000001000.00000 49 D3 -0.01258 0.02632 0.000001000.00000 50 D4 -0.00688 -0.04849 0.000001000.00000 51 D5 0.08914 -0.13152 0.000001000.00000 52 D6 0.07010 -0.08008 0.000001000.00000 53 D7 -0.00705 -0.08158 0.000001000.00000 54 D8 0.08334 -0.05650 0.000001000.00000 55 D9 0.06430 -0.00506 0.000001000.00000 56 D10 -0.01286 -0.00656 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03767 0.00160 0.000001000.00000 59 D13 0.09183 -0.03199 0.000001000.00000 60 D14 -0.09183 0.03199 0.000001000.00000 61 D15 -0.05416 0.03359 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03767 -0.00160 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05416 -0.03359 0.000001000.00000 66 D20 -0.08914 0.13152 0.000001000.00000 67 D21 -0.08334 0.05650 0.000001000.00000 68 D22 0.00705 0.08158 0.000001000.00000 69 D23 0.01286 0.00656 0.000001000.00000 70 D24 -0.07010 0.08008 0.000001000.00000 71 D25 -0.06430 0.00506 0.000001000.00000 72 D26 0.01258 -0.02632 0.000001000.00000 73 D27 -0.04910 -0.20887 0.000001000.00000 74 D28 0.00688 0.04849 0.000001000.00000 75 D29 -0.05479 -0.13405 0.000001000.00000 76 D30 0.07492 0.12166 0.000001000.00000 77 D31 0.08061 0.04684 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03612 0.10575 0.000001000.00000 80 D34 0.09056 -0.08134 0.000001000.00000 81 D35 -0.09056 0.08134 0.000001000.00000 82 D36 -0.05444 0.18709 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03612 -0.10575 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05444 -0.18709 0.000001000.00000 87 D41 -0.07492 -0.12166 0.000001000.00000 88 D42 -0.08061 -0.04684 0.000001000.00000 RFO step: Lambda0=3.040432666D-02 Lambda=-3.91709842D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.266 Iteration 1 RMS(Cart)= 0.03408208 RMS(Int)= 0.00071238 Iteration 2 RMS(Cart)= 0.00061175 RMS(Int)= 0.00032833 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00032833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58315 0.01499 0.00000 0.01341 0.01334 2.59649 R2 2.05041 -0.00467 0.00000 -0.00504 -0.00504 2.04537 R3 1.95351 0.03074 0.00000 0.00567 0.00567 1.95919 R4 2.64221 -0.00820 0.00000 -0.00179 -0.00173 2.64048 R5 2.04836 -0.00751 0.00000 -0.00600 -0.00600 2.04236 R6 6.22677 -0.00782 0.00000 0.18035 0.18040 6.40717 R7 2.05334 -0.00688 0.00000 -0.00331 -0.00331 2.05004 R8 2.04717 -0.00997 0.00000 -0.00727 -0.00727 2.03990 R9 2.64221 -0.00820 0.00000 -0.00179 -0.00173 2.64048 R10 2.04717 -0.00997 0.00000 -0.00727 -0.00727 2.03990 R11 2.05334 -0.00688 0.00000 -0.00331 -0.00331 2.05004 R12 2.58315 0.01499 0.00000 0.01341 0.01334 2.59649 R13 2.04836 -0.00751 0.00000 -0.00600 -0.00600 2.04236 R14 1.95351 0.03074 0.00000 0.00567 0.00567 1.95919 R15 2.05041 -0.00467 0.00000 -0.00504 -0.00504 2.04537 R16 7.50927 -0.03164 0.00000 0.07468 0.07465 7.58393 A1 2.01969 0.00718 0.00000 0.00801 0.00753 2.02723 A2 2.28545 -0.01421 0.00000 -0.05343 -0.05400 2.23144 A3 1.95117 0.00798 0.00000 0.02998 0.02857 1.97974 A4 2.17224 0.01670 0.00000 0.02612 0.02603 2.19827 A5 2.05798 -0.00879 0.00000 -0.01045 -0.01048 2.04750 A6 2.04948 -0.00808 0.00000 -0.01436 -0.01437 2.03511 A7 1.02091 -0.00772 0.00000 -0.01203 -0.01179 1.00912 A8 1.99811 0.00972 0.00000 0.01806 0.01795 2.01606 A9 2.21775 -0.01071 0.00000 -0.01032 -0.01029 2.20746 A10 2.38497 0.00337 0.00000 -0.01823 -0.01808 2.36690 A11 1.71943 -0.00612 0.00000 0.00553 0.00533 1.72476 A12 1.97962 0.00357 0.00000 0.00130 0.00119 1.98081 A13 1.02091 -0.00772 0.00000 -0.01203 -0.01179 1.00912 A14 1.71943 -0.00612 0.00000 0.00553 0.00533 1.72476 A15 2.38497 0.00337 0.00000 -0.01823 -0.01808 2.36690 A16 2.21775 -0.01071 0.00000 -0.01032 -0.01029 2.20746 A17 1.99811 0.00972 0.00000 0.01806 0.01795 2.01606 A18 1.97962 0.00357 0.00000 0.00130 0.00119 1.98081 A19 2.17224 0.01670 0.00000 0.02612 0.02603 2.19827 A20 2.04948 -0.00808 0.00000 -0.01436 -0.01437 2.03511 A21 2.05798 -0.00879 0.00000 -0.01045 -0.01048 2.04750 A22 2.28545 -0.01421 0.00000 -0.05343 -0.05400 2.23144 A23 2.01969 0.00718 0.00000 0.00801 0.00753 2.02723 A24 1.95117 0.00798 0.00000 0.02998 0.02857 1.97974 A25 0.85743 -0.00525 0.00000 -0.00119 -0.00071 0.85672 A26 2.39522 -0.00191 0.00000 0.01710 0.01680 2.41201 A27 1.75170 -0.00610 0.00000 -0.00985 -0.00968 1.74202 A28 0.85743 -0.00525 0.00000 -0.00119 -0.00071 0.85672 A29 1.75170 -0.00610 0.00000 -0.00985 -0.00968 1.74202 A30 2.39522 -0.00191 0.00000 0.01710 0.01680 2.41201 D1 -2.90240 -0.00857 0.00000 0.05391 0.05364 -2.84876 D2 0.33132 -0.00575 0.00000 0.03748 0.03720 0.36853 D3 -0.03172 -0.00213 0.00000 -0.01644 -0.01585 -0.04757 D4 -3.08118 0.00069 0.00000 -0.03286 -0.03229 -3.11347 D5 -1.24494 0.01040 0.00000 -0.01971 -0.01969 -1.26463 D6 2.74924 0.01103 0.00000 0.01006 0.01016 2.75940 D7 0.07798 0.00284 0.00000 -0.01416 -0.01411 0.06387 D8 1.80493 0.00755 0.00000 -0.00318 -0.00318 1.80174 D9 -0.48407 0.00817 0.00000 0.02659 0.02667 -0.45741 D10 3.12785 -0.00002 0.00000 0.00236 0.00239 3.13024 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.89813 -0.00660 0.00000 -0.01258 -0.01258 -0.91071 D13 1.51195 -0.00536 0.00000 -0.02586 -0.02584 1.48611 D14 -1.51195 0.00536 0.00000 0.02586 0.02584 -1.48611 D15 0.73151 -0.00124 0.00000 0.01327 0.01325 0.74477 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.89813 0.00660 0.00000 0.01258 0.01258 0.91071 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.73151 0.00124 0.00000 -0.01327 -0.01325 -0.74477 D20 1.24494 -0.01040 0.00000 0.01971 0.01969 1.26463 D21 -1.80493 -0.00755 0.00000 0.00318 0.00318 -1.80174 D22 -0.07798 -0.00284 0.00000 0.01416 0.01411 -0.06387 D23 -3.12785 0.00002 0.00000 -0.00236 -0.00239 -3.13024 D24 -2.74924 -0.01103 0.00000 -0.01006 -0.01016 -2.75940 D25 0.48407 -0.00817 0.00000 -0.02659 -0.02667 0.45741 D26 0.03172 0.00213 0.00000 0.01644 0.01585 0.04757 D27 2.90240 0.00857 0.00000 -0.05391 -0.05364 2.84876 D28 3.08118 -0.00069 0.00000 0.03286 0.03229 3.11347 D29 -0.33132 0.00575 0.00000 -0.03748 -0.03720 -0.36853 D30 1.08810 -0.00143 0.00000 0.03689 0.03672 1.12482 D31 -1.96136 0.00139 0.00000 0.02047 0.02028 -1.94108 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.76299 0.01105 0.00000 0.06730 0.06793 0.83092 D34 -1.66138 0.00840 0.00000 -0.00382 -0.00378 -1.66517 D35 1.66138 -0.00840 0.00000 0.00382 0.00378 1.66517 D36 -0.71722 0.00265 0.00000 0.07112 0.07172 -0.64551 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.76299 -0.01105 0.00000 -0.06730 -0.06793 -0.83092 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.71722 -0.00265 0.00000 -0.07112 -0.07172 0.64551 D41 -1.08810 0.00143 0.00000 -0.03689 -0.03672 -1.12482 D42 1.96136 -0.00139 0.00000 -0.02047 -0.02028 1.94108 Item Value Threshold Converged? Maximum Force 0.031640 0.000450 NO RMS Force 0.009392 0.000300 NO Maximum Displacement 0.092542 0.001800 NO RMS Displacement 0.034194 0.001200 NO Predicted change in Energy=-1.631256D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974510 0.211082 -0.288589 2 6 0 -1.273743 -0.436231 0.700248 3 6 0 -0.424976 0.165810 1.632735 4 6 0 0.424976 -0.165810 -1.632735 5 6 0 1.273743 0.436231 -0.700248 6 6 0 1.974510 -0.211082 0.288589 7 1 0 -2.788100 -0.343570 -0.737969 8 1 0 -1.329124 -1.515358 0.722163 9 1 0 1.329124 1.515358 -0.722163 10 1 0 2.017882 -1.230058 0.474796 11 1 0 2.788100 0.343570 0.737969 12 1 0 -2.017882 1.230058 -0.474796 13 1 0 -0.250713 -0.401756 2.540679 14 1 0 -0.242011 1.223742 1.744807 15 1 0 0.242011 -1.223742 -1.744807 16 1 0 0.250713 0.401756 -2.540679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374004 0.000000 3 C 2.468722 1.397280 0.000000 4 C 2.776023 2.898548 3.390528 0.000000 5 C 3.281966 3.035171 2.898548 1.397280 0.000000 6 C 4.013242 3.281966 2.776023 2.468722 1.374004 7 H 1.082364 2.090534 3.385862 3.340069 4.136192 8 H 2.102079 1.080769 2.114935 3.231670 3.550615 9 H 3.578144 3.550615 3.231670 2.114935 1.080769 10 H 4.312637 3.393492 3.042503 2.848098 2.170482 11 H 4.873790 4.136192 3.340069 3.385862 2.090534 12 H 1.036757 2.170482 2.848098 3.042503 3.393492 13 H 3.369244 2.105936 1.084832 4.234337 3.678287 14 H 2.856874 2.216097 1.079470 3.712615 2.982612 15 H 3.015336 2.982612 3.712615 1.079470 2.216097 16 H 3.171732 3.678287 4.234337 1.084832 2.105936 6 7 8 9 10 6 C 0.000000 7 H 4.873790 0.000000 8 H 3.578144 2.373538 0.000000 9 H 2.102079 4.517455 4.282242 0.000000 10 H 1.036757 5.035288 3.368240 3.073175 0.000000 11 H 1.082364 5.809008 4.517455 2.373538 1.771666 12 H 4.312637 1.771666 3.073175 3.368240 4.820922 13 H 3.171732 4.146233 2.389577 4.100896 3.178125 14 H 3.015336 3.886285 3.119340 2.939294 3.569478 15 H 2.856874 3.312099 2.939294 3.119340 2.842604 16 H 3.369244 3.611047 4.100896 2.389577 3.857304 11 12 13 14 15 11 H 0.000000 12 H 5.035288 0.000000 13 H 3.611047 3.857304 0.000000 14 H 3.312099 2.842604 1.809898 0.000000 15 H 3.886285 3.569478 4.391336 4.289738 0.000000 16 H 4.146233 3.178125 5.168874 4.391336 1.809898 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974510 0.211082 -0.288589 2 6 0 -1.273743 -0.436231 0.700248 3 6 0 -0.424976 0.165810 1.632735 4 6 0 0.424976 -0.165810 -1.632735 5 6 0 1.273743 0.436231 -0.700248 6 6 0 1.974510 -0.211082 0.288589 7 1 0 -2.788100 -0.343570 -0.737969 8 1 0 -1.329124 -1.515358 0.722163 9 1 0 1.329124 1.515358 -0.722163 10 1 0 2.017882 -1.230058 0.474796 11 1 0 2.788100 0.343570 0.737969 12 1 0 -2.017882 1.230058 -0.474796 13 1 0 -0.250713 -0.401756 2.540679 14 1 0 -0.242011 1.223742 1.744807 15 1 0 0.242011 -1.223742 -1.744807 16 1 0 0.250713 0.401756 -2.540679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926725 2.6743266 1.9133061 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4465257341 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.541884171 A.U. after 10 cycles Convg = 0.8341D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011032324 -0.046376006 -0.008452349 2 6 0.010544118 0.025397811 0.017301145 3 6 0.003920413 -0.019988894 0.004038580 4 6 -0.003920413 0.019988894 -0.004038580 5 6 -0.010544118 -0.025397811 -0.017301145 6 6 -0.011032324 0.046376006 0.008452349 7 1 0.010645875 0.000188545 -0.009488664 8 1 -0.007651190 0.005022865 0.005822241 9 1 0.007651190 -0.005022865 -0.005822241 10 1 -0.006217452 -0.030127022 -0.005179386 11 1 -0.010645875 -0.000188545 0.009488664 12 1 0.006217452 0.030127022 0.005179386 13 1 0.009823101 0.002046767 -0.008365123 14 1 -0.007927621 -0.004582479 -0.008651073 15 1 0.007927621 0.004582479 0.008651073 16 1 -0.009823101 -0.002046767 0.008365123 ------------------------------------------------------------------- Cartesian Forces: Max 0.046376006 RMS 0.015075117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032363971 RMS 0.008165322 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 3 4 5 6 7 Eigenvalues --- 0.00415 0.00503 0.01026 0.01205 0.01910 Eigenvalues --- 0.02124 0.02320 0.02355 0.02460 0.02590 Eigenvalues --- 0.03043 0.03261 0.03597 0.03616 0.06057 Eigenvalues --- 0.06692 0.09353 0.10037 0.10565 0.10843 Eigenvalues --- 0.11578 0.11749 0.13196 0.13781 0.15954 Eigenvalues --- 0.15980 0.17137 0.21772 0.34261 0.34426 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34491 Eigenvalues --- 0.34598 0.34712 0.40517 0.45244 0.46597 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00672 -0.00610 -0.00589 0.00124 0.00385 R6 R7 R8 R9 R10 1 0.24064 -0.00234 0.00370 0.00124 0.00370 R11 R12 R13 R14 R15 1 -0.00234 0.00672 0.00385 -0.00589 -0.00610 R16 A1 A2 A3 A4 1 0.81053 0.00585 -0.02130 0.02245 0.00936 A5 A6 A7 A8 A9 1 0.00100 -0.00387 0.04928 0.00168 0.00963 A10 A11 A12 A13 A14 1 -0.05822 0.00978 -0.00584 0.04928 0.00978 A15 A16 A17 A18 A19 1 -0.05822 0.00963 0.00168 -0.00584 0.00936 A20 A21 A22 A23 A24 1 -0.00387 0.00100 -0.02130 0.00585 0.02245 A25 A26 A27 A28 A29 1 -0.03738 0.02160 -0.02329 -0.03738 -0.02329 A30 D1 D2 D3 D4 1 0.02160 0.12991 0.02382 0.16065 0.05456 D5 D6 D7 D8 D9 1 -0.17109 -0.10628 -0.11927 -0.06548 -0.00068 D10 D11 D12 D13 D14 1 -0.01366 0.00000 -0.00929 -0.08219 0.08219 D15 D16 D17 D18 D19 1 0.07291 0.00000 0.00929 0.00000 -0.07291 D20 D21 D22 D23 D24 1 0.17109 0.06548 0.11927 0.01366 0.10628 D25 D26 D27 D28 D29 1 0.00068 -0.16065 -0.12991 -0.05456 -0.02382 D30 D31 D32 D33 D34 1 0.10076 -0.00533 0.00000 -0.01389 -0.05568 D35 D36 D37 D38 D39 1 0.05568 0.04178 0.00000 0.01389 0.00000 D40 D41 D42 1 -0.04178 -0.10076 0.00533 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03734 0.00672 -0.03901 0.00415 2 R2 0.00105 -0.00610 0.00000 0.00503 3 R3 -0.00266 -0.00589 0.00000 0.01026 4 R4 -0.03736 0.00124 -0.01631 0.01205 5 R5 -0.00079 0.00385 0.00000 0.01910 6 R6 0.64028 0.24064 0.00425 0.02124 7 R7 -0.00243 -0.00234 0.00830 0.02320 8 R8 -0.00232 0.00370 0.00000 0.02355 9 R9 -0.03736 0.00124 0.00000 0.02460 10 R10 -0.00232 0.00370 -0.00473 0.02590 11 R11 -0.00243 -0.00234 0.00000 0.03043 12 R12 0.03734 0.00672 0.00155 0.03261 13 R13 -0.00079 0.00385 0.00922 0.03597 14 R14 -0.00266 -0.00589 0.00000 0.03616 15 R15 0.00105 -0.00610 -0.01998 0.06057 16 R16 -0.64931 0.81053 0.00000 0.06692 17 A1 -0.00663 0.00585 -0.00743 0.09353 18 A2 0.00044 -0.02130 0.00000 0.10037 19 A3 -0.01058 0.02245 0.00000 0.10565 20 A4 0.01188 0.00936 -0.00468 0.10843 21 A5 -0.00778 0.00100 0.00000 0.11578 22 A6 -0.00436 -0.00387 0.00292 0.11749 23 A7 -0.09284 0.04928 -0.02718 0.13196 24 A8 0.00946 0.00168 0.00000 0.13781 25 A9 0.00667 0.00963 0.00000 0.15954 26 A10 0.02499 -0.05822 -0.00084 0.15980 27 A11 -0.00194 0.00978 0.00000 0.17137 28 A12 0.01158 -0.00584 0.02724 0.21772 29 A13 -0.09284 0.04928 -0.01078 0.34261 30 A14 -0.00194 0.00978 -0.00347 0.34426 31 A15 0.02499 -0.05822 0.00000 0.34436 32 A16 0.00667 0.00963 0.00000 0.34436 33 A17 0.00946 0.00168 0.00000 0.34440 34 A18 0.01158 -0.00584 0.00000 0.34440 35 A19 0.01188 0.00936 -0.00516 0.34491 36 A20 -0.00436 -0.00387 0.00000 0.34598 37 A21 -0.00778 0.00100 -0.01528 0.34712 38 A22 0.00044 -0.02130 0.03067 0.40517 39 A23 -0.00663 0.00585 -0.01920 0.45244 40 A24 -0.01058 0.02245 0.01477 0.46597 41 A25 0.07399 -0.03738 0.00000 0.49083 42 A26 -0.01415 0.02160 0.00000 0.49083 43 A27 -0.00086 -0.02329 0.000001000.00000 44 A28 0.07399 -0.03738 0.000001000.00000 45 A29 -0.00086 -0.02329 0.000001000.00000 46 A30 -0.01415 0.02160 0.000001000.00000 47 D1 0.05182 0.12991 0.000001000.00000 48 D2 0.05626 0.02382 0.000001000.00000 49 D3 -0.01220 0.16065 0.000001000.00000 50 D4 -0.00776 0.05456 0.000001000.00000 51 D5 0.08572 -0.17109 0.000001000.00000 52 D6 0.06939 -0.10628 0.000001000.00000 53 D7 -0.00788 -0.11927 0.000001000.00000 54 D8 0.08117 -0.06548 0.000001000.00000 55 D9 0.06485 -0.00068 0.000001000.00000 56 D10 -0.01243 -0.01366 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03654 -0.00929 0.000001000.00000 59 D13 0.08937 -0.08219 0.000001000.00000 60 D14 -0.08937 0.08219 0.000001000.00000 61 D15 -0.05283 0.07291 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03654 0.00929 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05283 -0.07291 0.000001000.00000 66 D20 -0.08572 0.17109 0.000001000.00000 67 D21 -0.08117 0.06548 0.000001000.00000 68 D22 0.00788 0.11927 0.000001000.00000 69 D23 0.01243 0.01366 0.000001000.00000 70 D24 -0.06939 0.10628 0.000001000.00000 71 D25 -0.06485 0.00068 0.000001000.00000 72 D26 0.01220 -0.16065 0.000001000.00000 73 D27 -0.05182 -0.12991 0.000001000.00000 74 D28 0.00776 -0.05456 0.000001000.00000 75 D29 -0.05626 -0.02382 0.000001000.00000 76 D30 0.07509 0.10076 0.000001000.00000 77 D31 0.07953 -0.00533 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03972 -0.01389 0.000001000.00000 80 D34 0.09114 -0.05568 0.000001000.00000 81 D35 -0.09114 0.05568 0.000001000.00000 82 D36 -0.05143 0.04178 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03972 0.01389 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05143 -0.04178 0.000001000.00000 87 D41 -0.07509 -0.10076 0.000001000.00000 88 D42 -0.07953 0.00533 0.000001000.00000 RFO step: Lambda0=4.114615268D-02 Lambda=-2.75391980D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.249 Iteration 1 RMS(Cart)= 0.03305078 RMS(Int)= 0.00078607 Iteration 2 RMS(Cart)= 0.00088163 RMS(Int)= 0.00026153 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00026153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59649 0.01004 0.00000 0.00599 0.00592 2.60242 R2 2.04537 -0.00416 0.00000 -0.00597 -0.00597 2.03940 R3 1.95919 0.02842 0.00000 0.01750 0.01750 1.97668 R4 2.64048 -0.00824 0.00000 -0.00679 -0.00696 2.63352 R5 2.04236 -0.00451 0.00000 -0.00106 -0.00106 2.04130 R6 6.40717 -0.01196 0.00000 0.07006 0.07003 6.47720 R7 2.05004 -0.00649 0.00000 -0.00686 -0.00686 2.04318 R8 2.03990 -0.00673 0.00000 -0.00317 -0.00317 2.03673 R9 2.64048 -0.00824 0.00000 -0.00679 -0.00696 2.63352 R10 2.03990 -0.00673 0.00000 -0.00317 -0.00317 2.03673 R11 2.05004 -0.00649 0.00000 -0.00686 -0.00686 2.04318 R12 2.59649 0.01004 0.00000 0.00599 0.00592 2.60242 R13 2.04236 -0.00451 0.00000 -0.00106 -0.00106 2.04130 R14 1.95919 0.02842 0.00000 0.01750 0.01750 1.97668 R15 2.04537 -0.00416 0.00000 -0.00597 -0.00597 2.03940 R16 7.58393 -0.03236 0.00000 0.20493 0.20511 7.78904 A1 2.02723 0.00526 0.00000 0.01694 0.01681 2.04404 A2 2.23144 -0.01019 0.00000 -0.02502 -0.02521 2.20623 A3 1.97974 0.00637 0.00000 0.01633 0.01632 1.99606 A4 2.19827 0.01243 0.00000 0.01676 0.01652 2.21479 A5 2.04750 -0.00680 0.00000 -0.00685 -0.00701 2.04049 A6 2.03511 -0.00575 0.00000 -0.00763 -0.00779 2.02731 A7 1.00912 -0.00561 0.00000 0.00649 0.00671 1.01583 A8 2.01606 0.00732 0.00000 0.02604 0.02679 2.04285 A9 2.20746 -0.00920 0.00000 -0.01911 -0.01928 2.18818 A10 2.36690 0.00179 0.00000 -0.03065 -0.03107 2.33582 A11 1.72476 -0.00572 0.00000 -0.00947 -0.00970 1.71506 A12 1.98081 0.00415 0.00000 0.00653 0.00562 1.98643 A13 1.00912 -0.00561 0.00000 0.00649 0.00671 1.01583 A14 1.72476 -0.00572 0.00000 -0.00947 -0.00970 1.71506 A15 2.36690 0.00179 0.00000 -0.03065 -0.03107 2.33582 A16 2.20746 -0.00920 0.00000 -0.01911 -0.01928 2.18818 A17 2.01606 0.00732 0.00000 0.02604 0.02679 2.04285 A18 1.98081 0.00415 0.00000 0.00653 0.00562 1.98643 A19 2.19827 0.01243 0.00000 0.01676 0.01652 2.21479 A20 2.03511 -0.00575 0.00000 -0.00763 -0.00779 2.02731 A21 2.04750 -0.00680 0.00000 -0.00685 -0.00701 2.04049 A22 2.23144 -0.01019 0.00000 -0.02502 -0.02521 2.20623 A23 2.02723 0.00526 0.00000 0.01694 0.01681 2.04404 A24 1.97974 0.00637 0.00000 0.01633 0.01632 1.99606 A25 0.85672 -0.00348 0.00000 -0.01504 -0.01502 0.84170 A26 2.41201 -0.00265 0.00000 -0.00252 -0.00244 2.40957 A27 1.74202 -0.00486 0.00000 -0.01917 -0.01939 1.72262 A28 0.85672 -0.00348 0.00000 -0.01504 -0.01502 0.84170 A29 1.74202 -0.00486 0.00000 -0.01917 -0.01939 1.72262 A30 2.41201 -0.00265 0.00000 -0.00252 -0.00244 2.40957 D1 -2.84876 -0.00854 0.00000 0.01939 0.01936 -2.82940 D2 0.36853 -0.00617 0.00000 -0.01767 -0.01766 0.35086 D3 -0.04757 -0.00164 0.00000 0.05393 0.05371 0.00614 D4 -3.11347 0.00072 0.00000 0.01688 0.01669 -3.09678 D5 -1.26463 0.00845 0.00000 -0.04685 -0.04682 -1.31145 D6 2.75940 0.00999 0.00000 -0.00017 0.00005 2.75945 D7 0.06387 0.00240 0.00000 -0.03919 -0.03938 0.02449 D8 1.80174 0.00605 0.00000 -0.01001 -0.01002 1.79172 D9 -0.45741 0.00759 0.00000 0.03668 0.03685 -0.42056 D10 3.13024 0.00001 0.00000 -0.00235 -0.00258 3.12766 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.91071 -0.00570 0.00000 -0.01875 -0.01881 -0.92953 D13 1.48611 -0.00477 0.00000 -0.06284 -0.06231 1.42380 D14 -1.48611 0.00477 0.00000 0.06284 0.06231 -1.42380 D15 0.74477 -0.00093 0.00000 0.04408 0.04350 0.78826 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.91071 0.00570 0.00000 0.01875 0.01881 0.92953 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.74477 0.00093 0.00000 -0.04408 -0.04350 -0.78826 D20 1.26463 -0.00845 0.00000 0.04685 0.04682 1.31145 D21 -1.80174 -0.00605 0.00000 0.01001 0.01002 -1.79172 D22 -0.06387 -0.00240 0.00000 0.03919 0.03938 -0.02449 D23 -3.13024 -0.00001 0.00000 0.00235 0.00258 -3.12766 D24 -2.75940 -0.00999 0.00000 0.00017 -0.00005 -2.75945 D25 0.45741 -0.00759 0.00000 -0.03668 -0.03685 0.42056 D26 0.04757 0.00164 0.00000 -0.05393 -0.05371 -0.00614 D27 2.84876 0.00854 0.00000 -0.01939 -0.01936 2.82940 D28 3.11347 -0.00072 0.00000 -0.01688 -0.01669 3.09678 D29 -0.36853 0.00617 0.00000 0.01767 0.01766 -0.35086 D30 1.12482 -0.00164 0.00000 0.03313 0.03319 1.15801 D31 -1.94108 0.00072 0.00000 -0.00392 -0.00383 -1.94492 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.83092 0.00775 0.00000 0.00808 0.00777 0.83870 D34 -1.66517 0.00780 0.00000 0.01465 0.01452 -1.65064 D35 1.66517 -0.00780 0.00000 -0.01465 -0.01452 1.65064 D36 -0.64551 -0.00005 0.00000 -0.00657 -0.00675 -0.65226 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.83092 -0.00775 0.00000 -0.00808 -0.00777 -0.83870 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.64551 0.00005 0.00000 0.00657 0.00675 0.65226 D41 -1.12482 0.00164 0.00000 -0.03313 -0.03319 -1.15801 D42 1.94108 -0.00072 0.00000 0.00392 0.00383 1.94492 Item Value Threshold Converged? Maximum Force 0.032364 0.000450 NO RMS Force 0.008165 0.000300 NO Maximum Displacement 0.107276 0.001800 NO RMS Displacement 0.033661 0.001200 NO Predicted change in Energy= 4.094829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031278 0.212400 -0.275814 2 6 0 -1.299851 -0.426947 0.700282 3 6 0 -0.461758 0.167216 1.641921 4 6 0 0.461758 -0.167216 -1.641921 5 6 0 1.299851 0.426947 -0.700282 6 6 0 2.031278 -0.212400 0.275814 7 1 0 -2.842686 -0.340385 -0.723836 8 1 0 -1.351517 -1.505694 0.722210 9 1 0 1.351517 1.505694 -0.722210 10 1 0 2.059646 -1.242423 0.455809 11 1 0 2.842686 0.340385 0.723836 12 1 0 -2.059646 1.242423 -0.455809 13 1 0 -0.252647 -0.397622 2.539826 14 1 0 -0.289923 1.226302 1.744117 15 1 0 0.289923 -1.226302 -1.744117 16 1 0 0.252647 0.397622 -2.539826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377139 0.000000 3 C 2.478536 1.393597 0.000000 4 C 2.868028 2.942217 3.427585 0.000000 5 C 3.364910 3.073950 2.942217 1.393597 0.000000 6 C 4.121784 3.364910 2.868028 2.478536 1.377139 7 H 1.079203 2.101415 3.394596 3.433980 4.213071 8 H 2.099994 1.080207 2.106221 3.266283 3.576079 9 H 3.648997 3.576079 3.266283 2.106221 1.080207 10 H 4.403116 3.465687 3.122726 2.847768 2.168093 11 H 4.977068 4.213071 3.433980 3.394596 2.101415 12 H 1.046016 2.168093 2.847768 3.122726 3.465687 13 H 3.385776 2.116936 1.081204 4.248584 3.686254 14 H 2.853144 2.200631 1.077792 3.737936 3.023481 15 H 3.100605 3.023481 3.737936 1.077792 2.200631 16 H 3.221238 3.686254 4.248584 1.081204 2.116936 6 7 8 9 10 6 C 0.000000 7 H 4.977068 0.000000 8 H 3.648997 2.381718 0.000000 9 H 2.099994 4.582505 4.296650 0.000000 10 H 1.046016 5.122313 3.431663 3.072673 0.000000 11 H 1.079203 5.906155 4.582505 2.381718 1.786133 12 H 4.403116 1.786133 3.072673 3.431663 4.896332 13 H 3.221238 4.166901 2.395635 4.103271 3.225448 14 H 3.100605 3.880966 3.104043 2.975761 3.643462 15 H 2.853144 3.411607 2.975761 3.104043 2.823447 16 H 3.385776 3.663819 4.103271 2.395635 3.863783 11 12 13 14 15 11 H 0.000000 12 H 5.122313 0.000000 13 H 3.663819 3.863783 0.000000 14 H 3.411607 2.823447 1.808776 0.000000 15 H 3.880966 3.643462 4.396960 4.303401 0.000000 16 H 4.166901 3.225448 5.166295 4.396960 1.808776 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031278 0.212400 -0.275814 2 6 0 -1.299851 -0.426947 0.700282 3 6 0 -0.461758 0.167216 1.641921 4 6 0 0.461758 -0.167216 -1.641921 5 6 0 1.299851 0.426947 -0.700282 6 6 0 2.031278 -0.212400 0.275814 7 1 0 -2.842686 -0.340385 -0.723836 8 1 0 -1.351517 -1.505694 0.722210 9 1 0 1.351517 1.505694 -0.722210 10 1 0 2.059646 -1.242423 0.455809 11 1 0 2.842686 0.340385 0.723836 12 1 0 -2.059646 1.242423 -0.455809 13 1 0 -0.252647 -0.397622 2.539826 14 1 0 -0.289923 1.226302 1.744117 15 1 0 0.289923 -1.226302 -1.744117 16 1 0 0.252647 0.397622 -2.539826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6060615 2.5465906 1.8474677 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7133081624 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.537855864 A.U. after 10 cycles Convg = 0.2849D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017393609 -0.034525805 -0.005004455 2 6 0.005819842 0.018770978 0.016086878 3 6 0.005039923 -0.013895963 0.000436533 4 6 -0.005039923 0.013895963 -0.000436533 5 6 -0.005819842 -0.018770978 -0.016086878 6 6 -0.017393609 0.034525805 0.005004455 7 1 0.009441737 -0.000550304 -0.009256437 8 1 -0.007356714 0.003987329 0.005131224 9 1 0.007356714 -0.003987329 -0.005131224 10 1 -0.004643559 -0.021681555 -0.005129194 11 1 -0.009441737 0.000550304 0.009256437 12 1 0.004643559 0.021681555 0.005129194 13 1 0.007842799 0.000368673 -0.007530825 14 1 -0.006533343 -0.003380034 -0.007049972 15 1 0.006533343 0.003380034 0.007049972 16 1 -0.007842799 -0.000368673 0.007530825 ------------------------------------------------------------------- Cartesian Forces: Max 0.034525805 RMS 0.011893489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032170844 RMS 0.006710733 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 4 5 6 7 8 Eigenvalues --- -0.00377 0.00494 0.01050 0.01504 0.01917 Eigenvalues --- 0.02067 0.02344 0.02353 0.02637 0.02718 Eigenvalues --- 0.03046 0.03289 0.03711 0.03716 0.06120 Eigenvalues --- 0.06537 0.09182 0.09761 0.10388 0.10858 Eigenvalues --- 0.11665 0.11822 0.13303 0.13888 0.15988 Eigenvalues --- 0.16013 0.17153 0.22218 0.34278 0.34427 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34494 Eigenvalues --- 0.34598 0.34724 0.40268 0.45433 0.46686 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00051 -0.00517 -0.02044 -0.00403 0.00311 R6 R7 R8 R9 R10 1 0.22064 -0.00221 0.00446 -0.00403 0.00446 R11 R12 R13 R14 R15 1 -0.00221 0.00051 0.00311 -0.02044 -0.00517 R16 A1 A2 A3 A4 1 0.81703 -0.00153 -0.02901 0.03611 -0.00247 A5 A6 A7 A8 A9 1 -0.00058 0.00640 0.05315 -0.01108 0.01492 A10 A11 A12 A13 A14 1 -0.07282 0.00523 0.00624 0.05315 0.00523 A15 A16 A17 A18 A19 1 -0.07282 0.01492 -0.01108 0.00624 -0.00247 A20 A21 A22 A23 A24 1 0.00640 -0.00058 -0.02901 -0.00153 0.03611 A25 A26 A27 A28 A29 1 -0.03930 0.00969 -0.02112 -0.03930 -0.02112 A30 D1 D2 D3 D4 1 0.00969 0.11909 0.00990 0.14824 0.03904 D5 D6 D7 D8 D9 1 -0.17671 -0.10370 -0.13439 -0.06837 0.00464 D10 D11 D12 D13 D14 1 -0.02604 0.00000 -0.00040 -0.06571 0.06571 D15 D16 D17 D18 D19 1 0.06532 0.00000 0.00040 0.00000 -0.06532 D20 D21 D22 D23 D24 1 0.17671 0.06837 0.13439 0.02604 0.10370 D25 D26 D27 D28 D29 1 -0.00464 -0.14824 -0.11909 -0.03904 -0.00990 D30 D31 D32 D33 D34 1 0.10071 -0.00849 0.00000 -0.00334 -0.05897 D35 D36 D37 D38 D39 1 0.05897 0.05564 0.00000 0.00334 0.00000 D40 D41 D42 1 -0.05564 -0.10071 0.00849 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03799 0.00051 -0.03905 -0.00377 2 R2 0.00073 -0.00517 0.00000 0.00494 3 R3 -0.00238 -0.02044 0.00000 0.01050 4 R4 -0.03717 -0.00403 0.01018 0.01504 5 R5 -0.00092 0.00311 0.00000 0.01917 6 R6 0.64390 0.22064 0.00262 0.02067 7 R7 -0.00280 -0.00221 0.00745 0.02344 8 R8 -0.00257 0.00446 0.00000 0.02353 9 R9 -0.03717 -0.00403 0.00000 0.02637 10 R10 -0.00257 0.00446 -0.00671 0.02718 11 R11 -0.00280 -0.00221 0.00000 0.03046 12 R12 0.03799 0.00051 -0.00205 0.03289 13 R13 -0.00092 0.00311 0.00000 0.03711 14 R14 -0.00238 -0.02044 -0.00755 0.03716 15 R15 0.00073 -0.00517 -0.01740 0.06120 16 R16 -0.64333 0.81703 0.00000 0.06537 17 A1 -0.00563 -0.00153 -0.00704 0.09182 18 A2 0.00089 -0.02901 0.00000 0.09761 19 A3 -0.01016 0.03611 0.00000 0.10388 20 A4 0.01421 -0.00247 -0.00552 0.10858 21 A5 -0.01001 -0.00058 0.00000 0.11665 22 A6 -0.00428 0.00640 0.00281 0.11822 23 A7 -0.09586 0.05315 -0.02073 0.13303 24 A8 0.00774 -0.01108 0.00000 0.13888 25 A9 0.00580 0.01492 0.00000 0.15988 26 A10 0.02741 -0.07282 -0.00169 0.16013 27 A11 -0.00301 0.00523 0.00000 0.17153 28 A12 0.01265 0.00624 0.01871 0.22218 29 A13 -0.09586 0.05315 -0.00791 0.34278 30 A14 -0.00301 0.00523 -0.00242 0.34427 31 A15 0.02741 -0.07282 0.00000 0.34436 32 A16 0.00580 0.01492 0.00000 0.34436 33 A17 0.00774 -0.01108 0.00000 0.34440 34 A18 0.01265 0.00624 0.00000 0.34440 35 A19 0.01421 -0.00247 -0.00369 0.34494 36 A20 -0.00428 0.00640 0.00000 0.34598 37 A21 -0.01001 -0.00058 -0.01154 0.34724 38 A22 0.00089 -0.02901 0.02143 0.40268 39 A23 -0.00563 -0.00153 -0.01427 0.45433 40 A24 -0.01016 0.03611 0.01071 0.46686 41 A25 0.07427 -0.03930 0.00000 0.49083 42 A26 -0.01529 0.00969 0.00000 0.49083 43 A27 -0.00098 -0.02112 0.000001000.00000 44 A28 0.07427 -0.03930 0.000001000.00000 45 A29 -0.00098 -0.02112 0.000001000.00000 46 A30 -0.01529 0.00969 0.000001000.00000 47 D1 0.05294 0.11909 0.000001000.00000 48 D2 0.05598 0.00990 0.000001000.00000 49 D3 -0.00926 0.14824 0.000001000.00000 50 D4 -0.00622 0.03904 0.000001000.00000 51 D5 0.08432 -0.17671 0.000001000.00000 52 D6 0.07146 -0.10370 0.000001000.00000 53 D7 -0.00896 -0.13439 0.000001000.00000 54 D8 0.08118 -0.06837 0.000001000.00000 55 D9 0.06832 0.00464 0.000001000.00000 56 D10 -0.01210 -0.02604 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03600 -0.00040 0.000001000.00000 59 D13 0.08614 -0.06571 0.000001000.00000 60 D14 -0.08614 0.06571 0.000001000.00000 61 D15 -0.05014 0.06532 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03600 0.00040 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05014 -0.06532 0.000001000.00000 66 D20 -0.08432 0.17671 0.000001000.00000 67 D21 -0.08118 0.06837 0.000001000.00000 68 D22 0.00896 0.13439 0.000001000.00000 69 D23 0.01210 0.02604 0.000001000.00000 70 D24 -0.07146 0.10370 0.000001000.00000 71 D25 -0.06832 -0.00464 0.000001000.00000 72 D26 0.00926 -0.14824 0.000001000.00000 73 D27 -0.05294 -0.11909 0.000001000.00000 74 D28 0.00622 -0.03904 0.000001000.00000 75 D29 -0.05598 -0.00990 0.000001000.00000 76 D30 0.07732 0.10071 0.000001000.00000 77 D31 0.08036 -0.00849 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04200 -0.00334 0.000001000.00000 80 D34 0.09321 -0.05897 0.000001000.00000 81 D35 -0.09321 0.05897 0.000001000.00000 82 D36 -0.05120 0.05564 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04200 0.00334 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05120 -0.05564 0.000001000.00000 87 D41 -0.07732 -0.10071 0.000001000.00000 88 D42 -0.08036 0.00849 0.000001000.00000 RFO step: Lambda0=3.720895621D-02 Lambda=-1.80065444D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.278 Iteration 1 RMS(Cart)= 0.03459493 RMS(Int)= 0.00104749 Iteration 2 RMS(Cart)= 0.00134920 RMS(Int)= 0.00028974 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00028974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60242 0.00665 0.00000 0.00222 0.00207 2.60448 R2 2.03940 -0.00297 0.00000 -0.00496 -0.00496 2.03444 R3 1.97668 0.02034 0.00000 0.00874 0.00874 1.98543 R4 2.63352 -0.00701 0.00000 -0.00843 -0.00869 2.62483 R5 2.04130 -0.00353 0.00000 -0.00097 -0.00097 2.04032 R6 6.47720 -0.01120 0.00000 0.06834 0.06841 6.54561 R7 2.04318 -0.00493 0.00000 -0.00601 -0.00601 2.03717 R8 2.03673 -0.00503 0.00000 -0.00208 -0.00208 2.03465 R9 2.63352 -0.00701 0.00000 -0.00843 -0.00869 2.62483 R10 2.03673 -0.00503 0.00000 -0.00208 -0.00208 2.03465 R11 2.04318 -0.00493 0.00000 -0.00601 -0.00601 2.03717 R12 2.60242 0.00665 0.00000 0.00222 0.00207 2.60448 R13 2.04130 -0.00353 0.00000 -0.00097 -0.00097 2.04032 R14 1.97668 0.02034 0.00000 0.00874 0.00874 1.98543 R15 2.03940 -0.00297 0.00000 -0.00496 -0.00496 2.03444 R16 7.78904 -0.03217 0.00000 0.20840 0.20862 7.99766 A1 2.04404 0.00336 0.00000 0.01220 0.01216 2.05620 A2 2.20623 -0.00786 0.00000 -0.02801 -0.02814 2.17809 A3 1.99606 0.00554 0.00000 0.02239 0.02234 2.01840 A4 2.21479 0.00878 0.00000 0.00914 0.00882 2.22361 A5 2.04049 -0.00525 0.00000 -0.00672 -0.00690 2.03359 A6 2.02731 -0.00360 0.00000 -0.00115 -0.00133 2.02599 A7 1.01583 -0.00419 0.00000 0.00837 0.00850 1.02433 A8 2.04285 0.00506 0.00000 0.01749 0.01815 2.06101 A9 2.18818 -0.00721 0.00000 -0.01341 -0.01364 2.17454 A10 2.33582 0.00093 0.00000 -0.03870 -0.03902 2.29680 A11 1.71506 -0.00484 0.00000 -0.01141 -0.01170 1.70336 A12 1.98643 0.00398 0.00000 0.01171 0.01057 1.99700 A13 1.01583 -0.00419 0.00000 0.00837 0.00850 1.02433 A14 1.71506 -0.00484 0.00000 -0.01141 -0.01170 1.70336 A15 2.33582 0.00093 0.00000 -0.03870 -0.03902 2.29680 A16 2.18818 -0.00721 0.00000 -0.01341 -0.01364 2.17454 A17 2.04285 0.00506 0.00000 0.01749 0.01815 2.06101 A18 1.98643 0.00398 0.00000 0.01171 0.01057 1.99700 A19 2.21479 0.00878 0.00000 0.00914 0.00882 2.22361 A20 2.02731 -0.00360 0.00000 -0.00115 -0.00133 2.02599 A21 2.04049 -0.00525 0.00000 -0.00672 -0.00690 2.03359 A22 2.20623 -0.00786 0.00000 -0.02801 -0.02814 2.17809 A23 2.04404 0.00336 0.00000 0.01220 0.01216 2.05620 A24 1.99606 0.00554 0.00000 0.02239 0.02234 2.01840 A25 0.84170 -0.00166 0.00000 -0.01443 -0.01457 0.82713 A26 2.40957 -0.00302 0.00000 -0.00942 -0.00927 2.40030 A27 1.72262 -0.00401 0.00000 -0.01675 -0.01693 1.70569 A28 0.84170 -0.00166 0.00000 -0.01443 -0.01457 0.82713 A29 1.72262 -0.00401 0.00000 -0.01675 -0.01693 1.70569 A30 2.40957 -0.00302 0.00000 -0.00942 -0.00927 2.40030 D1 -2.82940 -0.00796 0.00000 0.01527 0.01511 -2.81429 D2 0.35086 -0.00557 0.00000 -0.02601 -0.02602 0.32484 D3 0.00614 -0.00263 0.00000 0.04640 0.04619 0.05233 D4 -3.09678 -0.00024 0.00000 0.00513 0.00506 -3.09172 D5 -1.31145 0.00746 0.00000 -0.05140 -0.05139 -1.36284 D6 2.75945 0.00908 0.00000 0.00004 0.00032 2.75977 D7 0.02449 0.00249 0.00000 -0.04998 -0.05021 -0.02572 D8 1.79172 0.00506 0.00000 -0.01051 -0.01052 1.78120 D9 -0.42056 0.00667 0.00000 0.04093 0.04118 -0.37938 D10 3.12766 0.00009 0.00000 -0.00908 -0.00934 3.11832 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.92953 -0.00432 0.00000 -0.01099 -0.01111 -0.94063 D13 1.42380 -0.00331 0.00000 -0.05180 -0.05120 1.37260 D14 -1.42380 0.00331 0.00000 0.05180 0.05120 -1.37260 D15 0.78826 -0.00101 0.00000 0.04080 0.04010 0.82836 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.92953 0.00432 0.00000 0.01099 0.01111 0.94063 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.78826 0.00101 0.00000 -0.04080 -0.04010 -0.82836 D20 1.31145 -0.00746 0.00000 0.05140 0.05139 1.36284 D21 -1.79172 -0.00506 0.00000 0.01051 0.01052 -1.78120 D22 -0.02449 -0.00249 0.00000 0.04998 0.05021 0.02572 D23 -3.12766 -0.00009 0.00000 0.00908 0.00934 -3.11832 D24 -2.75945 -0.00908 0.00000 -0.00004 -0.00032 -2.75977 D25 0.42056 -0.00667 0.00000 -0.04093 -0.04118 0.37938 D26 -0.00614 0.00263 0.00000 -0.04640 -0.04619 -0.05233 D27 2.82940 0.00796 0.00000 -0.01527 -0.01511 2.81429 D28 3.09678 0.00024 0.00000 -0.00513 -0.00506 3.09172 D29 -0.35086 0.00557 0.00000 0.02601 0.02602 -0.32484 D30 1.15801 -0.00159 0.00000 0.03542 0.03533 1.19334 D31 -1.94492 0.00080 0.00000 -0.00586 -0.00580 -1.95071 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.83870 0.00628 0.00000 0.01469 0.01445 0.85315 D34 -1.65064 0.00702 0.00000 0.01399 0.01383 -1.63681 D35 1.65064 -0.00702 0.00000 -0.01399 -0.01383 1.63681 D36 -0.65226 -0.00074 0.00000 0.00070 0.00062 -0.65164 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.83870 -0.00628 0.00000 -0.01469 -0.01445 -0.85315 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.65226 0.00074 0.00000 -0.00070 -0.00062 0.65164 D41 -1.15801 0.00159 0.00000 -0.03542 -0.03533 -1.19334 D42 1.94492 -0.00080 0.00000 0.00586 0.00580 1.95071 Item Value Threshold Converged? Maximum Force 0.032171 0.000450 NO RMS Force 0.006711 0.000300 NO Maximum Displacement 0.109191 0.001800 NO RMS Displacement 0.035685 0.001200 NO Predicted change in Energy= 5.712468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.089059 0.215231 -0.259509 2 6 0 -1.328320 -0.418191 0.699436 3 6 0 -0.503534 0.172718 1.648052 4 6 0 0.503534 -0.172718 -1.648052 5 6 0 1.328320 0.418191 -0.699436 6 6 0 2.089059 -0.215231 0.259509 7 1 0 -2.894775 -0.339724 -0.708809 8 1 0 -1.378492 -1.496525 0.719744 9 1 0 1.378492 1.496525 -0.719744 10 1 0 2.104944 -1.252928 0.423159 11 1 0 2.894775 0.339724 0.708809 12 1 0 -2.104944 1.252928 -0.423159 13 1 0 -0.261709 -0.392936 2.533315 14 1 0 -0.336422 1.232587 1.737583 15 1 0 0.336422 -1.232587 -1.737583 16 1 0 0.261709 0.392936 -2.533315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378232 0.000000 3 C 2.480824 1.388999 0.000000 4 C 2.966495 2.987750 3.463786 0.000000 5 C 3.451551 3.116747 2.987750 1.388999 0.000000 6 C 4.232180 3.451551 2.966495 2.480824 1.378232 7 H 1.076579 2.107865 3.396384 3.529670 4.290577 8 H 2.096175 1.079691 2.100876 3.301658 3.606527 9 H 3.725243 3.606527 3.301658 2.100876 1.079691 10 H 4.495686 3.544068 3.215119 2.832188 2.157778 11 H 5.078557 4.290577 3.529670 3.396384 2.107865 12 H 1.050643 2.157778 2.832188 3.215119 3.544068 13 H 3.392484 2.121653 1.078024 4.256516 3.692804 14 H 2.845193 2.187848 1.076692 3.760709 3.061645 15 H 3.188077 3.061645 3.760709 1.076692 2.187848 16 H 3.275345 3.692804 4.256516 1.078024 2.121653 6 7 8 9 10 6 C 0.000000 7 H 5.078557 0.000000 8 H 3.725243 2.382870 0.000000 9 H 2.096175 4.651100 4.316414 0.000000 10 H 1.050643 5.206965 3.504515 3.064874 0.000000 11 H 1.076579 5.999182 4.651100 2.382870 1.800547 12 H 4.495686 1.800547 3.064874 3.504515 4.971794 13 H 3.275345 4.176990 2.398782 4.103988 3.285330 14 H 3.188077 3.873263 3.093535 3.008163 3.723677 15 H 2.845193 3.506596 3.008163 3.093535 2.792291 16 H 3.392484 3.718737 4.103988 2.398782 3.853197 11 12 13 14 15 11 H 0.000000 12 H 5.206965 0.000000 13 H 3.718737 3.853197 0.000000 14 H 3.506596 2.792291 1.811380 0.000000 15 H 3.873263 3.723677 4.393557 4.313534 0.000000 16 H 4.176990 3.285330 5.153864 4.393557 1.811380 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.089059 0.215231 -0.259509 2 6 0 -1.328320 -0.418191 0.699436 3 6 0 -0.503534 0.172718 1.648052 4 6 0 0.503534 -0.172718 -1.648052 5 6 0 1.328320 0.418191 -0.699436 6 6 0 2.089059 -0.215231 0.259509 7 1 0 -2.894775 -0.339724 -0.708809 8 1 0 -1.378492 -1.496525 0.719744 9 1 0 1.378492 1.496525 -0.719744 10 1 0 2.104944 -1.252928 0.423159 11 1 0 2.894775 0.339724 0.708809 12 1 0 -2.104944 1.252928 -0.423159 13 1 0 -0.261709 -0.392936 2.533315 14 1 0 -0.336422 1.232587 1.737583 15 1 0 0.336422 -1.232587 -1.737583 16 1 0 0.261709 0.392936 -2.533315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6425541 2.4194014 1.7844113 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1581739719 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.532148251 A.U. after 10 cycles Convg = 0.9972D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022419571 -0.027202145 -0.002719411 2 6 0.000916092 0.012605021 0.015087784 3 6 0.007203800 -0.009549658 -0.001625209 4 6 -0.007203800 0.009549658 0.001625209 5 6 -0.000916092 -0.012605021 -0.015087784 6 6 -0.022419571 0.027202145 0.002719411 7 1 0.008105767 -0.000360311 -0.009223475 8 1 -0.006418047 0.003114236 0.004780462 9 1 0.006418047 -0.003114236 -0.004780462 10 1 -0.002465618 -0.017434417 -0.003849947 11 1 -0.008105767 0.000360311 0.009223475 12 1 0.002465618 0.017434417 0.003849947 13 1 0.006554962 -0.000428032 -0.006249543 14 1 -0.005756487 -0.002675724 -0.005322295 15 1 0.005756487 0.002675724 0.005322295 16 1 -0.006554962 0.000428032 0.006249543 ------------------------------------------------------------------- Cartesian Forces: Max 0.027202145 RMS 0.010172323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031267893 RMS 0.005809423 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 --- -0.00293 0.00484 0.01077 0.01428 0.01928 Eigenvalues --- 0.02091 0.02352 0.02364 0.02819 0.02827 Eigenvalues --- 0.03074 0.03286 0.03734 0.03827 0.06130 Eigenvalues --- 0.06412 0.09129 0.09499 0.10287 0.10931 Eigenvalues --- 0.11732 0.11844 0.13406 0.13986 0.16000 Eigenvalues --- 0.16019 0.17146 0.22161 0.34283 0.34426 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34491 Eigenvalues --- 0.34598 0.34711 0.40213 0.45647 0.46706 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00501 -0.00381 -0.00857 -0.00190 0.00193 R6 R7 R8 R9 R10 1 0.25660 -0.00066 0.00218 -0.00190 0.00218 R11 R12 R13 R14 R15 1 -0.00066 0.00501 0.00193 -0.00857 -0.00381 R16 A1 A2 A3 A4 1 0.83182 -0.00270 -0.01723 0.03196 -0.00310 A5 A6 A7 A8 A9 1 -0.00008 0.00301 0.05673 -0.01062 0.01144 A10 A11 A12 A13 A14 1 -0.08630 0.00101 0.01178 0.05673 0.00101 A15 A16 A17 A18 A19 1 -0.08630 0.01144 -0.01062 0.01178 -0.00310 A20 A21 A22 A23 A24 1 0.00301 -0.00008 -0.01723 -0.00270 0.03196 A25 A26 A27 A28 A29 1 -0.03520 -0.01010 -0.01710 -0.03520 -0.01710 A30 D1 D2 D3 D4 1 -0.01010 0.08549 -0.00821 0.14369 0.04999 D5 D6 D7 D8 D9 1 -0.16684 -0.08113 -0.12598 -0.07349 0.01223 D10 D11 D12 D13 D14 1 -0.03262 0.00000 -0.00270 -0.06763 0.06763 D15 D16 D17 D18 D19 1 0.06493 0.00000 0.00270 0.00000 -0.06493 D20 D21 D22 D23 D24 1 0.16684 0.07349 0.12598 0.03262 0.08113 D25 D26 D27 D28 D29 1 -0.01223 -0.14369 -0.08549 -0.04999 0.00821 D30 D31 D32 D33 D34 1 0.09403 0.00033 0.00000 -0.01502 -0.03545 D35 D36 D37 D38 D39 1 0.03545 0.02043 0.00000 0.01502 0.00000 D40 D41 D42 1 -0.02043 -0.09403 -0.00033 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03834 0.00501 -0.03700 -0.00293 2 R2 0.00040 -0.00381 0.00000 0.00484 3 R3 -0.00236 -0.00857 0.00000 0.01077 4 R4 -0.03708 -0.00190 -0.01327 0.01428 5 R5 -0.00106 0.00193 0.00000 0.01928 6 R6 0.64826 0.25660 0.00092 0.02091 7 R7 -0.00319 -0.00066 0.00000 0.02352 8 R8 -0.00281 0.00218 0.00498 0.02364 9 R9 -0.03708 -0.00190 0.00000 0.02819 10 R10 -0.00281 0.00218 -0.00627 0.02827 11 R11 -0.00319 -0.00066 0.00000 0.03074 12 R12 0.03834 0.00501 -0.00194 0.03286 13 R13 -0.00106 0.00193 0.00747 0.03734 14 R14 -0.00236 -0.00857 0.00000 0.03827 15 R15 0.00040 -0.00381 -0.01304 0.06130 16 R16 -0.63550 0.83182 0.00000 0.06412 17 A1 -0.00458 -0.00270 -0.00595 0.09129 18 A2 0.00068 -0.01723 0.00000 0.09499 19 A3 -0.00936 0.03196 0.00000 0.10287 20 A4 0.01606 -0.00310 -0.00601 0.10931 21 A5 -0.01221 -0.00008 0.00000 0.11732 22 A6 -0.00385 0.00301 0.00130 0.11844 23 A7 -0.09873 0.05673 -0.01473 0.13406 24 A8 0.00547 -0.01062 0.00000 0.13986 25 A9 0.00454 0.01144 0.00000 0.16000 26 A10 0.02936 -0.08630 -0.00107 0.16019 27 A11 -0.00427 0.00101 0.00000 0.17146 28 A12 0.01397 0.01178 0.01391 0.22161 29 A13 -0.09873 0.05673 -0.00554 0.34283 30 A14 -0.00427 0.00101 -0.00218 0.34426 31 A15 0.02936 -0.08630 0.00000 0.34436 32 A16 0.00454 0.01144 0.00000 0.34436 33 A17 0.00547 -0.01062 0.00000 0.34440 34 A18 0.01397 0.01178 0.00000 0.34440 35 A19 0.01606 -0.00310 -0.00332 0.34491 36 A20 -0.00385 0.00301 0.00000 0.34598 37 A21 -0.01221 -0.00008 -0.00916 0.34711 38 A22 0.00068 -0.01723 0.01857 0.40213 39 A23 -0.00458 -0.00270 -0.01022 0.45647 40 A24 -0.00936 0.03196 0.00812 0.46706 41 A25 0.07490 -0.03520 0.00000 0.49083 42 A26 -0.01713 -0.01010 0.00000 0.49083 43 A27 -0.00071 -0.01710 0.000001000.00000 44 A28 0.07490 -0.03520 0.000001000.00000 45 A29 -0.00071 -0.01710 0.000001000.00000 46 A30 -0.01713 -0.01010 0.000001000.00000 47 D1 0.05411 0.08549 0.000001000.00000 48 D2 0.05525 -0.00821 0.000001000.00000 49 D3 -0.00597 0.14369 0.000001000.00000 50 D4 -0.00482 0.04999 0.000001000.00000 51 D5 0.08325 -0.16684 0.000001000.00000 52 D6 0.07345 -0.08113 0.000001000.00000 53 D7 -0.01081 -0.12598 0.000001000.00000 54 D8 0.08211 -0.07349 0.000001000.00000 55 D9 0.07232 0.01223 0.000001000.00000 56 D10 -0.01194 -0.03262 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03577 -0.00270 0.000001000.00000 59 D13 0.08261 -0.06763 0.000001000.00000 60 D14 -0.08261 0.06763 0.000001000.00000 61 D15 -0.04684 0.06493 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03577 0.00270 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04684 -0.06493 0.000001000.00000 66 D20 -0.08325 0.16684 0.000001000.00000 67 D21 -0.08211 0.07349 0.000001000.00000 68 D22 0.01081 0.12598 0.000001000.00000 69 D23 0.01194 0.03262 0.000001000.00000 70 D24 -0.07345 0.08113 0.000001000.00000 71 D25 -0.07232 -0.01223 0.000001000.00000 72 D26 0.00597 -0.14369 0.000001000.00000 73 D27 -0.05411 -0.08549 0.000001000.00000 74 D28 0.00482 -0.04999 0.000001000.00000 75 D29 -0.05525 0.00821 0.000001000.00000 76 D30 0.08068 0.09403 0.000001000.00000 77 D31 0.08183 0.00033 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04485 -0.01502 0.000001000.00000 80 D34 0.09540 -0.03545 0.000001000.00000 81 D35 -0.09540 0.03545 0.000001000.00000 82 D36 -0.05055 0.02043 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04485 0.01502 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05055 -0.02043 0.000001000.00000 87 D41 -0.08068 -0.09403 0.000001000.00000 88 D42 -0.08183 -0.00033 0.000001000.00000 RFO step: Lambda0=3.555803724D-02 Lambda=-1.53262045D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.270 Iteration 1 RMS(Cart)= 0.03399384 RMS(Int)= 0.00084375 Iteration 2 RMS(Cart)= 0.00090681 RMS(Int)= 0.00033250 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00033250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60448 0.00558 0.00000 0.00323 0.00296 2.60744 R2 2.03444 -0.00203 0.00000 -0.00338 -0.00338 2.03106 R3 1.98543 0.01658 0.00000 0.01097 0.01097 1.99640 R4 2.62483 -0.00472 0.00000 -0.00571 -0.00606 2.61877 R5 2.04032 -0.00272 0.00000 -0.00090 -0.00090 2.03942 R6 6.54561 -0.00999 0.00000 0.09105 0.09123 6.63683 R7 2.03717 -0.00344 0.00000 -0.00417 -0.00417 2.03300 R8 2.03465 -0.00397 0.00000 -0.00218 -0.00218 2.03247 R9 2.62483 -0.00472 0.00000 -0.00571 -0.00606 2.61877 R10 2.03465 -0.00397 0.00000 -0.00218 -0.00218 2.03247 R11 2.03717 -0.00344 0.00000 -0.00417 -0.00417 2.03300 R12 2.60448 0.00558 0.00000 0.00323 0.00296 2.60744 R13 2.04032 -0.00272 0.00000 -0.00090 -0.00090 2.03942 R14 1.98543 0.01658 0.00000 0.01097 0.01097 1.99640 R15 2.03444 -0.00203 0.00000 -0.00338 -0.00338 2.03106 R16 7.99766 -0.03127 0.00000 0.20551 0.20576 8.20342 A1 2.05620 0.00224 0.00000 0.01155 0.01160 2.06780 A2 2.17809 -0.00538 0.00000 -0.01620 -0.01646 2.16163 A3 2.01840 0.00391 0.00000 0.01480 0.01428 2.03268 A4 2.22361 0.00654 0.00000 0.00690 0.00662 2.23023 A5 2.03359 -0.00375 0.00000 -0.00516 -0.00520 2.02839 A6 2.02599 -0.00279 0.00000 -0.00180 -0.00184 2.02415 A7 1.02433 -0.00366 0.00000 0.01083 0.01087 1.03520 A8 2.06101 0.00387 0.00000 0.01532 0.01598 2.07699 A9 2.17454 -0.00573 0.00000 -0.01230 -0.01256 2.16198 A10 2.29680 0.00079 0.00000 -0.04254 -0.04280 2.25400 A11 1.70336 -0.00387 0.00000 -0.01250 -0.01281 1.69055 A12 1.99700 0.00327 0.00000 0.01181 0.01053 2.00753 A13 1.02433 -0.00366 0.00000 0.01083 0.01087 1.03520 A14 1.70336 -0.00387 0.00000 -0.01250 -0.01281 1.69055 A15 2.29680 0.00079 0.00000 -0.04254 -0.04280 2.25400 A16 2.17454 -0.00573 0.00000 -0.01230 -0.01256 2.16198 A17 2.06101 0.00387 0.00000 0.01532 0.01598 2.07699 A18 1.99700 0.00327 0.00000 0.01181 0.01053 2.00753 A19 2.22361 0.00654 0.00000 0.00690 0.00662 2.23023 A20 2.02599 -0.00279 0.00000 -0.00180 -0.00184 2.02415 A21 2.03359 -0.00375 0.00000 -0.00516 -0.00520 2.02839 A22 2.17809 -0.00538 0.00000 -0.01620 -0.01646 2.16163 A23 2.05620 0.00224 0.00000 0.01155 0.01160 2.06780 A24 2.01840 0.00391 0.00000 0.01480 0.01428 2.03268 A25 0.82713 -0.00068 0.00000 -0.00890 -0.00907 0.81806 A26 2.40030 -0.00301 0.00000 -0.02041 -0.02031 2.37999 A27 1.70569 -0.00263 0.00000 -0.01256 -0.01278 1.69291 A28 0.82713 -0.00068 0.00000 -0.00890 -0.00907 0.81806 A29 1.70569 -0.00263 0.00000 -0.01256 -0.01278 1.69291 A30 2.40030 -0.00301 0.00000 -0.02041 -0.02031 2.37999 D1 -2.81429 -0.00756 0.00000 -0.00521 -0.00556 -2.81985 D2 0.32484 -0.00481 0.00000 -0.03578 -0.03597 0.28888 D3 0.05233 -0.00341 0.00000 0.04221 0.04216 0.09449 D4 -3.09172 -0.00066 0.00000 0.01164 0.01175 -3.07997 D5 -1.36284 0.00712 0.00000 -0.04320 -0.04307 -1.40591 D6 2.75977 0.00849 0.00000 0.01078 0.01113 2.77090 D7 -0.02572 0.00292 0.00000 -0.04236 -0.04256 -0.06827 D8 1.78120 0.00439 0.00000 -0.01274 -0.01273 1.76848 D9 -0.37938 0.00576 0.00000 0.04124 0.04148 -0.33790 D10 3.11832 0.00019 0.00000 -0.01189 -0.01221 3.10611 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.94063 -0.00334 0.00000 -0.00962 -0.00976 -0.95039 D13 1.37260 -0.00224 0.00000 -0.04887 -0.04820 1.32440 D14 -1.37260 0.00224 0.00000 0.04887 0.04820 -1.32440 D15 0.82836 -0.00110 0.00000 0.03925 0.03844 0.86680 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.94063 0.00334 0.00000 0.00962 0.00976 0.95039 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.82836 0.00110 0.00000 -0.03925 -0.03844 -0.86680 D20 1.36284 -0.00712 0.00000 0.04320 0.04307 1.40591 D21 -1.78120 -0.00439 0.00000 0.01274 0.01273 -1.76848 D22 0.02572 -0.00292 0.00000 0.04236 0.04256 0.06827 D23 -3.11832 -0.00019 0.00000 0.01189 0.01221 -3.10611 D24 -2.75977 -0.00849 0.00000 -0.01078 -0.01113 -2.77090 D25 0.37938 -0.00576 0.00000 -0.04124 -0.04148 0.33790 D26 -0.05233 0.00341 0.00000 -0.04221 -0.04216 -0.09449 D27 2.81429 0.00756 0.00000 0.00521 0.00556 2.81985 D28 3.09172 0.00066 0.00000 -0.01164 -0.01175 3.07997 D29 -0.32484 0.00481 0.00000 0.03578 0.03597 -0.28888 D30 1.19334 -0.00182 0.00000 0.03055 0.03039 1.22373 D31 -1.95071 0.00093 0.00000 -0.00002 -0.00001 -1.95073 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.85315 0.00471 0.00000 0.00482 0.00473 0.85788 D34 -1.63681 0.00622 0.00000 0.03061 0.03031 -1.60650 D35 1.63681 -0.00622 0.00000 -0.03061 -0.03031 1.60650 D36 -0.65164 -0.00151 0.00000 -0.02579 -0.02558 -0.67722 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.85315 -0.00471 0.00000 -0.00482 -0.00473 -0.85788 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.65164 0.00151 0.00000 0.02579 0.02558 0.67722 D41 -1.19334 0.00182 0.00000 -0.03055 -0.03039 -1.22373 D42 1.95071 -0.00093 0.00000 0.00002 0.00001 1.95073 Item Value Threshold Converged? Maximum Force 0.031268 0.000450 NO RMS Force 0.005809 0.000300 NO Maximum Displacement 0.108069 0.001800 NO RMS Displacement 0.034700 0.001200 NO Predicted change in Energy= 5.744891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146247 0.219201 -0.238286 2 6 0 -1.361412 -0.410074 0.706110 3 6 0 -0.545341 0.177293 1.659763 4 6 0 0.545341 -0.177293 -1.659763 5 6 0 1.361412 0.410074 -0.706110 6 6 0 2.146247 -0.219201 0.238286 7 1 0 -2.938645 -0.340225 -0.701242 8 1 0 -1.408856 -1.488101 0.723818 9 1 0 1.408856 1.488101 -0.723818 10 1 0 2.152063 -1.263587 0.397372 11 1 0 2.938645 0.340225 0.701242 12 1 0 -2.152063 1.263587 -0.397372 13 1 0 -0.267821 -0.390828 2.530165 14 1 0 -0.380270 1.237298 1.736715 15 1 0 0.380270 -1.237298 -1.736715 16 1 0 0.267821 0.390828 -2.530165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379796 0.000000 3 C 2.483394 1.385794 0.000000 4 C 3.069601 3.047499 3.512061 0.000000 5 C 3.543863 3.175025 3.047499 1.385794 0.000000 6 C 4.341062 3.543863 3.069601 2.483394 1.379796 7 H 1.074793 2.114990 3.401480 3.617108 4.365027 8 H 2.093865 1.079216 2.096470 3.349412 3.649952 9 H 3.805864 3.649952 3.349412 2.096470 1.079216 10 H 4.591099 3.628817 3.308437 2.827259 2.154981 11 H 5.172377 4.365027 3.617108 3.401480 2.114990 12 H 1.056448 2.154981 2.827259 3.308437 3.628817 13 H 3.400727 2.126849 1.075815 4.273445 3.710704 14 H 2.838279 2.176837 1.075538 3.793928 3.112098 15 H 3.278714 3.112098 3.793928 1.075538 2.176837 16 H 3.333150 3.710704 4.273445 1.075815 2.126849 6 7 8 9 10 6 C 0.000000 7 H 5.172377 0.000000 8 H 3.805864 2.385093 0.000000 9 H 2.093865 4.716360 4.346600 0.000000 10 H 1.056448 5.289126 3.582892 3.062876 0.000000 11 H 1.074793 6.080502 4.716360 2.385093 1.811977 12 H 4.591099 1.811977 3.062876 3.582892 5.054081 13 H 3.333150 4.192595 2.401845 4.114612 3.341610 14 H 3.278714 3.870077 3.084113 3.052556 3.802759 15 H 2.838279 3.590563 3.052556 3.084113 2.773855 16 H 3.400727 3.763087 4.114612 2.401845 3.854599 11 12 13 14 15 11 H 0.000000 12 H 5.289126 0.000000 13 H 3.763087 3.854599 0.000000 14 H 3.590563 2.773855 1.814663 0.000000 15 H 3.870077 3.802759 4.398046 4.332063 0.000000 16 H 4.192595 3.341610 5.148286 4.398046 1.814663 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146247 0.219201 -0.238286 2 6 0 -1.361412 -0.410074 0.706110 3 6 0 -0.545341 0.177293 1.659763 4 6 0 0.545341 -0.177293 -1.659763 5 6 0 1.361412 0.410074 -0.706110 6 6 0 2.146247 -0.219201 0.238286 7 1 0 -2.938645 -0.340225 -0.701242 8 1 0 -1.408856 -1.488101 0.723818 9 1 0 1.408856 1.488101 -0.723818 10 1 0 2.152063 -1.263587 0.397372 11 1 0 2.938645 0.340225 0.701242 12 1 0 -2.152063 1.263587 -0.397372 13 1 0 -0.267821 -0.390828 2.530165 14 1 0 -0.380270 1.237298 1.736715 15 1 0 0.380270 -1.237298 -1.736715 16 1 0 0.267821 0.390828 -2.530165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6621434 2.2949017 1.7179513 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.4133188073 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.526422542 A.U. after 10 cycles Convg = 0.9105D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026599653 -0.020467044 -0.002455125 2 6 -0.002808180 0.008143863 0.013980236 3 6 0.008703996 -0.006233273 -0.003818285 4 6 -0.008703996 0.006233273 0.003818285 5 6 0.002808180 -0.008143863 -0.013980236 6 6 -0.026599653 0.020467044 0.002455125 7 1 0.006900641 -0.000163464 -0.008263959 8 1 -0.005744904 0.002393809 0.004356813 9 1 0.005744904 -0.002393809 -0.004356813 10 1 -0.000725610 -0.012586127 -0.003693133 11 1 -0.006900641 0.000163464 0.008263959 12 1 0.000725610 0.012586127 0.003693133 13 1 0.005301937 -0.000854683 -0.005360674 14 1 -0.005144412 -0.001883289 -0.003594475 15 1 0.005144412 0.001883289 0.003594475 16 1 -0.005301937 0.000854683 0.005360674 ------------------------------------------------------------------- Cartesian Forces: Max 0.026599653 RMS 0.009078495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030333180 RMS 0.004995701 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 --- -0.00469 0.00475 0.01106 0.01515 0.01998 Eigenvalues --- 0.02108 0.02353 0.02370 0.02946 0.02992 Eigenvalues --- 0.03132 0.03295 0.03747 0.03965 0.06116 Eigenvalues --- 0.06291 0.09112 0.09301 0.10196 0.10960 Eigenvalues --- 0.11753 0.11812 0.13497 0.14051 0.15992 Eigenvalues --- 0.16008 0.17153 0.22121 0.34283 0.34426 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34492 Eigenvalues --- 0.34598 0.34712 0.40264 0.45917 0.46756 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00328 -0.00389 -0.01314 -0.00110 0.00183 R6 R7 R8 R9 R10 1 0.27132 -0.00048 0.00285 -0.00110 0.00285 R11 R12 R13 R14 R15 1 -0.00048 0.00328 0.00183 -0.01314 -0.00389 R16 A1 A2 A3 A4 1 0.84540 -0.00942 -0.01985 0.03658 -0.00937 A5 A6 A7 A8 A9 1 0.00186 0.00538 0.06068 -0.01573 0.01440 A10 A11 A12 A13 A14 1 -0.10197 0.00617 0.01344 0.06068 0.00617 A15 A16 A17 A18 A19 1 -0.10197 0.01440 -0.01573 0.01344 -0.00937 A20 A21 A22 A23 A24 1 0.00538 0.00186 -0.01985 -0.00942 0.03658 A25 A26 A27 A28 A29 1 -0.03310 -0.01862 -0.00804 -0.03310 -0.00804 A30 D1 D2 D3 D4 1 -0.01862 0.07108 -0.01113 0.11470 0.03248 D5 D6 D7 D8 D9 1 -0.16171 -0.06288 -0.11356 -0.07962 0.01922 D10 D11 D12 D13 D14 1 -0.03146 0.00000 -0.00351 -0.06213 0.06213 D15 D16 D17 D18 D19 1 0.05861 0.00000 0.00351 0.00000 -0.05861 D20 D21 D22 D23 D24 1 0.16171 0.07962 0.11356 0.03146 0.06288 D25 D26 D27 D28 D29 1 -0.01922 -0.11470 -0.07108 -0.03248 0.01113 D30 D31 D32 D33 D34 1 0.08778 0.00556 0.00000 -0.00046 -0.03415 D35 D36 D37 D38 D39 1 0.03415 0.03369 0.00000 0.00046 0.00000 D40 D41 D42 1 -0.03369 -0.08778 -0.00556 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03865 0.00328 -0.03569 -0.00469 2 R2 0.00014 -0.00389 0.00000 0.00475 3 R3 -0.00207 -0.01314 0.00000 0.01106 4 R4 -0.03700 -0.00110 0.01127 0.01515 5 R5 -0.00118 0.00183 0.00000 0.01998 6 R6 0.65435 0.27132 0.00047 0.02108 7 R7 -0.00350 -0.00048 0.00000 0.02353 8 R8 -0.00303 0.00285 0.00447 0.02370 9 R9 -0.03700 -0.00110 -0.00636 0.02946 10 R10 -0.00303 0.00285 0.00000 0.02992 11 R11 -0.00350 -0.00048 0.00000 0.03132 12 R12 0.03865 0.00328 -0.00348 0.03295 13 R13 -0.00118 0.00183 0.00778 0.03747 14 R14 -0.00207 -0.01314 0.00000 0.03965 15 R15 0.00014 -0.00389 -0.00977 0.06116 16 R16 -0.62640 0.84540 0.00000 0.06291 17 A1 -0.00237 -0.00942 -0.00518 0.09112 18 A2 0.00082 -0.01985 0.00000 0.09301 19 A3 -0.00900 0.03658 0.00000 0.10196 20 A4 0.01748 -0.00937 -0.00590 0.10960 21 A5 -0.01381 0.00186 0.00000 0.11753 22 A6 -0.00368 0.00538 0.00122 0.11812 23 A7 -0.10112 0.06068 -0.00976 0.13497 24 A8 0.00273 -0.01573 0.00000 0.14051 25 A9 0.00326 0.01440 0.00000 0.15992 26 A10 0.03054 -0.10197 -0.00096 0.16008 27 A11 -0.00548 0.00617 0.00000 0.17153 28 A12 0.01533 0.01344 0.00911 0.22121 29 A13 -0.10112 0.06068 -0.00399 0.34283 30 A14 -0.00548 0.00617 -0.00151 0.34426 31 A15 0.03054 -0.10197 0.00000 0.34436 32 A16 0.00326 0.01440 0.00000 0.34436 33 A17 0.00273 -0.01573 0.00000 0.34440 34 A18 0.01533 0.01344 0.00000 0.34440 35 A19 0.01748 -0.00937 -0.00231 0.34492 36 A20 -0.00368 0.00538 0.00000 0.34598 37 A21 -0.01381 0.00186 -0.00667 0.34712 38 A22 0.00082 -0.01985 0.01333 0.40264 39 A23 -0.00237 -0.00942 -0.00687 0.45917 40 A24 -0.00900 0.03658 0.00559 0.46756 41 A25 0.07591 -0.03310 0.00000 0.49083 42 A26 -0.02000 -0.01862 0.00000 0.49083 43 A27 -0.00123 -0.00804 0.000001000.00000 44 A28 0.07591 -0.03310 0.000001000.00000 45 A29 -0.00123 -0.00804 0.000001000.00000 46 A30 -0.02000 -0.01862 0.000001000.00000 47 D1 0.05430 0.07108 0.000001000.00000 48 D2 0.05385 -0.01113 0.000001000.00000 49 D3 -0.00297 0.11470 0.000001000.00000 50 D4 -0.00342 0.03248 0.000001000.00000 51 D5 0.08169 -0.16171 0.000001000.00000 52 D6 0.07563 -0.06288 0.000001000.00000 53 D7 -0.01267 -0.11356 0.000001000.00000 54 D8 0.08231 -0.07962 0.000001000.00000 55 D9 0.07624 0.01922 0.000001000.00000 56 D10 -0.01205 -0.03146 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03534 -0.00351 0.000001000.00000 59 D13 0.07853 -0.06213 0.000001000.00000 60 D14 -0.07853 0.06213 0.000001000.00000 61 D15 -0.04318 0.05861 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03534 0.00351 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04318 -0.05861 0.000001000.00000 66 D20 -0.08169 0.16171 0.000001000.00000 67 D21 -0.08231 0.07962 0.000001000.00000 68 D22 0.01267 0.11356 0.000001000.00000 69 D23 0.01205 0.03146 0.000001000.00000 70 D24 -0.07563 0.06288 0.000001000.00000 71 D25 -0.07624 -0.01922 0.000001000.00000 72 D26 0.00297 -0.11470 0.000001000.00000 73 D27 -0.05430 -0.07108 0.000001000.00000 74 D28 0.00342 -0.03248 0.000001000.00000 75 D29 -0.05385 0.01113 0.000001000.00000 76 D30 0.08362 0.08778 0.000001000.00000 77 D31 0.08317 0.00556 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04653 -0.00046 0.000001000.00000 80 D34 0.09756 -0.03415 0.000001000.00000 81 D35 -0.09756 0.03415 0.000001000.00000 82 D36 -0.05103 0.03369 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04653 0.00046 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05103 -0.03369 0.000001000.00000 87 D41 -0.08362 -0.08778 0.000001000.00000 88 D42 -0.08317 -0.00556 0.000001000.00000 RFO step: Lambda0=3.342303530D-02 Lambda=-1.15074575D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.279 Iteration 1 RMS(Cart)= 0.03668866 RMS(Int)= 0.00144869 Iteration 2 RMS(Cart)= 0.00200321 RMS(Int)= 0.00034036 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00034036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60744 0.00386 0.00000 0.00197 0.00165 2.60909 R2 2.03106 -0.00144 0.00000 -0.00301 -0.00301 2.02805 R3 1.99640 0.01188 0.00000 0.00634 0.00634 2.00274 R4 2.61877 -0.00319 0.00000 -0.00425 -0.00464 2.61413 R5 2.03942 -0.00207 0.00000 -0.00046 -0.00046 2.03896 R6 6.63683 -0.00909 0.00000 0.10167 0.10189 6.73873 R7 2.03300 -0.00252 0.00000 -0.00346 -0.00346 2.02954 R8 2.03247 -0.00290 0.00000 -0.00117 -0.00117 2.03130 R9 2.61877 -0.00319 0.00000 -0.00425 -0.00464 2.61413 R10 2.03247 -0.00290 0.00000 -0.00117 -0.00117 2.03130 R11 2.03300 -0.00252 0.00000 -0.00346 -0.00346 2.02954 R12 2.60744 0.00386 0.00000 0.00197 0.00165 2.60909 R13 2.03942 -0.00207 0.00000 -0.00046 -0.00046 2.03896 R14 1.99640 0.01188 0.00000 0.00634 0.00634 2.00274 R15 2.03106 -0.00144 0.00000 -0.00301 -0.00301 2.02805 R16 8.20342 -0.03033 0.00000 0.21302 0.21327 8.41669 A1 2.06780 0.00140 0.00000 0.00795 0.00814 2.07594 A2 2.16163 -0.00371 0.00000 -0.01587 -0.01604 2.14559 A3 2.03268 0.00277 0.00000 0.01448 0.01406 2.04673 A4 2.23023 0.00456 0.00000 0.00274 0.00251 2.23274 A5 2.02839 -0.00262 0.00000 -0.00332 -0.00332 2.02507 A6 2.02415 -0.00186 0.00000 -0.00005 -0.00005 2.02410 A7 1.03520 -0.00306 0.00000 0.01365 0.01358 1.04879 A8 2.07699 0.00274 0.00000 0.01031 0.01096 2.08795 A9 2.16198 -0.00434 0.00000 -0.00869 -0.00898 2.15300 A10 2.25400 0.00062 0.00000 -0.04919 -0.04938 2.20462 A11 1.69055 -0.00285 0.00000 -0.00869 -0.00893 1.68162 A12 2.00753 0.00257 0.00000 0.01108 0.00978 2.01730 A13 1.03520 -0.00306 0.00000 0.01365 0.01358 1.04879 A14 1.69055 -0.00285 0.00000 -0.00869 -0.00893 1.68162 A15 2.25400 0.00062 0.00000 -0.04919 -0.04938 2.20462 A16 2.16198 -0.00434 0.00000 -0.00869 -0.00898 2.15300 A17 2.07699 0.00274 0.00000 0.01031 0.01096 2.08795 A18 2.00753 0.00257 0.00000 0.01108 0.00978 2.01730 A19 2.23023 0.00456 0.00000 0.00274 0.00251 2.23274 A20 2.02415 -0.00186 0.00000 -0.00005 -0.00005 2.02410 A21 2.02839 -0.00262 0.00000 -0.00332 -0.00332 2.02507 A22 2.16163 -0.00371 0.00000 -0.01587 -0.01604 2.14559 A23 2.06780 0.00140 0.00000 0.00795 0.00814 2.07594 A24 2.03268 0.00277 0.00000 0.01448 0.01406 2.04673 A25 0.81806 0.00014 0.00000 -0.00612 -0.00640 0.81166 A26 2.37999 -0.00283 0.00000 -0.02452 -0.02436 2.35563 A27 1.69291 -0.00169 0.00000 -0.00649 -0.00661 1.68630 A28 0.81806 0.00014 0.00000 -0.00612 -0.00640 0.81166 A29 1.69291 -0.00169 0.00000 -0.00649 -0.00661 1.68630 A30 2.37999 -0.00283 0.00000 -0.02452 -0.02436 2.35563 D1 -2.81985 -0.00693 0.00000 -0.01205 -0.01244 -2.83229 D2 0.28888 -0.00404 0.00000 -0.03643 -0.03663 0.25224 D3 0.09449 -0.00411 0.00000 0.02489 0.02487 0.11936 D4 -3.07997 -0.00122 0.00000 0.00050 0.00067 -3.07929 D5 -1.40591 0.00656 0.00000 -0.04031 -0.04014 -1.44605 D6 2.77090 0.00771 0.00000 0.01840 0.01877 2.78967 D7 -0.06827 0.00329 0.00000 -0.03469 -0.03488 -0.10316 D8 1.76848 0.00370 0.00000 -0.01592 -0.01590 1.75258 D9 -0.33790 0.00484 0.00000 0.04279 0.04301 -0.29489 D10 3.10611 0.00043 0.00000 -0.01031 -0.01064 3.09547 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.95039 -0.00251 0.00000 -0.00857 -0.00871 -0.95910 D13 1.32440 -0.00135 0.00000 -0.04340 -0.04268 1.28172 D14 -1.32440 0.00135 0.00000 0.04340 0.04268 -1.28172 D15 0.86680 -0.00116 0.00000 0.03482 0.03397 0.90077 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.95039 0.00251 0.00000 0.00857 0.00871 0.95910 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.86680 0.00116 0.00000 -0.03482 -0.03397 -0.90077 D20 1.40591 -0.00656 0.00000 0.04031 0.04014 1.44605 D21 -1.76848 -0.00370 0.00000 0.01592 0.01590 -1.75258 D22 0.06827 -0.00329 0.00000 0.03469 0.03488 0.10316 D23 -3.10611 -0.00043 0.00000 0.01031 0.01064 -3.09547 D24 -2.77090 -0.00771 0.00000 -0.01840 -0.01877 -2.78967 D25 0.33790 -0.00484 0.00000 -0.04279 -0.04301 0.29489 D26 -0.09449 0.00411 0.00000 -0.02489 -0.02487 -0.11936 D27 2.81985 0.00693 0.00000 0.01205 0.01244 2.83229 D28 3.07997 0.00122 0.00000 -0.00050 -0.00067 3.07929 D29 -0.28888 0.00404 0.00000 0.03643 0.03663 -0.25224 D30 1.22373 -0.00197 0.00000 0.02736 0.02712 1.25085 D31 -1.95073 0.00091 0.00000 0.00297 0.00292 -1.94781 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.85788 0.00381 0.00000 0.01274 0.01270 0.87058 D34 -1.60650 0.00536 0.00000 0.03116 0.03085 -1.57565 D35 1.60650 -0.00536 0.00000 -0.03116 -0.03085 1.57565 D36 -0.67722 -0.00155 0.00000 -0.01842 -0.01814 -0.69536 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.85788 -0.00381 0.00000 -0.01274 -0.01270 -0.87058 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.67722 0.00155 0.00000 0.01842 0.01814 0.69536 D41 -1.22373 0.00197 0.00000 -0.02736 -0.02712 -1.25085 D42 1.95073 -0.00091 0.00000 -0.00297 -0.00292 1.94781 Item Value Threshold Converged? Maximum Force 0.030333 0.000450 NO RMS Force 0.004996 0.000300 NO Maximum Displacement 0.111215 0.001800 NO RMS Displacement 0.038403 0.001200 NO Predicted change in Energy= 6.268447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.205099 0.224566 -0.215536 2 6 0 -1.400112 -0.401769 0.715030 3 6 0 -0.591424 0.184863 1.671855 4 6 0 0.591424 -0.184863 -1.671855 5 6 0 1.400112 0.401769 -0.715030 6 6 0 2.205099 -0.224566 0.215536 7 1 0 -2.981777 -0.340367 -0.694470 8 1 0 -1.443706 -1.479761 0.729647 9 1 0 1.443706 1.479761 -0.729647 10 1 0 2.207233 -1.274183 0.362095 11 1 0 2.981777 0.340367 0.694470 12 1 0 -2.207233 1.274183 -0.362095 13 1 0 -0.277078 -0.387302 2.524650 14 1 0 -0.428906 1.245308 1.738871 15 1 0 0.428906 -1.245308 -1.738871 16 1 0 0.277078 0.387302 -2.524650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380672 0.000000 3 C 2.483500 1.383339 0.000000 4 C 3.179471 3.116165 3.565981 0.000000 5 C 3.643960 3.245304 3.116165 1.383339 0.000000 6 C 4.453919 3.643960 3.179471 2.483500 1.380672 7 H 1.073198 2.119464 3.404284 3.707725 4.444338 8 H 2.092324 1.078972 2.094066 3.403781 3.703316 9 H 3.892763 3.703316 3.403781 2.094066 1.078972 10 H 4.695591 3.728083 3.417127 2.816808 2.149525 11 H 5.267372 4.444338 3.707725 3.404284 2.119464 12 H 1.059802 2.149525 2.816808 3.417127 3.728083 13 H 3.405917 2.129821 1.073986 4.290213 3.732443 14 H 2.831340 2.168952 1.074918 3.836602 3.174665 15 H 3.379211 3.174665 3.836602 1.074918 2.168952 16 H 3.394067 3.732443 4.290213 1.073986 2.129821 6 7 8 9 10 6 C 0.000000 7 H 5.267372 0.000000 8 H 3.892763 2.385790 0.000000 9 H 2.092324 4.785290 4.384685 0.000000 10 H 1.059802 5.377189 3.675147 3.059262 0.000000 11 H 1.073198 6.160888 4.785290 2.385790 1.821308 12 H 4.695591 1.821308 3.059262 3.675147 5.148409 13 H 3.394067 4.204799 2.403440 4.127647 3.411012 14 H 3.379211 3.866868 3.078044 3.107286 3.897765 15 H 2.831340 3.680007 3.107286 3.078044 2.752696 16 H 3.405917 3.807781 4.127647 2.403440 3.849588 11 12 13 14 15 11 H 0.000000 12 H 5.377189 0.000000 13 H 3.807781 3.849588 0.000000 14 H 3.680007 2.752696 1.818218 0.000000 15 H 3.866868 3.897765 4.405928 4.362763 0.000000 16 H 4.204799 3.411012 5.138339 4.405928 1.818218 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.205099 0.224566 -0.215536 2 6 0 -1.400112 -0.401769 0.715030 3 6 0 -0.591424 0.184863 1.671855 4 6 0 0.591424 -0.184863 -1.671855 5 6 0 1.400112 0.401769 -0.715030 6 6 0 2.205099 -0.224566 0.215536 7 1 0 -2.981777 -0.340367 -0.694470 8 1 0 -1.443706 -1.479761 0.729647 9 1 0 1.443706 1.479761 -0.729647 10 1 0 2.207233 -1.274183 0.362095 11 1 0 2.981777 0.340367 0.694470 12 1 0 -2.207233 1.274183 -0.362095 13 1 0 -0.277078 -0.387302 2.524650 14 1 0 -0.428906 1.245308 1.738871 15 1 0 0.428906 -1.245308 -1.738871 16 1 0 0.277078 0.387302 -2.524650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6859442 2.1693771 1.6496692 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.6094673192 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.520195954 A.U. after 10 cycles Convg = 0.9493D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029419793 -0.016216006 -0.001993681 2 6 -0.005399397 0.004650503 0.013079652 3 6 0.009840191 -0.004026219 -0.005378885 4 6 -0.009840191 0.004026219 0.005378885 5 6 0.005399397 -0.004650503 -0.013079652 6 6 -0.029419793 0.016216006 0.001993681 7 1 0.005634953 0.000227763 -0.007530312 8 1 -0.004890314 0.001961789 0.003899520 9 1 0.004890314 -0.001961789 -0.003899520 10 1 0.000809946 -0.009819097 -0.002955843 11 1 -0.005634953 -0.000227763 0.007530312 12 1 -0.000809946 0.009819097 0.002955843 13 1 0.004302058 -0.000975457 -0.004361800 14 1 -0.004717201 -0.001462532 -0.002208430 15 1 0.004717201 0.001462532 0.002208430 16 1 -0.004302058 0.000975457 0.004361800 ------------------------------------------------------------------- Cartesian Forces: Max 0.029419793 RMS 0.008663449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029178523 RMS 0.004455442 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 --- -0.00474 0.00465 0.01137 0.01474 0.02070 Eigenvalues --- 0.02126 0.02354 0.02387 0.03054 0.03138 Eigenvalues --- 0.03235 0.03337 0.03753 0.04130 0.06106 Eigenvalues --- 0.06202 0.09163 0.09166 0.10148 0.10999 Eigenvalues --- 0.11721 0.11747 0.13560 0.14078 0.15975 Eigenvalues --- 0.15991 0.17154 0.22023 0.34285 0.34426 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34491 Eigenvalues --- 0.34598 0.34704 0.40289 0.46208 0.46801 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00399 -0.00241 -0.00849 -0.00013 0.00038 R6 R7 R8 R9 R10 1 0.30794 0.00061 0.00163 -0.00013 0.00163 R11 R12 R13 R14 R15 1 0.00061 0.00399 0.00038 -0.00849 -0.00241 R16 A1 A2 A3 A4 1 0.85235 -0.01139 -0.01282 0.03091 -0.01062 A5 A6 A7 A8 A9 1 0.00350 0.00431 0.06349 -0.01464 0.01322 A10 A11 A12 A13 A14 1 -0.11779 0.01122 0.01279 0.06349 0.01122 A15 A16 A17 A18 A19 1 -0.11779 0.01322 -0.01464 0.01279 -0.01062 A20 A21 A22 A23 A24 1 0.00431 0.00350 -0.01282 -0.01139 0.03091 A25 A26 A27 A28 A29 1 -0.02816 -0.03198 0.00272 -0.02816 0.00272 A30 D1 D2 D3 D4 1 -0.03198 0.04471 -0.01746 0.09030 0.02813 D5 D6 D7 D8 D9 1 -0.14977 -0.03497 -0.09240 -0.08761 0.02719 D10 D11 D12 D13 D14 1 -0.03024 0.00000 -0.00835 -0.06376 0.06376 D15 D16 D17 D18 D19 1 0.05542 0.00000 0.00835 0.00000 -0.05542 D20 D21 D22 D23 D24 1 0.14977 0.08761 0.09240 0.03024 0.03497 D25 D26 D27 D28 D29 1 -0.02719 -0.09030 -0.04471 -0.02813 0.01746 D30 D31 D32 D33 D34 1 0.07983 0.01766 0.00000 0.00439 -0.01718 D35 D36 D37 D38 D39 1 0.01718 0.02157 0.00000 -0.00439 0.00000 D40 D41 D42 1 -0.02157 -0.07983 -0.01766 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03874 0.00399 -0.03326 -0.00474 2 R2 -0.00011 -0.00241 0.00000 0.00465 3 R3 -0.00194 -0.00849 0.00000 0.01137 4 R4 -0.03696 -0.00013 0.01234 0.01474 5 R5 -0.00128 0.00038 0.00000 0.02070 6 R6 0.66166 0.30794 -0.00004 0.02126 7 R7 -0.00379 0.00061 0.00000 0.02354 8 R8 -0.00320 0.00163 0.00309 0.02387 9 R9 -0.03696 -0.00013 -0.00662 0.03054 10 R10 -0.00320 0.00163 0.00000 0.03138 11 R11 -0.00379 0.00061 0.00000 0.03235 12 R12 0.03874 0.00399 0.00350 0.03337 13 R13 -0.00128 0.00038 0.00784 0.03753 14 R14 -0.00194 -0.00849 0.00000 0.04130 15 R15 -0.00011 -0.00241 -0.00677 0.06106 16 R16 -0.61571 0.85235 0.00000 0.06202 17 A1 -0.00006 -0.01139 0.00000 0.09163 18 A2 0.00022 -0.01282 -0.00433 0.09166 19 A3 -0.00869 0.03091 0.00000 0.10148 20 A4 0.01852 -0.01062 -0.00547 0.10999 21 A5 -0.01504 0.00350 0.00000 0.11721 22 A6 -0.00355 0.00431 0.00110 0.11747 23 A7 -0.10321 0.06349 -0.00538 0.13560 24 A8 -0.00052 -0.01464 0.00000 0.14078 25 A9 0.00233 0.01322 0.00000 0.15975 26 A10 0.03105 -0.11779 -0.00053 0.15991 27 A11 -0.00670 0.01122 0.00000 0.17154 28 A12 0.01659 0.01279 0.00641 0.22023 29 A13 -0.10321 0.06349 -0.00254 0.34285 30 A14 -0.00670 0.01122 -0.00113 0.34426 31 A15 0.03105 -0.11779 0.00000 0.34436 32 A16 0.00233 0.01322 0.00000 0.34436 33 A17 -0.00052 -0.01464 0.00000 0.34440 34 A18 0.01659 0.01279 0.00000 0.34440 35 A19 0.01852 -0.01062 -0.00199 0.34491 36 A20 -0.00355 0.00431 0.00000 0.34598 37 A21 -0.01504 0.00350 -0.00543 0.34704 38 A22 0.00022 -0.01282 0.01081 0.40289 39 A23 -0.00006 -0.01139 -0.00462 0.46208 40 A24 -0.00869 0.03091 0.00402 0.46801 41 A25 0.07718 -0.02816 0.00000 0.49083 42 A26 -0.02326 -0.03198 0.00000 0.49083 43 A27 -0.00118 0.00272 0.000001000.00000 44 A28 0.07718 -0.02816 0.000001000.00000 45 A29 -0.00118 0.00272 0.000001000.00000 46 A30 -0.02326 -0.03198 0.000001000.00000 47 D1 0.05400 0.04471 0.000001000.00000 48 D2 0.05215 -0.01746 0.000001000.00000 49 D3 -0.00069 0.09030 0.000001000.00000 50 D4 -0.00254 0.02813 0.000001000.00000 51 D5 0.08028 -0.14977 0.000001000.00000 52 D6 0.07814 -0.03497 0.000001000.00000 53 D7 -0.01441 -0.09240 0.000001000.00000 54 D8 0.08245 -0.08761 0.000001000.00000 55 D9 0.08031 0.02719 0.000001000.00000 56 D10 -0.01224 -0.03024 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03456 -0.00835 0.000001000.00000 59 D13 0.07401 -0.06376 0.000001000.00000 60 D14 -0.07401 0.06376 0.000001000.00000 61 D15 -0.03945 0.05542 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03456 0.00835 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03945 -0.05542 0.000001000.00000 66 D20 -0.08028 0.14977 0.000001000.00000 67 D21 -0.08245 0.08761 0.000001000.00000 68 D22 0.01441 0.09240 0.000001000.00000 69 D23 0.01224 0.03024 0.000001000.00000 70 D24 -0.07814 0.03497 0.000001000.00000 71 D25 -0.08031 -0.02719 0.000001000.00000 72 D26 0.00069 -0.09030 0.000001000.00000 73 D27 -0.05400 -0.04471 0.000001000.00000 74 D28 0.00254 -0.02813 0.000001000.00000 75 D29 -0.05215 0.01746 0.000001000.00000 76 D30 0.08654 0.07983 0.000001000.00000 77 D31 0.08469 0.01766 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04831 0.00439 0.000001000.00000 80 D34 0.09954 -0.01718 0.000001000.00000 81 D35 -0.09954 0.01718 0.000001000.00000 82 D36 -0.05123 0.02157 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04831 -0.00439 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05123 -0.02157 0.000001000.00000 87 D41 -0.08654 -0.07983 0.000001000.00000 88 D42 -0.08469 -0.01766 0.000001000.00000 RFO step: Lambda0=3.097441309D-02 Lambda=-1.07799618D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.276 Iteration 1 RMS(Cart)= 0.03850041 RMS(Int)= 0.00084288 Iteration 2 RMS(Cart)= 0.00088762 RMS(Int)= 0.00034338 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00034338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60909 0.00299 0.00000 0.00190 0.00156 2.61065 R2 2.02805 -0.00084 0.00000 -0.00183 -0.00183 2.02622 R3 2.00274 0.00932 0.00000 0.00656 0.00656 2.00929 R4 2.61413 -0.00199 0.00000 -0.00274 -0.00314 2.61100 R5 2.03896 -0.00171 0.00000 -0.00074 -0.00074 2.03822 R6 6.73873 -0.00827 0.00000 0.11989 0.12016 6.85888 R7 2.02954 -0.00168 0.00000 -0.00233 -0.00233 2.02721 R8 2.03130 -0.00229 0.00000 -0.00118 -0.00118 2.03012 R9 2.61413 -0.00199 0.00000 -0.00274 -0.00314 2.61100 R10 2.03130 -0.00229 0.00000 -0.00118 -0.00118 2.03012 R11 2.02954 -0.00168 0.00000 -0.00233 -0.00233 2.02721 R12 2.60909 0.00299 0.00000 0.00190 0.00156 2.61065 R13 2.03896 -0.00171 0.00000 -0.00074 -0.00074 2.03822 R14 2.00274 0.00932 0.00000 0.00656 0.00656 2.00929 R15 2.02805 -0.00084 0.00000 -0.00183 -0.00183 2.02622 R16 8.41669 -0.02918 0.00000 0.20515 0.20538 8.62207 A1 2.07594 0.00091 0.00000 0.00715 0.00749 2.08343 A2 2.14559 -0.00220 0.00000 -0.00955 -0.00976 2.13584 A3 2.04673 0.00155 0.00000 0.00806 0.00747 2.05421 A4 2.23274 0.00335 0.00000 0.00133 0.00116 2.23390 A5 2.02507 -0.00180 0.00000 -0.00176 -0.00170 2.02337 A6 2.02410 -0.00141 0.00000 -0.00011 -0.00005 2.02405 A7 1.04879 -0.00272 0.00000 0.01503 0.01489 1.06367 A8 2.08795 0.00201 0.00000 0.00859 0.00919 2.09714 A9 2.15300 -0.00329 0.00000 -0.00759 -0.00789 2.14511 A10 2.20462 0.00072 0.00000 -0.05270 -0.05281 2.15181 A11 1.68162 -0.00200 0.00000 -0.00479 -0.00495 1.67667 A12 2.01730 0.00190 0.00000 0.00897 0.00778 2.02509 A13 1.04879 -0.00272 0.00000 0.01503 0.01489 1.06367 A14 1.68162 -0.00200 0.00000 -0.00479 -0.00495 1.67667 A15 2.20462 0.00072 0.00000 -0.05270 -0.05281 2.15181 A16 2.15300 -0.00329 0.00000 -0.00759 -0.00789 2.14511 A17 2.08795 0.00201 0.00000 0.00859 0.00919 2.09714 A18 2.01730 0.00190 0.00000 0.00897 0.00778 2.02509 A19 2.23274 0.00335 0.00000 0.00133 0.00116 2.23390 A20 2.02410 -0.00141 0.00000 -0.00011 -0.00005 2.02405 A21 2.02507 -0.00180 0.00000 -0.00176 -0.00170 2.02337 A22 2.14559 -0.00220 0.00000 -0.00955 -0.00976 2.13584 A23 2.07594 0.00091 0.00000 0.00715 0.00749 2.08343 A24 2.04673 0.00155 0.00000 0.00806 0.00747 2.05421 A25 0.81166 0.00061 0.00000 -0.00136 -0.00163 0.81003 A26 2.35563 -0.00254 0.00000 -0.03033 -0.03023 2.32540 A27 1.68630 -0.00074 0.00000 -0.00037 -0.00049 1.68581 A28 0.81166 0.00061 0.00000 -0.00136 -0.00163 0.81003 A29 1.68630 -0.00074 0.00000 -0.00037 -0.00049 1.68581 A30 2.35563 -0.00254 0.00000 -0.03033 -0.03023 2.32540 D1 -2.83229 -0.00626 0.00000 -0.02522 -0.02568 -2.85797 D2 0.25224 -0.00327 0.00000 -0.03721 -0.03748 0.21476 D3 0.11936 -0.00441 0.00000 0.01143 0.01147 0.13083 D4 -3.07929 -0.00142 0.00000 -0.00056 -0.00033 -3.07963 D5 -1.44605 0.00616 0.00000 -0.03160 -0.03138 -1.47743 D6 2.78967 0.00694 0.00000 0.02971 0.03008 2.81975 D7 -0.10316 0.00359 0.00000 -0.02054 -0.02069 -0.12385 D8 1.75258 0.00319 0.00000 -0.01957 -0.01953 1.73305 D9 -0.29489 0.00396 0.00000 0.04174 0.04193 -0.25296 D10 3.09547 0.00061 0.00000 -0.00851 -0.00884 3.08663 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.95910 -0.00192 0.00000 -0.01002 -0.01013 -0.96923 D13 1.28172 -0.00072 0.00000 -0.04022 -0.03951 1.24220 D14 -1.28172 0.00072 0.00000 0.04022 0.03951 -1.24220 D15 0.90077 -0.00120 0.00000 0.03020 0.02939 0.93016 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.95910 0.00192 0.00000 0.01002 0.01013 0.96923 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.90077 0.00120 0.00000 -0.03020 -0.02939 -0.93016 D20 1.44605 -0.00616 0.00000 0.03160 0.03138 1.47743 D21 -1.75258 -0.00319 0.00000 0.01957 0.01953 -1.73305 D22 0.10316 -0.00359 0.00000 0.02054 0.02069 0.12385 D23 -3.09547 -0.00061 0.00000 0.00851 0.00884 -3.08663 D24 -2.78967 -0.00694 0.00000 -0.02971 -0.03008 -2.81975 D25 0.29489 -0.00396 0.00000 -0.04174 -0.04193 0.25296 D26 -0.11936 0.00441 0.00000 -0.01143 -0.01147 -0.13083 D27 2.83229 0.00626 0.00000 0.02522 0.02568 2.85797 D28 3.07929 0.00142 0.00000 0.00056 0.00033 3.07963 D29 -0.25224 0.00327 0.00000 0.03721 0.03748 -0.21476 D30 1.25085 -0.00205 0.00000 0.02209 0.02183 1.27268 D31 -1.94781 0.00094 0.00000 0.01010 0.01003 -1.93777 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.87058 0.00290 0.00000 0.01324 0.01323 0.88381 D34 -1.57565 0.00459 0.00000 0.03975 0.03932 -1.53633 D35 1.57565 -0.00459 0.00000 -0.03975 -0.03932 1.53633 D36 -0.69536 -0.00169 0.00000 -0.02652 -0.02609 -0.72145 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.87058 -0.00290 0.00000 -0.01324 -0.01323 -0.88381 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.69536 0.00169 0.00000 0.02652 0.02609 0.72145 D41 -1.25085 0.00205 0.00000 -0.02209 -0.02183 -1.27268 D42 1.94781 -0.00094 0.00000 -0.01010 -0.01003 1.93777 Item Value Threshold Converged? Maximum Force 0.029179 0.000450 NO RMS Force 0.004455 0.000300 NO Maximum Displacement 0.110205 0.001800 NO RMS Displacement 0.039111 0.001200 NO Predicted change in Energy= 5.693418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261549 0.230803 -0.190954 2 6 0 -1.442149 -0.393417 0.729626 3 6 0 -0.637993 0.193122 1.687929 4 6 0 0.637993 -0.193122 -1.687929 5 6 0 1.442149 0.393417 -0.729626 6 6 0 2.261549 -0.230803 0.190954 7 1 0 -3.018210 -0.339206 -0.693178 8 1 0 -1.479246 -1.471313 0.739534 9 1 0 1.479246 1.471313 -0.739534 10 1 0 2.265551 -1.285367 0.326706 11 1 0 3.018210 0.339206 0.693178 12 1 0 -2.265551 1.285367 -0.326706 13 1 0 -0.284095 -0.383140 2.520680 14 1 0 -0.480741 1.254145 1.748030 15 1 0 0.480741 -1.254145 -1.748030 16 1 0 0.284095 0.383140 -2.520680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381498 0.000000 3 C 2.483456 1.381680 0.000000 4 C 3.290591 3.195573 3.629565 0.000000 5 C 3.746196 3.326816 3.195573 1.381680 0.000000 6 C 4.562603 3.746196 3.290591 2.483456 1.381498 7 H 1.072229 2.123977 3.408589 3.791925 4.520273 8 H 2.091652 1.078579 2.092248 3.465408 3.764332 9 H 3.979114 3.764332 3.465408 2.092248 1.078579 10 H 4.802226 3.834704 3.531207 2.810818 2.147590 11 H 5.354372 4.520273 3.791925 3.408589 2.123977 12 H 1.063273 2.147590 2.810818 3.531207 3.834704 13 H 3.411776 2.132855 1.072752 4.312626 3.761310 14 H 2.824565 2.162386 1.074295 3.892553 3.252252 15 H 3.485644 3.252252 3.892553 1.074295 2.162386 16 H 3.454147 3.761310 4.312626 1.072752 2.132855 6 7 8 9 10 6 C 0.000000 7 H 5.354372 0.000000 8 H 3.979114 2.388041 0.000000 9 H 2.091652 4.848426 4.427116 0.000000 10 H 1.063273 5.463837 3.772069 3.058501 0.000000 11 H 1.072229 6.230618 4.848426 2.388041 1.827576 12 H 4.802226 1.827576 3.058501 3.772069 5.250381 13 H 3.454147 4.219740 2.405200 4.144558 3.482561 14 H 3.485644 3.864843 3.072816 3.174380 4.001425 15 H 2.824565 3.767292 3.174380 3.072816 2.736978 16 H 3.411776 3.842755 4.144558 2.405200 3.849375 11 12 13 14 15 11 H 0.000000 12 H 5.463837 0.000000 13 H 3.842755 3.849375 0.000000 14 H 3.767292 2.736978 1.821087 0.000000 15 H 3.864843 4.001425 4.423292 4.408901 0.000000 16 H 4.219740 3.482561 5.130822 4.423292 1.821087 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261549 0.230803 -0.190954 2 6 0 -1.442149 -0.393417 0.729626 3 6 0 -0.637993 0.193122 1.687929 4 6 0 0.637993 -0.193122 -1.687929 5 6 0 1.442149 0.393417 -0.729626 6 6 0 2.261549 -0.230803 0.190954 7 1 0 -3.018210 -0.339206 -0.693178 8 1 0 -1.479246 -1.471313 0.739534 9 1 0 1.479246 1.471313 -0.739534 10 1 0 2.265551 -1.285367 0.326706 11 1 0 3.018210 0.339206 0.693178 12 1 0 -2.265551 1.285367 -0.326706 13 1 0 -0.284095 -0.383140 2.520680 14 1 0 -0.480741 1.254145 1.748030 15 1 0 0.480741 -1.254145 -1.748030 16 1 0 0.284095 0.383140 -2.520680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6971469 2.0510639 1.5818035 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.7509782622 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.514556020 A.U. after 10 cycles Convg = 0.8529D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030881967 -0.012538994 -0.002131249 2 6 -0.006809828 0.002329924 0.011949178 3 6 0.010349369 -0.002521831 -0.006719051 4 6 -0.010349369 0.002521831 0.006719051 5 6 0.006809828 -0.002329924 -0.011949178 6 6 -0.030881967 0.012538994 0.002131249 7 1 0.004602636 0.000493560 -0.006400941 8 1 -0.004225551 0.001514090 0.003406699 9 1 0.004225551 -0.001514090 -0.003406699 10 1 0.001753617 -0.007086026 -0.002648504 11 1 -0.004602636 -0.000493560 0.006400941 12 1 -0.001753617 0.007086026 0.002648504 13 1 0.003292801 -0.000969382 -0.003576498 14 1 -0.004276978 -0.001004906 -0.001070759 15 1 0.004276978 0.001004906 0.001070759 16 1 -0.003292801 0.000969382 0.003576498 ------------------------------------------------------------------- Cartesian Forces: Max 0.030881967 RMS 0.008337020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027923997 RMS 0.003982165 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 --- -0.00578 0.00456 0.01167 0.01530 0.02144 Eigenvalues --- 0.02172 0.02355 0.02399 0.03111 0.03262 Eigenvalues --- 0.03365 0.03425 0.03780 0.04307 0.06087 Eigenvalues --- 0.06137 0.09081 0.09258 0.10117 0.11014 Eigenvalues --- 0.11641 0.11643 0.13569 0.14064 0.15964 Eigenvalues --- 0.15980 0.17160 0.21939 0.34285 0.34427 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34491 Eigenvalues --- 0.34598 0.34704 0.40340 0.46507 0.46862 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00210 -0.00199 -0.01017 -0.00041 -0.00009 R6 R7 R8 R9 R10 1 0.33430 0.00108 0.00190 -0.00041 0.00190 R11 R12 R13 R14 R15 1 0.00108 0.00210 -0.00009 -0.01017 -0.00199 R16 A1 A2 A3 A4 1 0.85311 -0.01513 -0.01123 0.03005 -0.01413 A5 A6 A7 A8 A9 1 0.00539 0.00630 0.06533 -0.01689 0.01511 A10 A11 A12 A13 A14 1 -0.13104 0.02086 0.01091 0.06533 0.02086 A15 A16 A17 A18 A19 1 -0.13104 0.01511 -0.01689 0.01091 -0.01413 A20 A21 A22 A23 A24 1 0.00630 0.00539 -0.01123 -0.01513 0.03005 A25 A26 A27 A28 A29 1 -0.02430 -0.03908 0.01376 -0.02430 0.01376 A30 D1 D2 D3 D4 1 -0.03908 0.02917 -0.01545 0.06061 0.01599 D5 D6 D7 D8 D9 1 -0.13997 -0.01300 -0.07047 -0.09531 0.03166 D10 D11 D12 D13 D14 1 -0.02581 0.00000 -0.01134 -0.05941 0.05941 D15 D16 D17 D18 D19 1 0.04807 0.00000 0.01134 0.00000 -0.04807 D20 D21 D22 D23 D24 1 0.13997 0.09531 0.07047 0.02581 0.01300 D25 D26 D27 D28 D29 1 -0.03166 -0.06061 -0.02917 -0.01599 0.01545 D30 D31 D32 D33 D34 1 0.07267 0.02806 0.00000 0.01735 -0.01111 D35 D36 D37 D38 D39 1 0.01111 0.02846 0.00000 -0.01735 0.00000 D40 D41 D42 1 -0.02846 -0.07267 -0.02806 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03870 0.00210 -0.03094 -0.00578 2 R2 -0.00027 -0.00199 0.00000 0.00456 3 R3 -0.00169 -0.01017 0.00000 0.01167 4 R4 -0.03697 -0.00041 0.01157 0.01530 5 R5 -0.00136 -0.00009 -0.00032 0.02144 6 R6 0.66982 0.33430 0.00000 0.02172 7 R7 -0.00399 0.00108 0.00000 0.02355 8 R8 -0.00333 0.00190 0.00248 0.02399 9 R9 -0.03697 -0.00041 -0.00767 0.03111 10 R10 -0.00333 0.00190 0.00000 0.03262 11 R11 -0.00399 0.00108 0.00000 0.03365 12 R12 0.03870 0.00210 0.00353 0.03425 13 R13 -0.00136 -0.00009 0.00698 0.03780 14 R14 -0.00169 -0.01017 0.00000 0.04307 15 R15 -0.00027 -0.00199 -0.00461 0.06087 16 R16 -0.60460 0.85311 0.00000 0.06137 17 A1 0.00288 -0.01513 0.00000 0.09081 18 A2 -0.00054 -0.01123 -0.00370 0.09258 19 A3 -0.00892 0.03005 0.00000 0.10117 20 A4 0.01919 -0.01413 -0.00482 0.11014 21 A5 -0.01572 0.00539 0.00000 0.11641 22 A6 -0.00360 0.00630 0.00161 0.11643 23 A7 -0.10481 0.06533 -0.00225 0.13569 24 A8 -0.00411 -0.01689 0.00000 0.14064 25 A9 0.00182 0.01511 0.00000 0.15964 26 A10 0.03089 -0.13104 -0.00043 0.15980 27 A11 -0.00775 0.02086 0.00000 0.17160 28 A12 0.01758 0.01091 0.00387 0.21939 29 A13 -0.10481 0.06533 -0.00169 0.34285 30 A14 -0.00775 0.02086 -0.00075 0.34427 31 A15 0.03089 -0.13104 0.00000 0.34436 32 A16 0.00182 0.01511 0.00000 0.34436 33 A17 -0.00411 -0.01689 0.00000 0.34440 34 A18 0.01758 0.01091 0.00000 0.34440 35 A19 0.01919 -0.01413 -0.00141 0.34491 36 A20 -0.00360 0.00630 0.00000 0.34598 37 A21 -0.01572 0.00539 -0.00405 0.34704 38 A22 -0.00054 -0.01123 0.00764 0.40340 39 A23 0.00288 -0.01513 -0.00316 0.46507 40 A24 -0.00892 0.03005 0.00265 0.46862 41 A25 0.07871 -0.02430 0.00000 0.49083 42 A26 -0.02705 -0.03908 0.00000 0.49083 43 A27 -0.00100 0.01376 0.000001000.00000 44 A28 0.07871 -0.02430 0.000001000.00000 45 A29 -0.00100 0.01376 0.000001000.00000 46 A30 -0.02705 -0.03908 0.000001000.00000 47 D1 0.05281 0.02917 0.000001000.00000 48 D2 0.05024 -0.01545 0.000001000.00000 49 D3 0.00057 0.06061 0.000001000.00000 50 D4 -0.00200 0.01599 0.000001000.00000 51 D5 0.07887 -0.13997 0.000001000.00000 52 D6 0.08097 -0.01300 0.000001000.00000 53 D7 -0.01548 -0.07047 0.000001000.00000 54 D8 0.08185 -0.09531 0.000001000.00000 55 D9 0.08395 0.03166 0.000001000.00000 56 D10 -0.01250 -0.02581 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03325 -0.01134 0.000001000.00000 59 D13 0.06921 -0.05941 0.000001000.00000 60 D14 -0.06921 0.05941 0.000001000.00000 61 D15 -0.03596 0.04807 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03325 0.01134 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03596 -0.04807 0.000001000.00000 66 D20 -0.07887 0.13997 0.000001000.00000 67 D21 -0.08185 0.09531 0.000001000.00000 68 D22 0.01548 0.07047 0.000001000.00000 69 D23 0.01250 0.02581 0.000001000.00000 70 D24 -0.08097 0.01300 0.000001000.00000 71 D25 -0.08395 -0.03166 0.000001000.00000 72 D26 -0.00057 -0.06061 0.000001000.00000 73 D27 -0.05281 -0.02917 0.000001000.00000 74 D28 0.00200 -0.01599 0.000001000.00000 75 D29 -0.05024 0.01545 0.000001000.00000 76 D30 0.08865 0.07267 0.000001000.00000 77 D31 0.08607 0.02806 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04938 0.01735 0.000001000.00000 80 D34 0.10112 -0.01111 0.000001000.00000 81 D35 -0.10112 0.01111 0.000001000.00000 82 D36 -0.05174 0.02846 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04938 -0.01735 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05174 -0.02846 0.000001000.00000 87 D41 -0.08865 -0.07267 0.000001000.00000 88 D42 -0.08607 -0.02806 0.000001000.00000 RFO step: Lambda0=2.818225947D-02 Lambda=-9.37613239D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.04133220 RMS(Int)= 0.00066891 Iteration 2 RMS(Cart)= 0.00062449 RMS(Int)= 0.00030152 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00030152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61065 0.00196 0.00000 0.00091 0.00059 2.61124 R2 2.02622 -0.00051 0.00000 -0.00143 -0.00143 2.02479 R3 2.00929 0.00670 0.00000 0.00419 0.00419 2.01348 R4 2.61100 -0.00132 0.00000 -0.00213 -0.00250 2.60850 R5 2.03822 -0.00134 0.00000 -0.00063 -0.00063 2.03759 R6 6.85888 -0.00766 0.00000 0.13238 0.13264 6.99152 R7 2.02721 -0.00117 0.00000 -0.00173 -0.00173 2.02548 R8 2.03012 -0.00168 0.00000 -0.00061 -0.00061 2.02952 R9 2.61100 -0.00132 0.00000 -0.00213 -0.00250 2.60850 R10 2.03012 -0.00168 0.00000 -0.00061 -0.00061 2.02952 R11 2.02721 -0.00117 0.00000 -0.00173 -0.00173 2.02548 R12 2.61065 0.00196 0.00000 0.00091 0.00059 2.61124 R13 2.03822 -0.00134 0.00000 -0.00063 -0.00063 2.03759 R14 2.00929 0.00670 0.00000 0.00419 0.00419 2.01348 R15 2.02622 -0.00051 0.00000 -0.00143 -0.00143 2.02479 R16 8.62207 -0.02792 0.00000 0.20075 0.20095 8.82302 A1 2.08343 0.00056 0.00000 0.00525 0.00568 2.08911 A2 2.13584 -0.00123 0.00000 -0.00804 -0.00824 2.12760 A3 2.05421 0.00079 0.00000 0.00606 0.00561 2.05982 A4 2.23390 0.00228 0.00000 -0.00087 -0.00100 2.23291 A5 2.02337 -0.00122 0.00000 -0.00037 -0.00031 2.02305 A6 2.02405 -0.00090 0.00000 0.00109 0.00116 2.02521 A7 1.06367 -0.00235 0.00000 0.01599 0.01576 1.07943 A8 2.09714 0.00135 0.00000 0.00542 0.00592 2.10306 A9 2.14511 -0.00237 0.00000 -0.00531 -0.00561 2.13950 A10 2.15181 0.00082 0.00000 -0.05611 -0.05614 2.09567 A11 1.67667 -0.00128 0.00000 0.00125 0.00122 1.67789 A12 2.02509 0.00137 0.00000 0.00710 0.00615 2.03124 A13 1.06367 -0.00235 0.00000 0.01599 0.01576 1.07943 A14 1.67667 -0.00128 0.00000 0.00125 0.00122 1.67789 A15 2.15181 0.00082 0.00000 -0.05611 -0.05614 2.09567 A16 2.14511 -0.00237 0.00000 -0.00531 -0.00561 2.13950 A17 2.09714 0.00135 0.00000 0.00542 0.00592 2.10306 A18 2.02509 0.00137 0.00000 0.00710 0.00615 2.03124 A19 2.23390 0.00228 0.00000 -0.00087 -0.00100 2.23291 A20 2.02405 -0.00090 0.00000 0.00109 0.00116 2.02521 A21 2.02337 -0.00122 0.00000 -0.00037 -0.00031 2.02305 A22 2.13584 -0.00123 0.00000 -0.00804 -0.00824 2.12760 A23 2.08343 0.00056 0.00000 0.00525 0.00568 2.08911 A24 2.05421 0.00079 0.00000 0.00606 0.00561 2.05982 A25 0.81003 0.00096 0.00000 0.00177 0.00147 0.81150 A26 2.32540 -0.00220 0.00000 -0.03235 -0.03224 2.29317 A27 1.68581 -0.00018 0.00000 0.00546 0.00547 1.69128 A28 0.81003 0.00096 0.00000 0.00177 0.00147 0.81150 A29 1.68581 -0.00018 0.00000 0.00546 0.00547 1.69128 A30 2.32540 -0.00220 0.00000 -0.03235 -0.03224 2.29317 D1 -2.85797 -0.00547 0.00000 -0.03023 -0.03066 -2.88863 D2 0.21476 -0.00257 0.00000 -0.03302 -0.03326 0.18150 D3 0.13083 -0.00446 0.00000 -0.00410 -0.00405 0.12678 D4 -3.07963 -0.00157 0.00000 -0.00688 -0.00665 -3.08628 D5 -1.47743 0.00562 0.00000 -0.02609 -0.02588 -1.50331 D6 2.81975 0.00602 0.00000 0.03740 0.03772 2.85747 D7 -0.12385 0.00369 0.00000 -0.00802 -0.00813 -0.13198 D8 1.73305 0.00274 0.00000 -0.02326 -0.02322 1.70983 D9 -0.25296 0.00314 0.00000 0.04023 0.04038 -0.21258 D10 3.08663 0.00080 0.00000 -0.00519 -0.00547 3.08115 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.96923 -0.00142 0.00000 -0.01101 -0.01104 -0.98027 D13 1.24220 -0.00021 0.00000 -0.03521 -0.03458 1.20762 D14 -1.24220 0.00021 0.00000 0.03521 0.03458 -1.20762 D15 0.93016 -0.00121 0.00000 0.02421 0.02354 0.95369 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.96923 0.00142 0.00000 0.01101 0.01104 0.98027 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.93016 0.00121 0.00000 -0.02421 -0.02354 -0.95369 D20 1.47743 -0.00562 0.00000 0.02609 0.02588 1.50331 D21 -1.73305 -0.00274 0.00000 0.02326 0.02322 -1.70983 D22 0.12385 -0.00369 0.00000 0.00802 0.00813 0.13198 D23 -3.08663 -0.00080 0.00000 0.00519 0.00547 -3.08115 D24 -2.81975 -0.00602 0.00000 -0.03740 -0.03772 -2.85747 D25 0.25296 -0.00314 0.00000 -0.04023 -0.04038 0.21258 D26 -0.13083 0.00446 0.00000 0.00410 0.00405 -0.12678 D27 2.85797 0.00547 0.00000 0.03023 0.03066 2.88863 D28 3.07963 0.00157 0.00000 0.00688 0.00665 3.08628 D29 -0.21476 0.00257 0.00000 0.03302 0.03326 -0.18150 D30 1.27268 -0.00204 0.00000 0.01840 0.01813 1.29081 D31 -1.93777 0.00085 0.00000 0.01562 0.01553 -1.92225 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.88381 0.00228 0.00000 0.01952 0.01949 0.90330 D34 -1.53633 0.00382 0.00000 0.04004 0.03960 -1.49674 D35 1.53633 -0.00382 0.00000 -0.04004 -0.03960 1.49674 D36 -0.72145 -0.00155 0.00000 -0.02052 -0.02011 -0.74156 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.88381 -0.00228 0.00000 -0.01952 -0.01949 -0.90330 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.72145 0.00155 0.00000 0.02052 0.02011 0.74156 D41 -1.27268 0.00204 0.00000 -0.01840 -0.01813 -1.29081 D42 1.93777 -0.00085 0.00000 -0.01562 -0.01553 1.92225 Item Value Threshold Converged? Maximum Force 0.027924 0.000450 NO RMS Force 0.003982 0.000300 NO Maximum Displacement 0.118260 0.001800 NO RMS Displacement 0.041358 0.001200 NO Predicted change in Energy= 5.382505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316378 0.237943 -0.165931 2 6 0 -1.487075 -0.384789 0.747228 3 6 0 -0.686618 0.203528 1.705632 4 6 0 0.686618 -0.203528 -1.705632 5 6 0 1.487075 0.384789 -0.747228 6 6 0 2.316378 -0.237943 0.165931 7 1 0 -3.051550 -0.336235 -0.693091 8 1 0 -1.515200 -1.462662 0.750724 9 1 0 1.515200 1.462662 -0.750724 10 1 0 2.328131 -1.296655 0.285335 11 1 0 3.051550 0.336235 0.693091 12 1 0 -2.328131 1.296655 -0.285335 13 1 0 -0.292479 -0.376728 2.516057 14 1 0 -0.538572 1.265701 1.762991 15 1 0 0.538572 -1.265701 -1.762991 16 1 0 0.292479 0.376728 -2.516057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381810 0.000000 3 C 2.481945 1.380357 0.000000 4 C 3.403462 3.282425 3.699755 0.000000 5 C 3.850418 3.416315 3.282425 1.380357 0.000000 6 C 4.668942 3.850418 3.403462 2.481945 1.381810 7 H 1.071474 2.127077 3.411469 3.875145 4.595859 8 H 2.091460 1.078246 2.091551 3.530879 3.830220 9 H 4.064838 3.830220 3.530879 2.091551 1.078246 10 H 4.912240 3.949765 3.654655 2.802400 2.144952 11 H 5.437115 4.595859 3.875145 3.411469 2.127077 12 H 1.065489 2.144952 2.802400 3.654655 3.949765 13 H 3.415706 2.134451 1.071835 4.337198 3.794173 14 H 2.817378 2.157672 1.073973 3.961195 3.343718 15 H 3.600317 3.343718 3.961195 1.073973 2.157672 16 H 3.514041 3.794173 4.337198 1.071835 2.134451 6 7 8 9 10 6 C 0.000000 7 H 5.437115 0.000000 8 H 4.064838 2.390358 0.000000 9 H 2.091460 4.908620 4.471599 0.000000 10 H 1.065489 5.551639 3.874963 3.057468 0.000000 11 H 1.071474 6.294564 4.908620 2.390358 1.831919 12 H 4.912240 1.831919 3.057468 3.874963 5.360197 13 H 3.514041 4.232345 2.406387 4.162081 3.562301 14 H 3.600317 3.861812 3.069601 3.252005 4.119117 15 H 2.817378 3.859736 3.252005 3.069601 2.720133 16 H 3.415706 3.874797 4.162081 2.406387 3.846023 11 12 13 14 15 11 H 0.000000 12 H 5.551639 0.000000 13 H 3.874797 3.846023 0.000000 14 H 3.859736 2.720133 1.823524 0.000000 15 H 3.861812 4.119117 4.448727 4.472223 0.000000 16 H 4.232345 3.562301 5.121723 4.448727 1.823524 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316378 0.237943 -0.165931 2 6 0 -1.487075 -0.384789 0.747228 3 6 0 -0.686618 0.203528 1.705632 4 6 0 0.686618 -0.203528 -1.705632 5 6 0 1.487075 0.384789 -0.747228 6 6 0 2.316378 -0.237943 0.165931 7 1 0 -3.051550 -0.336235 -0.693091 8 1 0 -1.515200 -1.462662 0.750724 9 1 0 1.515200 1.462662 -0.750724 10 1 0 2.328131 -1.296655 0.285335 11 1 0 3.051550 0.336235 0.693091 12 1 0 -2.328131 1.296655 -0.285335 13 1 0 -0.292479 -0.376728 2.516057 14 1 0 -0.538572 1.265701 1.762991 15 1 0 0.538572 -1.265701 -1.762991 16 1 0 0.292479 0.376728 -2.516057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7059142 1.9387999 1.5154826 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 204.9158611061 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.509228756 A.U. after 10 cycles Convg = 0.9206D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030974874 -0.010055496 -0.001896344 2 6 -0.007267758 0.000759082 0.010538475 3 6 0.010506147 -0.001625916 -0.007482041 4 6 -0.010506147 0.001625916 0.007482041 5 6 0.007267758 -0.000759082 -0.010538475 6 6 -0.030974874 0.010055496 0.001896344 7 1 0.003654079 0.000735890 -0.005429962 8 1 -0.003557879 0.001194736 0.002950977 9 1 0.003557879 -0.001194736 -0.002950977 10 1 0.002319462 -0.005340985 -0.002072722 11 1 -0.003654079 -0.000735890 0.005429962 12 1 -0.002319462 0.005340985 0.002072722 13 1 0.002431806 -0.000834729 -0.002772853 14 1 -0.003874685 -0.000777885 -0.000283460 15 1 0.003874685 0.000777885 0.000283460 16 1 -0.002431806 0.000834729 0.002772853 ------------------------------------------------------------------- Cartesian Forces: Max 0.030974874 RMS 0.007989535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026464837 RMS 0.003604809 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 --- -0.00592 0.00447 0.01198 0.01529 0.02162 Eigenvalues --- 0.02274 0.02355 0.02415 0.03134 0.03382 Eigenvalues --- 0.03495 0.03534 0.03828 0.04477 0.06065 Eigenvalues --- 0.06116 0.09041 0.09394 0.10117 0.11013 Eigenvalues --- 0.11521 0.11525 0.13524 0.14016 0.15960 Eigenvalues --- 0.15977 0.17159 0.21859 0.34285 0.34427 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34490 Eigenvalues --- 0.34598 0.34700 0.40383 0.46794 0.46925 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00100 -0.00105 -0.00869 -0.00052 -0.00102 R6 R7 R8 R9 R10 1 0.36165 0.00187 0.00122 -0.00052 0.00122 R11 R12 R13 R14 R15 1 0.00187 0.00100 -0.00102 -0.00869 -0.00105 R16 A1 A2 A3 A4 1 0.84664 -0.01696 -0.00682 0.02616 -0.01597 A5 A6 A7 A8 A9 1 0.00744 0.00702 0.06511 -0.01690 0.01471 A10 A11 A12 A13 A14 1 -0.14133 0.03169 0.00888 0.06511 0.03169 A15 A16 A17 A18 A19 1 -0.14133 0.01471 -0.01690 0.00888 -0.01597 A20 A21 A22 A23 A24 1 0.00702 0.00744 -0.00682 -0.01696 0.02616 A25 A26 A27 A28 A29 1 -0.02077 -0.04679 0.02459 -0.02077 0.02459 A30 D1 D2 D3 D4 1 -0.04679 0.01257 -0.01361 0.03694 0.01075 D5 D6 D7 D8 D9 1 -0.12971 0.00772 -0.04687 -0.10351 0.03392 D10 D11 D12 D13 D14 1 -0.02068 0.00000 -0.01603 -0.05648 0.05648 D15 D16 D17 D18 D19 1 0.04044 0.00000 0.01603 0.00000 -0.04044 D20 D21 D22 D23 D24 1 0.12971 0.10351 0.04687 0.02068 -0.00772 D25 D26 D27 D28 D29 1 -0.03392 -0.03694 -0.01257 -0.01075 0.01361 D30 D31 D32 D33 D34 1 0.06640 0.04022 0.00000 0.02527 -0.00256 D35 D36 D37 D38 D39 1 0.00256 0.02783 0.00000 -0.02527 0.00000 D40 D41 D42 1 -0.02783 -0.06640 -0.04022 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03846 0.00100 -0.02834 -0.00592 2 R2 -0.00039 -0.00105 0.00000 0.00447 3 R3 -0.00151 -0.00869 0.00000 0.01198 4 R4 -0.03704 -0.00052 0.01144 0.01529 5 R5 -0.00142 -0.00102 -0.00056 0.02162 6 R6 0.67830 0.36165 0.00000 0.02274 7 R7 -0.00413 0.00187 0.00000 0.02355 8 R8 -0.00340 0.00122 0.00162 0.02415 9 R9 -0.03704 -0.00052 -0.00801 0.03134 10 R10 -0.00340 0.00122 0.00000 0.03382 11 R11 -0.00413 0.00187 0.00000 0.03495 12 R12 0.03846 0.00100 0.00367 0.03534 13 R13 -0.00142 -0.00102 0.00545 0.03828 14 R14 -0.00151 -0.00869 0.00000 0.04477 15 R15 -0.00039 -0.00105 -0.00312 0.06065 16 R16 -0.59322 0.84664 0.00000 0.06116 17 A1 0.00587 -0.01696 0.00000 0.09041 18 A2 -0.00182 -0.00682 -0.00300 0.09394 19 A3 -0.00932 0.02616 0.00000 0.10117 20 A4 0.01954 -0.01597 -0.00389 0.11013 21 A5 -0.01599 0.00744 0.00000 0.11521 22 A6 -0.00369 0.00702 0.00224 0.11525 23 A7 -0.10603 0.06511 0.00010 0.13524 24 A8 -0.00795 -0.01690 0.00000 0.14016 25 A9 0.00190 0.01471 0.00000 0.15960 26 A10 0.03023 -0.14133 -0.00021 0.15977 27 A11 -0.00859 0.03169 0.00000 0.17159 28 A12 0.01825 0.00888 0.00233 0.21859 29 A13 -0.10603 0.06511 -0.00099 0.34285 30 A14 -0.00859 0.03169 -0.00052 0.34427 31 A15 0.03023 -0.14133 0.00000 0.34436 32 A16 0.00190 0.01471 0.00000 0.34436 33 A17 -0.00795 -0.01690 0.00000 0.34440 34 A18 0.01825 0.00888 0.00000 0.34440 35 A19 0.01954 -0.01597 -0.00116 0.34490 36 A20 -0.00369 0.00702 0.00000 0.34598 37 A21 -0.01599 0.00744 -0.00324 0.34700 38 A22 -0.00182 -0.00682 0.00582 0.40383 39 A23 0.00587 -0.01696 -0.00205 0.46794 40 A24 -0.00932 0.02616 0.00189 0.46925 41 A25 0.08041 -0.02077 0.00000 0.49083 42 A26 -0.03090 -0.04679 0.00000 0.49083 43 A27 -0.00019 0.02459 0.000001000.00000 44 A28 0.08041 -0.02077 0.000001000.00000 45 A29 -0.00019 0.02459 0.000001000.00000 46 A30 -0.03090 -0.04679 0.000001000.00000 47 D1 0.05122 0.01257 0.000001000.00000 48 D2 0.04847 -0.01361 0.000001000.00000 49 D3 0.00080 0.03694 0.000001000.00000 50 D4 -0.00195 0.01075 0.000001000.00000 51 D5 0.07775 -0.12971 0.000001000.00000 52 D6 0.08395 0.00772 0.000001000.00000 53 D7 -0.01588 -0.04687 0.000001000.00000 54 D8 0.08092 -0.10351 0.000001000.00000 55 D9 0.08712 0.03392 0.000001000.00000 56 D10 -0.01271 -0.02068 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03143 -0.01603 0.000001000.00000 59 D13 0.06438 -0.05648 0.000001000.00000 60 D14 -0.06438 0.05648 0.000001000.00000 61 D15 -0.03295 0.04044 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03143 0.01603 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03295 -0.04044 0.000001000.00000 66 D20 -0.07775 0.12971 0.000001000.00000 67 D21 -0.08092 0.10351 0.000001000.00000 68 D22 0.01588 0.04687 0.000001000.00000 69 D23 0.01271 0.02068 0.000001000.00000 70 D24 -0.08395 -0.00772 0.000001000.00000 71 D25 -0.08712 -0.03392 0.000001000.00000 72 D26 -0.00080 -0.03694 0.000001000.00000 73 D27 -0.05122 -0.01257 0.000001000.00000 74 D28 0.00195 -0.01075 0.000001000.00000 75 D29 -0.04847 0.01361 0.000001000.00000 76 D30 0.09020 0.06640 0.000001000.00000 77 D31 0.08746 0.04022 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.05027 0.02527 0.000001000.00000 80 D34 0.10218 -0.00256 0.000001000.00000 81 D35 -0.10218 0.00256 0.000001000.00000 82 D36 -0.05191 0.02783 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.05027 -0.02527 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05191 -0.02783 0.000001000.00000 87 D41 -0.09020 -0.06640 0.000001000.00000 88 D42 -0.08746 -0.04022 0.000001000.00000 RFO step: Lambda0=2.553880664D-02 Lambda=-8.65373756D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.285 Iteration 1 RMS(Cart)= 0.04217262 RMS(Int)= 0.00063716 Iteration 2 RMS(Cart)= 0.00064288 RMS(Int)= 0.00025637 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00025637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61124 0.00135 0.00000 0.00034 0.00006 2.61131 R2 2.02479 -0.00023 0.00000 -0.00080 -0.00080 2.02399 R3 2.01348 0.00510 0.00000 0.00370 0.00370 2.01718 R4 2.60850 -0.00079 0.00000 -0.00159 -0.00191 2.60658 R5 2.03759 -0.00109 0.00000 -0.00079 -0.00079 2.03680 R6 6.99152 -0.00721 0.00000 0.14334 0.14358 7.13510 R7 2.02548 -0.00075 0.00000 -0.00106 -0.00106 2.02442 R8 2.02952 -0.00132 0.00000 -0.00060 -0.00060 2.02892 R9 2.60850 -0.00079 0.00000 -0.00159 -0.00191 2.60658 R10 2.02952 -0.00132 0.00000 -0.00060 -0.00060 2.02892 R11 2.02548 -0.00075 0.00000 -0.00106 -0.00106 2.02442 R12 2.61124 0.00135 0.00000 0.00034 0.00006 2.61131 R13 2.03759 -0.00109 0.00000 -0.00079 -0.00079 2.03680 R14 2.01348 0.00510 0.00000 0.00370 0.00370 2.01718 R15 2.02479 -0.00023 0.00000 -0.00080 -0.00080 2.02399 R16 8.82302 -0.02646 0.00000 0.19059 0.19074 9.01377 A1 2.08911 0.00037 0.00000 0.00446 0.00494 2.09405 A2 2.12760 -0.00050 0.00000 -0.00493 -0.00516 2.12244 A3 2.05982 0.00017 0.00000 0.00267 0.00228 2.06210 A4 2.23291 0.00159 0.00000 -0.00207 -0.00216 2.23074 A5 2.02305 -0.00080 0.00000 0.00088 0.00092 2.02397 A6 2.02521 -0.00064 0.00000 0.00154 0.00159 2.02679 A7 1.07943 -0.00212 0.00000 0.01557 0.01530 1.09473 A8 2.10306 0.00093 0.00000 0.00394 0.00433 2.10739 A9 2.13950 -0.00170 0.00000 -0.00453 -0.00484 2.13466 A10 2.09567 0.00101 0.00000 -0.05719 -0.05714 2.03852 A11 1.67789 -0.00074 0.00000 0.00735 0.00745 1.68534 A12 2.03124 0.00095 0.00000 0.00539 0.00473 2.03597 A13 1.07943 -0.00212 0.00000 0.01557 0.01530 1.09473 A14 1.67789 -0.00074 0.00000 0.00735 0.00745 1.68534 A15 2.09567 0.00101 0.00000 -0.05719 -0.05714 2.03852 A16 2.13950 -0.00170 0.00000 -0.00453 -0.00484 2.13466 A17 2.10306 0.00093 0.00000 0.00394 0.00433 2.10739 A18 2.03124 0.00095 0.00000 0.00539 0.00473 2.03597 A19 2.23291 0.00159 0.00000 -0.00207 -0.00216 2.23074 A20 2.02521 -0.00064 0.00000 0.00154 0.00159 2.02679 A21 2.02305 -0.00080 0.00000 0.00088 0.00092 2.02397 A22 2.12760 -0.00050 0.00000 -0.00493 -0.00516 2.12244 A23 2.08911 0.00037 0.00000 0.00446 0.00494 2.09405 A24 2.05982 0.00017 0.00000 0.00267 0.00228 2.06210 A25 0.81150 0.00110 0.00000 0.00444 0.00415 0.81565 A26 2.29317 -0.00185 0.00000 -0.03444 -0.03435 2.25881 A27 1.69128 0.00023 0.00000 0.01044 0.01051 1.70178 A28 0.81150 0.00110 0.00000 0.00444 0.00415 0.81565 A29 1.69128 0.00023 0.00000 0.01044 0.01051 1.70178 A30 2.29317 -0.00185 0.00000 -0.03444 -0.03435 2.25881 D1 -2.88863 -0.00466 0.00000 -0.03522 -0.03561 -2.92424 D2 0.18150 -0.00198 0.00000 -0.02894 -0.02916 0.15233 D3 0.12678 -0.00419 0.00000 -0.01421 -0.01416 0.11262 D4 -3.08628 -0.00151 0.00000 -0.00792 -0.00771 -3.09399 D5 -1.50331 0.00507 0.00000 -0.02057 -0.02037 -1.52368 D6 2.85747 0.00508 0.00000 0.04351 0.04378 2.90125 D7 -0.13198 0.00361 0.00000 0.00437 0.00430 -0.12768 D8 1.70983 0.00239 0.00000 -0.02683 -0.02680 1.68303 D9 -0.21258 0.00240 0.00000 0.03724 0.03735 -0.17523 D10 3.08115 0.00093 0.00000 -0.00189 -0.00213 3.07903 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.98027 -0.00107 0.00000 -0.01302 -0.01298 -0.99325 D13 1.20762 0.00012 0.00000 -0.03139 -0.03088 1.17675 D14 -1.20762 -0.00012 0.00000 0.03139 0.03088 -1.17675 D15 0.95369 -0.00118 0.00000 0.01837 0.01790 0.97159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.98027 0.00107 0.00000 0.01302 0.01298 0.99325 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.95369 0.00118 0.00000 -0.01837 -0.01790 -0.97159 D20 1.50331 -0.00507 0.00000 0.02057 0.02037 1.52368 D21 -1.70983 -0.00239 0.00000 0.02683 0.02680 -1.68303 D22 0.13198 -0.00361 0.00000 -0.00437 -0.00430 0.12768 D23 -3.08115 -0.00093 0.00000 0.00189 0.00213 -3.07903 D24 -2.85747 -0.00508 0.00000 -0.04351 -0.04378 -2.90125 D25 0.21258 -0.00240 0.00000 -0.03724 -0.03735 0.17523 D26 -0.12678 0.00419 0.00000 0.01421 0.01416 -0.11262 D27 2.88863 0.00466 0.00000 0.03522 0.03561 2.92424 D28 3.08628 0.00151 0.00000 0.00792 0.00771 3.09399 D29 -0.18150 0.00198 0.00000 0.02894 0.02916 -0.15233 D30 1.29081 -0.00193 0.00000 0.01535 0.01510 1.30591 D31 -1.92225 0.00075 0.00000 0.02163 0.02155 -1.90070 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.90330 0.00167 0.00000 0.02165 0.02156 0.92486 D34 -1.49674 0.00314 0.00000 0.04127 0.04081 -1.45593 D35 1.49674 -0.00314 0.00000 -0.04127 -0.04081 1.45593 D36 -0.74156 -0.00147 0.00000 -0.01962 -0.01924 -0.76080 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.90330 -0.00167 0.00000 -0.02165 -0.02156 -0.92486 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.74156 0.00147 0.00000 0.01962 0.01924 0.76080 D41 -1.29081 0.00193 0.00000 -0.01535 -0.01510 -1.30591 D42 1.92225 -0.00075 0.00000 -0.02163 -0.02155 1.90070 Item Value Threshold Converged? Maximum Force 0.026465 0.000450 NO RMS Force 0.003605 0.000300 NO Maximum Displacement 0.120945 0.001800 NO RMS Displacement 0.042116 0.001200 NO Predicted change in Energy= 4.864266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368063 0.245908 -0.140514 2 6 0 -1.532676 -0.375952 0.767733 3 6 0 -0.735186 0.215080 1.725481 4 6 0 0.735186 -0.215080 -1.725481 5 6 0 1.532676 0.375952 -0.767733 6 6 0 2.368063 -0.245908 0.140514 7 1 0 -3.080047 -0.331017 -0.694938 8 1 0 -1.548760 -1.453648 0.762617 9 1 0 1.548760 1.453648 -0.762617 10 1 0 2.392133 -1.308228 0.242174 11 1 0 3.080047 0.331017 0.694938 12 1 0 -2.392133 1.308228 -0.242174 13 1 0 -0.300287 -0.368030 2.511913 14 1 0 -0.601447 1.278759 1.784137 15 1 0 0.601447 -1.278759 -1.784137 16 1 0 0.300287 0.368030 -2.511913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381844 0.000000 3 C 2.479753 1.379344 0.000000 4 C 3.514937 3.374195 3.775734 0.000000 5 C 3.952984 3.509900 3.374195 1.379344 0.000000 6 C 4.769880 3.952984 3.514937 2.479753 1.381844 7 H 1.071050 2.129738 3.413946 3.953664 4.667153 8 H 2.091744 1.077828 2.091330 3.597372 3.896749 9 H 4.145739 3.896749 3.597372 2.091330 1.077828 10 H 5.022077 4.068105 3.781638 2.795016 2.143604 11 H 5.512452 4.667153 3.953664 3.413946 2.129738 12 H 1.067445 2.143604 2.795016 3.781638 4.068105 13 H 3.418769 2.135652 1.071275 4.364757 3.830058 14 H 2.809269 2.153678 1.073657 4.041727 3.446967 15 H 3.720765 3.446967 4.041727 1.073657 2.153678 16 H 3.571910 3.830058 4.364757 1.071275 2.135652 6 7 8 9 10 6 C 0.000000 7 H 5.512452 0.000000 8 H 4.145739 2.393660 0.000000 9 H 2.091744 4.961397 4.513684 0.000000 10 H 1.067445 5.637187 3.977769 3.057587 0.000000 11 H 1.071050 6.349551 4.961397 2.393660 1.834487 12 H 5.022077 1.834487 3.057587 3.977769 5.474453 13 H 3.571910 4.244093 2.407756 4.178521 3.644834 14 H 3.720765 3.857544 3.067075 3.337653 4.246371 15 H 2.809269 3.954487 3.337653 3.067075 2.704322 16 H 3.418769 3.900862 4.178521 2.407756 3.843261 11 12 13 14 15 11 H 0.000000 12 H 5.637187 0.000000 13 H 3.900862 3.843261 0.000000 14 H 3.954487 2.704322 1.825451 0.000000 15 H 3.857544 4.246371 4.483145 4.551969 0.000000 16 H 4.244093 3.644834 5.112857 4.483145 1.825451 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368063 0.245908 -0.140514 2 6 0 -1.532676 -0.375952 0.767733 3 6 0 -0.735186 0.215080 1.725481 4 6 0 0.735186 -0.215080 -1.725481 5 6 0 1.532676 0.375952 -0.767733 6 6 0 2.368063 -0.245908 0.140514 7 1 0 -3.080047 -0.331017 -0.694938 8 1 0 -1.548760 -1.453648 0.762617 9 1 0 1.548760 1.453648 -0.762617 10 1 0 2.392133 -1.308228 0.242174 11 1 0 3.080047 0.331017 0.694938 12 1 0 -2.392133 1.308228 -0.242174 13 1 0 -0.300287 -0.368030 2.511913 14 1 0 -0.601447 1.278759 1.784137 15 1 0 0.601447 -1.278759 -1.784137 16 1 0 0.300287 0.368030 -2.511913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7089752 1.8358729 1.4525601 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 203.1456346359 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.504411768 A.U. after 10 cycles Convg = 0.8849D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029949366 -0.008058185 -0.001646174 2 6 -0.006928871 -0.000110532 0.008842415 3 6 0.010271189 -0.001142991 -0.007874587 4 6 -0.010271189 0.001142991 0.007874587 5 6 0.006928871 0.000110532 -0.008842415 6 6 -0.029949366 0.008058185 0.001646174 7 1 0.002874478 0.000875593 -0.004428374 8 1 -0.003024821 0.000874569 0.002528616 9 1 0.003024821 -0.000874569 -0.002528616 10 1 0.002475249 -0.003823050 -0.001609350 11 1 -0.002874478 -0.000875593 0.004428374 12 1 -0.002475249 0.003823050 0.001609350 13 1 0.001617746 -0.000645027 -0.002070046 14 1 -0.003411167 -0.000564683 0.000270212 15 1 0.003411167 0.000564683 -0.000270212 16 1 -0.001617746 0.000645027 0.002070046 ------------------------------------------------------------------- Cartesian Forces: Max 0.029949366 RMS 0.007492380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024856075 RMS 0.003255221 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 12 13 14 Eigenvalues --- -0.00618 0.00439 0.01226 0.01560 0.02178 Eigenvalues --- 0.02354 0.02379 0.02429 0.03142 0.03484 Eigenvalues --- 0.03632 0.03634 0.03909 0.04617 0.06047 Eigenvalues --- 0.06139 0.09025 0.09553 0.10135 0.10965 Eigenvalues --- 0.11380 0.11428 0.13450 0.13942 0.15967 Eigenvalues --- 0.15984 0.17154 0.21797 0.34285 0.34427 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34490 Eigenvalues --- 0.34598 0.34700 0.40423 0.46979 0.47069 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00089 -0.00061 -0.00903 -0.00082 -0.00142 R6 R7 R8 R9 R10 1 0.38147 0.00220 0.00119 -0.00082 0.00119 R11 R12 R13 R14 R15 1 0.00220 -0.00089 -0.00142 -0.00903 -0.00061 R16 A1 A2 A3 A4 1 0.83669 -0.01875 -0.00470 0.02463 -0.01783 A5 A6 A7 A8 A9 1 0.00891 0.00828 0.06298 -0.01794 0.01521 A10 A11 A12 A13 A14 1 -0.14778 0.04443 0.00710 0.06298 0.04443 A15 A16 A17 A18 A19 1 -0.14778 0.01521 -0.01794 0.00710 -0.01783 A20 A21 A22 A23 A24 1 0.00828 0.00891 -0.00470 -0.01875 0.02463 A25 A26 A27 A28 A29 1 -0.01923 -0.05155 0.03441 -0.01923 0.03441 A30 D1 D2 D3 D4 1 -0.05155 0.00266 -0.00948 0.01755 0.00541 D5 D6 D7 D8 D9 1 -0.12302 0.02109 -0.02685 -0.11089 0.03322 D10 D11 D12 D13 D14 1 -0.01471 0.00000 -0.01915 -0.05139 0.05139 D15 D16 D17 D18 D19 1 0.03224 0.00000 0.01915 0.00000 -0.03224 D20 D21 D22 D23 D24 1 0.12302 0.11089 0.02685 0.01471 -0.02109 D25 D26 D27 D28 D29 1 -0.03322 -0.01755 -0.00266 -0.00541 0.00948 D30 D31 D32 D33 D34 1 0.06272 0.05058 0.00000 0.03361 0.00108 D35 D36 D37 D38 D39 1 -0.00108 0.03253 0.00000 -0.03361 0.00000 D40 D41 D42 1 -0.03253 -0.06272 -0.05058 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03812 -0.00089 -0.02597 -0.00618 2 R2 -0.00044 -0.00061 0.00000 0.00439 3 R3 -0.00131 -0.00903 0.00000 0.01226 4 R4 -0.03714 -0.00082 0.01049 0.01560 5 R5 -0.00147 -0.00142 -0.00070 0.02178 6 R6 0.68652 0.38147 0.00000 0.02354 7 R7 -0.00420 0.00220 0.00000 0.02379 8 R8 -0.00344 0.00119 0.00101 0.02429 9 R9 -0.03714 -0.00082 -0.00788 0.03142 10 R10 -0.00344 0.00119 0.00000 0.03484 11 R11 -0.00420 0.00220 0.00374 0.03632 12 R12 0.03812 -0.00089 0.00000 0.03634 13 R13 -0.00147 -0.00142 0.00363 0.03909 14 R14 -0.00131 -0.00903 0.00000 0.04617 15 R15 -0.00044 -0.00061 -0.00222 0.06047 16 R16 -0.58240 0.83669 0.00000 0.06139 17 A1 0.00897 -0.01875 0.00000 0.09025 18 A2 -0.00328 -0.00470 -0.00237 0.09553 19 A3 -0.00996 0.02463 0.00000 0.10135 20 A4 0.01963 -0.01783 0.00251 0.10965 21 A5 -0.01587 0.00891 0.00000 0.11380 22 A6 -0.00386 0.00828 0.00300 0.11428 23 A7 -0.10692 0.06298 0.00160 0.13450 24 A8 -0.01184 -0.01794 0.00000 0.13942 25 A9 0.00253 0.01521 0.00000 0.15967 26 A10 0.02931 -0.14778 -0.00013 0.15984 27 A11 -0.00921 0.04443 0.00000 0.17154 28 A12 0.01861 0.00710 0.00121 0.21797 29 A13 -0.10692 0.06298 -0.00061 0.34285 30 A14 -0.00921 0.04443 -0.00032 0.34427 31 A15 0.02931 -0.14778 0.00000 0.34436 32 A16 0.00253 0.01521 0.00000 0.34436 33 A17 -0.01184 -0.01794 0.00000 0.34440 34 A18 0.01861 0.00710 0.00000 0.34440 35 A19 0.01963 -0.01783 -0.00084 0.34490 36 A20 -0.00386 0.00828 0.00000 0.34598 37 A21 -0.01587 0.00891 -0.00242 0.34700 38 A22 -0.00328 -0.00470 0.00414 0.40423 39 A23 0.00897 -0.01875 0.00040 0.46979 40 A24 -0.00996 0.02463 -0.00175 0.47069 41 A25 0.08217 -0.01923 0.00000 0.49083 42 A26 -0.03476 -0.05155 0.00000 0.49083 43 A27 0.00103 0.03441 0.000001000.00000 44 A28 0.08217 -0.01923 0.000001000.00000 45 A29 0.00103 0.03441 0.000001000.00000 46 A30 -0.03476 -0.05155 0.000001000.00000 47 D1 0.04931 0.00266 0.000001000.00000 48 D2 0.04697 -0.00948 0.000001000.00000 49 D3 0.00021 0.01755 0.000001000.00000 50 D4 -0.00213 0.00541 0.000001000.00000 51 D5 0.07687 -0.12302 0.000001000.00000 52 D6 0.08689 0.02109 0.000001000.00000 53 D7 -0.01550 -0.02685 0.000001000.00000 54 D8 0.07959 -0.11089 0.000001000.00000 55 D9 0.08961 0.03322 0.000001000.00000 56 D10 -0.01278 -0.01471 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.02911 -0.01915 0.000001000.00000 59 D13 0.05967 -0.05139 0.000001000.00000 60 D14 -0.05967 0.05139 0.000001000.00000 61 D15 -0.03055 0.03224 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.02911 0.01915 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03055 -0.03224 0.000001000.00000 66 D20 -0.07687 0.12302 0.000001000.00000 67 D21 -0.07959 0.11089 0.000001000.00000 68 D22 0.01550 0.02685 0.000001000.00000 69 D23 0.01278 0.01471 0.000001000.00000 70 D24 -0.08689 -0.02109 0.000001000.00000 71 D25 -0.08961 -0.03322 0.000001000.00000 72 D26 -0.00021 -0.01755 0.000001000.00000 73 D27 -0.04931 -0.00266 0.000001000.00000 74 D28 0.00213 -0.00541 0.000001000.00000 75 D29 -0.04697 0.00948 0.000001000.00000 76 D30 0.09116 0.06272 0.000001000.00000 77 D31 0.08882 0.05058 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.05070 0.03361 0.000001000.00000 80 D34 0.10262 0.00108 0.000001000.00000 81 D35 -0.10262 -0.00108 0.000001000.00000 82 D36 -0.05192 0.03253 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.05070 -0.03361 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05192 -0.03253 0.000001000.00000 87 D41 -0.09116 -0.06272 0.000001000.00000 88 D42 -0.08882 -0.05058 0.000001000.00000 RFO step: Lambda0=2.306045352D-02 Lambda=-7.38784089D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.04325073 RMS(Int)= 0.00058928 Iteration 2 RMS(Cart)= 0.00062200 RMS(Int)= 0.00020818 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00020818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61131 0.00079 0.00000 -0.00050 -0.00073 2.61057 R2 2.02399 -0.00009 0.00000 -0.00051 -0.00051 2.02348 R3 2.01718 0.00371 0.00000 0.00253 0.00253 2.01971 R4 2.60658 -0.00043 0.00000 -0.00132 -0.00159 2.60500 R5 2.03680 -0.00084 0.00000 -0.00075 -0.00075 2.03605 R6 7.13510 -0.00690 0.00000 0.15126 0.15147 7.28657 R7 2.02442 -0.00051 0.00000 -0.00070 -0.00070 2.02372 R8 2.02892 -0.00097 0.00000 -0.00034 -0.00034 2.02857 R9 2.60658 -0.00043 0.00000 -0.00132 -0.00159 2.60500 R10 2.02892 -0.00097 0.00000 -0.00034 -0.00034 2.02857 R11 2.02442 -0.00051 0.00000 -0.00070 -0.00070 2.02372 R12 2.61131 0.00079 0.00000 -0.00050 -0.00073 2.61057 R13 2.03680 -0.00084 0.00000 -0.00075 -0.00075 2.03605 R14 2.01718 0.00371 0.00000 0.00253 0.00253 2.01971 R15 2.02399 -0.00009 0.00000 -0.00051 -0.00051 2.02348 R16 9.01377 -0.02486 0.00000 0.18372 0.18383 9.19760 A1 2.09405 0.00027 0.00000 0.00351 0.00397 2.09802 A2 2.12244 -0.00008 0.00000 -0.00362 -0.00387 2.11857 A3 2.06210 -0.00018 0.00000 0.00138 0.00112 2.06322 A4 2.23074 0.00108 0.00000 -0.00321 -0.00329 2.22745 A5 2.02397 -0.00054 0.00000 0.00167 0.00169 2.02566 A6 2.02679 -0.00042 0.00000 0.00215 0.00217 2.02896 A7 1.09473 -0.00192 0.00000 0.01440 0.01409 1.10882 A8 2.10739 0.00061 0.00000 0.00220 0.00246 2.10985 A9 2.13466 -0.00117 0.00000 -0.00338 -0.00370 2.13096 A10 2.03852 0.00121 0.00000 -0.05734 -0.05724 1.98129 A11 1.68534 -0.00033 0.00000 0.01406 0.01425 1.69959 A12 2.03597 0.00062 0.00000 0.00414 0.00379 2.03976 A13 1.09473 -0.00192 0.00000 0.01440 0.01409 1.10882 A14 1.68534 -0.00033 0.00000 0.01406 0.01425 1.69959 A15 2.03852 0.00121 0.00000 -0.05734 -0.05724 1.98129 A16 2.13466 -0.00117 0.00000 -0.00338 -0.00370 2.13096 A17 2.10739 0.00061 0.00000 0.00220 0.00246 2.10985 A18 2.03597 0.00062 0.00000 0.00414 0.00379 2.03976 A19 2.23074 0.00108 0.00000 -0.00321 -0.00329 2.22745 A20 2.02679 -0.00042 0.00000 0.00215 0.00217 2.02896 A21 2.02397 -0.00054 0.00000 0.00167 0.00169 2.02566 A22 2.12244 -0.00008 0.00000 -0.00362 -0.00387 2.11857 A23 2.09405 0.00027 0.00000 0.00351 0.00397 2.09802 A24 2.06210 -0.00018 0.00000 0.00138 0.00112 2.06322 A25 0.81565 0.00113 0.00000 0.00553 0.00525 0.82090 A26 2.25881 -0.00151 0.00000 -0.03502 -0.03493 2.22389 A27 1.70178 0.00042 0.00000 0.01476 0.01490 1.71669 A28 0.81565 0.00113 0.00000 0.00553 0.00525 0.82090 A29 1.70178 0.00042 0.00000 0.01476 0.01490 1.71669 A30 2.25881 -0.00151 0.00000 -0.03502 -0.03493 2.22389 D1 -2.92424 -0.00385 0.00000 -0.03584 -0.03618 -2.96042 D2 0.15233 -0.00151 0.00000 -0.02384 -0.02403 0.12830 D3 0.11262 -0.00373 0.00000 -0.02128 -0.02124 0.09138 D4 -3.09399 -0.00140 0.00000 -0.00927 -0.00909 -3.10308 D5 -1.52368 0.00445 0.00000 -0.01819 -0.01803 -1.54170 D6 2.90125 0.00410 0.00000 0.04574 0.04595 2.94720 D7 -0.12768 0.00335 0.00000 0.01339 0.01336 -0.11432 D8 1.68303 0.00212 0.00000 -0.03020 -0.03018 1.65285 D9 -0.17523 0.00176 0.00000 0.03373 0.03380 -0.14143 D10 3.07903 0.00101 0.00000 0.00138 0.00120 3.08023 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.99325 -0.00077 0.00000 -0.01432 -0.01420 -1.00745 D13 1.17675 0.00035 0.00000 -0.02734 -0.02697 1.14978 D14 -1.17675 -0.00035 0.00000 0.02734 0.02697 -1.14978 D15 0.97159 -0.00112 0.00000 0.01302 0.01277 0.98436 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.99325 0.00077 0.00000 0.01432 0.01420 1.00745 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.97159 0.00112 0.00000 -0.01302 -0.01277 -0.98436 D20 1.52368 -0.00445 0.00000 0.01819 0.01803 1.54170 D21 -1.68303 -0.00212 0.00000 0.03020 0.03018 -1.65285 D22 0.12768 -0.00335 0.00000 -0.01339 -0.01336 0.11432 D23 -3.07903 -0.00101 0.00000 -0.00138 -0.00120 -3.08023 D24 -2.90125 -0.00410 0.00000 -0.04574 -0.04595 -2.94720 D25 0.17523 -0.00176 0.00000 -0.03373 -0.03380 0.14143 D26 -0.11262 0.00373 0.00000 0.02128 0.02124 -0.09138 D27 2.92424 0.00385 0.00000 0.03584 0.03618 2.96042 D28 3.09399 0.00140 0.00000 0.00927 0.00909 3.10308 D29 -0.15233 0.00151 0.00000 0.02384 0.02403 -0.12830 D30 1.30591 -0.00174 0.00000 0.01437 0.01414 1.32005 D31 -1.90070 0.00060 0.00000 0.02637 0.02629 -1.87441 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.92486 0.00118 0.00000 0.02429 0.02416 0.94902 D34 -1.45593 0.00251 0.00000 0.03928 0.03885 -1.41708 D35 1.45593 -0.00251 0.00000 -0.03928 -0.03885 1.41708 D36 -0.76080 -0.00133 0.00000 -0.01500 -0.01469 -0.77550 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.92486 -0.00118 0.00000 -0.02429 -0.02416 -0.94902 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.76080 0.00133 0.00000 0.01500 0.01469 0.77550 D41 -1.30591 0.00174 0.00000 -0.01437 -0.01414 -1.32005 D42 1.90070 -0.00060 0.00000 -0.02637 -0.02629 1.87441 Item Value Threshold Converged? Maximum Force 0.024856 0.000450 NO RMS Force 0.003255 0.000300 NO Maximum Displacement 0.128614 0.001800 NO RMS Displacement 0.043222 0.001200 NO Predicted change in Energy= 4.598497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417478 0.254747 -0.114969 2 6 0 -1.578141 -0.366562 0.789414 3 6 0 -0.784044 0.228180 1.746476 4 6 0 0.784044 -0.228180 -1.746476 5 6 0 1.578141 0.366562 -0.789414 6 6 0 2.417478 -0.254747 0.114969 7 1 0 -3.105765 -0.323716 -0.696529 8 1 0 -1.579289 -1.443872 0.773430 9 1 0 1.579289 1.443872 -0.773430 10 1 0 2.457806 -1.319679 0.196168 11 1 0 3.105765 0.323716 0.696529 12 1 0 -2.457806 1.319679 -0.196168 13 1 0 -0.309316 -0.356567 2.507754 14 1 0 -0.669507 1.293581 1.810895 15 1 0 0.669507 -1.293581 -1.810895 16 1 0 0.309316 0.356567 -2.507754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381456 0.000000 3 C 2.476649 1.378505 0.000000 4 C 3.625573 3.468401 3.855889 0.000000 5 C 4.053684 3.604481 3.468401 1.378505 0.000000 6 C 4.867161 4.053684 3.625573 2.476649 1.381456 7 H 1.070781 2.131548 3.415150 4.030153 4.735408 8 H 2.092157 1.077430 2.091648 3.662401 3.961000 9 H 4.221580 3.961000 3.662401 2.091648 1.077430 10 H 5.132642 4.189181 3.912661 2.786882 2.142100 11 H 5.582965 4.735408 4.030153 3.415150 2.131548 12 H 1.068784 2.142100 2.786882 3.912661 4.189181 13 H 3.420048 2.136050 1.070907 4.394359 3.867393 14 H 2.800631 2.150608 1.073474 4.133214 3.559900 15 H 3.847462 3.559900 4.133214 1.073474 2.150608 16 H 3.629214 3.867393 4.394359 1.070907 2.136050 6 7 8 9 10 6 C 0.000000 7 H 5.582965 0.000000 8 H 4.221580 2.397010 0.000000 9 H 2.092157 5.007996 4.550655 0.000000 10 H 1.068784 5.722078 4.080048 3.057635 0.000000 11 H 1.070781 6.398663 5.007996 2.397010 1.836018 12 H 5.132642 1.836018 3.057635 4.080048 5.593155 13 H 3.629214 4.253074 2.408930 4.192205 3.732021 14 H 3.847462 3.852036 3.065565 3.429053 4.383669 15 H 2.800631 4.054026 3.429053 3.065565 2.688308 16 H 3.420048 3.925061 4.192205 2.408930 3.838881 11 12 13 14 15 11 H 0.000000 12 H 5.722078 0.000000 13 H 3.925061 3.838881 0.000000 14 H 4.054026 2.688308 1.827112 0.000000 15 H 3.852036 4.383669 4.526237 4.647981 0.000000 16 H 4.253074 3.732021 5.103586 4.526237 1.827112 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417478 0.254747 -0.114969 2 6 0 -1.578141 -0.366562 0.789414 3 6 0 -0.784044 0.228180 1.746476 4 6 0 0.784044 -0.228180 -1.746476 5 6 0 1.578141 0.366562 -0.789414 6 6 0 2.417478 -0.254747 0.114969 7 1 0 -3.105765 -0.323716 -0.696529 8 1 0 -1.579289 -1.443872 0.773430 9 1 0 1.579289 1.443872 -0.773430 10 1 0 2.457806 -1.319679 0.196168 11 1 0 3.105765 0.323716 0.696529 12 1 0 -2.457806 1.319679 -0.196168 13 1 0 -0.309316 -0.356567 2.507754 14 1 0 -0.669507 1.293581 1.810895 15 1 0 0.669507 -1.293581 -1.810895 16 1 0 0.309316 0.356567 -2.507754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110467 1.7411771 1.3931824 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 201.4664326001 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.499851310 A.U. after 10 cycles Convg = 0.9148D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028036827 -0.006638569 -0.001215307 2 6 -0.006039117 -0.000558387 0.006993777 3 6 0.009793191 -0.000923800 -0.007871980 4 6 -0.009793191 0.000923800 0.007871980 5 6 0.006039117 0.000558387 -0.006993777 6 6 -0.028036827 0.006638569 0.001215307 7 1 0.002197949 0.000970119 -0.003570750 8 1 -0.002548937 0.000610117 0.002173353 9 1 0.002548937 -0.000610117 -0.002173353 10 1 0.002399005 -0.002787729 -0.001081807 11 1 -0.002197949 -0.000970119 0.003570750 12 1 -0.002399005 0.002787729 0.001081807 13 1 0.000927902 -0.000425789 -0.001385495 14 1 -0.002929270 -0.000471741 0.000592345 15 1 0.002929270 0.000471741 -0.000592345 16 1 -0.000927902 0.000425789 0.001385495 ------------------------------------------------------------------- Cartesian Forces: Max 0.028036827 RMS 0.006870720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023079102 RMS 0.002935781 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.00615 0.00431 0.01251 0.01570 0.02193 Eigenvalues --- 0.02354 0.02445 0.02477 0.03156 0.03559 Eigenvalues --- 0.03719 0.03788 0.03994 0.04708 0.06034 Eigenvalues --- 0.06211 0.09019 0.09730 0.10160 0.10845 Eigenvalues --- 0.11236 0.11402 0.13356 0.13855 0.15977 Eigenvalues --- 0.15994 0.17141 0.21745 0.34284 0.34427 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34490 Eigenvalues --- 0.34598 0.34699 0.40456 0.47037 0.47308 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00232 -0.00013 -0.00836 -0.00085 -0.00177 R6 R7 R8 R9 R10 1 0.39957 0.00251 0.00083 -0.00085 0.00083 R11 R12 R13 R14 R15 1 0.00251 -0.00232 -0.00177 -0.00836 -0.00013 R16 A1 A2 A3 A4 1 0.82361 -0.01937 -0.00224 0.02227 -0.01856 A5 A6 A7 A8 A9 1 0.01000 0.00850 0.05872 -0.01799 0.01477 A10 A11 A12 A13 A14 1 -0.15120 0.05789 0.00580 0.05872 0.05789 A15 A16 A17 A18 A19 1 -0.15120 0.01477 -0.01799 0.00580 -0.01856 A20 A21 A22 A23 A24 1 0.00850 0.01000 -0.00224 -0.01937 0.02227 A25 A26 A27 A28 A29 1 -0.01917 -0.05641 0.04373 -0.01917 0.04373 A30 D1 D2 D3 D4 1 -0.05641 -0.00555 -0.00670 0.00441 0.00325 D5 D6 D7 D8 D9 1 -0.11901 0.02994 -0.00987 -0.11790 0.03106 D10 D11 D12 D13 D14 1 -0.00875 0.00000 -0.02216 -0.04732 0.04732 D15 D16 D17 D18 D19 1 0.02517 0.00000 0.02216 0.00000 -0.02517 D20 D21 D22 D23 D24 1 0.11901 0.11790 0.00987 0.00875 -0.02994 D25 D26 D27 D28 D29 1 -0.03106 -0.00441 0.00555 -0.00325 0.00670 D30 D31 D32 D33 D34 1 0.06186 0.06070 0.00000 0.03942 0.00526 D35 D36 D37 D38 D39 1 -0.00526 0.03417 0.00000 -0.03942 0.00000 D40 D41 D42 1 -0.03417 -0.06186 -0.06070 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03768 -0.00232 -0.02370 -0.00615 2 R2 -0.00045 -0.00013 0.00000 0.00431 3 R3 -0.00115 -0.00836 0.00000 0.01251 4 R4 -0.03726 -0.00085 0.00948 0.01570 5 R5 -0.00150 -0.00177 -0.00070 0.02193 6 R6 0.69422 0.39957 0.00000 0.02354 7 R7 -0.00421 0.00251 0.00043 0.02445 8 R8 -0.00344 0.00083 0.00000 0.02477 9 R9 -0.03726 -0.00085 -0.00712 0.03156 10 R10 -0.00344 0.00083 0.00000 0.03559 11 R11 -0.00421 0.00251 0.00341 0.03719 12 R12 0.03768 -0.00232 0.00000 0.03788 13 R13 -0.00150 -0.00177 0.00212 0.03994 14 R14 -0.00115 -0.00836 0.00000 0.04708 15 R15 -0.00045 -0.00013 -0.00178 0.06034 16 R16 -0.57222 0.82361 0.00000 0.06211 17 A1 0.01194 -0.01937 0.00000 0.09019 18 A2 -0.00494 -0.00224 -0.00169 0.09730 19 A3 -0.01060 0.02227 0.00000 0.10160 20 A4 0.01953 -0.01856 -0.00099 0.10845 21 A5 -0.01552 0.01000 0.00000 0.11236 22 A6 -0.00407 0.00850 0.00318 0.11402 23 A7 -0.10760 0.05872 0.00260 0.13356 24 A8 -0.01569 -0.01799 0.00000 0.13855 25 A9 0.00372 0.01477 0.00000 0.15977 26 A10 0.02830 -0.15120 -0.00003 0.15994 27 A11 -0.00959 0.05789 0.00000 0.17141 28 A12 0.01872 0.00580 0.00065 0.21745 29 A13 -0.10760 0.05872 -0.00034 0.34284 30 A14 -0.00959 0.05789 -0.00020 0.34427 31 A15 0.02830 -0.15120 0.00000 0.34436 32 A16 0.00372 0.01477 0.00000 0.34436 33 A17 -0.01569 -0.01799 0.00000 0.34440 34 A18 0.01872 0.00580 0.00000 0.34440 35 A19 0.01953 -0.01856 -0.00067 0.34490 36 A20 -0.00407 0.00850 0.00000 0.34598 37 A21 -0.01552 0.01000 -0.00185 0.34699 38 A22 -0.00494 -0.00224 0.00312 0.40456 39 A23 0.01194 -0.01937 0.00022 0.47037 40 A24 -0.01060 0.02227 -0.00103 0.47308 41 A25 0.08393 -0.01917 0.00000 0.49083 42 A26 -0.03844 -0.05641 0.00000 0.49083 43 A27 0.00272 0.04373 0.000001000.00000 44 A28 0.08393 -0.01917 0.000001000.00000 45 A29 0.00272 0.04373 0.000001000.00000 46 A30 -0.03844 -0.05641 0.000001000.00000 47 D1 0.04741 -0.00555 0.000001000.00000 48 D2 0.04582 -0.00670 0.000001000.00000 49 D3 -0.00089 0.00441 0.000001000.00000 50 D4 -0.00248 0.00325 0.000001000.00000 51 D5 0.07625 -0.11901 0.000001000.00000 52 D6 0.08955 0.02994 0.000001000.00000 53 D7 -0.01456 -0.00987 0.000001000.00000 54 D8 0.07813 -0.11790 0.000001000.00000 55 D9 0.09144 0.03106 0.000001000.00000 56 D10 -0.01268 -0.00875 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.02642 -0.02216 0.000001000.00000 59 D13 0.05522 -0.04732 0.000001000.00000 60 D14 -0.05522 0.04732 0.000001000.00000 61 D15 -0.02880 0.02517 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.02642 0.02216 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.02880 -0.02517 0.000001000.00000 66 D20 -0.07625 0.11901 0.000001000.00000 67 D21 -0.07813 0.11790 0.000001000.00000 68 D22 0.01456 0.00987 0.000001000.00000 69 D23 0.01268 0.00875 0.000001000.00000 70 D24 -0.08955 -0.02994 0.000001000.00000 71 D25 -0.09144 -0.03106 0.000001000.00000 72 D26 0.00089 -0.00441 0.000001000.00000 73 D27 -0.04741 0.00555 0.000001000.00000 74 D28 0.00248 -0.00325 0.000001000.00000 75 D29 -0.04582 0.00670 0.000001000.00000 76 D30 0.09184 0.06186 0.000001000.00000 77 D31 0.09025 0.06070 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.05085 0.03942 0.000001000.00000 80 D34 0.10251 0.00526 0.000001000.00000 81 D35 -0.10251 -0.00526 0.000001000.00000 82 D36 -0.05166 0.03417 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.05085 -0.03942 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05166 -0.03417 0.000001000.00000 87 D41 -0.09184 -0.06186 0.000001000.00000 88 D42 -0.09025 -0.06070 0.000001000.00000 RFO step: Lambda0=2.082682336D-02 Lambda=-6.11562718D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.04390327 RMS(Int)= 0.00055497 Iteration 2 RMS(Cart)= 0.00059782 RMS(Int)= 0.00017588 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00017588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 0.00048 0.00000 -0.00110 -0.00129 2.60928 R2 2.02348 0.00000 0.00000 -0.00023 -0.00023 2.02326 R3 2.01971 0.00279 0.00000 0.00206 0.00206 2.02177 R4 2.60500 -0.00011 0.00000 -0.00103 -0.00125 2.60374 R5 2.03605 -0.00064 0.00000 -0.00074 -0.00074 2.03530 R6 7.28657 -0.00666 0.00000 0.15820 0.15838 7.44496 R7 2.02372 -0.00034 0.00000 -0.00038 -0.00038 2.02334 R8 2.02857 -0.00075 0.00000 -0.00032 -0.00032 2.02825 R9 2.60500 -0.00011 0.00000 -0.00103 -0.00125 2.60374 R10 2.02857 -0.00075 0.00000 -0.00032 -0.00032 2.02825 R11 2.02372 -0.00034 0.00000 -0.00038 -0.00038 2.02334 R12 2.61057 0.00048 0.00000 -0.00110 -0.00129 2.60928 R13 2.03605 -0.00064 0.00000 -0.00074 -0.00074 2.03530 R14 2.01971 0.00279 0.00000 0.00206 0.00206 2.02177 R15 2.02348 0.00000 0.00000 -0.00023 -0.00023 2.02326 R16 9.19760 -0.02308 0.00000 0.17718 0.17726 9.37486 A1 2.09802 0.00023 0.00000 0.00308 0.00347 2.10149 A2 2.11857 0.00019 0.00000 -0.00214 -0.00239 2.11618 A3 2.06322 -0.00043 0.00000 -0.00007 -0.00025 2.06297 A4 2.22745 0.00081 0.00000 -0.00374 -0.00382 2.22363 A5 2.02566 -0.00039 0.00000 0.00218 0.00218 2.02784 A6 2.02896 -0.00034 0.00000 0.00221 0.00220 2.03117 A7 1.10882 -0.00180 0.00000 0.01220 0.01188 1.12069 A8 2.10985 0.00043 0.00000 0.00126 0.00140 2.11125 A9 2.13096 -0.00078 0.00000 -0.00281 -0.00313 2.12783 A10 1.98129 0.00143 0.00000 -0.05623 -0.05607 1.92522 A11 1.69959 -0.00006 0.00000 0.02056 0.02082 1.72041 A12 2.03976 0.00036 0.00000 0.00322 0.00314 2.04291 A13 1.10882 -0.00180 0.00000 0.01220 0.01188 1.12069 A14 1.69959 -0.00006 0.00000 0.02056 0.02082 1.72041 A15 1.98129 0.00143 0.00000 -0.05623 -0.05607 1.92522 A16 2.13096 -0.00078 0.00000 -0.00281 -0.00313 2.12783 A17 2.10985 0.00043 0.00000 0.00126 0.00140 2.11125 A18 2.03976 0.00036 0.00000 0.00322 0.00314 2.04291 A19 2.22745 0.00081 0.00000 -0.00374 -0.00382 2.22363 A20 2.02896 -0.00034 0.00000 0.00221 0.00220 2.03117 A21 2.02566 -0.00039 0.00000 0.00218 0.00218 2.02784 A22 2.11857 0.00019 0.00000 -0.00214 -0.00239 2.11618 A23 2.09802 0.00023 0.00000 0.00308 0.00347 2.10149 A24 2.06322 -0.00043 0.00000 -0.00007 -0.00025 2.06297 A25 0.82090 0.00104 0.00000 0.00554 0.00527 0.82617 A26 2.22389 -0.00118 0.00000 -0.03570 -0.03559 2.18830 A27 1.71669 0.00052 0.00000 0.01849 0.01867 1.73536 A28 0.82090 0.00104 0.00000 0.00554 0.00527 0.82617 A29 1.71669 0.00052 0.00000 0.01849 0.01867 1.73536 A30 2.22389 -0.00118 0.00000 -0.03570 -0.03559 2.18830 D1 -2.96042 -0.00307 0.00000 -0.03536 -0.03565 -2.99607 D2 0.12830 -0.00115 0.00000 -0.01982 -0.01998 0.10832 D3 0.09138 -0.00313 0.00000 -0.02394 -0.02391 0.06747 D4 -3.10308 -0.00121 0.00000 -0.00839 -0.00824 -3.11132 D5 -1.54170 0.00384 0.00000 -0.01778 -0.01764 -1.55934 D6 2.94720 0.00314 0.00000 0.04542 0.04559 2.99280 D7 -0.11432 0.00296 0.00000 0.01967 0.01966 -0.09466 D8 1.65285 0.00191 0.00000 -0.03335 -0.03333 1.61951 D9 -0.14143 0.00122 0.00000 0.02985 0.02990 -0.11154 D10 3.08023 0.00103 0.00000 0.00410 0.00397 3.08419 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00745 -0.00056 0.00000 -0.01557 -0.01538 -1.02283 D13 1.14978 0.00046 0.00000 -0.02426 -0.02404 1.12574 D14 -1.14978 -0.00046 0.00000 0.02426 0.02404 -1.12574 D15 0.98436 -0.00103 0.00000 0.00870 0.00866 0.99302 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.00745 0.00056 0.00000 0.01557 0.01538 1.02283 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.98436 0.00103 0.00000 -0.00870 -0.00866 -0.99302 D20 1.54170 -0.00384 0.00000 0.01778 0.01764 1.55934 D21 -1.65285 -0.00191 0.00000 0.03335 0.03333 -1.61951 D22 0.11432 -0.00296 0.00000 -0.01967 -0.01966 0.09466 D23 -3.08023 -0.00103 0.00000 -0.00410 -0.00397 -3.08419 D24 -2.94720 -0.00314 0.00000 -0.04542 -0.04559 -2.99280 D25 0.14143 -0.00122 0.00000 -0.02985 -0.02990 0.11154 D26 -0.09138 0.00313 0.00000 0.02394 0.02391 -0.06747 D27 2.96042 0.00307 0.00000 0.03536 0.03565 2.99607 D28 3.10308 0.00121 0.00000 0.00839 0.00824 3.11132 D29 -0.12830 0.00115 0.00000 0.01982 0.01998 -0.10832 D30 1.32005 -0.00148 0.00000 0.01516 0.01497 1.33502 D31 -1.87441 0.00044 0.00000 0.03071 0.03064 -1.84377 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.94902 0.00076 0.00000 0.02505 0.02490 0.97392 D34 -1.41708 0.00197 0.00000 0.03753 0.03715 -1.37993 D35 1.41708 -0.00197 0.00000 -0.03753 -0.03715 1.37993 D36 -0.77550 -0.00121 0.00000 -0.01249 -0.01225 -0.78775 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.94902 -0.00076 0.00000 -0.02505 -0.02490 -0.97392 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.77550 0.00121 0.00000 0.01249 0.01225 0.78775 D41 -1.32005 0.00148 0.00000 -0.01516 -0.01497 -1.33502 D42 1.87441 -0.00044 0.00000 -0.03071 -0.03064 1.84377 Item Value Threshold Converged? Maximum Force 0.023079 0.000450 NO RMS Force 0.002936 0.000300 NO Maximum Displacement 0.136876 0.001800 NO RMS Displacement 0.043900 0.001200 NO Predicted change in Energy= 4.392678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.464731 0.264465 -0.089177 2 6 0 -1.622207 -0.356348 0.811535 3 6 0 -0.832541 0.242553 1.768716 4 6 0 0.832541 -0.242553 -1.768716 5 6 0 1.622207 0.356348 -0.811535 6 6 0 2.464731 -0.264465 0.089177 7 1 0 -3.128698 -0.314381 -0.697781 8 1 0 -1.605328 -1.432857 0.782375 9 1 0 1.605328 1.432857 -0.782375 10 1 0 2.524521 -1.330992 0.148945 11 1 0 3.128698 0.314381 0.697781 12 1 0 -2.524521 1.330992 -0.148945 13 1 0 -0.319388 -0.342256 2.504298 14 1 0 -0.741938 1.309429 1.843228 15 1 0 0.741938 -1.309429 -1.843228 16 1 0 0.319388 0.342256 -2.504298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380774 0.000000 3 C 2.473113 1.377842 0.000000 4 C 3.734959 3.563206 3.939701 0.000000 5 C 4.151302 3.697096 3.563206 1.377842 0.000000 6 C 4.960964 4.151302 3.734959 2.473113 1.380774 7 H 1.070661 2.132912 3.415570 4.104080 4.799367 8 H 2.092624 1.077036 2.092144 3.723988 4.019799 9 H 4.290809 4.019799 3.723988 2.092144 1.077036 10 H 5.243550 4.310953 4.045932 2.779373 2.140983 11 H 5.648738 4.799367 4.104080 3.415570 2.132912 12 H 1.069872 2.140983 2.779373 4.045932 4.310953 13 H 3.420046 2.136114 1.070705 4.426683 3.905456 14 H 2.791801 2.148040 1.073305 4.234828 3.680396 15 H 3.979518 3.680396 4.234828 1.073305 2.148040 16 H 3.686486 3.905456 4.426683 1.070705 2.136114 6 7 8 9 10 6 C 0.000000 7 H 5.648738 0.000000 8 H 4.290809 2.400522 0.000000 9 H 2.092624 5.046880 4.579199 0.000000 10 H 1.069872 5.805974 4.179386 3.057962 0.000000 11 H 1.070661 6.441890 5.046880 2.400522 1.836710 12 H 5.243550 1.836710 3.057962 4.179386 5.715568 13 H 3.686486 4.259849 2.409994 4.202115 3.822709 14 H 3.979518 3.845791 3.064471 3.524015 4.529036 15 H 2.791801 4.157402 3.524015 3.064471 2.673353 16 H 3.420046 3.947653 4.202115 2.409994 3.834327 11 12 13 14 15 11 H 0.000000 12 H 5.805974 0.000000 13 H 3.947653 3.834327 0.000000 14 H 4.157402 2.673353 1.828558 0.000000 15 H 3.845791 4.529036 4.578516 4.759228 0.000000 16 H 4.259849 3.822709 5.095352 4.578516 1.828558 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.464731 0.264465 -0.089177 2 6 0 -1.622207 -0.356348 0.811535 3 6 0 -0.832541 0.242553 1.768716 4 6 0 0.832541 -0.242553 -1.768716 5 6 0 1.622207 0.356348 -0.811535 6 6 0 2.464731 -0.264465 0.089177 7 1 0 -3.128698 -0.314381 -0.697781 8 1 0 -1.605328 -1.432857 0.782375 9 1 0 1.605328 1.432857 -0.782375 10 1 0 2.524521 -1.330992 0.148945 11 1 0 3.128698 0.314381 0.697781 12 1 0 -2.524521 1.330992 -0.148945 13 1 0 -0.319388 -0.342256 2.504298 14 1 0 -0.741938 1.309429 1.843228 15 1 0 0.741938 -1.309429 -1.843228 16 1 0 0.319388 0.342256 -2.504298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7118960 1.6547981 1.3375990 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 199.8850493107 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.495489569 A.U. after 10 cycles Convg = 0.9079D-08 -V/T = 2.0027 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025546798 -0.005499126 -0.000804389 2 6 -0.004819244 -0.000726269 0.005139054 3 6 0.009108231 -0.000854790 -0.007616613 4 6 -0.009108231 0.000854790 0.007616613 5 6 0.004819244 0.000726269 -0.005139054 6 6 -0.025546798 0.005499126 0.000804389 7 1 0.001629547 0.000995737 -0.002787453 8 1 -0.002159242 0.000369426 0.001862908 9 1 0.002159242 -0.000369426 -0.001862908 10 1 0.002152229 -0.001969973 -0.000634685 11 1 -0.001629547 -0.000995737 0.002787453 12 1 -0.002152229 0.001969973 0.000634685 13 1 0.000331785 -0.000215946 -0.000766517 14 1 -0.002413154 -0.000398121 0.000758052 15 1 0.002413154 0.000398121 -0.000758052 16 1 -0.000331785 0.000215946 0.000766517 ------------------------------------------------------------------- Cartesian Forces: Max 0.025546798 RMS 0.006162029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021178854 RMS 0.002632568 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 14 15 16 Eigenvalues --- -0.00618 0.00423 0.01273 0.01581 0.02207 Eigenvalues --- 0.02353 0.02460 0.02567 0.03178 0.03616 Eigenvalues --- 0.03799 0.03943 0.04065 0.04746 0.06024 Eigenvalues --- 0.06321 0.09016 0.09915 0.10169 0.10665 Eigenvalues --- 0.11116 0.11441 0.13264 0.13765 0.15988 Eigenvalues --- 0.16006 0.17121 0.21701 0.34284 0.34427 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34490 Eigenvalues --- 0.34598 0.34698 0.40482 0.47080 0.47523 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00371 0.00011 -0.00806 -0.00072 -0.00183 R6 R7 R8 R9 R10 1 0.41586 0.00257 0.00071 -0.00072 0.00071 R11 R12 R13 R14 R15 1 0.00257 -0.00371 -0.00183 -0.00806 0.00011 R16 A1 A2 A3 A4 1 0.80854 -0.01947 -0.00080 0.02061 -0.01862 A5 A6 A7 A8 A9 1 0.01042 0.00837 0.05247 -0.01810 0.01454 A10 A11 A12 A13 A14 1 -0.15176 0.07202 0.00490 0.05247 0.07202 A15 A16 A17 A18 A19 1 -0.15176 0.01454 -0.01810 0.00490 -0.01862 A20 A21 A22 A23 A24 1 0.00837 0.01042 -0.00080 -0.01947 0.02061 A25 A26 A27 A28 A29 1 -0.02074 -0.06058 0.05273 -0.02074 0.05273 A30 D1 D2 D3 D4 1 -0.06058 -0.01035 -0.00453 -0.00420 0.00161 D5 D6 D7 D8 D9 1 -0.11839 0.03344 0.00285 -0.12425 0.02758 D10 D11 D12 D13 D14 1 -0.00301 0.00000 -0.02411 -0.04351 0.04351 D15 D16 D17 D18 D19 1 0.01941 0.00000 0.02411 0.00000 -0.01941 D20 D21 D22 D23 D24 1 0.11839 0.12425 -0.00285 0.00301 -0.03344 D25 D26 D27 D28 D29 1 -0.02758 0.00420 0.01035 -0.00161 0.00453 D30 D31 D32 D33 D34 1 0.06426 0.07007 0.00000 0.04512 0.00872 D35 D36 D37 D38 D39 1 -0.00872 0.03640 0.00000 -0.04512 0.00000 D40 D41 D42 1 -0.03640 -0.06426 -0.07007 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03720 -0.00371 -0.02158 -0.00618 2 R2 -0.00042 0.00011 0.00000 0.00423 3 R3 -0.00100 -0.00806 0.00000 0.01273 4 R4 -0.03739 -0.00072 0.00820 0.01581 5 R5 -0.00151 -0.00183 -0.00057 0.02207 6 R6 0.70118 0.41586 0.00000 0.02353 7 R7 -0.00419 0.00257 0.00007 0.02460 8 R8 -0.00342 0.00071 0.00000 0.02567 9 R9 -0.03739 -0.00072 -0.00610 0.03178 10 R10 -0.00342 0.00071 0.00000 0.03616 11 R11 -0.00419 0.00257 0.00291 0.03799 12 R12 0.03720 -0.00371 0.00000 0.03943 13 R13 -0.00151 -0.00183 0.00097 0.04065 14 R14 -0.00100 -0.00806 0.00000 0.04746 15 R15 -0.00042 0.00011 -0.00166 0.06024 16 R16 -0.56291 0.80854 0.00000 0.06321 17 A1 0.01476 -0.01947 0.00000 0.09016 18 A2 -0.00666 -0.00080 -0.00103 0.09915 19 A3 -0.01120 0.02061 0.00000 0.10169 20 A4 0.01932 -0.01862 0.00016 0.10665 21 A5 -0.01500 0.01042 0.00000 0.11116 22 A6 -0.00433 0.00837 0.00283 0.11441 23 A7 -0.10815 0.05247 0.00318 0.13264 24 A8 -0.01941 -0.01810 0.00000 0.13765 25 A9 0.00540 0.01454 0.00000 0.15988 26 A10 0.02739 -0.15176 0.00001 0.16006 27 A11 -0.00977 0.07202 0.00000 0.17121 28 A12 0.01863 0.00490 0.00040 0.21701 29 A13 -0.10815 0.05247 -0.00021 0.34284 30 A14 -0.00977 0.07202 -0.00011 0.34427 31 A15 0.02739 -0.15176 0.00000 0.34436 32 A16 0.00540 0.01454 0.00000 0.34436 33 A17 -0.01941 -0.01810 0.00000 0.34440 34 A18 0.01863 0.00490 0.00000 0.34440 35 A19 0.01932 -0.01862 -0.00050 0.34490 36 A20 -0.00433 0.00837 0.00000 0.34598 37 A21 -0.01500 0.01042 -0.00134 0.34698 38 A22 -0.00666 -0.00080 0.00233 0.40482 39 A23 0.01476 -0.01947 -0.00008 0.47080 40 A24 -0.01120 0.02061 -0.00048 0.47523 41 A25 0.08561 -0.02074 0.00000 0.49083 42 A26 -0.04193 -0.06058 0.00000 0.49083 43 A27 0.00474 0.05273 0.000001000.00000 44 A28 0.08561 -0.02074 0.000001000.00000 45 A29 0.00474 0.05273 0.000001000.00000 46 A30 -0.04193 -0.06058 0.000001000.00000 47 D1 0.04565 -0.01035 0.000001000.00000 48 D2 0.04501 -0.00453 0.000001000.00000 49 D3 -0.00220 -0.00420 0.000001000.00000 50 D4 -0.00284 0.00161 0.000001000.00000 51 D5 0.07578 -0.11839 0.000001000.00000 52 D6 0.09175 0.03344 0.000001000.00000 53 D7 -0.01322 0.00285 0.000001000.00000 54 D8 0.07662 -0.12425 0.000001000.00000 55 D9 0.09259 0.02758 0.000001000.00000 56 D10 -0.01239 -0.00301 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.02346 -0.02411 0.000001000.00000 59 D13 0.05108 -0.04351 0.000001000.00000 60 D14 -0.05108 0.04351 0.000001000.00000 61 D15 -0.02762 0.01941 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.02346 0.02411 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.02762 -0.01941 0.000001000.00000 66 D20 -0.07578 0.11839 0.000001000.00000 67 D21 -0.07662 0.12425 0.000001000.00000 68 D22 0.01322 -0.00285 0.000001000.00000 69 D23 0.01239 0.00301 0.000001000.00000 70 D24 -0.09175 -0.03344 0.000001000.00000 71 D25 -0.09259 -0.02758 0.000001000.00000 72 D26 0.00220 0.00420 0.000001000.00000 73 D27 -0.04565 0.01035 0.000001000.00000 74 D28 0.00284 -0.00161 0.000001000.00000 75 D29 -0.04501 0.00453 0.000001000.00000 76 D30 0.09241 0.06426 0.000001000.00000 77 D31 0.09177 0.07007 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.05066 0.04512 0.000001000.00000 80 D34 0.10190 0.00872 0.000001000.00000 81 D35 -0.10190 -0.00872 0.000001000.00000 82 D36 -0.05124 0.03640 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.05066 -0.04512 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05124 -0.03640 0.000001000.00000 87 D41 -0.09241 -0.06426 0.000001000.00000 88 D42 -0.09177 -0.07007 0.000001000.00000 RFO step: Lambda0=1.871511874D-02 Lambda=-4.73572757D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.04469988 RMS(Int)= 0.00052926 Iteration 2 RMS(Cart)= 0.00057322 RMS(Int)= 0.00015797 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00015797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60928 0.00029 0.00000 -0.00165 -0.00181 2.60748 R2 2.02326 0.00004 0.00000 -0.00009 -0.00009 2.02317 R3 2.02177 0.00205 0.00000 0.00149 0.00149 2.02325 R4 2.60374 0.00015 0.00000 -0.00078 -0.00096 2.60278 R5 2.03530 -0.00045 0.00000 -0.00064 -0.00064 2.03466 R6 7.44496 -0.00646 0.00000 0.16450 0.16465 7.60961 R7 2.02334 -0.00025 0.00000 -0.00022 -0.00022 2.02312 R8 2.02825 -0.00055 0.00000 -0.00021 -0.00021 2.02804 R9 2.60374 0.00015 0.00000 -0.00078 -0.00096 2.60278 R10 2.02825 -0.00055 0.00000 -0.00021 -0.00021 2.02804 R11 2.02334 -0.00025 0.00000 -0.00022 -0.00022 2.02312 R12 2.60928 0.00029 0.00000 -0.00165 -0.00181 2.60748 R13 2.03530 -0.00045 0.00000 -0.00064 -0.00064 2.03466 R14 2.02177 0.00205 0.00000 0.00149 0.00149 2.02325 R15 2.02326 0.00004 0.00000 -0.00009 -0.00009 2.02317 R16 9.37486 -0.02118 0.00000 0.17291 0.17298 9.54784 A1 2.10149 0.00022 0.00000 0.00266 0.00296 2.10445 A2 2.11618 0.00033 0.00000 -0.00137 -0.00159 2.11459 A3 2.06297 -0.00055 0.00000 -0.00071 -0.00081 2.06216 A4 2.22363 0.00066 0.00000 -0.00397 -0.00404 2.21960 A5 2.02784 -0.00032 0.00000 0.00234 0.00232 2.03016 A6 2.03117 -0.00030 0.00000 0.00212 0.00210 2.03326 A7 1.12069 -0.00171 0.00000 0.00922 0.00888 1.12957 A8 2.11125 0.00033 0.00000 0.00038 0.00039 2.11164 A9 2.12783 -0.00048 0.00000 -0.00208 -0.00238 2.12545 A10 1.92522 0.00163 0.00000 -0.05431 -0.05410 1.87112 A11 1.72041 0.00011 0.00000 0.02696 0.02724 1.74765 A12 2.04291 0.00014 0.00000 0.00256 0.00271 2.04561 A13 1.12069 -0.00171 0.00000 0.00922 0.00888 1.12957 A14 1.72041 0.00011 0.00000 0.02696 0.02724 1.74765 A15 1.92522 0.00163 0.00000 -0.05431 -0.05410 1.87112 A16 2.12783 -0.00048 0.00000 -0.00208 -0.00238 2.12545 A17 2.11125 0.00033 0.00000 0.00038 0.00039 2.11164 A18 2.04291 0.00014 0.00000 0.00256 0.00271 2.04561 A19 2.22363 0.00066 0.00000 -0.00397 -0.00404 2.21960 A20 2.03117 -0.00030 0.00000 0.00212 0.00210 2.03326 A21 2.02784 -0.00032 0.00000 0.00234 0.00232 2.03016 A22 2.11618 0.00033 0.00000 -0.00137 -0.00159 2.11459 A23 2.10149 0.00022 0.00000 0.00266 0.00296 2.10445 A24 2.06297 -0.00055 0.00000 -0.00071 -0.00081 2.06216 A25 0.82617 0.00089 0.00000 0.00438 0.00411 0.83028 A26 2.18830 -0.00088 0.00000 -0.03592 -0.03577 2.15253 A27 1.73536 0.00052 0.00000 0.02194 0.02215 1.75751 A28 0.82617 0.00089 0.00000 0.00438 0.00411 0.83028 A29 1.73536 0.00052 0.00000 0.02194 0.02215 1.75751 A30 2.18830 -0.00088 0.00000 -0.03592 -0.03577 2.15253 D1 -2.99607 -0.00234 0.00000 -0.03273 -0.03297 -3.02904 D2 0.10832 -0.00088 0.00000 -0.01619 -0.01632 0.09200 D3 0.06747 -0.00248 0.00000 -0.02381 -0.02379 0.04368 D4 -3.11132 -0.00102 0.00000 -0.00727 -0.00714 -3.11847 D5 -1.55934 0.00322 0.00000 -0.01975 -0.01963 -1.57897 D6 2.99280 0.00225 0.00000 0.04234 0.04247 3.03526 D7 -0.09466 0.00247 0.00000 0.02273 0.02274 -0.07192 D8 1.61951 0.00175 0.00000 -0.03632 -0.03631 1.58320 D9 -0.11154 0.00078 0.00000 0.02577 0.02579 -0.08574 D10 3.08419 0.00101 0.00000 0.00615 0.00606 3.09025 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02283 -0.00039 0.00000 -0.01619 -0.01597 -1.03881 D13 1.12574 0.00052 0.00000 -0.02157 -0.02149 1.10424 D14 -1.12574 -0.00052 0.00000 0.02157 0.02149 -1.10424 D15 0.99302 -0.00091 0.00000 0.00538 0.00552 0.99854 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.02283 0.00039 0.00000 0.01619 0.01597 1.03881 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.99302 0.00091 0.00000 -0.00538 -0.00552 -0.99854 D20 1.55934 -0.00322 0.00000 0.01975 0.01963 1.57897 D21 -1.61951 -0.00175 0.00000 0.03632 0.03631 -1.58320 D22 0.09466 -0.00247 0.00000 -0.02273 -0.02274 0.07192 D23 -3.08419 -0.00101 0.00000 -0.00615 -0.00606 -3.09025 D24 -2.99280 -0.00225 0.00000 -0.04234 -0.04247 -3.03526 D25 0.11154 -0.00078 0.00000 -0.02577 -0.02579 0.08574 D26 -0.06747 0.00248 0.00000 0.02381 0.02379 -0.04368 D27 2.99607 0.00234 0.00000 0.03273 0.03297 3.02904 D28 3.11132 0.00102 0.00000 0.00727 0.00714 3.11847 D29 -0.10832 0.00088 0.00000 0.01619 0.01632 -0.09200 D30 1.33502 -0.00119 0.00000 0.01789 0.01773 1.35275 D31 -1.84377 0.00027 0.00000 0.03443 0.03438 -1.80939 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.97392 0.00043 0.00000 0.02578 0.02564 0.99955 D34 -1.37993 0.00151 0.00000 0.03507 0.03476 -1.34517 D35 1.37993 -0.00151 0.00000 -0.03507 -0.03476 1.34517 D36 -0.78775 -0.00108 0.00000 -0.00929 -0.00912 -0.79687 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.97392 -0.00043 0.00000 -0.02578 -0.02564 -0.99955 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.78775 0.00108 0.00000 0.00929 0.00912 0.79687 D41 -1.33502 0.00119 0.00000 -0.01789 -0.01773 -1.35275 D42 1.84377 -0.00027 0.00000 -0.03443 -0.03438 1.80939 Item Value Threshold Converged? Maximum Force 0.021179 0.000450 NO RMS Force 0.002633 0.000300 NO Maximum Displacement 0.144127 0.001800 NO RMS Displacement 0.044715 0.001200 NO Predicted change in Energy= 4.272444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.510435 0.275079 -0.063169 2 6 0 -1.664139 -0.344905 0.833102 3 6 0 -0.880809 0.258391 1.791996 4 6 0 0.880809 -0.258391 -1.791996 5 6 0 1.664139 0.344905 -0.833102 6 6 0 2.510435 -0.275079 0.063169 7 1 0 -3.149818 -0.303271 -0.697928 8 1 0 -1.626135 -1.420004 0.788460 9 1 0 1.626135 1.420004 -0.788460 10 1 0 2.592595 -1.341933 0.100414 11 1 0 3.149818 0.303271 0.697928 12 1 0 -2.592595 1.341933 -0.100414 13 1 0 -0.331454 -0.324959 2.501979 14 1 0 -0.818207 1.326056 1.880956 15 1 0 0.818207 -1.326056 -1.880956 16 1 0 0.331454 0.324959 -2.501979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379818 0.000000 3 C 2.469331 1.377334 0.000000 4 C 3.843692 3.657237 4.026830 0.000000 5 C 4.245555 3.785434 3.657237 1.377334 0.000000 6 C 5.052501 4.245555 3.843692 2.469331 1.379818 7 H 1.070616 2.133782 3.415199 4.176715 4.859278 8 H 2.092980 1.076697 2.092751 3.780590 4.070659 9 H 4.352942 4.070659 3.780590 2.092751 1.076697 10 H 5.355595 4.432909 4.181749 2.772271 2.139837 11 H 5.711262 4.859278 4.176715 3.415199 2.133782 12 H 1.070660 2.139837 2.772271 4.181749 4.432909 13 H 3.418770 2.135790 1.070591 4.462312 3.943840 14 H 2.783489 2.146092 1.073192 4.345998 3.806680 15 H 4.116775 3.806680 4.345998 1.073192 2.146092 16 H 3.745211 3.943840 4.462312 1.070591 2.135790 6 7 8 9 10 6 C 0.000000 7 H 5.711262 0.000000 8 H 4.352942 2.403757 0.000000 9 H 2.092980 5.078149 4.596692 0.000000 10 H 1.070660 5.889946 4.275182 3.058175 0.000000 11 H 1.070616 6.480873 5.078149 2.403757 1.836904 12 H 5.355595 1.836904 3.058175 4.275182 5.842059 13 H 3.745211 4.264158 2.410699 4.207616 3.918139 14 H 4.116775 3.839499 3.063844 3.620692 4.682100 15 H 2.783489 4.265075 3.620692 3.063844 2.659799 16 H 3.418770 3.970960 4.207616 2.410699 3.829325 11 12 13 14 15 11 H 0.000000 12 H 5.889946 0.000000 13 H 3.970960 3.829325 0.000000 14 H 4.265075 2.659799 1.829877 0.000000 15 H 3.839499 4.682100 4.640477 4.885031 0.000000 16 H 4.264158 3.918139 5.089344 4.640477 1.829877 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.510435 0.275079 -0.063169 2 6 0 -1.664139 -0.344905 0.833102 3 6 0 -0.880809 0.258391 1.791996 4 6 0 0.880809 -0.258391 -1.791996 5 6 0 1.664139 0.344905 -0.833102 6 6 0 2.510435 -0.275079 0.063169 7 1 0 -3.149818 -0.303271 -0.697928 8 1 0 -1.626135 -1.420004 0.788460 9 1 0 1.626135 1.420004 -0.788460 10 1 0 2.592595 -1.341933 0.100414 11 1 0 3.149818 0.303271 0.697928 12 1 0 -2.592595 1.341933 -0.100414 13 1 0 -0.331454 -0.324959 2.501979 14 1 0 -0.818207 1.326056 1.880956 15 1 0 0.818207 -1.326056 -1.880956 16 1 0 0.331454 0.324959 -2.501979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7129506 1.5758524 1.2855788 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 198.4014283233 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.491243166 A.U. after 10 cycles Convg = 0.8927D-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 0.022727565 -0.004601740 -0.000422430 2 6 -0.003474138 -0.000759633 0.003417939 3 6 0.008304653 -0.000863637 -0.007175087 4 6 -0.008304653 0.000863637 0.007175087 5 6 0.003474138 0.000759633 -0.003417939 6 6 -0.022727565 0.004601740 0.000422430 7 1 0.001145206 0.000976212 -0.002121543 8 1 -0.001823458 0.000175684 0.001599513 9 1 0.001823458 -0.000175684 -0.001599513 10 1 0.001842312 -0.001403465 -0.000239891 11 1 -0.001145206 -0.000976212 0.002121543 12 1 -0.001842312 0.001403465 0.000239891 13 1 -0.000139821 -0.000031165 -0.000200918 14 1 -0.001901968 -0.000367529 0.000789515 15 1 0.001901968 0.000367529 -0.000789515 16 1 0.000139821 0.000031165 0.000200918 ------------------------------------------------------------------- Cartesian Forces: Max 0.022727565 RMS 0.005423554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019183944 RMS 0.002349017 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 15 16 17 Eigenvalues --- -0.00614 0.00416 0.01291 0.01578 0.02218 Eigenvalues --- 0.02352 0.02474 0.02644 0.03209 0.03661 Eigenvalues --- 0.03873 0.04087 0.04107 0.04736 0.06011 Eigenvalues --- 0.06455 0.09011 0.10108 0.10139 0.10461 Eigenvalues --- 0.11050 0.11527 0.13184 0.13681 0.15996 Eigenvalues --- 0.16014 0.17096 0.21655 0.34283 0.34427 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34490 Eigenvalues --- 0.34598 0.34698 0.40501 0.47108 0.47713 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00468 0.00029 -0.00740 -0.00042 -0.00178 R6 R7 R8 R9 R10 1 0.43268 0.00255 0.00049 -0.00042 0.00049 R11 R12 R13 R14 R15 1 0.00255 -0.00468 -0.00178 -0.00740 0.00029 R16 A1 A2 A3 A4 1 0.79064 -0.01882 0.00051 0.01854 -0.01789 A5 A6 A7 A8 A9 1 0.01043 0.00762 0.04419 -0.01762 0.01391 A10 A11 A12 A13 A14 1 -0.14985 0.08643 0.00431 0.04419 0.08643 A15 A16 A17 A18 A19 1 -0.14985 0.01391 -0.01762 0.00431 -0.01789 A20 A21 A22 A23 A24 1 0.00762 0.01043 0.00051 -0.01882 0.01854 A25 A26 A27 A28 A29 1 -0.02358 -0.06504 0.06197 -0.02358 0.06197 A30 D1 D2 D3 D4 1 -0.06504 -0.01345 -0.00372 -0.00879 0.00094 D5 D6 D7 D8 D9 1 -0.12060 0.03302 0.01195 -0.13037 0.02324 D10 D11 D12 D13 D14 1 0.00218 0.00000 -0.02598 -0.04110 0.04110 D15 D16 D17 D18 D19 1 0.01511 0.00000 0.02598 0.00000 -0.01511 D20 D21 D22 D23 D24 1 0.12060 0.13037 -0.01195 -0.00218 -0.03302 D25 D26 D27 D28 D29 1 -0.02324 0.00879 0.01345 -0.00094 0.00372 D30 D31 D32 D33 D34 1 0.06992 0.07965 0.00000 0.05054 0.01325 D35 D36 D37 D38 D39 1 -0.01325 0.03729 0.00000 -0.05054 0.00000 D40 D41 D42 1 -0.03729 -0.06992 -0.07965 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03673 -0.00468 -0.01952 -0.00614 2 R2 -0.00037 0.00029 0.00000 0.00416 3 R3 -0.00086 -0.00740 0.00000 0.01291 4 R4 -0.03755 -0.00042 0.00696 0.01578 5 R5 -0.00151 -0.00178 -0.00032 0.02218 6 R6 0.70734 0.43268 0.00000 0.02352 7 R7 -0.00414 0.00255 -0.00016 0.02474 8 R8 -0.00337 0.00049 0.00000 0.02644 9 R9 -0.03755 -0.00042 -0.00493 0.03209 10 R10 -0.00337 0.00049 0.00000 0.03661 11 R11 -0.00414 0.00255 0.00237 0.03873 12 R12 0.03673 -0.00468 0.00000 0.04087 13 R13 -0.00151 -0.00178 -0.00010 0.04107 14 R14 -0.00086 -0.00740 0.00000 0.04736 15 R15 -0.00037 0.00029 -0.00176 0.06011 16 R16 -0.55448 0.79064 0.00000 0.06455 17 A1 0.01732 -0.01882 0.00000 0.09011 18 A2 -0.00839 0.00051 -0.00039 0.10108 19 A3 -0.01165 0.01854 0.00000 0.10139 20 A4 0.01905 -0.01789 0.00090 0.10461 21 A5 -0.01444 0.01043 0.00000 0.11050 22 A6 -0.00460 0.00762 0.00221 0.11527 23 A7 -0.10865 0.04419 0.00350 0.13184 24 A8 -0.02295 -0.01762 0.00000 0.13681 25 A9 0.00751 0.01391 0.00000 0.15996 26 A10 0.02668 -0.14985 0.00005 0.16014 27 A11 -0.00976 0.08643 0.00000 0.17096 28 A12 0.01839 0.00431 0.00038 0.21655 29 A13 -0.10865 0.04419 -0.00013 0.34283 30 A14 -0.00976 0.08643 -0.00006 0.34427 31 A15 0.02668 -0.14985 0.00000 0.34436 32 A16 0.00751 0.01391 0.00000 0.34436 33 A17 -0.02295 -0.01762 0.00000 0.34440 34 A18 0.01839 0.00431 0.00000 0.34440 35 A19 0.01905 -0.01789 -0.00039 0.34490 36 A20 -0.00460 0.00762 0.00000 0.34598 37 A21 -0.01444 0.01043 -0.00096 0.34698 38 A22 -0.00839 0.00051 0.00184 0.40501 39 A23 0.01732 -0.01882 -0.00023 0.47108 40 A24 -0.01165 0.01854 0.00002 0.47713 41 A25 0.08720 -0.02358 0.00000 0.49083 42 A26 -0.04518 -0.06504 0.00000 0.49083 43 A27 0.00705 0.06197 0.000001000.00000 44 A28 0.08720 -0.02358 0.000001000.00000 45 A29 0.00705 0.06197 0.000001000.00000 46 A30 -0.04518 -0.06504 0.000001000.00000 47 D1 0.04418 -0.01345 0.000001000.00000 48 D2 0.04450 -0.00372 0.000001000.00000 49 D3 -0.00349 -0.00879 0.000001000.00000 50 D4 -0.00316 0.00094 0.000001000.00000 51 D5 0.07540 -0.12060 0.000001000.00000 52 D6 0.09335 0.03302 0.000001000.00000 53 D7 -0.01170 0.01195 0.000001000.00000 54 D8 0.07517 -0.13037 0.000001000.00000 55 D9 0.09312 0.02324 0.000001000.00000 56 D10 -0.01193 0.00218 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.02032 -0.02598 0.000001000.00000 59 D13 0.04728 -0.04110 0.000001000.00000 60 D14 -0.04728 0.04110 0.000001000.00000 61 D15 -0.02696 0.01511 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.02032 0.02598 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.02696 -0.01511 0.000001000.00000 66 D20 -0.07540 0.12060 0.000001000.00000 67 D21 -0.07517 0.13037 0.000001000.00000 68 D22 0.01170 -0.01195 0.000001000.00000 69 D23 0.01193 -0.00218 0.000001000.00000 70 D24 -0.09335 -0.03302 0.000001000.00000 71 D25 -0.09312 -0.02324 0.000001000.00000 72 D26 0.00349 0.00879 0.000001000.00000 73 D27 -0.04418 0.01345 0.000001000.00000 74 D28 0.00316 -0.00094 0.000001000.00000 75 D29 -0.04450 0.00372 0.000001000.00000 76 D30 0.09309 0.06992 0.000001000.00000 77 D31 0.09342 0.07965 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.05022 0.05054 0.000001000.00000 80 D34 0.10091 0.01325 0.000001000.00000 81 D35 -0.10091 -0.01325 0.000001000.00000 82 D36 -0.05069 0.03729 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.05022 -0.05054 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05069 -0.03729 0.000001000.00000 87 D41 -0.09309 -0.06992 0.000001000.00000 88 D42 -0.09342 -0.07965 0.000001000.00000 RFO step: Lambda0=1.669488104D-02 Lambda=-3.52836343D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.319 Iteration 1 RMS(Cart)= 0.04541046 RMS(Int)= 0.00051905 Iteration 2 RMS(Cart)= 0.00055298 RMS(Int)= 0.00015123 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00015123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60748 0.00024 0.00000 -0.00200 -0.00213 2.60535 R2 2.02317 0.00005 0.00000 0.00002 0.00002 2.02319 R3 2.02325 0.00153 0.00000 0.00118 0.00118 2.02443 R4 2.60278 0.00037 0.00000 -0.00053 -0.00067 2.60211 R5 2.03466 -0.00031 0.00000 -0.00053 -0.00053 2.03413 R6 7.60961 -0.00626 0.00000 0.17035 0.17046 7.78007 R7 2.02312 -0.00019 0.00000 -0.00009 -0.00009 2.02303 R8 2.02804 -0.00041 0.00000 -0.00019 -0.00019 2.02785 R9 2.60278 0.00037 0.00000 -0.00053 -0.00067 2.60211 R10 2.02804 -0.00041 0.00000 -0.00019 -0.00019 2.02785 R11 2.02312 -0.00019 0.00000 -0.00009 -0.00009 2.02303 R12 2.60748 0.00024 0.00000 -0.00200 -0.00213 2.60535 R13 2.03466 -0.00031 0.00000 -0.00053 -0.00053 2.03413 R14 2.02325 0.00153 0.00000 0.00118 0.00118 2.02443 R15 2.02317 0.00005 0.00000 0.00002 0.00002 2.02319 R16 9.54784 -0.01918 0.00000 0.16911 0.16916 9.71700 A1 2.10445 0.00022 0.00000 0.00242 0.00261 2.10706 A2 2.11459 0.00039 0.00000 -0.00069 -0.00087 2.11373 A3 2.06216 -0.00062 0.00000 -0.00128 -0.00131 2.06086 A4 2.21960 0.00061 0.00000 -0.00384 -0.00390 2.21570 A5 2.03016 -0.00029 0.00000 0.00232 0.00230 2.03245 A6 2.03326 -0.00030 0.00000 0.00178 0.00176 2.03502 A7 1.12957 -0.00163 0.00000 0.00545 0.00512 1.13470 A8 2.11164 0.00030 0.00000 -0.00013 -0.00025 2.11139 A9 2.12545 -0.00027 0.00000 -0.00153 -0.00179 2.12366 A10 1.87112 0.00180 0.00000 -0.05147 -0.05121 1.81992 A11 1.74765 0.00018 0.00000 0.03288 0.03315 1.78080 A12 2.04561 -0.00004 0.00000 0.00206 0.00236 2.04797 A13 1.12957 -0.00163 0.00000 0.00545 0.00512 1.13470 A14 1.74765 0.00018 0.00000 0.03288 0.03315 1.78080 A15 1.87112 0.00180 0.00000 -0.05147 -0.05121 1.81992 A16 2.12545 -0.00027 0.00000 -0.00153 -0.00179 2.12366 A17 2.11164 0.00030 0.00000 -0.00013 -0.00025 2.11139 A18 2.04561 -0.00004 0.00000 0.00206 0.00236 2.04797 A19 2.21960 0.00061 0.00000 -0.00384 -0.00390 2.21570 A20 2.03326 -0.00030 0.00000 0.00178 0.00176 2.03502 A21 2.03016 -0.00029 0.00000 0.00232 0.00230 2.03245 A22 2.11459 0.00039 0.00000 -0.00069 -0.00087 2.11373 A23 2.10445 0.00022 0.00000 0.00242 0.00261 2.10706 A24 2.06216 -0.00062 0.00000 -0.00128 -0.00131 2.06086 A25 0.83028 0.00070 0.00000 0.00234 0.00208 0.83237 A26 2.15253 -0.00061 0.00000 -0.03608 -0.03590 2.11664 A27 1.75751 0.00048 0.00000 0.02523 0.02544 1.78295 A28 0.83028 0.00070 0.00000 0.00234 0.00208 0.83237 A29 1.75751 0.00048 0.00000 0.02523 0.02544 1.78295 A30 2.15253 -0.00061 0.00000 -0.03608 -0.03590 2.11664 D1 -3.02904 -0.00170 0.00000 -0.02910 -0.02930 -3.05835 D2 0.09200 -0.00068 0.00000 -0.01334 -0.01346 0.07854 D3 0.04368 -0.00185 0.00000 -0.02127 -0.02125 0.02243 D4 -3.11847 -0.00083 0.00000 -0.00551 -0.00540 -3.12387 D5 -1.57897 0.00264 0.00000 -0.02339 -0.02328 -1.60225 D6 3.03526 0.00145 0.00000 0.03725 0.03735 3.07261 D7 -0.07192 0.00196 0.00000 0.02313 0.02316 -0.04877 D8 1.58320 0.00163 0.00000 -0.03917 -0.03915 1.54406 D9 -0.08574 0.00043 0.00000 0.02147 0.02147 -0.06427 D10 3.09025 0.00094 0.00000 0.00735 0.00729 3.09754 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.03881 -0.00027 0.00000 -0.01664 -0.01642 -1.05523 D13 1.10424 0.00051 0.00000 -0.01963 -0.01970 1.08455 D14 -1.10424 -0.00051 0.00000 0.01963 0.01970 -1.08455 D15 0.99854 -0.00078 0.00000 0.00300 0.00328 1.00182 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.03881 0.00027 0.00000 0.01664 0.01642 1.05523 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.99854 0.00078 0.00000 -0.00300 -0.00328 -1.00182 D20 1.57897 -0.00264 0.00000 0.02339 0.02328 1.60225 D21 -1.58320 -0.00163 0.00000 0.03917 0.03915 -1.54406 D22 0.07192 -0.00196 0.00000 -0.02313 -0.02316 0.04877 D23 -3.09025 -0.00094 0.00000 -0.00735 -0.00729 -3.09754 D24 -3.03526 -0.00145 0.00000 -0.03725 -0.03735 -3.07261 D25 0.08574 -0.00043 0.00000 -0.02147 -0.02147 0.06427 D26 -0.04368 0.00185 0.00000 0.02127 0.02125 -0.02243 D27 3.02904 0.00170 0.00000 0.02910 0.02930 3.05835 D28 3.11847 0.00083 0.00000 0.00551 0.00540 3.12387 D29 -0.09200 0.00068 0.00000 0.01334 0.01346 -0.07854 D30 1.35275 -0.00090 0.00000 0.02217 0.02206 1.37481 D31 -1.80939 0.00012 0.00000 0.03793 0.03790 -1.77149 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.99955 0.00017 0.00000 0.02617 0.02605 1.02560 D34 -1.34517 0.00112 0.00000 0.03295 0.03272 -1.31245 D35 1.34517 -0.00112 0.00000 -0.03295 -0.03272 1.31245 D36 -0.79687 -0.00095 0.00000 -0.00678 -0.00667 -0.80354 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.99955 -0.00017 0.00000 -0.02617 -0.02605 -1.02560 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.79687 0.00095 0.00000 0.00678 0.00667 0.80354 D41 -1.35275 0.00090 0.00000 -0.02217 -0.02206 -1.37481 D42 1.80939 -0.00012 0.00000 -0.03793 -0.03790 1.77149 Item Value Threshold Converged? Maximum Force 0.019184 0.000450 NO RMS Force 0.002349 0.000300 NO Maximum Displacement 0.149951 0.001800 NO RMS Displacement 0.045435 0.001200 NO Predicted change in Energy= 4.122920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554720 0.286568 -0.036984 2 6 0 -1.703035 -0.331921 0.853464 3 6 0 -0.928613 0.275670 1.816364 4 6 0 0.928613 -0.275670 -1.816364 5 6 0 1.703035 0.331921 -0.853464 6 6 0 2.554720 -0.286568 0.036984 7 1 0 -3.169240 -0.290498 -0.696984 8 1 0 -1.640650 -1.404711 0.791022 9 1 0 1.640650 1.404711 -0.791022 10 1 0 2.661978 -1.352375 0.051057 11 1 0 3.169240 0.290498 0.696984 12 1 0 -2.661978 1.352375 -0.051057 13 1 0 -0.345693 -0.304624 2.501584 14 1 0 -0.897557 1.342919 1.923783 15 1 0 0.897557 -1.342919 -1.923783 16 1 0 0.345693 0.304624 -2.501584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378692 0.000000 3 C 2.465612 1.376979 0.000000 4 C 3.951698 3.749229 4.117035 0.000000 5 C 4.335571 3.867248 3.749229 1.376979 0.000000 6 C 5.142017 4.335571 3.951698 2.465612 1.378692 7 H 1.070626 2.134329 3.414362 4.248015 4.914362 8 H 2.093213 1.076415 2.093323 3.830706 4.111017 9 H 4.406807 4.111017 3.830706 2.093323 1.076415 10 H 5.468805 4.553957 4.319628 2.766064 2.138827 11 H 5.770827 4.914362 4.248015 3.414362 2.134329 12 H 1.071283 2.138827 2.766064 4.319628 4.553957 13 H 3.416670 2.135281 1.070543 4.502151 3.982313 14 H 2.776090 2.144637 1.073091 4.465806 3.936788 15 H 4.258340 3.936788 4.465806 1.073091 2.144637 16 H 3.806176 3.982313 4.502151 1.070543 2.135281 6 7 8 9 10 6 C 0.000000 7 H 5.770827 0.000000 8 H 4.406807 2.406703 0.000000 9 H 2.093213 5.100747 4.600288 0.000000 10 H 1.071283 5.974132 4.366108 3.058387 0.000000 11 H 1.070626 6.515906 5.100747 2.406703 1.836727 12 H 5.468805 1.836727 3.058387 4.366108 5.972488 13 H 3.806176 4.266550 2.411043 4.208163 4.018576 14 H 4.258340 3.833668 3.063463 3.717053 4.841694 15 H 2.776090 4.376239 3.717053 3.063463 2.648257 16 H 3.416670 3.995686 4.208163 2.411043 3.824500 11 12 13 14 15 11 H 0.000000 12 H 5.974132 0.000000 13 H 3.995686 3.824500 0.000000 14 H 4.376239 2.648257 1.831067 0.000000 15 H 3.833668 4.841694 4.712494 5.023935 0.000000 16 H 4.266550 4.018576 5.087326 4.712494 1.831067 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554720 0.286568 -0.036984 2 6 0 -1.703035 -0.331921 0.853464 3 6 0 -0.928613 0.275670 1.816364 4 6 0 0.928613 -0.275670 -1.816364 5 6 0 1.703035 0.331921 -0.853464 6 6 0 2.554720 -0.286568 0.036984 7 1 0 -3.169240 -0.290498 -0.696984 8 1 0 -1.640650 -1.404711 0.791022 9 1 0 1.640650 1.404711 -0.791022 10 1 0 2.661978 -1.352375 0.051057 11 1 0 3.169240 0.290498 0.696984 12 1 0 -2.661978 1.352375 -0.051057 13 1 0 -0.345693 -0.304624 2.501584 14 1 0 -0.897557 1.342919 1.923783 15 1 0 0.897557 -1.342919 -1.923783 16 1 0 0.345693 0.304624 -2.501584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7142738 1.5040255 1.2370986 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.0149915939 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.487142743 A.U. after 10 cycles Convg = 0.8541D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019811180 -0.003829385 -0.000144551 2 6 -0.002162725 -0.000726992 0.001935503 3 6 0.007440647 -0.000918011 -0.006642622 4 6 -0.007440647 0.000918011 0.006642622 5 6 0.002162725 0.000726992 -0.001935503 6 6 -0.019811180 0.003829385 0.000144551 7 1 0.000744433 0.000909239 -0.001552839 8 1 -0.001544724 0.000021661 0.001369264 9 1 0.001544724 -0.000021661 -0.001369264 10 1 0.001518942 -0.000983871 0.000055922 11 1 -0.000744433 -0.000909239 0.001552839 12 1 -0.001518942 0.000983871 -0.000055922 13 1 -0.000496635 0.000117188 0.000281810 14 1 -0.001414130 -0.000335410 0.000732449 15 1 0.001414130 0.000335410 -0.000732449 16 1 0.000496635 -0.000117188 -0.000281810 ------------------------------------------------------------------- Cartesian Forces: Max 0.019811180 RMS 0.004702708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017153657 RMS 0.002085831 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- -0.00605 0.00409 0.01303 0.01567 0.02225 Eigenvalues --- 0.02352 0.02485 0.02707 0.03243 0.03696 Eigenvalues --- 0.03936 0.04119 0.04209 0.04690 0.05987 Eigenvalues --- 0.06592 0.09004 0.10060 0.10238 0.10320 Eigenvalues --- 0.11054 0.11644 0.13124 0.13614 0.16000 Eigenvalues --- 0.16019 0.17066 0.21602 0.34283 0.34427 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34490 Eigenvalues --- 0.34598 0.34698 0.40515 0.47115 0.47880 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00533 0.00036 -0.00679 -0.00003 -0.00162 R6 R7 R8 R9 R10 1 0.44942 0.00241 0.00037 -0.00003 0.00037 R11 R12 R13 R14 R15 1 0.00241 -0.00533 -0.00162 -0.00679 0.00036 R16 A1 A2 A3 A4 1 0.76970 -0.01778 0.00135 0.01660 -0.01670 A5 A6 A7 A8 A9 1 0.01007 0.00667 0.03403 -0.01685 0.01318 A10 A11 A12 A13 A14 1 -0.14555 0.10079 0.00385 0.03403 0.10079 A15 A16 A17 A18 A19 1 -0.14555 0.01318 -0.01685 0.00385 -0.01670 A20 A21 A22 A23 A24 1 0.00667 0.01007 0.00135 -0.01778 0.01660 A25 A26 A27 A28 A29 1 -0.02767 -0.06942 0.07169 -0.02767 0.07169 A30 D1 D2 D3 D4 1 -0.06942 -0.01435 -0.00362 -0.01043 0.00030 D5 D6 D7 D8 D9 1 -0.12566 0.02865 0.01715 -0.13641 0.01790 D10 D11 D12 D13 D14 1 0.00640 0.00000 -0.02792 -0.03996 0.03996 D15 D16 D17 D18 D19 1 0.01204 0.00000 0.02792 0.00000 -0.01204 D20 D21 D22 D23 D24 1 0.12566 0.13641 -0.01715 -0.00640 -0.02865 D25 D26 D27 D28 D29 1 -0.01790 0.01043 0.01435 -0.00030 0.00362 D30 D31 D32 D33 D34 1 0.07882 0.08955 0.00000 0.05678 0.01847 D35 D36 D37 D38 D39 1 -0.01847 0.03831 0.00000 -0.05678 0.00000 D40 D41 D42 1 -0.03831 -0.07882 -0.08955 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03630 -0.00533 -0.01750 -0.00605 2 R2 -0.00030 0.00036 0.00000 0.00409 3 R3 -0.00074 -0.00679 0.00000 0.01303 4 R4 -0.03775 -0.00003 0.00578 0.01567 5 R5 -0.00149 -0.00162 -0.00001 0.02225 6 R6 0.71263 0.44942 0.00000 0.02352 7 R7 -0.00407 0.00241 -0.00024 0.02485 8 R8 -0.00332 0.00037 0.00000 0.02707 9 R9 -0.03775 -0.00003 -0.00382 0.03243 10 R10 -0.00332 0.00037 0.00000 0.03696 11 R11 -0.00407 0.00241 0.00186 0.03936 12 R12 0.03630 -0.00533 -0.00055 0.04119 13 R13 -0.00149 -0.00162 0.00000 0.04209 14 R14 -0.00074 -0.00679 0.00000 0.04690 15 R15 -0.00030 0.00036 -0.00200 0.05987 16 R16 -0.54699 0.76970 0.00000 0.06592 17 A1 0.01961 -0.01778 0.00000 0.09004 18 A2 -0.01009 0.00135 0.00000 0.10060 19 A3 -0.01192 0.01660 0.00119 0.10238 20 A4 0.01877 -0.01670 -0.00086 0.10320 21 A5 -0.01390 0.01007 0.00000 0.11054 22 A6 -0.00487 0.00667 0.00153 0.11644 23 A7 -0.10914 0.03403 0.00360 0.13124 24 A8 -0.02627 -0.01685 0.00000 0.13614 25 A9 0.00999 0.01318 0.00000 0.16000 26 A10 0.02626 -0.14555 0.00007 0.16019 27 A11 -0.00962 0.10079 0.00000 0.17066 28 A12 0.01802 0.00385 0.00045 0.21602 29 A13 -0.10914 0.03403 -0.00009 0.34283 30 A14 -0.00962 0.10079 -0.00003 0.34427 31 A15 0.02626 -0.14555 0.00000 0.34436 32 A16 0.00999 0.01318 0.00000 0.34436 33 A17 -0.02627 -0.01685 0.00000 0.34440 34 A18 0.01802 0.00385 0.00000 0.34440 35 A19 0.01877 -0.01670 -0.00030 0.34490 36 A20 -0.00487 0.00667 0.00000 0.34598 37 A21 -0.01390 0.01007 -0.00066 0.34698 38 A22 -0.01009 0.00135 0.00150 0.40515 39 A23 0.01961 -0.01778 -0.00027 0.47115 40 A24 -0.01192 0.01660 0.00046 0.47880 41 A25 0.08868 -0.02767 0.00000 0.49083 42 A26 -0.04821 -0.06942 0.00000 0.49083 43 A27 0.00957 0.07169 0.000001000.00000 44 A28 0.08868 -0.02767 0.000001000.00000 45 A29 0.00957 0.07169 0.000001000.00000 46 A30 -0.04821 -0.06942 0.000001000.00000 47 D1 0.04306 -0.01435 0.000001000.00000 48 D2 0.04425 -0.00362 0.000001000.00000 49 D3 -0.00460 -0.01043 0.000001000.00000 50 D4 -0.00341 0.00030 0.000001000.00000 51 D5 0.07502 -0.12566 0.000001000.00000 52 D6 0.09424 0.02865 0.000001000.00000 53 D7 -0.01018 0.01715 0.000001000.00000 54 D8 0.07385 -0.13641 0.000001000.00000 55 D9 0.09306 0.01790 0.000001000.00000 56 D10 -0.01135 0.00640 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01710 -0.02792 0.000001000.00000 59 D13 0.04384 -0.03996 0.000001000.00000 60 D14 -0.04384 0.03996 0.000001000.00000 61 D15 -0.02674 0.01204 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.01710 0.02792 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.02674 -0.01204 0.000001000.00000 66 D20 -0.07502 0.12566 0.000001000.00000 67 D21 -0.07385 0.13641 0.000001000.00000 68 D22 0.01018 -0.01715 0.000001000.00000 69 D23 0.01135 -0.00640 0.000001000.00000 70 D24 -0.09424 -0.02865 0.000001000.00000 71 D25 -0.09306 -0.01790 0.000001000.00000 72 D26 0.00460 0.01043 0.000001000.00000 73 D27 -0.04306 0.01435 0.000001000.00000 74 D28 0.00341 -0.00030 0.000001000.00000 75 D29 -0.04425 0.00362 0.000001000.00000 76 D30 0.09402 0.07882 0.000001000.00000 77 D31 0.09521 0.08955 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04953 0.05678 0.000001000.00000 80 D34 0.09962 0.01847 0.000001000.00000 81 D35 -0.09962 -0.01847 0.000001000.00000 82 D36 -0.05009 0.03831 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04953 -0.05678 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05009 -0.03831 0.000001000.00000 87 D41 -0.09402 -0.07882 0.000001000.00000 88 D42 -0.09521 -0.08955 0.000001000.00000 RFO step: Lambda0=1.473831143D-02 Lambda=-2.54931085D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.04612050 RMS(Int)= 0.00052296 Iteration 2 RMS(Cart)= 0.00054094 RMS(Int)= 0.00014923 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00014923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60535 0.00027 0.00000 -0.00220 -0.00231 2.60304 R2 2.02319 0.00004 0.00000 0.00006 0.00006 2.02325 R3 2.02443 0.00113 0.00000 0.00088 0.00088 2.02531 R4 2.60211 0.00054 0.00000 -0.00030 -0.00041 2.60170 R5 2.03413 -0.00019 0.00000 -0.00040 -0.00040 2.03373 R6 7.78007 -0.00605 0.00000 0.17496 0.17504 7.95511 R7 2.02303 -0.00015 0.00000 -0.00002 -0.00002 2.02301 R8 2.02785 -0.00030 0.00000 -0.00014 -0.00014 2.02771 R9 2.60211 0.00054 0.00000 -0.00030 -0.00041 2.60170 R10 2.02785 -0.00030 0.00000 -0.00014 -0.00014 2.02771 R11 2.02303 -0.00015 0.00000 -0.00002 -0.00002 2.02301 R12 2.60535 0.00027 0.00000 -0.00220 -0.00231 2.60304 R13 2.03413 -0.00019 0.00000 -0.00040 -0.00040 2.03373 R14 2.02443 0.00113 0.00000 0.00088 0.00088 2.02531 R15 2.02319 0.00004 0.00000 0.00006 0.00006 2.02325 R16 9.71700 -0.01715 0.00000 0.16563 0.16569 9.88269 A1 2.10706 0.00021 0.00000 0.00216 0.00223 2.10929 A2 2.11373 0.00042 0.00000 -0.00034 -0.00045 2.11328 A3 2.06086 -0.00063 0.00000 -0.00147 -0.00143 2.05942 A4 2.21570 0.00059 0.00000 -0.00353 -0.00358 2.21213 A5 2.03245 -0.00028 0.00000 0.00216 0.00215 2.03460 A6 2.03502 -0.00031 0.00000 0.00142 0.00140 2.03643 A7 1.13470 -0.00154 0.00000 0.00112 0.00082 1.13552 A8 2.11139 0.00031 0.00000 -0.00051 -0.00074 2.11065 A9 2.12366 -0.00013 0.00000 -0.00097 -0.00117 2.12249 A10 1.81992 0.00192 0.00000 -0.04783 -0.04753 1.77238 A11 1.78080 0.00018 0.00000 0.03816 0.03838 1.81918 A12 2.04797 -0.00020 0.00000 0.00163 0.00203 2.05000 A13 1.13470 -0.00154 0.00000 0.00112 0.00082 1.13552 A14 1.78080 0.00018 0.00000 0.03816 0.03838 1.81918 A15 1.81992 0.00192 0.00000 -0.04783 -0.04753 1.77238 A16 2.12366 -0.00013 0.00000 -0.00097 -0.00117 2.12249 A17 2.11139 0.00031 0.00000 -0.00051 -0.00074 2.11065 A18 2.04797 -0.00020 0.00000 0.00163 0.00203 2.05000 A19 2.21570 0.00059 0.00000 -0.00353 -0.00358 2.21213 A20 2.03502 -0.00031 0.00000 0.00142 0.00140 2.03643 A21 2.03245 -0.00028 0.00000 0.00216 0.00215 2.03460 A22 2.11373 0.00042 0.00000 -0.00034 -0.00045 2.11328 A23 2.10706 0.00021 0.00000 0.00216 0.00223 2.10929 A24 2.06086 -0.00063 0.00000 -0.00147 -0.00143 2.05942 A25 0.83237 0.00051 0.00000 -0.00048 -0.00073 0.83164 A26 2.11664 -0.00038 0.00000 -0.03591 -0.03568 2.08096 A27 1.78295 0.00043 0.00000 0.02852 0.02872 1.81167 A28 0.83237 0.00051 0.00000 -0.00048 -0.00073 0.83164 A29 1.78295 0.00043 0.00000 0.02852 0.02872 1.81167 A30 2.11664 -0.00038 0.00000 -0.03591 -0.03568 2.08096 D1 -3.05835 -0.00114 0.00000 -0.02436 -0.02452 -3.08287 D2 0.07854 -0.00054 0.00000 -0.01085 -0.01095 0.06760 D3 0.02243 -0.00129 0.00000 -0.01735 -0.01733 0.00510 D4 -3.12387 -0.00068 0.00000 -0.00385 -0.00375 -3.12762 D5 -1.60225 0.00212 0.00000 -0.02844 -0.02833 -1.63058 D6 3.07261 0.00077 0.00000 0.03037 0.03043 3.10304 D7 -0.04877 0.00145 0.00000 0.02111 0.02114 -0.02762 D8 1.54406 0.00151 0.00000 -0.04197 -0.04192 1.50213 D9 -0.06427 0.00016 0.00000 0.01685 0.01684 -0.04743 D10 3.09754 0.00084 0.00000 0.00759 0.00755 3.10509 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.05523 -0.00018 0.00000 -0.01692 -0.01675 -1.07197 D13 1.08455 0.00047 0.00000 -0.01827 -0.01846 1.06609 D14 -1.08455 -0.00047 0.00000 0.01827 0.01846 -1.06609 D15 1.00182 -0.00065 0.00000 0.00135 0.00171 1.00353 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.05523 0.00018 0.00000 0.01692 0.01675 1.07197 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00182 0.00065 0.00000 -0.00135 -0.00171 -1.00353 D20 1.60225 -0.00212 0.00000 0.02844 0.02833 1.63058 D21 -1.54406 -0.00151 0.00000 0.04197 0.04192 -1.50213 D22 0.04877 -0.00145 0.00000 -0.02111 -0.02114 0.02762 D23 -3.09754 -0.00084 0.00000 -0.00759 -0.00755 -3.10509 D24 -3.07261 -0.00077 0.00000 -0.03037 -0.03043 -3.10304 D25 0.06427 -0.00016 0.00000 -0.01685 -0.01684 0.04743 D26 -0.02243 0.00129 0.00000 0.01735 0.01733 -0.00510 D27 3.05835 0.00114 0.00000 0.02436 0.02452 3.08287 D28 3.12387 0.00068 0.00000 0.00385 0.00375 3.12762 D29 -0.07854 0.00054 0.00000 0.01085 0.01095 -0.06760 D30 1.37481 -0.00063 0.00000 0.02772 0.02764 1.40244 D31 -1.77149 -0.00002 0.00000 0.04122 0.04122 -1.73028 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.02560 -0.00002 0.00000 0.02696 0.02689 1.05249 D34 -1.31245 0.00079 0.00000 0.03090 0.03078 -1.28167 D35 1.31245 -0.00079 0.00000 -0.03090 -0.03078 1.28167 D36 -0.80354 -0.00081 0.00000 -0.00394 -0.00389 -0.80744 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.02560 0.00002 0.00000 -0.02696 -0.02689 -1.05249 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.80354 0.00081 0.00000 0.00394 0.00389 0.80744 D41 -1.37481 0.00063 0.00000 -0.02772 -0.02764 -1.40244 D42 1.77149 0.00002 0.00000 -0.04122 -0.04122 1.73028 Item Value Threshold Converged? Maximum Force 0.017154 0.000450 NO RMS Force 0.002086 0.000300 NO Maximum Displacement 0.154190 0.001800 NO RMS Displacement 0.046146 0.001200 NO Predicted change in Energy= 3.914511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.597686 0.298887 -0.010821 2 6 0 -1.738154 -0.317092 0.871904 3 6 0 -0.975780 0.294428 1.841597 4 6 0 0.975780 -0.294428 -1.841597 5 6 0 1.738154 0.317092 -0.871904 6 6 0 2.597686 -0.298887 0.010821 7 1 0 -3.187283 -0.276232 -0.694868 8 1 0 -1.648070 -1.386333 0.789335 9 1 0 1.648070 1.386333 -0.789335 10 1 0 2.732760 -1.362042 0.000825 11 1 0 3.187283 0.276232 0.694868 12 1 0 -2.732760 1.362042 -0.000825 13 1 0 -0.362363 -0.281285 2.503648 14 1 0 -0.979152 1.359606 1.971002 15 1 0 0.979152 -1.359606 -1.971002 16 1 0 0.362363 0.281285 -2.503648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377472 0.000000 3 C 2.462123 1.376762 0.000000 4 C 4.058746 3.837842 4.209661 0.000000 5 C 4.420554 3.940529 3.837842 1.376762 0.000000 6 C 5.229693 4.420554 4.058746 2.462123 1.377472 7 H 1.070658 2.134578 3.413218 4.318149 4.964202 8 H 2.093320 1.076202 2.093845 3.872809 4.138585 9 H 4.451412 4.138585 3.872809 2.093845 1.076202 10 H 5.583232 4.673304 4.459328 2.760670 2.137847 11 H 5.827896 4.964202 4.318149 3.413218 2.134578 12 H 1.071748 2.137847 2.760670 4.459328 4.673304 13 H 3.414062 2.134636 1.070531 4.546641 4.020519 14 H 2.769910 2.143693 1.073016 4.592765 4.068501 15 H 4.403031 4.068501 4.592765 1.073016 2.143693 16 H 3.869934 4.020519 4.546641 1.070531 2.134636 6 7 8 9 10 6 C 0.000000 7 H 5.827896 0.000000 8 H 4.451412 2.409224 0.000000 9 H 2.093320 5.114068 4.587420 0.000000 10 H 1.071748 6.058868 4.451294 3.058508 0.000000 11 H 1.070658 6.547647 5.114068 2.409224 1.836363 12 H 5.583232 1.836363 3.058508 4.451294 6.106763 13 H 3.869934 4.267400 2.411025 4.203157 4.124554 14 H 4.403031 3.828665 3.063327 3.810836 5.006721 15 H 2.769910 4.490144 3.810836 3.063327 2.638797 16 H 3.414062 4.022747 4.203157 2.411025 3.819907 11 12 13 14 15 11 H 0.000000 12 H 6.058868 0.000000 13 H 4.022747 3.819907 0.000000 14 H 4.490144 2.638797 1.832120 0.000000 15 H 3.828665 5.006721 4.794260 5.173825 0.000000 16 H 4.267400 4.124554 5.090651 4.794260 1.832120 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.597686 0.298887 -0.010821 2 6 0 -1.738154 -0.317092 0.871904 3 6 0 -0.975780 0.294428 1.841597 4 6 0 0.975780 -0.294428 -1.841597 5 6 0 1.738154 0.317092 -0.871904 6 6 0 2.597686 -0.298887 0.010821 7 1 0 -3.187283 -0.276232 -0.694868 8 1 0 -1.648070 -1.386333 0.789335 9 1 0 1.648070 1.386333 -0.789335 10 1 0 2.732760 -1.362042 0.000825 11 1 0 3.187283 0.276232 0.694868 12 1 0 -2.732760 1.362042 -0.000825 13 1 0 -0.362363 -0.281285 2.503648 14 1 0 -0.979152 1.359606 1.971002 15 1 0 0.979152 -1.359606 -1.971002 16 1 0 0.362363 0.281285 -2.503648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7166991 1.4389613 1.1921487 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 195.7281325281 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.483247649 A.U. after 10 cycles Convg = 0.7872D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016981759 -0.003165627 0.000032483 2 6 -0.000999547 -0.000666252 0.000759723 3 6 0.006582439 -0.001003713 -0.006080486 4 6 -0.006582439 0.001003713 0.006080486 5 6 0.000999547 0.000666252 -0.000759723 6 6 -0.016981759 0.003165627 -0.000032483 7 1 0.000422830 0.000815180 -0.001096305 8 1 -0.001313243 -0.000088450 0.001173180 9 1 0.001313243 0.000088450 -0.001173180 10 1 0.001234928 -0.000695339 0.000265893 11 1 -0.000422830 -0.000815180 0.001096305 12 1 -0.001234928 0.000695339 -0.000265893 13 1 -0.000731863 0.000229078 0.000670263 14 1 -0.000981496 -0.000305059 0.000614936 15 1 0.000981496 0.000305059 -0.000614936 16 1 0.000731863 -0.000229078 -0.000670263 ------------------------------------------------------------------- Cartesian Forces: Max 0.016981759 RMS 0.004038543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015149667 RMS 0.001846580 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 17 18 19 Eigenvalues --- 0.01543 0.00402 0.01310 -0.00583 0.02227 Eigenvalues --- 0.02352 0.02492 0.02752 0.03277 0.03720 Eigenvalues --- 0.03982 0.04105 0.04300 0.04619 0.05944 Eigenvalues --- 0.06715 0.09000 0.09944 0.10043 0.10518 Eigenvalues --- 0.11121 0.11783 0.13093 0.13572 0.15999 Eigenvalues --- 0.16021 0.17034 0.21538 0.34283 0.34427 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34490 Eigenvalues --- 0.34598 0.34698 0.40523 0.47097 0.48027 Eigenvalues --- 0.49083 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00905 0.00141 0.02124 -0.00574 0.00098 R6 R7 R8 R9 R10 1 0.53645 -0.00498 -0.00096 -0.00574 -0.00096 R11 R12 R13 R14 R15 1 -0.00498 -0.00905 0.00098 0.02124 0.00141 R16 A1 A2 A3 A4 1 -0.43112 0.06231 0.02202 -0.07757 0.00674 A5 A6 A7 A8 A9 1 -0.00720 0.00022 -0.08518 0.04086 -0.03785 A10 A11 A12 A13 A14 1 -0.05316 0.02579 -0.00174 -0.08518 0.02579 A15 A16 A17 A18 A19 1 -0.05316 -0.03785 0.04086 -0.00174 0.00674 A20 A21 A22 A23 A24 1 0.00022 -0.00720 0.02202 0.06231 -0.07757 A25 A26 A27 A28 A29 1 0.06824 -0.13947 0.02592 0.06824 0.02592 A30 D1 D2 D3 D4 1 -0.13947 -0.14770 -0.11289 0.00110 0.03591 D5 D6 D7 D8 D9 1 0.04832 0.18672 0.04640 0.01344 0.15184 D10 D11 D12 D13 D14 1 0.01152 0.00000 -0.05488 -0.06931 0.06931 D15 D16 D17 D18 D19 1 0.01443 0.00000 0.05488 0.00000 -0.01442 D20 D21 D22 D23 D24 1 -0.04832 -0.01344 -0.04640 -0.01152 -0.18672 D25 D26 D27 D28 D29 1 -0.15184 -0.00110 0.14770 -0.03591 0.11289 D30 D31 D32 D33 D34 1 0.07143 0.10624 0.00000 0.00950 0.21730 D35 D36 D37 D38 D39 1 -0.21730 -0.20780 0.00000 -0.00950 0.00000 D40 D41 D42 1 0.20780 -0.07143 -0.10624 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.8002 Tangent TS vect // Eig F Eigenval 1 R1 0.03593 -0.00905 0.00478 0.01543 2 R2 -0.00023 0.00141 0.00000 0.00402 3 R3 -0.00062 0.02124 0.00000 0.01310 4 R4 -0.03798 -0.00574 -0.01551 -0.00583 5 R5 -0.00145 0.00098 0.00030 0.02227 6 R6 0.71702 0.53645 0.00000 0.02352 7 R7 -0.00398 -0.00498 -0.00027 0.02492 8 R8 -0.00325 -0.00096 0.00000 0.02752 9 R9 -0.03798 -0.00574 -0.00284 0.03277 10 R10 -0.00325 -0.00096 0.00000 0.03720 11 R11 -0.00398 -0.00498 0.00149 0.03982 12 R12 0.03593 -0.00905 -0.00096 0.04105 13 R13 -0.00145 0.00098 0.00000 0.04300 14 R14 -0.00062 0.02124 0.00000 0.04619 15 R15 -0.00023 0.00141 -0.00228 0.05944 16 R16 -0.54046 -0.43112 0.00000 0.06715 17 A1 0.02159 0.06231 0.00000 0.09000 18 A2 -0.01176 0.02202 0.00000 0.09944 19 A3 -0.01195 -0.07757 0.00165 0.10043 20 A4 0.01853 0.00674 0.00115 0.10518 21 A5 -0.01343 -0.00720 0.00000 0.11121 22 A6 -0.00512 0.00022 0.00082 0.11783 23 A7 -0.10966 -0.08518 0.00352 0.13093 24 A8 -0.02934 0.04086 0.00000 0.13572 25 A9 0.01275 -0.03785 0.00000 0.15999 26 A10 0.02619 -0.05316 0.00008 0.16021 27 A11 -0.00941 0.02579 0.00000 0.17034 28 A12 0.01752 -0.00174 0.00054 0.21538 29 A13 -0.10966 -0.08518 -0.00007 0.34283 30 A14 -0.00941 0.02579 -0.00001 0.34427 31 A15 0.02619 -0.05316 0.00000 0.34436 32 A16 0.01275 -0.03785 0.00000 0.34436 33 A17 -0.02934 0.04086 0.00000 0.34440 34 A18 0.01752 -0.00174 0.00000 0.34440 35 A19 0.01853 0.00674 -0.00024 0.34490 36 A20 -0.00512 0.00022 0.00000 0.34598 37 A21 -0.01343 -0.00720 -0.00045 0.34698 38 A22 -0.01176 0.02202 0.00129 0.40523 39 A23 0.02159 0.06231 -0.00019 0.47097 40 A24 -0.01195 -0.07757 0.00085 0.48027 41 A25 0.09006 0.06824 0.00000 0.49083 42 A26 -0.05099 -0.13947 0.00000 0.49083 43 A27 0.01227 0.02592 0.000001000.00000 44 A28 0.09006 0.06824 0.000001000.00000 45 A29 0.01227 0.02592 0.000001000.00000 46 A30 -0.05099 -0.13947 0.000001000.00000 47 D1 0.04234 -0.14770 0.000001000.00000 48 D2 0.04421 -0.11289 0.000001000.00000 49 D3 -0.00545 0.00110 0.000001000.00000 50 D4 -0.00358 0.03591 0.000001000.00000 51 D5 0.07460 0.04832 0.000001000.00000 52 D6 0.09439 0.18672 0.000001000.00000 53 D7 -0.00878 0.04640 0.000001000.00000 54 D8 0.07269 0.01344 0.000001000.00000 55 D9 0.09248 0.15184 0.000001000.00000 56 D10 -0.01068 0.01152 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01386 -0.05488 0.000001000.00000 59 D13 0.04075 -0.06931 0.000001000.00000 60 D14 -0.04075 0.06931 0.000001000.00000 61 D15 -0.02689 0.01443 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.01386 0.05488 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.02689 -0.01442 0.000001000.00000 66 D20 -0.07460 -0.04832 0.000001000.00000 67 D21 -0.07269 -0.01344 0.000001000.00000 68 D22 0.00878 -0.04640 0.000001000.00000 69 D23 0.01068 -0.01152 0.000001000.00000 70 D24 -0.09439 -0.18672 0.000001000.00000 71 D25 -0.09248 -0.15184 0.000001000.00000 72 D26 0.00545 -0.00110 0.000001000.00000 73 D27 -0.04234 0.14770 0.000001000.00000 74 D28 0.00358 -0.03591 0.000001000.00000 75 D29 -0.04421 0.11289 0.000001000.00000 76 D30 0.09529 0.07143 0.000001000.00000 77 D31 0.09716 0.10624 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04866 0.00950 0.000001000.00000 80 D34 0.09815 0.21730 0.000001000.00000 81 D35 -0.09815 -0.21730 0.000001000.00000 82 D36 -0.04948 -0.20780 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04866 -0.00950 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04948 0.20780 0.000001000.00000 87 D41 -0.09529 -0.07143 0.000001000.00000 88 D42 -0.09716 -0.10624 0.000001000.00000 RFO step: Lambda0=1.679432626D-02 Lambda= 1.23980996D-02. Inconsistency: ModMin= 2 Eigenvalue= 4.02452894D-03. Error termination via Lnk1e in C:\G03W\l103.exe at Thu Mar 17 13:56:58 2011. Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1