Entering Link 1 = C:\G09W\l1.exe PID= 5536. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Repeats\MS_chair_ts_OPT_DERIVATIVE_22.chk -------------------------------- # opt=(ts,modredundant) hf/3-21g -------------------------------- 1/5=1,18=120,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- MS_chair_ts_OPT_DERIVATIVE_22 ----------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.07034 1.20791 -0.2537 C -1.4398 -0.00001 0.30541 C -1.07033 -1.20788 -0.25384 H -1.35898 2.1291 0.2176 H -1.80257 -0.00008 1.31834 H -1.35907 -2.12913 0.21727 H -0.89542 -1.27384 -1.31035 H -0.89549 1.27404 -1.31021 C 1.0703 -1.2079 0.25383 C 1.43983 -0.00003 -0.3054 C 1.07035 1.2079 0.25369 H 1.35906 -2.12916 -0.21726 H 1.80271 -0.0001 -1.31829 H 1.35905 2.12909 -0.21758 H 0.89542 1.27404 1.31018 H 0.89532 -1.27386 1.31033 The following ModRedundant input section has been read: B 1 11 D B 3 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 estimate D2E/DX2 ! ! R2 R(1,4) 1.0743 estimate D2E/DX2 ! ! R3 R(1,8) 1.0729 estimate D2E/DX2 ! ! R4 R(1,10) 2.7862 estimate D2E/DX2 ! ! R5 R(1,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R6 R(1,14) 2.5984 estimate D2E/DX2 ! ! R7 R(1,15) 2.5128 estimate D2E/DX2 ! ! R8 R(2,3) 1.3814 estimate D2E/DX2 ! ! R9 R(2,5) 1.0759 estimate D2E/DX2 ! ! R10 R(2,9) 2.7861 estimate D2E/DX2 ! ! R11 R(2,11) 2.7861 estimate D2E/DX2 ! ! R12 R(2,15) 2.8436 estimate D2E/DX2 ! ! R13 R(2,16) 2.8435 estimate D2E/DX2 ! ! R14 R(3,6) 1.0743 estimate D2E/DX2 ! ! R15 R(3,7) 1.0729 estimate D2E/DX2 ! ! R16 R(3,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R17 R(3,10) 2.7861 estimate D2E/DX2 ! ! R18 R(3,12) 2.5985 estimate D2E/DX2 ! ! R19 R(3,16) 2.5129 estimate D2E/DX2 ! ! R20 R(4,11) 2.5984 estimate D2E/DX2 ! ! R21 R(6,9) 2.5984 estimate D2E/DX2 ! ! R22 R(7,9) 2.513 estimate D2E/DX2 ! ! R23 R(7,10) 2.8436 estimate D2E/DX2 ! ! R24 R(8,10) 2.8437 estimate D2E/DX2 ! ! R25 R(8,11) 2.5129 estimate D2E/DX2 ! ! R26 R(9,10) 1.3814 estimate D2E/DX2 ! ! R27 R(9,12) 1.0743 estimate D2E/DX2 ! ! R28 R(9,16) 1.0729 estimate D2E/DX2 ! ! R29 R(10,11) 1.3814 estimate D2E/DX2 ! ! R30 R(10,13) 1.0759 estimate D2E/DX2 ! ! R31 R(11,14) 1.0743 estimate D2E/DX2 ! ! R32 R(11,15) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0271 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.7387 estimate D2E/DX2 ! ! A3 A(2,1,10) 82.4934 estimate D2E/DX2 ! ! A4 A(2,1,14) 123.6716 estimate D2E/DX2 ! ! A5 A(4,1,8) 115.0206 estimate D2E/DX2 ! ! A6 A(4,1,10) 128.4614 estimate D2E/DX2 ! ! A7 A(4,1,14) 86.6239 estimate D2E/DX2 ! ! A8 A(4,1,15) 85.1002 estimate D2E/DX2 ! ! A9 A(8,1,14) 80.7622 estimate D2E/DX2 ! ! A10 A(8,1,15) 118.929 estimate D2E/DX2 ! ! A11 A(10,1,14) 46.4986 estimate D2E/DX2 ! ! A12 A(10,1,15) 47.0125 estimate D2E/DX2 ! ! A13 A(14,1,15) 41.4632 estimate D2E/DX2 ! ! A14 A(1,2,3) 121.9514 estimate D2E/DX2 ! ! A15 A(1,2,5) 118.1178 estimate D2E/DX2 ! ! A16 A(1,2,9) 97.5071 estimate D2E/DX2 ! ! A17 A(1,2,16) 108.3694 estimate D2E/DX2 ! ! A18 A(3,2,5) 118.1167 estimate D2E/DX2 ! ! A19 A(3,2,11) 97.5042 estimate D2E/DX2 ! ! A20 A(3,2,15) 108.3708 estimate D2E/DX2 ! ! A21 A(5,2,9) 108.7338 estimate D2E/DX2 ! ! A22 A(5,2,11) 108.74 estimate D2E/DX2 ! ! A23 A(5,2,15) 86.8049 estimate D2E/DX2 ! ! A24 A(5,2,16) 86.7979 estimate D2E/DX2 ! ! A25 A(9,2,11) 51.3852 estimate D2E/DX2 ! ! A26 A(9,2,15) 57.3785 estimate D2E/DX2 ! ! A27 A(11,2,16) 57.3784 estimate D2E/DX2 ! ! A28 A(15,2,16) 53.2329 estimate D2E/DX2 ! ! A29 A(2,3,6) 120.0274 estimate D2E/DX2 ! ! A30 A(2,3,7) 119.7364 estimate D2E/DX2 ! ! A31 A(2,3,10) 82.4955 estimate D2E/DX2 ! ! A32 A(2,3,12) 123.6675 estimate D2E/DX2 ! ! A33 A(6,3,7) 115.0206 estimate D2E/DX2 ! ! A34 A(6,3,10) 128.4663 estimate D2E/DX2 ! ! A35 A(6,3,12) 86.6217 estimate D2E/DX2 ! ! A36 A(6,3,16) 85.1099 estimate D2E/DX2 ! ! A37 A(7,3,12) 80.7734 estimate D2E/DX2 ! ! A38 A(7,3,16) 118.9341 estimate D2E/DX2 ! ! A39 A(10,3,12) 46.4992 estimate D2E/DX2 ! ! A40 A(10,3,16) 47.0124 estimate D2E/DX2 ! ! A41 A(12,3,16) 41.4621 estimate D2E/DX2 ! ! A42 A(2,9,6) 46.4997 estimate D2E/DX2 ! ! A43 A(2,9,7) 47.0123 estimate D2E/DX2 ! ! A44 A(2,9,10) 82.4969 estimate D2E/DX2 ! ! A45 A(2,9,12) 128.4691 estimate D2E/DX2 ! ! A46 A(6,9,7) 41.4622 estimate D2E/DX2 ! ! A47 A(6,9,10) 123.6699 estimate D2E/DX2 ! ! A48 A(6,9,12) 86.6234 estimate D2E/DX2 ! ! A49 A(6,9,16) 80.7688 estimate D2E/DX2 ! ! A50 A(7,9,12) 85.1129 estimate D2E/DX2 ! ! A51 A(7,9,16) 118.9293 estimate D2E/DX2 ! ! A52 A(10,9,12) 120.0278 estimate D2E/DX2 ! ! A53 A(10,9,16) 119.7369 estimate D2E/DX2 ! ! A54 A(12,9,16) 115.0195 estimate D2E/DX2 ! ! A55 A(1,10,3) 51.3845 estimate D2E/DX2 ! ! A56 A(1,10,7) 57.3766 estimate D2E/DX2 ! ! A57 A(1,10,9) 97.5026 estimate D2E/DX2 ! ! A58 A(1,10,13) 108.7449 estimate D2E/DX2 ! ! A59 A(3,10,8) 57.3768 estimate D2E/DX2 ! ! A60 A(3,10,11) 97.5057 estimate D2E/DX2 ! ! A61 A(3,10,13) 108.739 estimate D2E/DX2 ! ! A62 A(7,10,8) 53.2305 estimate D2E/DX2 ! ! A63 A(7,10,11) 108.3665 estimate D2E/DX2 ! ! A64 A(7,10,13) 86.8039 estimate D2E/DX2 ! ! A65 A(8,10,9) 108.3679 estimate D2E/DX2 ! ! A66 A(8,10,13) 86.8105 estimate D2E/DX2 ! ! A67 A(9,10,11) 121.9516 estimate D2E/DX2 ! ! A68 A(9,10,13) 118.1173 estimate D2E/DX2 ! ! A69 A(11,10,13) 118.1176 estimate D2E/DX2 ! ! A70 A(2,11,4) 46.4991 estimate D2E/DX2 ! ! A71 A(2,11,8) 47.0124 estimate D2E/DX2 ! ! A72 A(2,11,10) 82.4946 estimate D2E/DX2 ! ! A73 A(2,11,14) 128.4648 estimate D2E/DX2 ! ! A74 A(4,11,8) 41.4633 estimate D2E/DX2 ! ! A75 A(4,11,10) 123.6738 estimate D2E/DX2 ! ! A76 A(4,11,14) 86.6262 estimate D2E/DX2 ! ! A77 A(4,11,15) 80.7577 estimate D2E/DX2 ! ! A78 A(8,11,14) 85.1037 estimate D2E/DX2 ! ! A79 A(8,11,15) 118.9241 estimate D2E/DX2 ! ! A80 A(10,11,14) 120.0275 estimate D2E/DX2 ! ! A81 A(10,11,15) 119.7387 estimate D2E/DX2 ! ! A82 A(14,11,15) 115.0199 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -178.8318 estimate D2E/DX2 ! ! D2 D(4,1,2,5) -14.465 estimate D2E/DX2 ! ! D3 D(4,1,2,9) -130.4229 estimate D2E/DX2 ! ! D4 D(4,1,2,16) -110.821 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 27.9416 estimate D2E/DX2 ! ! D6 D(8,1,2,5) -167.6916 estimate D2E/DX2 ! ! D7 D(8,1,2,9) 76.3505 estimate D2E/DX2 ! ! D8 D(8,1,2,16) 95.9525 estimate D2E/DX2 ! ! D9 D(10,1,2,3) -48.4065 estimate D2E/DX2 ! ! D10 D(10,1,2,5) 115.9603 estimate D2E/DX2 ! ! D11 D(10,1,2,9) 0.0023 estimate D2E/DX2 ! ! D12 D(10,1,2,16) 19.6043 estimate D2E/DX2 ! ! D13 D(14,1,2,3) -71.1747 estimate D2E/DX2 ! ! D14 D(14,1,2,5) 93.1921 estimate D2E/DX2 ! ! D15 D(14,1,2,9) -22.7658 estimate D2E/DX2 ! ! D16 D(14,1,2,16) -3.1639 estimate D2E/DX2 ! ! D17 D(2,1,10,3) 23.7451 estimate D2E/DX2 ! ! D18 D(2,1,10,7) 49.82 estimate D2E/DX2 ! ! D19 D(2,1,10,9) -0.0047 estimate D2E/DX2 ! ! D20 D(2,1,10,13) 123.1339 estimate D2E/DX2 ! ! D21 D(4,1,10,3) 146.4237 estimate D2E/DX2 ! ! D22 D(4,1,10,7) 172.4985 estimate D2E/DX2 ! ! D23 D(4,1,10,9) 122.6738 estimate D2E/DX2 ! ! D24 D(4,1,10,13) -114.1876 estimate D2E/DX2 ! ! D25 D(14,1,10,3) 177.3843 estimate D2E/DX2 ! ! D26 D(14,1,10,7) -156.5409 estimate D2E/DX2 ! ! D27 D(14,1,10,9) 153.6344 estimate D2E/DX2 ! ! D28 D(14,1,10,13) -83.227 estimate D2E/DX2 ! ! D29 D(15,1,10,3) 119.2375 estimate D2E/DX2 ! ! D30 D(15,1,10,7) 145.3123 estimate D2E/DX2 ! ! D31 D(15,1,10,9) 95.4876 estimate D2E/DX2 ! ! D32 D(15,1,10,13) -141.3738 estimate D2E/DX2 ! ! D33 D(1,2,3,6) 178.8401 estimate D2E/DX2 ! ! D34 D(1,2,3,7) -27.9379 estimate D2E/DX2 ! ! D35 D(1,2,3,10) 48.4076 estimate D2E/DX2 ! ! D36 D(1,2,3,12) 71.1892 estimate D2E/DX2 ! ! D37 D(5,2,3,6) 14.4731 estimate D2E/DX2 ! ! D38 D(5,2,3,7) 167.6951 estimate D2E/DX2 ! ! D39 D(5,2,3,10) -115.9594 estimate D2E/DX2 ! ! D40 D(5,2,3,12) -93.1778 estimate D2E/DX2 ! ! D41 D(11,2,3,6) 130.4363 estimate D2E/DX2 ! ! D42 D(11,2,3,7) -76.3418 estimate D2E/DX2 ! ! D43 D(11,2,3,10) 0.0037 estimate D2E/DX2 ! ! D44 D(11,2,3,12) 22.7853 estimate D2E/DX2 ! ! D45 D(15,2,3,6) 110.8378 estimate D2E/DX2 ! ! D46 D(15,2,3,7) -95.9402 estimate D2E/DX2 ! ! D47 D(15,2,3,10) -19.5947 estimate D2E/DX2 ! ! D48 D(15,2,3,12) 3.1869 estimate D2E/DX2 ! ! D49 D(1,2,9,6) -153.6285 estimate D2E/DX2 ! ! D50 D(1,2,9,7) -95.4836 estimate D2E/DX2 ! ! D51 D(1,2,9,10) -0.0047 estimate D2E/DX2 ! ! D52 D(1,2,9,12) -122.6899 estimate D2E/DX2 ! ! D53 D(5,2,9,6) 83.2344 estimate D2E/DX2 ! ! D54 D(5,2,9,7) 141.3792 estimate D2E/DX2 ! ! D55 D(5,2,9,10) -123.1419 estimate D2E/DX2 ! ! D56 D(5,2,9,12) 114.1729 estimate D2E/DX2 ! ! D57 D(11,2,9,6) -177.367 estimate D2E/DX2 ! ! D58 D(11,2,9,7) -119.2221 estimate D2E/DX2 ! ! D59 D(11,2,9,10) -23.7432 estimate D2E/DX2 ! ! D60 D(11,2,9,12) -146.4285 estimate D2E/DX2 ! ! D61 D(15,2,9,6) 156.5593 estimate D2E/DX2 ! ! D62 D(15,2,9,7) -145.2959 estimate D2E/DX2 ! ! D63 D(15,2,9,10) -49.817 estimate D2E/DX2 ! ! D64 D(15,2,9,12) -172.5022 estimate D2E/DX2 ! ! D65 D(3,2,11,4) 153.6334 estimate D2E/DX2 ! ! D66 D(3,2,11,8) 95.4867 estimate D2E/DX2 ! ! D67 D(3,2,11,10) -0.0075 estimate D2E/DX2 ! ! D68 D(3,2,11,14) 122.6738 estimate D2E/DX2 ! ! D69 D(5,2,11,4) -83.2299 estimate D2E/DX2 ! ! D70 D(5,2,11,8) -141.3766 estimate D2E/DX2 ! ! D71 D(5,2,11,10) 123.1293 estimate D2E/DX2 ! ! D72 D(5,2,11,14) -114.1894 estimate D2E/DX2 ! ! D73 D(9,2,11,4) 177.3844 estimate D2E/DX2 ! ! D74 D(9,2,11,8) 119.2377 estimate D2E/DX2 ! ! D75 D(9,2,11,10) 23.7435 estimate D2E/DX2 ! ! D76 D(9,2,11,14) 146.4248 estimate D2E/DX2 ! ! D77 D(16,2,11,4) -156.5408 estimate D2E/DX2 ! ! D78 D(16,2,11,8) 145.3125 estimate D2E/DX2 ! ! D79 D(16,2,11,10) 49.8184 estimate D2E/DX2 ! ! D80 D(16,2,11,14) 172.4997 estimate D2E/DX2 ! ! D81 D(11,2,15,1) 54.2033 estimate D2E/DX2 ! ! D82 D(2,3,10,1) -23.7448 estimate D2E/DX2 ! ! D83 D(2,3,10,8) -49.8184 estimate D2E/DX2 ! ! D84 D(2,3,10,11) -0.0075 estimate D2E/DX2 ! ! D85 D(2,3,10,13) -123.1456 estimate D2E/DX2 ! ! D86 D(6,3,10,1) -146.4273 estimate D2E/DX2 ! ! D87 D(6,3,10,8) -172.5009 estimate D2E/DX2 ! ! D88 D(6,3,10,11) -122.69 estimate D2E/DX2 ! ! D89 D(6,3,10,13) 114.1719 estimate D2E/DX2 ! ! D90 D(12,3,10,1) -177.3669 estimate D2E/DX2 ! ! D91 D(12,3,10,8) 156.5594 estimate D2E/DX2 ! ! D92 D(12,3,10,11) -153.6296 estimate D2E/DX2 ! ! D93 D(12,3,10,13) 83.2322 estimate D2E/DX2 ! ! D94 D(16,3,10,1) -119.222 estimate D2E/DX2 ! ! D95 D(16,3,10,8) -145.2957 estimate D2E/DX2 ! ! D96 D(16,3,10,11) -95.4847 estimate D2E/DX2 ! ! D97 D(16,3,10,13) 141.3771 estimate D2E/DX2 ! ! D98 D(9,3,16,2) 115.7125 estimate D2E/DX2 ! ! D99 D(3,7,9,10) -115.7132 estimate D2E/DX2 ! ! D100 D(1,8,10,11) -54.2021 estimate D2E/DX2 ! ! D101 D(2,9,10,1) 0.0023 estimate D2E/DX2 ! ! D102 D(2,9,10,8) -19.5959 estimate D2E/DX2 ! ! D103 D(2,9,10,11) 48.4036 estimate D2E/DX2 ! ! D104 D(2,9,10,13) -115.9659 estimate D2E/DX2 ! ! D105 D(6,9,10,1) 22.7835 estimate D2E/DX2 ! ! D106 D(6,9,10,8) 3.1853 estimate D2E/DX2 ! ! D107 D(6,9,10,11) 71.1848 estimate D2E/DX2 ! ! D108 D(6,9,10,13) -93.1847 estimate D2E/DX2 ! ! D109 D(12,9,10,1) 130.4392 estimate D2E/DX2 ! ! D110 D(12,9,10,8) 110.841 estimate D2E/DX2 ! ! D111 D(12,9,10,11) 178.8405 estimate D2E/DX2 ! ! D112 D(12,9,10,13) 14.471 estimate D2E/DX2 ! ! D113 D(16,9,10,1) -76.3394 estimate D2E/DX2 ! ! D114 D(16,9,10,8) -95.9376 estimate D2E/DX2 ! ! D115 D(16,9,10,11) -27.9381 estimate D2E/DX2 ! ! D116 D(16,9,10,13) 167.6924 estimate D2E/DX2 ! ! D117 D(3,10,11,2) 0.0037 estimate D2E/DX2 ! ! D118 D(3,10,11,4) -22.7638 estimate D2E/DX2 ! ! D119 D(3,10,11,14) -130.4265 estimate D2E/DX2 ! ! D120 D(3,10,11,15) 76.3478 estimate D2E/DX2 ! ! D121 D(7,10,11,2) 19.6056 estimate D2E/DX2 ! ! D122 D(7,10,11,4) -3.1619 estimate D2E/DX2 ! ! D123 D(7,10,11,14) -110.8246 estimate D2E/DX2 ! ! D124 D(7,10,11,15) 95.9497 estimate D2E/DX2 ! ! D125 D(9,10,11,2) -48.4025 estimate D2E/DX2 ! ! D126 D(9,10,11,4) -71.1701 estimate D2E/DX2 ! ! D127 D(9,10,11,14) -178.8327 estimate D2E/DX2 ! ! D128 D(9,10,11,15) 27.9416 estimate D2E/DX2 ! ! D129 D(13,10,11,2) 115.967 estimate D2E/DX2 ! ! D130 D(13,10,11,4) 93.1994 estimate D2E/DX2 ! ! D131 D(13,10,11,14) -14.4632 estimate D2E/DX2 ! ! D132 D(13,10,11,15) -167.6889 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -1.070344 1.207913 -0.253699 2 6 0 -1.439803 -0.000013 0.305415 3 6 0 -1.070330 -1.207884 -0.253842 4 1 0 -1.358983 2.129103 0.217597 5 1 0 -1.802572 -0.000083 1.318345 6 1 0 -1.359071 -2.129134 0.217273 7 1 0 -0.895425 -1.273837 -1.310353 8 1 0 -0.895489 1.274043 -1.310206 9 6 0 1.070297 -1.207899 0.253830 10 6 0 1.439828 -0.000035 -0.305399 11 6 0 1.070350 1.207901 0.253688 12 1 0 1.359059 -2.129157 -0.217256 13 1 0 1.802708 -0.000102 -1.318289 14 1 0 1.359047 2.129089 -0.217577 15 1 0 0.895421 1.274036 1.310184 16 1 0 0.895318 -1.273861 1.310329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381374 0.000000 3 C 2.415797 1.381388 0.000000 4 H 1.074255 2.132458 3.382464 0.000000 5 H 2.113465 1.075931 2.113464 2.437591 0.000000 6 H 3.382464 2.132473 1.074254 4.258237 2.437603 7 H 2.702998 2.128305 1.072921 3.758925 3.058663 8 H 1.072919 2.128316 2.703043 1.811115 3.058673 9 C 3.267428 2.786083 2.200003 4.127748 3.293234 10 C 2.786176 2.943700 2.786117 3.555291 3.626251 11 C 2.200003 2.786144 3.267432 2.598380 3.293387 12 H 4.127877 3.555288 2.598463 5.070467 4.109372 13 H 3.293491 3.626333 3.293346 4.109593 4.466529 14 H 2.598424 3.555299 4.127780 2.752647 4.109533 15 H 2.512834 2.843595 3.531328 2.647117 2.983725 16 H 3.531178 2.843473 2.512918 4.225649 2.983486 6 7 8 9 10 6 H 0.000000 7 H 1.811116 0.000000 8 H 3.758951 2.547880 0.000000 9 C 2.598430 2.512983 3.531369 0.000000 10 C 3.555289 2.843574 2.843698 1.381386 0.000000 11 C 4.127858 3.531220 2.512899 2.415800 1.381376 12 H 2.752643 2.647476 4.226026 1.074254 2.132476 13 H 4.109449 2.983686 2.983920 2.113470 1.075932 14 H 5.070475 4.225719 2.647239 3.382468 2.132464 15 H 4.225962 4.070135 3.173926 2.703048 2.128319 16 H 2.647364 3.174073 4.070137 1.072921 2.128310 11 12 13 14 15 11 C 0.000000 12 H 3.382469 0.000000 13 H 2.113464 2.437616 0.000000 14 H 1.074255 4.258246 2.437592 0.000000 15 H 1.072920 3.758956 3.058671 1.811109 0.000000 16 H 2.703011 1.811106 3.058669 3.758937 2.547897 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070344 1.207913 -0.253699 2 6 0 -1.439803 -0.000012 0.305415 3 6 0 -1.070330 -1.207884 -0.253842 4 1 0 -1.358983 2.129103 0.217597 5 1 0 -1.802572 -0.000083 1.318345 6 1 0 -1.359071 -2.129134 0.217273 7 1 0 -0.895425 -1.273837 -1.310353 8 1 0 -0.895489 1.274043 -1.310206 9 6 0 1.070297 -1.207899 0.253830 10 6 0 1.439828 -0.000035 -0.305399 11 6 0 1.070350 1.207901 0.253688 12 1 0 1.359059 -2.129157 -0.217256 13 1 0 1.802708 -0.000102 -1.318289 14 1 0 1.359047 2.129089 -0.217577 15 1 0 0.895421 1.274036 1.310184 16 1 0 0.895318 -1.273861 1.310329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620079 3.6644282 2.3307082 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7300219391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615184401 A.U. after 10 cycles Convg = 0.8711D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15287 Alpha occ. eigenvalues -- -11.15285 -1.08958 -1.03944 -0.94001 -0.87941 Alpha occ. eigenvalues -- -0.75803 -0.74725 -0.65315 -0.63691 -0.60330 Alpha occ. eigenvalues -- -0.57873 -0.52961 -0.51239 -0.50422 -0.49618 Alpha occ. eigenvalues -- -0.47984 -0.30266 -0.30060 Alpha virt. eigenvalues -- 0.15810 0.16891 0.28187 0.28814 0.31325 Alpha virt. eigenvalues -- 0.31958 0.32708 0.32977 0.37696 0.38173 Alpha virt. eigenvalues -- 0.38743 0.38762 0.41740 0.53945 0.53996 Alpha virt. eigenvalues -- 0.58239 0.58619 0.87546 0.88089 0.88565 Alpha virt. eigenvalues -- 0.93207 0.98201 0.99654 1.06232 1.07149 Alpha virt. eigenvalues -- 1.07228 1.08351 1.11641 1.13239 1.18318 Alpha virt. eigenvalues -- 1.24310 1.30005 1.30328 1.31638 1.33884 Alpha virt. eigenvalues -- 1.34740 1.38117 1.40399 1.41065 1.43304 Alpha virt. eigenvalues -- 1.46188 1.51122 1.60773 1.64806 1.65637 Alpha virt. eigenvalues -- 1.75781 1.86352 1.97311 2.23422 2.26144 Alpha virt. eigenvalues -- 2.66269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304174 0.441285 -0.106075 0.389727 -0.040864 0.003065 2 C 0.441285 5.273129 0.441266 -0.046117 0.405875 -0.046114 3 C -0.106075 0.441266 5.304165 0.003065 -0.040865 0.389725 4 H 0.389727 -0.046117 0.003065 0.470881 -0.002135 -0.000058 5 H -0.040864 0.405875 -0.040865 -0.002135 0.464145 -0.002135 6 H 0.003065 -0.046114 0.389725 -0.000058 -0.002135 0.470877 7 H 0.000581 -0.051722 0.397133 -0.000016 0.002195 -0.023595 8 H 0.397135 -0.051718 0.000581 -0.023595 0.002195 -0.000016 9 C -0.016808 -0.036351 0.096350 0.000123 0.000130 -0.006549 10 C -0.036341 -0.038544 -0.036347 0.000510 0.000027 0.000510 11 C 0.096318 -0.036346 -0.016808 -0.006548 0.000131 0.000123 12 H 0.000123 0.000510 -0.006547 0.000000 -0.000007 -0.000048 13 H 0.000131 0.000027 0.000130 -0.000007 0.000003 -0.000007 14 H -0.006546 0.000510 0.000123 -0.000048 -0.000007 0.000000 15 H -0.011856 -0.003750 0.000323 -0.000244 0.000266 -0.000005 16 H 0.000323 -0.003750 -0.011855 -0.000005 0.000267 -0.000244 7 8 9 10 11 12 1 C 0.000581 0.397135 -0.016808 -0.036341 0.096318 0.000123 2 C -0.051722 -0.051718 -0.036351 -0.038544 -0.036346 0.000510 3 C 0.397133 0.000581 0.096350 -0.036347 -0.016808 -0.006547 4 H -0.000016 -0.023595 0.000123 0.000510 -0.006548 0.000000 5 H 0.002195 0.002195 0.000130 0.000027 0.000131 -0.000007 6 H -0.023595 -0.000016 -0.006549 0.000510 0.000123 -0.000048 7 H 0.469735 0.001818 -0.011852 -0.003748 0.000323 -0.000244 8 H 0.001818 0.469727 0.000323 -0.003748 -0.011853 -0.000005 9 C -0.011852 0.000323 5.304161 0.441267 -0.106072 0.389725 10 C -0.003748 -0.003748 0.441267 5.273119 0.441285 -0.046113 11 C 0.000323 -0.011853 -0.106072 0.441285 5.304173 0.003065 12 H -0.000244 -0.000005 0.389725 -0.046113 0.003065 0.470877 13 H 0.000266 0.000266 -0.040864 0.405875 -0.040864 -0.002135 14 H -0.000005 -0.000244 0.003065 -0.046115 0.389727 -0.000058 15 H 0.000002 0.000523 0.000581 -0.051719 0.397136 -0.000016 16 H 0.000523 0.000002 0.397134 -0.051722 0.000582 -0.023596 13 14 15 16 1 C 0.000131 -0.006546 -0.011856 0.000323 2 C 0.000027 0.000510 -0.003750 -0.003750 3 C 0.000130 0.000123 0.000323 -0.011855 4 H -0.000007 -0.000048 -0.000244 -0.000005 5 H 0.000003 -0.000007 0.000266 0.000267 6 H -0.000007 0.000000 -0.000005 -0.000244 7 H 0.000266 -0.000005 0.000002 0.000523 8 H 0.000266 -0.000244 0.000523 0.000002 9 C -0.040864 0.003065 0.000581 0.397134 10 C 0.405875 -0.046115 -0.051719 -0.051722 11 C -0.040864 0.389727 0.397136 0.000582 12 H -0.002135 -0.000058 -0.000016 -0.023596 13 H 0.464141 -0.002135 0.002195 0.002195 14 H -0.002135 0.470881 -0.023596 -0.000016 15 H 0.002195 -0.023596 0.469732 0.001818 16 H 0.002195 -0.000016 0.001818 0.469739 Mulliken atomic charges: 1 1 C -0.414372 2 C -0.248194 3 C -0.414364 4 H 0.214467 5 H 0.210780 6 H 0.214470 7 H 0.218605 8 H 0.218610 9 C -0.414365 10 C -0.248198 11 C -0.414372 12 H 0.214468 13 H 0.210782 14 H 0.214465 15 H 0.218610 16 H 0.218606 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018705 2 C -0.037414 3 C 0.018711 9 C 0.018709 10 C -0.037416 11 C 0.018704 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.5687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9692 YY= -35.6269 ZZ= -36.6071 XY= 0.0001 XZ= -1.9029 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2348 YY= 3.1075 ZZ= 2.1273 XY= 0.0001 XZ= -1.9029 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= -0.0003 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0014 XXZ= -0.0009 XZZ= -0.0004 YZZ= 0.0005 YYZ= 0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.7842 YYYY= -307.7004 ZZZZ= -87.1225 XXXY= 0.0007 XXXZ= -13.5497 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= -2.5949 ZZZY= 0.0000 XXYY= -116.3282 XXZZ= -78.7407 YYZZ= -68.7764 XXYZ= 0.0000 YYXZ= -4.1280 ZZXY= 0.0000 N-N= 2.277300219391D+02 E-N=-9.937332548690D+02 KE= 2.311156708957D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010926221 -0.000113222 0.002685477 2 6 -0.000062869 -0.000003878 -0.000177560 3 6 0.010929377 0.000119757 0.002689580 4 1 0.000075867 0.000020154 -0.000001595 5 1 -0.000028422 0.000001058 0.000022769 6 1 0.000079003 -0.000020697 0.000000978 7 1 0.000002812 -0.000056671 0.000017664 8 1 0.000000491 0.000053749 0.000016611 9 6 -0.010930528 0.000116563 -0.002686728 10 6 0.000063691 0.000000136 0.000175863 11 6 -0.010926624 -0.000114431 -0.002681766 12 1 -0.000079309 -0.000020306 -0.000002761 13 1 0.000026033 -0.000000135 -0.000023315 14 1 -0.000076813 0.000019758 -0.000000073 15 1 0.000001708 0.000053264 -0.000017321 16 1 -0.000000637 -0.000055100 -0.000017823 ------------------------------------------------------------------- Cartesian Forces: Max 0.010930528 RMS 0.003249112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002320776 RMS 0.000459197 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006929 RMS(Int)= 0.00028438 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070073 1.207953 -0.253673 2 6 0 -1.439738 -0.000052 0.305442 3 6 0 -1.070328 -1.207947 -0.253844 4 1 0 -1.358865 2.129233 0.217666 5 1 0 -1.802512 -0.000117 1.318370 6 1 0 -1.359089 -2.129194 0.217262 7 1 0 -0.895436 -1.273893 -1.310370 8 1 0 -0.895356 1.274128 -1.310281 9 6 0 1.070296 -1.207963 0.253832 10 6 0 1.439763 -0.000074 -0.305426 11 6 0 1.070079 1.207940 0.253661 12 1 0 1.359077 -2.129217 -0.217245 13 1 0 1.802648 -0.000137 -1.318315 14 1 0 1.358928 2.129219 -0.217646 15 1 0 0.895289 1.274120 1.310258 16 1 0 0.895329 -1.273917 1.310346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381499 0.000000 3 C 2.415900 1.381403 0.000000 4 H 1.074392 2.132628 3.382654 0.000000 5 H 2.113580 1.075931 2.113482 2.437726 0.000000 6 H 3.382582 2.132493 1.074253 4.258427 2.437629 7 H 2.703085 2.128329 1.072932 3.759113 3.058687 8 H 1.072998 2.128484 2.703215 1.811261 3.058829 9 C 3.267321 2.786034 2.200002 4.127833 3.293199 10 C 2.785908 2.943584 2.786068 3.555263 3.626164 11 C 2.199463 2.785877 3.267326 2.598046 3.293143 12 H 4.127808 3.555266 2.598478 5.070578 4.109359 13 H 3.293246 3.626246 3.293311 4.109576 4.466463 14 H 2.598091 3.555271 4.127866 2.752435 4.109516 15 H 2.512549 2.843505 3.531391 2.646920 2.983601 16 H 3.531096 2.843432 2.512937 4.225728 2.983451 6 7 8 9 10 6 H 0.000000 7 H 1.811125 0.000000 8 H 3.759127 2.548021 0.000000 9 C 2.598445 2.513002 3.531432 0.000000 10 C 3.555267 2.843533 2.843608 1.381402 0.000000 11 C 4.127789 3.531138 2.512614 2.415903 1.381501 12 H 2.752675 2.647514 4.226104 1.074252 2.132495 13 H 4.109436 2.983651 2.983797 2.113488 1.075932 14 H 5.070586 4.225799 2.647042 3.382659 2.132634 15 H 4.226039 4.070228 3.173898 2.703220 2.128487 16 H 2.647401 3.174113 4.070230 1.072933 2.128334 11 12 13 14 15 11 C 0.000000 12 H 3.382587 0.000000 13 H 2.113579 2.437641 0.000000 14 H 1.074392 4.258436 2.437727 0.000000 15 H 1.072999 3.759132 3.058827 1.811255 0.000000 16 H 2.703098 1.811114 3.058693 3.759125 2.548038 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070073 1.207967 -0.253673 2 6 0 -1.439738 -0.000038 0.305442 3 6 0 -1.070328 -1.207934 -0.253844 4 1 0 -1.358865 2.129247 0.217666 5 1 0 -1.802512 -0.000103 1.318370 6 1 0 -1.359089 -2.129180 0.217262 7 1 0 -0.895436 -1.273879 -1.310370 8 1 0 -0.895356 1.274142 -1.310281 9 6 0 1.070296 -1.207949 0.253832 10 6 0 1.439763 -0.000060 -0.305426 11 6 0 1.070079 1.207954 0.253661 12 1 0 1.359077 -2.129204 -0.217245 13 1 0 1.802648 -0.000123 -1.318315 14 1 0 1.358928 2.129232 -0.217646 15 1 0 0.895289 1.274134 1.310258 16 1 0 0.895329 -1.273904 1.310346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616302 3.6649369 2.3308334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7292721301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615195864 A.U. after 8 cycles Convg = 0.4185D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010945970 -0.000066468 0.002706227 2 6 -0.000044520 -0.000035825 -0.000229766 3 6 0.010848937 0.000193496 0.002697420 4 1 0.000100621 -0.000065450 -0.000047148 5 1 -0.000026785 0.000004772 0.000020952 6 1 0.000082312 -0.000020827 0.000005040 7 1 0.000011260 -0.000055929 0.000029588 8 1 -0.000019276 0.000046481 0.000072320 9 6 -0.010850086 0.000190299 -0.002694566 10 6 0.000045334 -0.000031804 0.000228072 11 6 -0.010946361 -0.000067678 -0.002702541 12 1 -0.000082618 -0.000020437 -0.000006822 13 1 0.000024396 0.000003582 -0.000021497 14 1 -0.000101576 -0.000065850 0.000045481 15 1 0.000021478 0.000045995 -0.000073012 16 1 -0.000009085 -0.000054358 -0.000029747 ------------------------------------------------------------------- Cartesian Forces: Max 0.010946361 RMS 0.003241954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002298828 RMS 0.000456120 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006925 RMS(Int)= 0.00028403 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070343 1.207976 -0.253702 2 6 0 -1.439739 0.000024 0.305444 3 6 0 -1.070055 -1.207927 -0.253817 4 1 0 -1.359002 2.129163 0.217586 5 1 0 -1.802513 -0.000052 1.318372 6 1 0 -1.358951 -2.129270 0.217340 7 1 0 -0.895298 -1.273904 -1.310431 8 1 0 -0.895498 1.274101 -1.310225 9 6 0 1.070023 -1.207943 0.253805 10 6 0 1.439764 0.000002 -0.305428 11 6 0 1.070349 1.207963 0.253690 12 1 0 1.358938 -2.129293 -0.217324 13 1 0 1.802649 -0.000072 -1.318316 14 1 0 1.359065 2.129148 -0.217566 15 1 0 0.895430 1.274093 1.310202 16 1 0 0.895191 -1.273928 1.310407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381392 0.000000 3 C 2.415903 1.381516 0.000000 4 H 1.074254 2.132479 3.382585 0.000000 5 H 2.113485 1.075931 2.113584 2.437619 0.000000 6 H 3.382659 2.132647 1.074393 4.258432 2.437742 7 H 2.703155 2.128464 1.072999 3.759085 3.058814 8 H 1.072932 2.128345 2.703134 1.811124 3.058703 9 C 3.267322 2.785813 2.199458 4.127680 3.292988 10 C 2.786128 2.943586 2.785848 3.555271 3.626167 11 C 2.200002 2.786097 3.267326 2.598395 3.293355 12 H 4.127965 3.555260 2.598126 5.070581 4.109356 13 H 3.293458 3.626249 3.293100 4.109583 4.466466 14 H 2.598439 3.555279 4.127713 2.752680 4.109523 15 H 2.512853 2.843555 3.531249 2.647153 2.983691 16 H 3.531233 2.843379 2.512637 4.225716 2.983360 6 7 8 9 10 6 H 0.000000 7 H 1.811273 0.000000 8 H 3.759146 2.548005 0.000000 9 C 2.598092 2.512702 3.531289 0.000000 10 C 3.555262 2.843480 2.843658 1.381514 0.000000 11 C 4.127946 3.531275 2.512918 2.415906 1.381394 12 H 2.752427 2.647292 4.226110 1.074393 2.132649 13 H 4.109433 2.983560 2.983887 2.113590 1.075932 14 H 5.070589 4.225786 2.647275 3.382589 2.132485 15 H 4.226046 4.070223 3.173966 2.703139 2.128348 16 H 2.647179 3.174058 4.070225 1.072999 2.128469 11 12 13 14 15 11 C 0.000000 12 H 3.382664 0.000000 13 H 2.113484 2.437755 0.000000 14 H 1.074254 4.258441 2.437621 0.000000 15 H 1.072934 3.759151 3.058701 1.811118 0.000000 16 H 2.703168 1.811263 3.058820 3.759097 2.548022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070343 1.207964 -0.253702 2 6 0 -1.439739 0.000012 0.305444 3 6 0 -1.070055 -1.207940 -0.253817 4 1 0 -1.359002 2.129151 0.217586 5 1 0 -1.802513 -0.000064 1.318372 6 1 0 -1.358951 -2.129282 0.217340 7 1 0 -0.895298 -1.273916 -1.310431 8 1 0 -0.895498 1.274089 -1.310225 9 6 0 1.070023 -1.207955 0.253805 10 6 0 1.439764 -0.000010 -0.305428 11 6 0 1.070349 1.207951 0.253690 12 1 0 1.358938 -2.129305 -0.217324 13 1 0 1.802649 -0.000084 -1.318316 14 1 0 1.359065 2.129136 -0.217566 15 1 0 0.895430 1.274081 1.310202 16 1 0 0.895191 -1.273941 1.310407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616212 3.6649375 2.3308331 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7291209566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615195976 A.U. after 7 cycles Convg = 0.8930D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010844412 -0.000189380 0.002693543 2 6 -0.000043342 0.000028728 -0.000231470 3 6 0.010948308 0.000075896 0.002713548 4 1 0.000079195 0.000020413 0.000002611 5 1 -0.000026616 -0.000002428 0.000020930 6 1 0.000104340 0.000066359 -0.000046598 7 1 -0.000016298 -0.000051841 0.000072748 8 1 0.000008654 0.000052503 0.000029868 9 6 -0.010949450 0.000072710 -0.002710721 10 6 0.000044156 0.000032732 0.000229777 11 6 -0.010844815 -0.000190589 -0.002689830 12 1 -0.000104652 0.000066754 0.000044816 13 1 0.000024226 -0.000003622 -0.000021475 14 1 -0.000080139 0.000020018 -0.000004279 15 1 -0.000006456 0.000052018 -0.000030577 16 1 0.000018478 -0.000050270 -0.000072889 ------------------------------------------------------------------- Cartesian Forces: Max 0.010949450 RMS 0.003241780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002309064 RMS 0.000456079 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02330 0.00453 0.01791 0.01862 0.02072 Eigenvalues --- 0.02532 0.03354 0.03810 0.03856 0.03917 Eigenvalues --- 0.04144 0.04217 0.04428 0.04915 0.04924 Eigenvalues --- 0.05010 0.05098 0.05630 0.05874 0.06215 Eigenvalues --- 0.06550 0.06582 0.06713 0.09481 0.09923 Eigenvalues --- 0.10230 0.10402 0.12325 0.25428 0.25458 Eigenvalues --- 0.25730 0.26706 0.27785 0.28253 0.28816 Eigenvalues --- 0.28831 0.32103 0.32836 0.33104 0.33520 Eigenvalues --- 0.36490 0.36492 Eigenvectors required to have negative eigenvalues: R16 R5 R18 R21 R6 1 -0.31390 0.30961 -0.23886 -0.23886 0.23559 R20 R25 R7 R22 R19 1 0.23559 0.16268 0.16267 -0.16185 -0.16184 RFO step: Lambda0=1.036092873D-07 Lambda=-4.98062738D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.00854005 RMS(Int)= 0.00010897 Iteration 2 RMS(Cart)= 0.00007556 RMS(Int)= 0.00007469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61042 0.00057 0.00000 0.00289 0.00277 2.61319 R2 2.03005 0.00058 0.00000 0.00070 0.00065 2.03070 R3 2.02752 0.00039 0.00000 0.00084 0.00085 2.02838 R4 5.26511 -0.00134 0.00000 -0.07052 -0.07047 5.19464 R5 4.15740 -0.00230 0.00000 -0.10259 -0.10259 4.05481 R6 4.91031 -0.00137 0.00000 -0.07439 -0.07434 4.83597 R7 4.74857 -0.00115 0.00000 -0.06031 -0.06032 4.68824 R8 2.61044 0.00057 0.00000 0.00283 0.00271 2.61315 R9 2.03322 0.00003 0.00000 -0.00119 -0.00119 2.03202 R10 5.26493 -0.00135 0.00000 -0.07017 -0.07013 5.19481 R11 5.26505 -0.00134 0.00000 -0.07052 -0.07047 5.19458 R12 5.37362 -0.00054 0.00000 -0.03465 -0.03464 5.33898 R13 5.37338 -0.00056 0.00000 -0.03462 -0.03461 5.33877 R14 2.03005 0.00059 0.00000 0.00059 0.00055 2.03060 R15 2.02753 0.00038 0.00000 0.00084 0.00085 2.02838 R16 4.15740 -0.00232 0.00000 -0.10131 -0.10132 4.05608 R17 5.26500 -0.00135 0.00000 -0.07017 -0.07013 5.19487 R18 4.91038 -0.00139 0.00000 -0.07352 -0.07349 4.83689 R19 4.74873 -0.00113 0.00000 -0.05831 -0.05831 4.69042 R20 4.91023 -0.00137 0.00000 -0.07438 -0.07434 4.83589 R21 4.91032 -0.00139 0.00000 -0.07351 -0.07349 4.83683 R22 4.74885 -0.00113 0.00000 -0.05832 -0.05832 4.69053 R23 5.37358 -0.00056 0.00000 -0.03463 -0.03462 5.33895 R24 5.37381 -0.00054 0.00000 -0.03466 -0.03465 5.33916 R25 4.74869 -0.00115 0.00000 -0.06032 -0.06033 4.68836 R26 2.61044 0.00057 0.00000 0.00283 0.00271 2.61315 R27 2.03005 0.00059 0.00000 0.00059 0.00055 2.03060 R28 2.02753 0.00038 0.00000 0.00084 0.00085 2.02838 R29 2.61042 0.00057 0.00000 0.00289 0.00277 2.61319 R30 2.03322 0.00003 0.00000 -0.00120 -0.00120 2.03202 R31 2.03005 0.00058 0.00000 0.00070 0.00065 2.03070 R32 2.02753 0.00039 0.00000 0.00084 0.00085 2.02838 A1 2.09487 -0.00018 0.00000 -0.00804 -0.00818 2.08669 A2 2.08983 0.00000 0.00000 -0.00145 -0.00172 2.08811 A3 1.43978 0.00001 0.00000 0.00326 0.00323 1.44301 A4 2.15848 0.00038 0.00000 0.01450 0.01456 2.17304 A5 2.00749 -0.00018 0.00000 -0.00727 -0.00764 1.99985 A6 2.24208 0.00049 0.00000 0.01838 0.01846 2.26054 A7 1.51187 0.00014 0.00000 0.00918 0.00916 1.52103 A8 1.48528 0.00007 0.00000 0.00463 0.00462 1.48990 A9 1.40957 0.00022 0.00000 0.01116 0.01111 1.42067 A10 2.07570 0.00059 0.00000 0.02307 0.02306 2.09876 A11 0.81155 0.00040 0.00000 0.01091 0.01099 0.82254 A12 0.82052 0.00040 0.00000 0.01200 0.01207 0.83260 A13 0.72367 0.00034 0.00000 0.00922 0.00925 0.73292 A14 2.12845 -0.00015 0.00000 -0.00476 -0.00491 2.12354 A15 2.06155 0.00003 0.00000 -0.00019 -0.00021 2.06134 A16 1.70182 -0.00001 0.00000 -0.00328 -0.00325 1.69857 A17 1.89140 0.00001 0.00000 -0.00380 -0.00385 1.88756 A18 2.06152 0.00003 0.00000 0.00009 0.00007 2.06160 A19 1.70177 -0.00002 0.00000 -0.00312 -0.00309 1.69867 A20 1.89143 0.00002 0.00000 -0.00319 -0.00323 1.88820 A21 1.89776 0.00006 0.00000 0.00118 0.00117 1.89894 A22 1.89787 0.00006 0.00000 0.00126 0.00125 1.89912 A23 1.51503 -0.00007 0.00000 -0.00234 -0.00231 1.51272 A24 1.51491 -0.00008 0.00000 -0.00239 -0.00237 1.51254 A25 0.89684 0.00042 0.00000 0.01264 0.01273 0.90957 A26 1.00144 0.00043 0.00000 0.01226 0.01230 1.01374 A27 1.00144 0.00041 0.00000 0.01199 0.01202 1.01346 A28 0.92909 0.00034 0.00000 0.00968 0.00967 0.93875 A29 2.09487 -0.00019 0.00000 -0.00789 -0.00802 2.08685 A30 2.08979 -0.00005 0.00000 -0.00225 -0.00254 2.08726 A31 1.43982 0.00002 0.00000 0.00314 0.00311 1.44293 A32 2.15841 0.00039 0.00000 0.01406 0.01412 2.17253 A33 2.00749 -0.00013 0.00000 -0.00662 -0.00696 2.00053 A34 2.24216 0.00049 0.00000 0.01823 0.01831 2.26047 A35 1.51183 0.00013 0.00000 0.00890 0.00888 1.52072 A36 1.48545 0.00008 0.00000 0.00507 0.00507 1.49052 A37 1.40976 0.00025 0.00000 0.01210 0.01208 1.42184 A38 2.07579 0.00062 0.00000 0.02345 0.02347 2.09926 A39 0.81156 0.00040 0.00000 0.01082 0.01091 0.82247 A40 0.82052 0.00039 0.00000 0.01162 0.01168 0.83220 A41 0.72365 0.00035 0.00000 0.00915 0.00917 0.73282 A42 0.81157 0.00040 0.00000 0.01082 0.01091 0.82248 A43 0.82052 0.00039 0.00000 0.01162 0.01168 0.83220 A44 1.43984 0.00002 0.00000 0.00314 0.00311 1.44296 A45 2.24221 0.00049 0.00000 0.01823 0.01831 2.26052 A46 0.72365 0.00035 0.00000 0.00915 0.00917 0.73283 A47 2.15845 0.00039 0.00000 0.01406 0.01412 2.17257 A48 1.51186 0.00013 0.00000 0.00890 0.00888 1.52074 A49 1.40968 0.00026 0.00000 0.01210 0.01208 1.42176 A50 1.48550 0.00008 0.00000 0.00507 0.00507 1.49057 A51 2.07571 0.00062 0.00000 0.02346 0.02348 2.09918 A52 2.09488 -0.00019 0.00000 -0.00789 -0.00803 2.08686 A53 2.08980 -0.00005 0.00000 -0.00225 -0.00254 2.08726 A54 2.00747 -0.00013 0.00000 -0.00661 -0.00696 2.00051 A55 0.89683 0.00042 0.00000 0.01264 0.01273 0.90956 A56 1.00141 0.00041 0.00000 0.01199 0.01202 1.01343 A57 1.70174 -0.00002 0.00000 -0.00312 -0.00309 1.69865 A58 1.89796 0.00006 0.00000 0.00125 0.00125 1.89921 A59 1.00141 0.00043 0.00000 0.01226 0.01230 1.01371 A60 1.70180 -0.00001 0.00000 -0.00328 -0.00325 1.69855 A61 1.89785 0.00006 0.00000 0.00118 0.00117 1.89902 A62 0.92905 0.00034 0.00000 0.00968 0.00967 0.93871 A63 1.89135 0.00001 0.00000 -0.00380 -0.00384 1.88751 A64 1.51501 -0.00008 0.00000 -0.00239 -0.00237 1.51264 A65 1.89138 0.00002 0.00000 -0.00319 -0.00323 1.88815 A66 1.51513 -0.00007 0.00000 -0.00234 -0.00232 1.51281 A67 2.12846 -0.00015 0.00000 -0.00476 -0.00491 2.12354 A68 2.06154 0.00003 0.00000 0.00009 0.00007 2.06161 A69 2.06154 0.00003 0.00000 -0.00019 -0.00021 2.06134 A70 0.81156 0.00040 0.00000 0.01091 0.01099 0.82255 A71 0.82052 0.00040 0.00000 0.01200 0.01207 0.83259 A72 1.43980 0.00001 0.00000 0.00326 0.00323 1.44303 A73 2.24213 0.00049 0.00000 0.01838 0.01846 2.26059 A74 0.72367 0.00034 0.00000 0.00922 0.00925 0.73292 A75 2.15852 0.00038 0.00000 0.01450 0.01456 2.17308 A76 1.51191 0.00014 0.00000 0.00917 0.00916 1.52107 A77 1.40949 0.00022 0.00000 0.01116 0.01111 1.42060 A78 1.48534 0.00007 0.00000 0.00463 0.00461 1.48995 A79 2.07562 0.00060 0.00000 0.02307 0.02307 2.09868 A80 2.09487 -0.00018 0.00000 -0.00804 -0.00818 2.08669 A81 2.08983 0.00000 0.00000 -0.00145 -0.00172 2.08811 A82 2.00748 -0.00018 0.00000 -0.00727 -0.00764 1.99984 D1 -3.12120 -0.00008 0.00000 -0.00181 -0.00178 -3.12298 D2 -0.25246 -0.00047 0.00000 -0.02223 -0.02218 -0.27464 D3 -2.27631 -0.00054 0.00000 -0.02142 -0.02138 -2.29769 D4 -1.93419 -0.00039 0.00000 -0.01711 -0.01706 -1.95125 D5 0.48767 0.00083 0.00000 0.04056 0.04052 0.52819 D6 -2.92677 0.00045 0.00000 0.02014 0.02012 -2.90665 D7 1.33257 0.00037 0.00000 0.02095 0.02092 1.35349 D8 1.67469 0.00052 0.00000 0.02526 0.02524 1.69993 D9 -0.84485 0.00046 0.00000 0.01976 0.01975 -0.82511 D10 2.02389 0.00007 0.00000 -0.00067 -0.00066 2.02323 D11 0.00004 0.00000 0.00000 0.00015 0.00015 0.00019 D12 0.34216 0.00015 0.00000 0.00446 0.00447 0.34663 D13 -1.24223 0.00027 0.00000 0.01630 0.01626 -1.22597 D14 1.62651 -0.00012 0.00000 -0.00412 -0.00414 1.62237 D15 -0.39734 -0.00019 0.00000 -0.00331 -0.00334 -0.40067 D16 -0.05522 -0.00004 0.00000 0.00100 0.00098 -0.05424 D17 0.41443 -0.00008 0.00000 -0.00451 -0.00456 0.40987 D18 0.86952 -0.00004 0.00000 -0.00370 -0.00375 0.86577 D19 -0.00008 0.00000 0.00000 -0.00030 -0.00029 -0.00038 D20 2.14909 0.00004 0.00000 -0.00125 -0.00126 2.14783 D21 2.55558 -0.00013 0.00000 -0.00588 -0.00594 2.54963 D22 3.01067 -0.00009 0.00000 -0.00507 -0.00514 3.00553 D23 2.14106 -0.00006 0.00000 -0.00166 -0.00168 2.13938 D24 -1.99295 -0.00001 0.00000 -0.00261 -0.00264 -1.99559 D25 3.09594 0.00002 0.00000 0.00132 0.00130 3.09724 D26 -2.73215 0.00005 0.00000 0.00213 0.00211 -2.73005 D27 2.68143 0.00009 0.00000 0.00554 0.00557 2.68699 D28 -1.45258 0.00013 0.00000 0.00459 0.00460 -1.44799 D29 2.08109 -0.00006 0.00000 -0.00023 -0.00025 2.08084 D30 2.53618 -0.00002 0.00000 0.00058 0.00056 2.53673 D31 1.66657 0.00001 0.00000 0.00399 0.00401 1.67059 D32 -2.46744 0.00006 0.00000 0.00303 0.00305 -2.46439 D33 3.12135 0.00009 0.00000 0.00155 0.00152 3.12287 D34 -0.48761 -0.00084 0.00000 -0.04059 -0.04054 -0.52815 D35 0.84487 -0.00045 0.00000 -0.01981 -0.01980 0.82507 D36 1.24249 -0.00026 0.00000 -0.01594 -0.01589 1.22660 D37 0.25260 0.00047 0.00000 0.02201 0.02197 0.27457 D38 2.92683 -0.00046 0.00000 -0.02012 -0.02009 2.90674 D39 -2.02387 -0.00007 0.00000 0.00065 0.00065 -2.02323 D40 -1.62626 0.00012 0.00000 0.00453 0.00456 -1.62170 D41 2.27654 0.00054 0.00000 0.02151 0.02147 2.29801 D42 -1.33242 -0.00039 0.00000 -0.02063 -0.02059 -1.35301 D43 0.00006 0.00000 0.00000 0.00015 0.00015 0.00021 D44 0.39768 0.00019 0.00000 0.00402 0.00406 0.40174 D45 1.93449 0.00040 0.00000 0.01741 0.01737 1.95185 D46 -1.67447 -0.00053 0.00000 -0.02472 -0.02470 -1.69917 D47 -0.34199 -0.00014 0.00000 -0.00395 -0.00395 -0.34595 D48 0.05562 0.00006 0.00000 -0.00007 -0.00004 0.05558 D49 -2.68132 -0.00009 0.00000 -0.00545 -0.00548 -2.68680 D50 -1.66650 0.00001 0.00000 -0.00376 -0.00378 -1.67029 D51 -0.00008 0.00000 0.00000 -0.00030 -0.00029 -0.00038 D52 -2.14134 0.00006 0.00000 0.00101 0.00104 -2.14031 D53 1.45271 -0.00014 0.00000 -0.00408 -0.00410 1.44862 D54 2.46753 -0.00004 0.00000 -0.00239 -0.00240 2.46513 D55 -2.14923 -0.00005 0.00000 0.00108 0.00109 -2.14814 D56 1.99269 0.00001 0.00000 0.00239 0.00242 1.99511 D57 -3.09564 -0.00001 0.00000 -0.00066 -0.00065 -3.09628 D58 -2.08082 0.00009 0.00000 0.00103 0.00105 -2.07977 D59 -0.41440 0.00008 0.00000 0.00449 0.00454 -0.40986 D60 -2.55566 0.00013 0.00000 0.00580 0.00587 -2.54979 D61 2.73247 -0.00004 0.00000 -0.00135 -0.00133 2.73115 D62 -2.53589 0.00005 0.00000 0.00034 0.00037 -2.53552 D63 -0.86947 0.00005 0.00000 0.00381 0.00386 -0.86561 D64 -3.01073 0.00010 0.00000 0.00512 0.00519 -3.00554 D65 2.68141 0.00009 0.00000 0.00554 0.00557 2.68697 D66 1.66656 0.00001 0.00000 0.00399 0.00401 1.67057 D67 -0.00013 0.00000 0.00000 -0.00029 -0.00029 -0.00042 D68 2.14106 -0.00006 0.00000 -0.00166 -0.00168 2.13938 D69 -1.45263 0.00013 0.00000 0.00459 0.00460 -1.44803 D70 -2.46749 0.00006 0.00000 0.00304 0.00305 -2.46444 D71 2.14901 0.00004 0.00000 -0.00125 -0.00126 2.14776 D72 -1.99298 -0.00001 0.00000 -0.00261 -0.00264 -1.99563 D73 3.09594 0.00002 0.00000 0.00132 0.00130 3.09724 D74 2.08109 -0.00006 0.00000 -0.00023 -0.00025 2.08084 D75 0.41440 -0.00008 0.00000 -0.00451 -0.00456 0.40985 D76 2.55560 -0.00013 0.00000 -0.00588 -0.00594 2.54965 D77 -2.73215 0.00005 0.00000 0.00213 0.00211 -2.73004 D78 2.53618 -0.00002 0.00000 0.00058 0.00056 2.53674 D79 0.86950 -0.00004 0.00000 -0.00370 -0.00375 0.86575 D80 3.01069 -0.00009 0.00000 -0.00507 -0.00514 3.00555 D81 0.94603 -0.00031 0.00000 -0.01085 -0.01104 0.93499 D82 -0.41442 0.00008 0.00000 0.00449 0.00454 -0.40988 D83 -0.86950 0.00005 0.00000 0.00381 0.00386 -0.86563 D84 -0.00013 0.00000 0.00000 -0.00029 -0.00029 -0.00042 D85 -2.14930 -0.00005 0.00000 0.00108 0.00109 -2.14821 D86 -2.55564 0.00013 0.00000 0.00580 0.00587 -2.54977 D87 -3.01071 0.00010 0.00000 0.00512 0.00519 -3.00552 D88 -2.14134 0.00006 0.00000 0.00101 0.00104 -2.14031 D89 1.99267 0.00001 0.00000 0.00239 0.00242 1.99509 D90 -3.09564 -0.00001 0.00000 -0.00066 -0.00065 -3.09628 D91 2.73248 -0.00004 0.00000 -0.00135 -0.00133 2.73115 D92 -2.68134 -0.00009 0.00000 -0.00545 -0.00548 -2.68682 D93 1.45268 -0.00014 0.00000 -0.00408 -0.00410 1.44858 D94 -2.08082 0.00009 0.00000 0.00103 0.00105 -2.07977 D95 -2.53589 0.00005 0.00000 0.00034 0.00037 -2.53552 D96 -1.66652 0.00001 0.00000 -0.00376 -0.00378 -1.67030 D97 2.46750 -0.00004 0.00000 -0.00239 -0.00240 2.46510 D98 2.01956 0.00004 0.00000 -0.00026 -0.00020 2.01936 D99 -2.01958 -0.00004 0.00000 0.00026 0.00021 -2.01937 D100 -0.94600 0.00031 0.00000 0.01085 0.01104 -0.93496 D101 0.00004 0.00000 0.00000 0.00015 0.00015 0.00019 D102 -0.34201 -0.00014 0.00000 -0.00395 -0.00395 -0.34597 D103 0.84480 -0.00045 0.00000 -0.01981 -0.01980 0.82500 D104 -2.02399 -0.00007 0.00000 0.00065 0.00065 -2.02334 D105 0.39765 0.00019 0.00000 0.00403 0.00406 0.40171 D106 0.05559 0.00006 0.00000 -0.00007 -0.00004 0.05555 D107 1.24241 -0.00026 0.00000 -0.01593 -0.01589 1.22652 D108 -1.62638 0.00012 0.00000 0.00453 0.00456 -1.62182 D109 2.27659 0.00054 0.00000 0.02151 0.02147 2.29806 D110 1.93454 0.00040 0.00000 0.01741 0.01737 1.95191 D111 3.12136 0.00009 0.00000 0.00155 0.00152 3.12288 D112 0.25257 0.00047 0.00000 0.02201 0.02197 0.27454 D113 -1.33237 -0.00039 0.00000 -0.02063 -0.02060 -1.35297 D114 -1.67443 -0.00053 0.00000 -0.02473 -0.02470 -1.69913 D115 -0.48761 -0.00084 0.00000 -0.04059 -0.04054 -0.52816 D116 2.92678 -0.00046 0.00000 -0.02012 -0.02009 2.90669 D117 0.00006 0.00000 0.00000 0.00015 0.00015 0.00021 D118 -0.39730 -0.00019 0.00000 -0.00331 -0.00334 -0.40064 D119 -2.27637 -0.00054 0.00000 -0.02142 -0.02137 -2.29775 D120 1.33252 0.00037 0.00000 0.02096 0.02093 1.35345 D121 0.34218 0.00015 0.00000 0.00446 0.00447 0.34665 D122 -0.05519 -0.00004 0.00000 0.00100 0.00098 -0.05420 D123 -1.93425 -0.00039 0.00000 -0.01710 -0.01705 -1.95131 D124 1.67464 0.00052 0.00000 0.02527 0.02524 1.69988 D125 -0.84478 0.00046 0.00000 0.01975 0.01974 -0.82504 D126 -1.24215 0.00027 0.00000 0.01630 0.01626 -1.22589 D127 -3.12122 -0.00008 0.00000 -0.00181 -0.00178 -3.12300 D128 0.48767 0.00083 0.00000 0.04056 0.04052 0.52819 D129 2.02401 0.00007 0.00000 -0.00067 -0.00066 2.02334 D130 1.62664 -0.00012 0.00000 -0.00413 -0.00415 1.62249 D131 -0.25243 -0.00047 0.00000 -0.02223 -0.02218 -0.27461 D132 -2.92672 0.00045 0.00000 0.02014 0.02012 -2.90661 Item Value Threshold Converged? Maximum Force 0.002321 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.051015 0.001800 NO RMS Displacement 0.008537 0.001200 NO Predicted change in Energy=-2.038597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043349 1.207412 -0.249884 2 6 0 -1.425428 -0.000185 0.305064 3 6 0 -1.043598 -1.207616 -0.250367 4 1 0 -1.345058 2.125695 0.219676 5 1 0 -1.788866 -0.000213 1.317083 6 1 0 -1.345306 -2.126075 0.218731 7 1 0 -0.885703 -1.277376 -1.309767 8 1 0 -0.885261 1.278469 -1.309170 9 6 0 1.043565 -1.207632 0.250356 10 6 0 1.425451 -0.000207 -0.305049 11 6 0 1.043354 1.207399 0.249874 12 1 0 1.345294 -2.126097 -0.218716 13 1 0 1.788997 -0.000233 -1.317029 14 1 0 1.345120 2.125679 -0.219657 15 1 0 0.885198 1.278462 1.309149 16 1 0 0.885601 -1.277400 1.309745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382839 0.000000 3 C 2.415028 1.382819 0.000000 4 H 1.074598 2.129112 3.379761 0.000000 5 H 2.114128 1.075299 2.114273 2.433259 0.000000 6 H 3.379780 2.129150 1.074545 4.251770 2.433601 7 H 2.705989 2.128427 1.073370 3.759135 3.057317 8 H 1.073371 2.128964 2.706798 1.807367 3.057569 9 C 3.230772 2.748973 2.146386 4.100919 3.258594 10 C 2.748883 2.915434 2.749005 3.531362 3.600437 11 C 2.145714 2.748853 3.230775 2.559042 3.258640 12 H 4.101081 3.531395 2.559572 5.050537 4.086688 13 H 3.258740 3.600516 3.258701 4.086972 4.442932 14 H 2.559084 3.531369 4.100948 2.725816 4.086912 15 H 2.480912 2.825264 3.511827 2.622746 2.964066 16 H 3.511065 2.825157 2.482061 4.212499 2.963787 6 7 8 9 10 6 H 0.000000 7 H 1.807713 0.000000 8 H 3.759925 2.555846 0.000000 9 C 2.559540 2.482121 3.511864 0.000000 10 C 3.531396 2.825253 2.825361 1.382819 0.000000 11 C 4.101063 3.511104 2.480973 2.415031 1.382841 12 H 2.725929 2.624513 4.213732 1.074545 2.129152 13 H 4.086761 2.963978 2.964254 2.114279 1.075299 14 H 5.050543 4.212564 2.622861 3.379765 2.129116 15 H 4.213672 4.065356 3.160715 2.706804 2.128968 16 H 2.624406 3.162176 4.065357 1.073371 2.128431 11 12 13 14 15 11 C 0.000000 12 H 3.379784 0.000000 13 H 2.114129 2.433610 0.000000 14 H 1.074598 4.251776 2.433260 0.000000 15 H 1.073372 3.759931 3.057568 1.807361 0.000000 16 H 2.706000 1.807705 3.057322 3.759145 2.555862 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042380 1.207500 -0.253894 2 6 0 -1.426590 -0.000097 0.299583 3 6 0 -1.042627 -1.207528 -0.254377 4 1 0 -1.345893 2.125784 0.214504 5 1 0 -1.793916 -0.000124 1.310196 6 1 0 -1.346137 -2.125986 0.213558 7 1 0 -0.880662 -1.277288 -1.313162 8 1 0 -0.880222 1.278557 -1.312563 9 6 0 1.042596 -1.207543 0.254366 10 6 0 1.426614 -0.000118 -0.299568 11 6 0 1.042386 1.207487 0.253882 12 1 0 1.346125 -2.126009 -0.213543 13 1 0 1.794046 -0.000145 -1.310142 14 1 0 1.345954 2.125768 -0.214485 15 1 0 0.880159 1.278551 1.312542 16 1 0 0.880560 -1.277311 1.313140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5684781 3.7778734 2.3756577 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9881752757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617169544 A.U. after 11 cycles Convg = 0.6376D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007832161 0.000394368 0.002231509 2 6 -0.000802158 -0.000051691 -0.000588919 3 6 0.007732638 -0.000196850 0.002267553 4 1 0.000468990 0.000312755 0.000154092 5 1 -0.000161564 -0.000011751 0.000443541 6 1 0.000466288 -0.000345250 0.000140238 7 1 0.000461628 0.000142313 0.000130863 8 1 0.000393839 -0.000243655 0.000113017 9 6 -0.007733281 -0.000198984 -0.002265342 10 6 0.000802037 -0.000048959 0.000588260 11 6 -0.007832107 0.000393407 -0.002228718 12 1 -0.000466767 -0.000345006 -0.000141718 13 1 0.000159364 -0.000012615 -0.000444257 14 1 -0.000470050 0.000312547 -0.000155547 15 1 -0.000391620 -0.000244189 -0.000113506 16 1 -0.000459397 0.000143560 -0.000131065 ------------------------------------------------------------------- Cartesian Forces: Max 0.007832161 RMS 0.002361460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001742436 RMS 0.000359085 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02325 0.00546 0.01776 0.01870 0.02062 Eigenvalues --- 0.02489 0.03323 0.03781 0.03822 0.03952 Eigenvalues --- 0.04164 0.04199 0.04440 0.04929 0.04940 Eigenvalues --- 0.04966 0.05136 0.05664 0.05903 0.06190 Eigenvalues --- 0.06623 0.06644 0.06733 0.09513 0.10016 Eigenvalues --- 0.10236 0.10458 0.12442 0.25195 0.25268 Eigenvalues --- 0.25476 0.26565 0.27511 0.28006 0.28529 Eigenvalues --- 0.28636 0.31956 0.32704 0.32917 0.33387 Eigenvalues --- 0.36490 0.36494 Eigenvectors required to have negative eigenvalues: R16 R5 R18 R21 R6 1 -0.31378 0.31070 -0.23816 -0.23815 0.23573 R20 R25 R7 R22 R19 1 0.23573 0.16314 0.16313 -0.16151 -0.16150 RFO step: Lambda0=6.479625395D-10 Lambda=-3.01861088D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.00858708 RMS(Int)= 0.00010067 Iteration 2 RMS(Cart)= 0.00007226 RMS(Int)= 0.00006699 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61319 0.00075 0.00000 0.00461 0.00450 2.61768 R2 2.03070 0.00062 0.00000 0.00134 0.00126 2.03195 R3 2.02838 0.00031 0.00000 0.00133 0.00129 2.02967 R4 5.19464 -0.00070 0.00000 -0.06462 -0.06459 5.13004 R5 4.05481 -0.00173 0.00000 -0.10059 -0.10062 3.95419 R6 4.83597 -0.00111 0.00000 -0.07506 -0.07502 4.76094 R7 4.68824 -0.00101 0.00000 -0.06539 -0.06537 4.62287 R8 2.61315 0.00072 0.00000 0.00465 0.00454 2.61769 R9 2.03202 0.00047 0.00000 0.00072 0.00072 2.03274 R10 5.19481 -0.00073 0.00000 -0.06479 -0.06477 5.13004 R11 5.19458 -0.00070 0.00000 -0.06462 -0.06459 5.12999 R12 5.33898 -0.00042 0.00000 -0.03789 -0.03784 5.30114 R13 5.33877 -0.00043 0.00000 -0.03794 -0.03790 5.30087 R14 2.03060 0.00064 0.00000 0.00132 0.00125 2.03184 R15 2.02838 0.00033 0.00000 0.00135 0.00131 2.02968 R16 4.05608 -0.00174 0.00000 -0.10050 -0.10054 3.95554 R17 5.19487 -0.00073 0.00000 -0.06480 -0.06477 5.13009 R18 4.83689 -0.00111 0.00000 -0.07494 -0.07491 4.76198 R19 4.69042 -0.00101 0.00000 -0.06464 -0.06461 4.62581 R20 4.83589 -0.00111 0.00000 -0.07505 -0.07501 4.76088 R21 4.83683 -0.00111 0.00000 -0.07493 -0.07491 4.76192 R22 4.69053 -0.00101 0.00000 -0.06465 -0.06462 4.62590 R23 5.33895 -0.00043 0.00000 -0.03796 -0.03792 5.30104 R24 5.33916 -0.00042 0.00000 -0.03791 -0.03786 5.30130 R25 4.68836 -0.00101 0.00000 -0.06541 -0.06539 4.62297 R26 2.61315 0.00072 0.00000 0.00465 0.00454 2.61769 R27 2.03060 0.00064 0.00000 0.00132 0.00125 2.03184 R28 2.02838 0.00033 0.00000 0.00135 0.00131 2.02968 R29 2.61319 0.00075 0.00000 0.00461 0.00450 2.61769 R30 2.03202 0.00047 0.00000 0.00072 0.00072 2.03274 R31 2.03070 0.00062 0.00000 0.00134 0.00126 2.03195 R32 2.02838 0.00031 0.00000 0.00133 0.00129 2.02967 A1 2.08669 -0.00005 0.00000 -0.00555 -0.00570 2.08099 A2 2.08811 -0.00018 0.00000 -0.00483 -0.00502 2.08309 A3 1.44301 0.00001 0.00000 0.00407 0.00404 1.44705 A4 2.17304 0.00040 0.00000 0.01643 0.01653 2.18957 A5 1.99985 0.00000 0.00000 -0.00590 -0.00618 1.99367 A6 2.26054 0.00030 0.00000 0.01644 0.01651 2.27705 A7 1.52103 -0.00007 0.00000 0.00583 0.00579 1.52682 A8 1.48990 0.00001 0.00000 0.00426 0.00423 1.49413 A9 1.42067 0.00012 0.00000 0.00878 0.00873 1.42940 A10 2.09876 0.00040 0.00000 0.02018 0.02023 2.11900 A11 0.82254 0.00040 0.00000 0.01175 0.01184 0.83438 A12 0.83260 0.00031 0.00000 0.01158 0.01166 0.84426 A13 0.73292 0.00035 0.00000 0.01045 0.01051 0.74343 A14 2.12354 -0.00010 0.00000 -0.00461 -0.00481 2.11874 A15 2.06134 0.00000 0.00000 -0.00067 -0.00069 2.06065 A16 1.69857 -0.00002 0.00000 -0.00405 -0.00403 1.69454 A17 1.88756 -0.00003 0.00000 -0.00508 -0.00512 1.88244 A18 2.06160 0.00000 0.00000 -0.00060 -0.00062 2.06097 A19 1.69867 -0.00002 0.00000 -0.00414 -0.00411 1.69456 A20 1.88820 -0.00004 0.00000 -0.00497 -0.00500 1.88320 A21 1.89894 0.00006 0.00000 0.00163 0.00162 1.90056 A22 1.89912 0.00006 0.00000 0.00179 0.00179 1.90091 A23 1.51272 -0.00003 0.00000 -0.00185 -0.00184 1.51088 A24 1.51254 -0.00004 0.00000 -0.00202 -0.00200 1.51054 A25 0.90957 0.00038 0.00000 0.01266 0.01273 0.92230 A26 1.01374 0.00035 0.00000 0.01188 0.01192 1.02566 A27 1.01346 0.00036 0.00000 0.01184 0.01187 1.02532 A28 0.93875 0.00027 0.00000 0.00899 0.00898 0.94774 A29 2.08685 -0.00006 0.00000 -0.00547 -0.00563 2.08122 A30 2.08726 -0.00015 0.00000 -0.00495 -0.00516 2.08209 A31 1.44293 0.00002 0.00000 0.00412 0.00410 1.44703 A32 2.17253 0.00040 0.00000 0.01628 0.01638 2.18891 A33 2.00053 -0.00002 0.00000 -0.00598 -0.00625 1.99428 A34 2.26047 0.00029 0.00000 0.01653 0.01660 2.27707 A35 1.52072 -0.00007 0.00000 0.00565 0.00561 1.52632 A36 1.49052 0.00000 0.00000 0.00457 0.00454 1.49506 A37 1.42184 0.00011 0.00000 0.00937 0.00934 1.43118 A38 2.09926 0.00040 0.00000 0.02051 0.02058 2.11984 A39 0.82247 0.00040 0.00000 0.01178 0.01187 0.83434 A40 0.83220 0.00032 0.00000 0.01152 0.01159 0.84380 A41 0.73282 0.00035 0.00000 0.01036 0.01043 0.74325 A42 0.82248 0.00039 0.00000 0.01178 0.01187 0.83435 A43 0.83220 0.00032 0.00000 0.01152 0.01160 0.84379 A44 1.44296 0.00002 0.00000 0.00412 0.00410 1.44705 A45 2.26052 0.00029 0.00000 0.01653 0.01660 2.27711 A46 0.73283 0.00035 0.00000 0.01036 0.01043 0.74325 A47 2.17257 0.00040 0.00000 0.01628 0.01637 2.18894 A48 1.52074 -0.00007 0.00000 0.00564 0.00560 1.52635 A49 1.42176 0.00011 0.00000 0.00938 0.00935 1.43111 A50 1.49057 0.00000 0.00000 0.00457 0.00454 1.49511 A51 2.09918 0.00040 0.00000 0.02052 0.02059 2.11977 A52 2.08686 -0.00006 0.00000 -0.00547 -0.00563 2.08122 A53 2.08726 -0.00015 0.00000 -0.00495 -0.00517 2.08210 A54 2.00051 -0.00002 0.00000 -0.00598 -0.00624 1.99427 A55 0.90956 0.00038 0.00000 0.01266 0.01273 0.92229 A56 1.01343 0.00036 0.00000 0.01184 0.01187 1.02530 A57 1.69865 -0.00002 0.00000 -0.00413 -0.00411 1.69454 A58 1.89921 0.00006 0.00000 0.00179 0.00178 1.90099 A59 1.01371 0.00035 0.00000 0.01189 0.01192 1.02564 A60 1.69855 -0.00002 0.00000 -0.00405 -0.00402 1.69452 A61 1.89902 0.00006 0.00000 0.00162 0.00162 1.90064 A62 0.93871 0.00027 0.00000 0.00899 0.00899 0.94770 A63 1.88751 -0.00003 0.00000 -0.00508 -0.00512 1.88239 A64 1.51264 -0.00004 0.00000 -0.00202 -0.00201 1.51063 A65 1.88815 -0.00004 0.00000 -0.00496 -0.00500 1.88315 A66 1.51281 -0.00003 0.00000 -0.00186 -0.00184 1.51097 A67 2.12354 -0.00010 0.00000 -0.00461 -0.00481 2.11874 A68 2.06161 0.00000 0.00000 -0.00060 -0.00063 2.06098 A69 2.06134 0.00000 0.00000 -0.00067 -0.00069 2.06065 A70 0.82255 0.00040 0.00000 0.01175 0.01184 0.83439 A71 0.83259 0.00031 0.00000 0.01158 0.01166 0.84426 A72 1.44303 0.00001 0.00000 0.00406 0.00404 1.44707 A73 2.26059 0.00030 0.00000 0.01644 0.01651 2.27710 A74 0.73292 0.00035 0.00000 0.01045 0.01051 0.74343 A75 2.17308 0.00040 0.00000 0.01643 0.01652 2.18960 A76 1.52107 -0.00007 0.00000 0.00582 0.00578 1.52685 A77 1.42060 0.00012 0.00000 0.00879 0.00874 1.42934 A78 1.48995 0.00001 0.00000 0.00426 0.00422 1.49418 A79 2.09868 0.00040 0.00000 0.02019 0.02024 2.11892 A80 2.08669 -0.00005 0.00000 -0.00555 -0.00570 2.08099 A81 2.08811 -0.00018 0.00000 -0.00483 -0.00502 2.08309 A82 1.99984 0.00000 0.00000 -0.00590 -0.00618 1.99366 D1 -3.12298 0.00010 0.00000 0.00166 0.00166 -3.12132 D2 -0.27464 -0.00028 0.00000 -0.02132 -0.02129 -0.29594 D3 -2.29769 -0.00034 0.00000 -0.02035 -0.02033 -2.31802 D4 -1.95125 -0.00022 0.00000 -0.01574 -0.01571 -1.96696 D5 0.52819 0.00059 0.00000 0.03885 0.03877 0.56696 D6 -2.90665 0.00021 0.00000 0.01587 0.01582 -2.89083 D7 1.35349 0.00015 0.00000 0.01684 0.01678 1.37027 D8 1.69993 0.00027 0.00000 0.02145 0.02140 1.72133 D9 -0.82511 0.00045 0.00000 0.02212 0.02210 -0.80301 D10 2.02323 0.00006 0.00000 -0.00086 -0.00085 2.02238 D11 0.00019 0.00000 0.00000 0.00011 0.00011 0.00030 D12 0.34663 0.00013 0.00000 0.00472 0.00473 0.35135 D13 -1.22597 0.00029 0.00000 0.01880 0.01877 -1.20720 D14 1.62237 -0.00010 0.00000 -0.00418 -0.00418 1.61819 D15 -0.40067 -0.00016 0.00000 -0.00321 -0.00322 -0.40389 D16 -0.05424 -0.00003 0.00000 0.00140 0.00140 -0.05283 D17 0.40987 -0.00010 0.00000 -0.00573 -0.00578 0.40409 D18 0.86577 -0.00008 0.00000 -0.00467 -0.00472 0.86105 D19 -0.00038 -0.00001 0.00000 -0.00021 -0.00020 -0.00058 D20 2.14783 0.00001 0.00000 -0.00224 -0.00225 2.14558 D21 2.54963 -0.00005 0.00000 -0.00340 -0.00344 2.54619 D22 3.00553 -0.00003 0.00000 -0.00235 -0.00238 3.00315 D23 2.13938 0.00005 0.00000 0.00212 0.00213 2.14152 D24 -1.99559 0.00007 0.00000 0.00009 0.00008 -1.99551 D25 3.09724 0.00002 0.00000 0.00129 0.00129 3.09854 D26 -2.73005 0.00004 0.00000 0.00235 0.00236 -2.72769 D27 2.68699 0.00012 0.00000 0.00681 0.00687 2.69386 D28 -1.44799 0.00014 0.00000 0.00478 0.00482 -1.44316 D29 2.08084 -0.00012 0.00000 -0.00194 -0.00197 2.07887 D30 2.53673 -0.00010 0.00000 -0.00089 -0.00091 2.53583 D31 1.67059 -0.00002 0.00000 0.00358 0.00361 1.67419 D32 -2.46439 -0.00001 0.00000 0.00155 0.00156 -2.46283 D33 3.12287 -0.00010 0.00000 -0.00146 -0.00146 3.12141 D34 -0.52815 -0.00060 0.00000 -0.03893 -0.03886 -0.56701 D35 0.82507 -0.00045 0.00000 -0.02209 -0.02207 0.80300 D36 1.22660 -0.00028 0.00000 -0.01828 -0.01824 1.20836 D37 0.27457 0.00029 0.00000 0.02153 0.02151 0.29608 D38 2.90674 -0.00021 0.00000 -0.01594 -0.01589 2.89085 D39 -2.02323 -0.00006 0.00000 0.00091 0.00090 -2.02233 D40 -1.62170 0.00011 0.00000 0.00472 0.00473 -1.61697 D41 2.29801 0.00035 0.00000 0.02073 0.02071 2.31873 D42 -1.35301 -0.00015 0.00000 -0.01674 -0.01669 -1.36969 D43 0.00021 0.00000 0.00000 0.00011 0.00011 0.00032 D44 0.40174 0.00017 0.00000 0.00392 0.00394 0.40568 D45 1.95185 0.00022 0.00000 0.01624 0.01621 1.96807 D46 -1.69917 -0.00027 0.00000 -0.02123 -0.02118 -1.72035 D47 -0.34595 -0.00012 0.00000 -0.00439 -0.00439 -0.35034 D48 0.05558 0.00005 0.00000 -0.00057 -0.00056 0.05502 D49 -2.68680 -0.00013 0.00000 -0.00663 -0.00669 -2.69349 D50 -1.67029 0.00002 0.00000 -0.00352 -0.00354 -1.67383 D51 -0.00038 -0.00001 0.00000 -0.00021 -0.00020 -0.00058 D52 -2.14031 -0.00006 0.00000 -0.00271 -0.00272 -2.14303 D53 1.44862 -0.00014 0.00000 -0.00451 -0.00455 1.44407 D54 2.46513 0.00000 0.00000 -0.00139 -0.00140 2.46373 D55 -2.14814 -0.00002 0.00000 0.00192 0.00193 -2.14621 D56 1.99511 -0.00007 0.00000 -0.00059 -0.00058 1.99453 D57 -3.09628 -0.00002 0.00000 -0.00069 -0.00070 -3.09698 D58 -2.07977 0.00012 0.00000 0.00242 0.00245 -2.07731 D59 -0.40986 0.00010 0.00000 0.00574 0.00579 -0.40407 D60 -2.54979 0.00004 0.00000 0.00323 0.00327 -2.54652 D61 2.73115 -0.00004 0.00000 -0.00171 -0.00172 2.72943 D62 -2.53552 0.00010 0.00000 0.00140 0.00143 -2.53409 D63 -0.86561 0.00008 0.00000 0.00472 0.00476 -0.86085 D64 -3.00554 0.00002 0.00000 0.00221 0.00225 -3.00329 D65 2.68697 0.00012 0.00000 0.00681 0.00687 2.69385 D66 1.67057 -0.00002 0.00000 0.00358 0.00361 1.67418 D67 -0.00042 -0.00001 0.00000 -0.00020 -0.00020 -0.00062 D68 2.13938 0.00005 0.00000 0.00212 0.00213 2.14151 D69 -1.44803 0.00014 0.00000 0.00479 0.00483 -1.44321 D70 -2.46444 -0.00001 0.00000 0.00155 0.00156 -2.46287 D71 2.14776 0.00001 0.00000 -0.00223 -0.00225 2.14551 D72 -1.99563 0.00007 0.00000 0.00009 0.00009 -1.99554 D73 3.09724 0.00002 0.00000 0.00129 0.00129 3.09854 D74 2.08084 -0.00012 0.00000 -0.00194 -0.00197 2.07887 D75 0.40985 -0.00010 0.00000 -0.00572 -0.00578 0.40407 D76 2.54965 -0.00005 0.00000 -0.00340 -0.00345 2.54620 D77 -2.73004 0.00004 0.00000 0.00235 0.00236 -2.72769 D78 2.53674 -0.00010 0.00000 -0.00089 -0.00091 2.53583 D79 0.86575 -0.00008 0.00000 -0.00467 -0.00471 0.86103 D80 3.00555 -0.00003 0.00000 -0.00235 -0.00238 3.00317 D81 0.93499 -0.00034 0.00000 -0.01185 -0.01201 0.92298 D82 -0.40988 0.00010 0.00000 0.00574 0.00579 -0.40409 D83 -0.86563 0.00008 0.00000 0.00472 0.00477 -0.86087 D84 -0.00042 -0.00001 0.00000 -0.00020 -0.00020 -0.00062 D85 -2.14821 -0.00002 0.00000 0.00192 0.00194 -2.14627 D86 -2.54977 0.00004 0.00000 0.00323 0.00327 -2.54650 D87 -3.00552 0.00002 0.00000 0.00221 0.00224 -3.00328 D88 -2.14031 -0.00006 0.00000 -0.00271 -0.00272 -2.14303 D89 1.99509 -0.00007 0.00000 -0.00059 -0.00059 1.99451 D90 -3.09628 -0.00002 0.00000 -0.00069 -0.00070 -3.09698 D91 2.73115 -0.00004 0.00000 -0.00171 -0.00172 2.72943 D92 -2.68682 -0.00013 0.00000 -0.00663 -0.00669 -2.69351 D93 1.44858 -0.00014 0.00000 -0.00451 -0.00455 1.44403 D94 -2.07977 0.00012 0.00000 0.00242 0.00245 -2.07731 D95 -2.53552 0.00010 0.00000 0.00140 0.00143 -2.53409 D96 -1.67030 0.00002 0.00000 -0.00352 -0.00354 -1.67384 D97 2.46510 0.00000 0.00000 -0.00139 -0.00140 2.46370 D98 2.01936 0.00012 0.00000 0.00178 0.00182 2.02118 D99 -2.01937 -0.00012 0.00000 -0.00178 -0.00182 -2.02119 D100 -0.93496 0.00034 0.00000 0.01185 0.01201 -0.92296 D101 0.00019 0.00000 0.00000 0.00011 0.00011 0.00030 D102 -0.34597 -0.00012 0.00000 -0.00438 -0.00439 -0.35036 D103 0.82500 -0.00045 0.00000 -0.02208 -0.02206 0.80294 D104 -2.02334 -0.00006 0.00000 0.00091 0.00091 -2.02243 D105 0.40171 0.00017 0.00000 0.00392 0.00394 0.40565 D106 0.05555 0.00005 0.00000 -0.00057 -0.00056 0.05499 D107 1.22652 -0.00028 0.00000 -0.01827 -0.01823 1.20829 D108 -1.62182 0.00011 0.00000 0.00473 0.00474 -1.61708 D109 2.29806 0.00035 0.00000 0.02072 0.02071 2.31877 D110 1.95191 0.00022 0.00000 0.01623 0.01621 1.96812 D111 3.12288 -0.00010 0.00000 -0.00146 -0.00146 3.12142 D112 0.27454 0.00029 0.00000 0.02153 0.02151 0.29604 D113 -1.35297 -0.00015 0.00000 -0.01674 -0.01669 -1.36966 D114 -1.69913 -0.00027 0.00000 -0.02124 -0.02119 -1.72031 D115 -0.52816 -0.00060 0.00000 -0.03893 -0.03886 -0.56701 D116 2.90669 -0.00021 0.00000 -0.01594 -0.01589 2.89080 D117 0.00021 0.00000 0.00000 0.00011 0.00011 0.00032 D118 -0.40064 -0.00016 0.00000 -0.00321 -0.00322 -0.40386 D119 -2.29775 -0.00034 0.00000 -0.02034 -0.02032 -2.31807 D120 1.35345 0.00015 0.00000 0.01684 0.01679 1.37023 D121 0.34665 0.00013 0.00000 0.00471 0.00472 0.35137 D122 -0.05420 -0.00003 0.00000 0.00140 0.00140 -0.05280 D123 -1.95131 -0.00022 0.00000 -0.01573 -0.01571 -1.96701 D124 1.69988 0.00027 0.00000 0.02145 0.02141 1.72129 D125 -0.82504 0.00045 0.00000 0.02211 0.02209 -0.80295 D126 -1.22589 0.00029 0.00000 0.01879 0.01877 -1.20713 D127 -3.12300 0.00010 0.00000 0.00166 0.00166 -3.12134 D128 0.52819 0.00059 0.00000 0.03885 0.03877 0.56697 D129 2.02334 0.00006 0.00000 -0.00087 -0.00086 2.02248 D130 1.62249 -0.00010 0.00000 -0.00419 -0.00419 1.61830 D131 -0.27461 -0.00028 0.00000 -0.02132 -0.02129 -0.29590 D132 -2.90661 0.00021 0.00000 0.01587 0.01582 -2.89079 Item Value Threshold Converged? Maximum Force 0.001742 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.049561 0.001800 NO RMS Displacement 0.008584 0.001200 NO Predicted change in Energy=-1.375381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017165 1.207870 -0.244898 2 6 0 -1.413121 -0.000242 0.305114 3 6 0 -1.017371 -1.208082 -0.245655 4 1 0 -1.329270 2.124807 0.222016 5 1 0 -1.777472 -0.000349 1.317211 6 1 0 -1.329559 -2.125339 0.220438 7 1 0 -0.873325 -1.279361 -1.307623 8 1 0 -0.872796 1.280808 -1.306702 9 6 0 1.017339 -1.208098 0.245644 10 6 0 1.413142 -0.000264 -0.305100 11 6 0 1.017171 1.207856 0.244889 12 1 0 1.329545 -2.125361 -0.220426 13 1 0 1.777593 -0.000372 -1.317160 14 1 0 1.329327 2.124790 -0.221998 15 1 0 0.872741 1.280800 1.306685 16 1 0 0.873231 -1.279383 1.307604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385218 0.000000 3 C 2.415952 1.385222 0.000000 4 H 1.075264 2.128326 3.379962 0.000000 5 H 2.116139 1.075682 2.116346 2.432412 0.000000 6 H 3.380002 2.128424 1.075205 4.250147 2.432924 7 H 2.708578 2.128015 1.074061 3.759793 3.056650 8 H 1.074053 2.128612 2.709482 1.804904 3.056913 9 C 3.196363 2.714699 2.093184 4.076198 3.227675 10 C 2.714701 2.891388 2.714729 3.509216 3.579373 11 C 2.092466 2.714673 3.196365 2.519347 3.227951 12 H 4.076527 3.509208 2.519931 5.032790 4.066148 13 H 3.228044 3.579445 3.227772 4.066699 4.424748 14 H 2.519384 3.509221 4.076222 2.695420 4.066643 15 H 2.446318 2.805241 3.489529 2.595709 2.943651 16 H 3.488594 2.805102 2.447871 4.197383 2.943170 6 7 8 9 10 6 H 0.000000 7 H 1.805215 0.000000 8 H 3.760668 2.560170 0.000000 9 C 2.519900 2.447923 3.489562 0.000000 10 C 3.509208 2.805187 2.805328 1.385223 0.000000 11 C 4.076510 3.488627 2.446371 2.415954 1.385220 12 H 2.695402 2.598143 4.199081 1.075205 2.128426 13 H 4.066213 2.943343 2.943823 2.116352 1.075682 14 H 5.032795 4.197440 2.595811 3.379965 2.128329 15 H 4.199028 4.054353 3.142719 2.709489 2.128616 16 H 2.598048 3.144817 4.054353 1.074062 2.128019 11 12 13 14 15 11 C 0.000000 12 H 3.380005 0.000000 13 H 2.116141 2.432930 0.000000 14 H 1.075264 4.250151 2.432413 0.000000 15 H 1.074053 3.760674 3.056914 1.804899 0.000000 16 H 2.708587 1.805208 3.056653 3.759801 2.560183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014870 1.207971 -0.254247 2 6 0 -1.415868 -0.000141 0.292099 3 6 0 -1.015066 -1.207981 -0.255004 4 1 0 -1.331258 2.124908 0.209775 5 1 0 -1.789516 -0.000248 1.300801 6 1 0 -1.331528 -2.125238 0.208197 7 1 0 -0.861255 -1.279260 -1.315603 8 1 0 -0.860738 1.280909 -1.314677 9 6 0 1.015038 -1.207994 0.254994 10 6 0 1.415890 -0.000159 -0.292085 11 6 0 1.014874 1.207960 0.254236 12 1 0 1.331520 -2.125257 -0.208183 13 1 0 1.789637 -0.000268 -1.300750 14 1 0 1.331311 2.124894 -0.209759 15 1 0 0.860680 1.280904 1.314658 16 1 0 0.861165 -1.279279 1.315583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5712484 3.8914743 2.4178737 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1665768253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618520262 A.U. after 10 cycles Convg = 0.6796D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004619610 0.000028920 0.001297888 2 6 -0.001539462 -0.000048822 -0.000073286 3 6 0.004528201 0.000175258 0.001355322 4 1 0.000678524 0.000217646 0.000183573 5 1 -0.000143793 -0.000016702 0.000170840 6 1 0.000674081 -0.000249348 0.000181543 7 1 0.000569312 0.000115746 0.000340894 8 1 0.000469907 -0.000222516 0.000314733 9 6 -0.004528268 0.000174270 -0.001353724 10 6 0.001538765 -0.000047475 0.000073308 11 6 -0.004619175 0.000028332 -0.001295942 12 1 -0.000674727 -0.000249240 -0.000182682 13 1 0.000141671 -0.000017169 -0.000171578 14 1 -0.000679628 0.000217560 -0.000184762 15 1 -0.000467806 -0.000223043 -0.000315044 16 1 -0.000567213 0.000116583 -0.000341083 ------------------------------------------------------------------- Cartesian Forces: Max 0.004619610 RMS 0.001439505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001004899 RMS 0.000226644 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02315 0.00597 0.01761 0.01878 0.02052 Eigenvalues --- 0.02445 0.03287 0.03747 0.03782 0.03981 Eigenvalues --- 0.04179 0.04181 0.04442 0.04923 0.04936 Eigenvalues --- 0.04960 0.05165 0.05708 0.05930 0.06163 Eigenvalues --- 0.06699 0.06713 0.06762 0.09556 0.10111 Eigenvalues --- 0.10251 0.10512 0.12578 0.24998 0.25082 Eigenvalues --- 0.25249 0.26416 0.27257 0.27775 0.28267 Eigenvalues --- 0.28455 0.31812 0.32586 0.32724 0.33252 Eigenvalues --- 0.36490 0.36493 Eigenvectors required to have negative eigenvalues: R16 R5 R18 R21 R6 1 -0.31430 0.31152 -0.23778 -0.23777 0.23555 R20 R25 R7 R22 R19 1 0.23555 0.16324 0.16323 -0.16141 -0.16140 RFO step: Lambda0=3.595387495D-09 Lambda=-1.33390406D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.00872992 RMS(Int)= 0.00009957 Iteration 2 RMS(Cart)= 0.00007003 RMS(Int)= 0.00006628 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61768 0.00040 0.00000 0.00477 0.00469 2.62238 R2 2.03195 0.00035 0.00000 0.00081 0.00070 2.03266 R3 2.02967 0.00009 0.00000 0.00076 0.00069 2.03035 R4 5.13004 -0.00025 0.00000 -0.05952 -0.05951 5.07053 R5 3.95419 -0.00100 0.00000 -0.09854 -0.09859 3.85560 R6 4.76094 -0.00077 0.00000 -0.07661 -0.07658 4.68437 R7 4.62287 -0.00075 0.00000 -0.06918 -0.06916 4.55371 R8 2.61769 0.00037 0.00000 0.00479 0.00471 2.62240 R9 2.03274 0.00021 0.00000 0.00045 0.00045 2.03320 R10 5.13004 -0.00027 0.00000 -0.05981 -0.05980 5.07024 R11 5.12999 -0.00025 0.00000 -0.05952 -0.05950 5.07049 R12 5.30114 -0.00028 0.00000 -0.03955 -0.03949 5.26165 R13 5.30087 -0.00029 0.00000 -0.03994 -0.03988 5.26100 R14 2.03184 0.00037 0.00000 0.00084 0.00074 2.03259 R15 2.02968 0.00012 0.00000 0.00079 0.00072 2.03040 R16 3.95554 -0.00100 0.00000 -0.09878 -0.09883 3.85671 R17 5.13009 -0.00027 0.00000 -0.05982 -0.05981 5.07029 R18 4.76198 -0.00076 0.00000 -0.07663 -0.07660 4.68538 R19 4.62581 -0.00078 0.00000 -0.06936 -0.06932 4.55648 R20 4.76088 -0.00077 0.00000 -0.07660 -0.07656 4.68431 R21 4.76192 -0.00076 0.00000 -0.07662 -0.07659 4.68533 R22 4.62590 -0.00078 0.00000 -0.06938 -0.06935 4.55656 R23 5.30104 -0.00029 0.00000 -0.03997 -0.03991 5.26113 R24 5.30130 -0.00028 0.00000 -0.03959 -0.03952 5.26178 R25 4.62297 -0.00075 0.00000 -0.06920 -0.06918 4.55379 R26 2.61769 0.00037 0.00000 0.00479 0.00471 2.62240 R27 2.03184 0.00037 0.00000 0.00084 0.00074 2.03259 R28 2.02968 0.00012 0.00000 0.00079 0.00072 2.03040 R29 2.61769 0.00040 0.00000 0.00477 0.00469 2.62238 R30 2.03274 0.00021 0.00000 0.00045 0.00045 2.03320 R31 2.03195 0.00035 0.00000 0.00081 0.00070 2.03266 R32 2.02967 0.00009 0.00000 0.00076 0.00069 2.03035 A1 2.08099 -0.00006 0.00000 -0.00484 -0.00499 2.07600 A2 2.08309 -0.00007 0.00000 -0.00560 -0.00575 2.07734 A3 1.44705 0.00014 0.00000 0.00597 0.00596 1.45301 A4 2.18957 0.00034 0.00000 0.01839 0.01850 2.20807 A5 1.99367 0.00003 0.00000 -0.00526 -0.00547 1.98820 A6 2.27705 0.00006 0.00000 0.01397 0.01403 2.29107 A7 1.52682 -0.00014 0.00000 0.00292 0.00287 1.52969 A8 1.49413 -0.00006 0.00000 0.00293 0.00288 1.49701 A9 1.42940 -0.00001 0.00000 0.00641 0.00635 1.43576 A10 2.11900 0.00016 0.00000 0.01773 0.01781 2.13680 A11 0.83438 0.00021 0.00000 0.01179 0.01188 0.84626 A12 0.84426 0.00016 0.00000 0.01131 0.01140 0.85566 A13 0.74343 0.00022 0.00000 0.01115 0.01124 0.75467 A14 2.11874 -0.00021 0.00000 -0.00647 -0.00672 2.11202 A15 2.06065 0.00006 0.00000 -0.00021 -0.00024 2.06041 A16 1.69454 -0.00015 0.00000 -0.00596 -0.00595 1.68860 A17 1.88244 -0.00013 0.00000 -0.00689 -0.00692 1.87551 A18 2.06097 0.00006 0.00000 -0.00033 -0.00036 2.06062 A19 1.69456 -0.00015 0.00000 -0.00608 -0.00607 1.68849 A20 1.88320 -0.00015 0.00000 -0.00702 -0.00705 1.87614 A21 1.90056 0.00008 0.00000 0.00229 0.00229 1.90285 A22 1.90091 0.00008 0.00000 0.00249 0.00249 1.90340 A23 1.51088 0.00004 0.00000 -0.00101 -0.00100 1.50988 A24 1.51054 0.00004 0.00000 -0.00124 -0.00123 1.50930 A25 0.92230 0.00014 0.00000 0.01157 0.01161 0.93391 A26 1.02566 0.00013 0.00000 0.01090 0.01092 1.03659 A27 1.02532 0.00015 0.00000 0.01101 0.01103 1.03636 A28 0.94774 0.00011 0.00000 0.00825 0.00826 0.95600 A29 2.08122 -0.00008 0.00000 -0.00478 -0.00494 2.07628 A30 2.08209 -0.00001 0.00000 -0.00530 -0.00547 2.07662 A31 1.44703 0.00015 0.00000 0.00607 0.00606 1.45309 A32 2.18891 0.00034 0.00000 0.01834 0.01846 2.20737 A33 1.99428 -0.00001 0.00000 -0.00566 -0.00585 1.98842 A34 2.27707 0.00006 0.00000 0.01414 0.01420 2.29126 A35 1.52632 -0.00014 0.00000 0.00281 0.00277 1.52909 A36 1.49506 -0.00009 0.00000 0.00311 0.00306 1.49812 A37 1.43118 -0.00005 0.00000 0.00652 0.00647 1.43765 A38 2.11984 0.00014 0.00000 0.01776 0.01784 2.13769 A39 0.83434 0.00021 0.00000 0.01184 0.01193 0.84628 A40 0.84380 0.00018 0.00000 0.01143 0.01151 0.85531 A41 0.74325 0.00022 0.00000 0.01107 0.01116 0.75441 A42 0.83435 0.00021 0.00000 0.01184 0.01193 0.84629 A43 0.84379 0.00018 0.00000 0.01143 0.01151 0.85531 A44 1.44705 0.00015 0.00000 0.00607 0.00606 1.45311 A45 2.27711 0.00006 0.00000 0.01414 0.01419 2.29130 A46 0.74325 0.00022 0.00000 0.01107 0.01116 0.75441 A47 2.18894 0.00034 0.00000 0.01834 0.01845 2.20740 A48 1.52635 -0.00014 0.00000 0.00281 0.00276 1.52911 A49 1.43111 -0.00005 0.00000 0.00653 0.00648 1.43760 A50 1.49511 -0.00009 0.00000 0.00310 0.00306 1.49816 A51 2.11977 0.00014 0.00000 0.01777 0.01786 2.13763 A52 2.08122 -0.00008 0.00000 -0.00478 -0.00495 2.07628 A53 2.08210 -0.00001 0.00000 -0.00531 -0.00547 2.07663 A54 1.99427 -0.00001 0.00000 -0.00566 -0.00585 1.98842 A55 0.92229 0.00014 0.00000 0.01157 0.01161 0.93390 A56 1.02530 0.00015 0.00000 0.01102 0.01104 1.03633 A57 1.69454 -0.00015 0.00000 -0.00608 -0.00607 1.68847 A58 1.90099 0.00008 0.00000 0.00248 0.00248 1.90347 A59 1.02564 0.00013 0.00000 0.01090 0.01093 1.03656 A60 1.69452 -0.00015 0.00000 -0.00595 -0.00594 1.68858 A61 1.90064 0.00008 0.00000 0.00228 0.00228 1.90292 A62 0.94770 0.00011 0.00000 0.00826 0.00826 0.95596 A63 1.88239 -0.00013 0.00000 -0.00688 -0.00692 1.87548 A64 1.51063 0.00003 0.00000 -0.00125 -0.00125 1.50938 A65 1.88315 -0.00015 0.00000 -0.00701 -0.00704 1.87611 A66 1.51097 0.00004 0.00000 -0.00102 -0.00101 1.50996 A67 2.11874 -0.00021 0.00000 -0.00648 -0.00672 2.11202 A68 2.06098 0.00006 0.00000 -0.00033 -0.00036 2.06062 A69 2.06065 0.00006 0.00000 -0.00021 -0.00023 2.06042 A70 0.83439 0.00021 0.00000 0.01178 0.01188 0.84627 A71 0.84426 0.00016 0.00000 0.01131 0.01140 0.85565 A72 1.44707 0.00014 0.00000 0.00596 0.00595 1.45302 A73 2.27710 0.00006 0.00000 0.01396 0.01402 2.29111 A74 0.74343 0.00022 0.00000 0.01115 0.01124 0.75467 A75 2.18960 0.00034 0.00000 0.01838 0.01850 2.20810 A76 1.52685 -0.00014 0.00000 0.00291 0.00286 1.52972 A77 1.42934 -0.00001 0.00000 0.00643 0.00637 1.43571 A78 1.49418 -0.00006 0.00000 0.00292 0.00287 1.49705 A79 2.11892 0.00016 0.00000 0.01774 0.01782 2.13674 A80 2.08099 -0.00006 0.00000 -0.00484 -0.00499 2.07600 A81 2.08309 -0.00007 0.00000 -0.00560 -0.00575 2.07735 A82 1.99366 0.00003 0.00000 -0.00526 -0.00547 1.98820 D1 -3.12132 0.00022 0.00000 0.00510 0.00506 -3.11627 D2 -0.29594 -0.00011 0.00000 -0.02007 -0.02005 -0.31599 D3 -2.31802 -0.00014 0.00000 -0.01884 -0.01883 -2.33685 D4 -1.96696 -0.00010 0.00000 -0.01459 -0.01457 -1.98153 D5 0.56696 0.00041 0.00000 0.03811 0.03800 0.60497 D6 -2.89083 0.00008 0.00000 0.01294 0.01289 -2.87794 D7 1.37027 0.00006 0.00000 0.01416 0.01411 1.38438 D8 1.72133 0.00009 0.00000 0.01841 0.01838 1.73970 D9 -0.80301 0.00036 0.00000 0.02402 0.02396 -0.77905 D10 2.02238 0.00003 0.00000 -0.00115 -0.00115 2.02123 D11 0.00030 0.00000 0.00000 0.00007 0.00007 0.00037 D12 0.35135 0.00004 0.00000 0.00432 0.00434 0.35569 D13 -1.20720 0.00024 0.00000 0.02044 0.02038 -1.18681 D14 1.61819 -0.00009 0.00000 -0.00473 -0.00473 1.61346 D15 -0.40389 -0.00012 0.00000 -0.00351 -0.00351 -0.40740 D16 -0.05283 -0.00008 0.00000 0.00074 0.00076 -0.05208 D17 0.40409 -0.00006 0.00000 -0.00621 -0.00627 0.39782 D18 0.86105 -0.00005 0.00000 -0.00503 -0.00508 0.85597 D19 -0.00058 -0.00001 0.00000 -0.00014 -0.00013 -0.00071 D20 2.14558 0.00002 0.00000 -0.00256 -0.00259 2.14299 D21 2.54619 0.00001 0.00000 -0.00168 -0.00171 2.54448 D22 3.00315 0.00002 0.00000 -0.00050 -0.00052 3.00264 D23 2.14152 0.00006 0.00000 0.00439 0.00443 2.14595 D24 -1.99551 0.00008 0.00000 0.00197 0.00198 -1.99353 D25 3.09854 0.00002 0.00000 0.00118 0.00120 3.09974 D26 -2.72769 0.00003 0.00000 0.00236 0.00240 -2.72529 D27 2.69386 0.00007 0.00000 0.00725 0.00734 2.70121 D28 -1.44316 0.00009 0.00000 0.00483 0.00489 -1.43827 D29 2.07887 -0.00011 0.00000 -0.00323 -0.00326 2.07561 D30 2.53583 -0.00010 0.00000 -0.00205 -0.00207 2.53376 D31 1.67419 -0.00006 0.00000 0.00284 0.00288 1.67707 D32 -2.46283 -0.00004 0.00000 0.00042 0.00043 -2.46240 D33 3.12141 -0.00022 0.00000 -0.00476 -0.00471 3.11670 D34 -0.56701 -0.00041 0.00000 -0.03797 -0.03787 -0.60488 D35 0.80300 -0.00036 0.00000 -0.02397 -0.02392 0.77909 D36 1.20836 -0.00024 0.00000 -0.01994 -0.01988 1.18848 D37 0.29608 0.00012 0.00000 0.02039 0.02038 0.31646 D38 2.89085 -0.00008 0.00000 -0.01281 -0.01278 2.87807 D39 -2.02233 -0.00002 0.00000 0.00118 0.00117 -2.02115 D40 -1.61697 0.00010 0.00000 0.00521 0.00521 -1.61176 D41 2.31873 0.00014 0.00000 0.01928 0.01927 2.33800 D42 -1.36969 -0.00005 0.00000 -0.01392 -0.01388 -1.38357 D43 0.00032 0.00000 0.00000 0.00007 0.00007 0.00039 D44 0.40568 0.00012 0.00000 0.00410 0.00411 0.40978 D45 1.96807 0.00011 0.00000 0.01507 0.01505 1.98312 D46 -1.72035 -0.00009 0.00000 -0.01813 -0.01810 -1.73845 D47 -0.35034 -0.00003 0.00000 -0.00414 -0.00415 -0.35449 D48 0.05502 0.00009 0.00000 -0.00011 -0.00011 0.05490 D49 -2.69349 -0.00008 0.00000 -0.00706 -0.00715 -2.70064 D50 -1.67383 0.00005 0.00000 -0.00286 -0.00288 -1.67671 D51 -0.00058 -0.00001 0.00000 -0.00014 -0.00013 -0.00071 D52 -2.14303 -0.00007 0.00000 -0.00490 -0.00494 -2.14797 D53 1.44407 -0.00010 0.00000 -0.00476 -0.00483 1.43924 D54 2.46373 0.00003 0.00000 -0.00056 -0.00056 2.46317 D55 -2.14621 -0.00003 0.00000 0.00216 0.00219 -2.14402 D56 1.99453 -0.00009 0.00000 -0.00260 -0.00262 1.99192 D57 -3.09698 -0.00002 0.00000 -0.00071 -0.00074 -3.09772 D58 -2.07731 0.00010 0.00000 0.00349 0.00353 -2.07379 D59 -0.40407 0.00005 0.00000 0.00621 0.00628 -0.39779 D60 -2.54652 -0.00001 0.00000 0.00145 0.00147 -2.54504 D61 2.72943 -0.00003 0.00000 -0.00191 -0.00194 2.72748 D62 -2.53409 0.00009 0.00000 0.00230 0.00232 -2.53177 D63 -0.86085 0.00004 0.00000 0.00501 0.00507 -0.85577 D64 -3.00329 -0.00002 0.00000 0.00025 0.00027 -3.00302 D65 2.69385 0.00007 0.00000 0.00725 0.00735 2.70119 D66 1.67418 -0.00006 0.00000 0.00284 0.00288 1.67706 D67 -0.00062 -0.00001 0.00000 -0.00013 -0.00013 -0.00075 D68 2.14151 0.00006 0.00000 0.00439 0.00443 2.14595 D69 -1.44321 0.00009 0.00000 0.00483 0.00490 -1.43831 D70 -2.46287 -0.00004 0.00000 0.00042 0.00043 -2.46244 D71 2.14551 0.00002 0.00000 -0.00255 -0.00257 2.14293 D72 -1.99554 0.00008 0.00000 0.00197 0.00198 -1.99356 D73 3.09854 0.00002 0.00000 0.00118 0.00120 3.09974 D74 2.07887 -0.00011 0.00000 -0.00323 -0.00326 2.07561 D75 0.40407 -0.00006 0.00000 -0.00620 -0.00627 0.39780 D76 2.54620 0.00001 0.00000 -0.00169 -0.00171 2.54449 D77 -2.72769 0.00003 0.00000 0.00236 0.00240 -2.72529 D78 2.53583 -0.00010 0.00000 -0.00205 -0.00207 2.53376 D79 0.86103 -0.00005 0.00000 -0.00502 -0.00508 0.85595 D80 3.00317 0.00002 0.00000 -0.00051 -0.00052 3.00265 D81 0.92298 -0.00023 0.00000 -0.01242 -0.01255 0.91043 D82 -0.40409 0.00005 0.00000 0.00621 0.00628 -0.39781 D83 -0.86087 0.00004 0.00000 0.00502 0.00508 -0.85579 D84 -0.00062 -0.00001 0.00000 -0.00013 -0.00013 -0.00075 D85 -2.14627 -0.00003 0.00000 0.00217 0.00220 -2.14407 D86 -2.54650 -0.00001 0.00000 0.00145 0.00147 -2.54503 D87 -3.00328 -0.00002 0.00000 0.00025 0.00026 -3.00301 D88 -2.14303 -0.00007 0.00000 -0.00490 -0.00494 -2.14797 D89 1.99451 -0.00009 0.00000 -0.00260 -0.00262 1.99189 D90 -3.09698 -0.00002 0.00000 -0.00071 -0.00074 -3.09772 D91 2.72943 -0.00003 0.00000 -0.00191 -0.00194 2.72749 D92 -2.69351 -0.00008 0.00000 -0.00706 -0.00715 -2.70066 D93 1.44403 -0.00010 0.00000 -0.00476 -0.00483 1.43920 D94 -2.07731 0.00010 0.00000 0.00349 0.00353 -2.07379 D95 -2.53409 0.00009 0.00000 0.00230 0.00232 -2.53177 D96 -1.67384 0.00005 0.00000 -0.00285 -0.00288 -1.67672 D97 2.46370 0.00003 0.00000 -0.00056 -0.00056 2.46314 D98 2.02118 0.00013 0.00000 0.00337 0.00340 2.02458 D99 -2.02119 -0.00013 0.00000 -0.00337 -0.00339 -2.02459 D100 -0.92296 0.00023 0.00000 0.01242 0.01254 -0.91041 D101 0.00030 0.00000 0.00000 0.00007 0.00007 0.00037 D102 -0.35036 -0.00003 0.00000 -0.00414 -0.00415 -0.35451 D103 0.80294 -0.00036 0.00000 -0.02396 -0.02391 0.77903 D104 -2.02243 -0.00002 0.00000 0.00119 0.00119 -2.02124 D105 0.40565 0.00012 0.00000 0.00410 0.00411 0.40976 D106 0.05499 0.00009 0.00000 -0.00011 -0.00011 0.05488 D107 1.20829 -0.00024 0.00000 -0.01993 -0.01987 1.18843 D108 -1.61708 0.00010 0.00000 0.00522 0.00523 -1.61185 D109 2.31877 0.00014 0.00000 0.01927 0.01926 2.33804 D110 1.96812 0.00011 0.00000 0.01506 0.01504 1.98316 D111 3.12142 -0.00022 0.00000 -0.00477 -0.00472 3.11670 D112 0.29604 0.00012 0.00000 0.02039 0.02038 0.31642 D113 -1.36966 -0.00005 0.00000 -0.01393 -0.01389 -1.38355 D114 -1.72031 -0.00009 0.00000 -0.01814 -0.01811 -1.73842 D115 -0.56701 -0.00041 0.00000 -0.03797 -0.03787 -0.60488 D116 2.89080 -0.00008 0.00000 -0.01281 -0.01277 2.87802 D117 0.00032 0.00000 0.00000 0.00007 0.00007 0.00039 D118 -0.40386 -0.00012 0.00000 -0.00351 -0.00351 -0.40737 D119 -2.31807 -0.00014 0.00000 -0.01883 -0.01882 -2.33689 D120 1.37023 0.00006 0.00000 0.01417 0.01412 1.38436 D121 0.35137 0.00004 0.00000 0.00432 0.00433 0.35571 D122 -0.05280 -0.00008 0.00000 0.00074 0.00075 -0.05205 D123 -1.96701 -0.00010 0.00000 -0.01458 -0.01456 -1.98157 D124 1.72129 0.00009 0.00000 0.01842 0.01839 1.73968 D125 -0.80295 0.00036 0.00000 0.02401 0.02395 -0.77900 D126 -1.20713 0.00024 0.00000 0.02043 0.02037 -1.18676 D127 -3.12134 0.00022 0.00000 0.00511 0.00506 -3.11628 D128 0.56697 0.00041 0.00000 0.03811 0.03801 0.60497 D129 2.02248 0.00003 0.00000 -0.00116 -0.00116 2.02132 D130 1.61830 -0.00009 0.00000 -0.00474 -0.00474 1.61356 D131 -0.29590 -0.00011 0.00000 -0.02007 -0.02005 -0.31596 D132 -2.89079 0.00008 0.00000 0.01294 0.01289 -2.87789 Item Value Threshold Converged? Maximum Force 0.001005 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.048304 0.001800 NO RMS Displacement 0.008730 0.001200 NO Predicted change in Energy=-7.045763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991716 1.207813 -0.239157 2 6 0 -1.403208 -0.000234 0.305831 3 6 0 -0.991810 -1.207902 -0.240097 4 1 0 -1.311509 2.124048 0.224779 5 1 0 -1.768478 -0.000499 1.317851 6 1 0 -1.311839 -2.124602 0.222671 7 1 0 -0.858918 -1.279975 -1.303849 8 1 0 -0.858694 1.281463 -1.302761 9 6 0 0.991779 -1.207918 0.240088 10 6 0 1.403224 -0.000255 -0.305819 11 6 0 0.991723 1.207799 0.239151 12 1 0 1.311822 -2.124622 -0.222662 13 1 0 1.768581 -0.000524 -1.317807 14 1 0 1.311562 2.124030 -0.224764 15 1 0 0.858652 1.281454 1.302748 16 1 0 0.858838 -1.279995 1.303834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387702 0.000000 3 C 2.415715 1.387713 0.000000 4 H 1.075636 2.127805 3.379380 0.000000 5 H 2.118408 1.075921 2.118546 2.432556 0.000000 6 H 3.379460 2.127957 1.075598 4.248651 2.433054 7 H 2.709297 2.127219 1.074441 3.758845 3.055760 8 H 1.074417 2.127630 2.709965 1.802324 3.055935 9 C 3.162228 2.683055 2.040883 4.050602 3.199758 10 C 2.683209 2.872312 2.683080 3.487690 3.563144 11 C 2.040297 2.683186 3.162229 2.478830 3.200357 12 H 4.051134 3.487653 2.479395 5.013310 4.046397 13 H 3.200438 3.563207 3.199840 4.047263 4.411063 14 H 2.478860 3.487693 4.050620 2.661314 4.047212 15 H 2.409722 2.784346 3.464315 2.565460 2.923259 16 H 3.463317 2.783999 2.411186 4.178789 2.922344 6 7 8 9 10 6 H 0.000000 7 H 1.802442 0.000000 8 H 3.759462 2.561438 0.000000 9 C 2.479369 2.411227 3.464340 0.000000 10 C 3.487652 2.784068 2.784416 1.387714 0.000000 11 C 4.051119 3.463343 2.409764 2.415717 1.387703 12 H 2.661188 2.567978 4.180810 1.075599 2.127958 13 H 4.046451 2.922489 2.923404 2.118551 1.075921 14 H 5.013312 4.178834 2.565542 3.379382 2.127806 15 H 4.180768 4.037985 3.120570 2.709971 2.127634 16 H 2.567900 3.122611 4.037985 1.074441 2.127222 11 12 13 14 15 11 C 0.000000 12 H 3.379463 0.000000 13 H 2.118412 2.433057 0.000000 14 H 1.075636 4.248653 2.432557 0.000000 15 H 1.074417 3.759468 3.055936 1.802320 0.000000 16 H 2.709304 1.802437 3.055762 3.758851 2.561450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987777 1.207882 -0.254961 2 6 0 -1.407911 -0.000166 0.283390 3 6 0 -0.987844 -1.207832 -0.255900 4 1 0 -1.314940 2.124117 0.203811 5 1 0 -1.789291 -0.000432 1.289450 6 1 0 -1.315216 -2.124533 0.201701 7 1 0 -0.837987 -1.279906 -1.317395 8 1 0 -0.837792 1.281532 -1.316305 9 6 0 0.987826 -1.207839 0.255891 10 6 0 1.407928 -0.000175 -0.283378 11 6 0 0.987774 1.207878 0.254951 12 1 0 1.315220 -2.124543 -0.201690 13 1 0 1.789395 -0.000442 -1.289405 14 1 0 1.314974 2.124109 -0.203799 15 1 0 0.837740 1.281533 1.316289 16 1 0 0.837920 -1.279917 1.317379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5784239 4.0035645 2.4590839 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3629719317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619200269 A.U. after 10 cycles Convg = 0.3222D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001315416 -0.000294287 0.000178860 2 6 -0.001873027 -0.000038465 0.000468201 3 6 0.001250951 0.000421268 0.000225971 4 1 0.000621379 0.000273214 0.000215054 5 1 -0.000215389 -0.000011179 -0.000030717 6 1 0.000623100 -0.000285567 0.000235743 7 1 0.000377339 0.000026708 0.000278493 8 1 0.000281045 -0.000091598 0.000247115 9 6 -0.001250498 0.000421238 -0.000224835 10 6 0.001872162 -0.000038205 -0.000467687 11 6 -0.001314740 -0.000294597 -0.000177561 12 1 -0.000623842 -0.000285586 -0.000236569 13 1 0.000213393 -0.000011290 0.000029984 14 1 -0.000622360 0.000273235 -0.000215977 15 1 -0.000279301 -0.000092084 -0.000247363 16 1 -0.000375631 0.000027197 -0.000278711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873027 RMS 0.000606098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000380189 RMS 0.000124954 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02300 0.00668 0.01746 0.01887 0.02043 Eigenvalues --- 0.02404 0.03250 0.03709 0.03742 0.04005 Eigenvalues --- 0.04165 0.04188 0.04436 0.04886 0.04946 Eigenvalues --- 0.04972 0.05183 0.05761 0.05960 0.06137 Eigenvalues --- 0.06777 0.06792 0.06799 0.09605 0.10205 Eigenvalues --- 0.10269 0.10566 0.12731 0.24831 0.24907 Eigenvalues --- 0.25051 0.26264 0.27021 0.27567 0.28031 Eigenvalues --- 0.28278 0.31656 0.32469 0.32528 0.33114 Eigenvalues --- 0.36490 0.36493 Eigenvectors required to have negative eigenvalues: R16 R5 R18 R21 R6 1 -0.31484 0.31240 -0.23728 -0.23728 0.23530 R20 R25 R7 R22 R19 1 0.23529 0.16331 0.16330 -0.16126 -0.16125 RFO step: Lambda0=3.210622880D-09 Lambda=-1.65586516D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00399219 RMS(Int)= 0.00002318 Iteration 2 RMS(Cart)= 0.00001435 RMS(Int)= 0.00001614 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62238 0.00019 0.00000 0.00276 0.00276 2.62514 R2 2.03266 0.00022 0.00000 0.00040 0.00037 2.03303 R3 2.03035 -0.00003 0.00000 0.00000 -0.00001 2.03034 R4 5.07053 0.00018 0.00000 -0.02082 -0.02082 5.04971 R5 3.85560 -0.00026 0.00000 -0.04092 -0.04093 3.81467 R6 4.68437 -0.00031 0.00000 -0.03455 -0.03455 4.64982 R7 4.55371 -0.00035 0.00000 -0.03209 -0.03209 4.52163 R8 2.62240 0.00016 0.00000 0.00274 0.00274 2.62514 R9 2.03320 0.00004 0.00000 0.00012 0.00012 2.03332 R10 5.07024 0.00016 0.00000 -0.02101 -0.02102 5.04922 R11 5.07049 0.00018 0.00000 -0.02081 -0.02081 5.04967 R12 5.26165 -0.00004 0.00000 -0.01652 -0.01650 5.24515 R13 5.26100 -0.00004 0.00000 -0.01708 -0.01706 5.24393 R14 2.03259 0.00023 0.00000 0.00044 0.00041 2.03300 R15 2.03040 -0.00001 0.00000 0.00000 -0.00002 2.03038 R16 3.85671 -0.00026 0.00000 -0.04129 -0.04131 3.81540 R17 5.07029 0.00016 0.00000 -0.02102 -0.02102 5.04926 R18 4.68538 -0.00030 0.00000 -0.03473 -0.03472 4.65066 R19 4.55648 -0.00038 0.00000 -0.03302 -0.03302 4.52346 R20 4.68431 -0.00031 0.00000 -0.03454 -0.03454 4.64977 R21 4.68533 -0.00030 0.00000 -0.03472 -0.03471 4.65061 R22 4.55656 -0.00038 0.00000 -0.03304 -0.03304 4.52352 R23 5.26113 -0.00004 0.00000 -0.01711 -0.01709 5.24404 R24 5.26178 -0.00004 0.00000 -0.01655 -0.01653 5.24525 R25 4.55379 -0.00035 0.00000 -0.03211 -0.03211 4.52169 R26 2.62240 0.00016 0.00000 0.00274 0.00274 2.62514 R27 2.03259 0.00023 0.00000 0.00044 0.00041 2.03300 R28 2.03040 -0.00001 0.00000 0.00000 -0.00002 2.03038 R29 2.62238 0.00019 0.00000 0.00276 0.00276 2.62514 R30 2.03320 0.00004 0.00000 0.00012 0.00012 2.03332 R31 2.03266 0.00022 0.00000 0.00040 0.00037 2.03303 R32 2.03035 -0.00003 0.00000 0.00000 -0.00001 2.03034 A1 2.07600 -0.00006 0.00000 -0.00137 -0.00139 2.07460 A2 2.07734 0.00004 0.00000 -0.00258 -0.00260 2.07475 A3 1.45301 0.00019 0.00000 0.00448 0.00449 1.45749 A4 2.20807 0.00024 0.00000 0.00992 0.00995 2.21802 A5 1.98820 0.00004 0.00000 -0.00198 -0.00200 1.98620 A6 2.29107 -0.00012 0.00000 0.00367 0.00367 2.29474 A7 1.52969 -0.00018 0.00000 -0.00147 -0.00149 1.52820 A8 1.49701 -0.00012 0.00000 -0.00012 -0.00013 1.49688 A9 1.43576 -0.00009 0.00000 0.00112 0.00110 1.43686 A10 2.13680 -0.00002 0.00000 0.00599 0.00601 2.14281 A11 0.84626 0.00007 0.00000 0.00515 0.00516 0.85143 A12 0.85566 0.00005 0.00000 0.00464 0.00465 0.86031 A13 0.75467 0.00010 0.00000 0.00531 0.00533 0.76000 A14 2.11202 -0.00025 0.00000 -0.00452 -0.00459 2.10743 A15 2.06041 0.00009 0.00000 0.00039 0.00038 2.06079 A16 1.68860 -0.00020 0.00000 -0.00448 -0.00448 1.68411 A17 1.87551 -0.00016 0.00000 -0.00474 -0.00475 1.87076 A18 2.06062 0.00009 0.00000 0.00022 0.00021 2.06083 A19 1.68849 -0.00020 0.00000 -0.00456 -0.00456 1.68393 A20 1.87614 -0.00018 0.00000 -0.00498 -0.00499 1.87115 A21 1.90285 0.00009 0.00000 0.00186 0.00186 1.90470 A22 1.90340 0.00009 0.00000 0.00194 0.00195 1.90535 A23 1.50988 0.00009 0.00000 0.00062 0.00062 1.51050 A24 1.50930 0.00009 0.00000 0.00049 0.00050 1.50980 A25 0.93391 -0.00004 0.00000 0.00393 0.00392 0.93783 A26 1.03659 -0.00003 0.00000 0.00381 0.00381 1.04039 A27 1.03636 -0.00001 0.00000 0.00397 0.00396 1.04032 A28 0.95600 0.00000 0.00000 0.00300 0.00300 0.95900 A29 2.07628 -0.00007 0.00000 -0.00138 -0.00141 2.07487 A30 2.07662 0.00009 0.00000 -0.00220 -0.00222 2.07440 A31 1.45309 0.00020 0.00000 0.00456 0.00456 1.45765 A32 2.20737 0.00024 0.00000 0.01000 0.01003 2.21740 A33 1.98842 0.00001 0.00000 -0.00225 -0.00227 1.98615 A34 2.29126 -0.00012 0.00000 0.00377 0.00377 2.29504 A35 1.52909 -0.00018 0.00000 -0.00145 -0.00146 1.52763 A36 1.49812 -0.00014 0.00000 -0.00017 -0.00018 1.49794 A37 1.43765 -0.00013 0.00000 0.00072 0.00070 1.43835 A38 2.13769 -0.00004 0.00000 0.00572 0.00574 2.14343 A39 0.84628 0.00006 0.00000 0.00518 0.00520 0.85148 A40 0.85531 0.00006 0.00000 0.00482 0.00484 0.86015 A41 0.75441 0.00010 0.00000 0.00533 0.00535 0.75977 A42 0.84629 0.00006 0.00000 0.00518 0.00520 0.85148 A43 0.85531 0.00006 0.00000 0.00482 0.00484 0.86014 A44 1.45311 0.00020 0.00000 0.00455 0.00456 1.45767 A45 2.29130 -0.00012 0.00000 0.00377 0.00377 2.29507 A46 0.75441 0.00010 0.00000 0.00533 0.00536 0.75977 A47 2.20740 0.00024 0.00000 0.01000 0.01003 2.21742 A48 1.52911 -0.00018 0.00000 -0.00145 -0.00146 1.52765 A49 1.43760 -0.00013 0.00000 0.00073 0.00071 1.43831 A50 1.49816 -0.00014 0.00000 -0.00018 -0.00019 1.49797 A51 2.13763 -0.00004 0.00000 0.00574 0.00576 2.14339 A52 2.07628 -0.00007 0.00000 -0.00138 -0.00141 2.07487 A53 2.07663 0.00009 0.00000 -0.00220 -0.00222 2.07441 A54 1.98842 0.00001 0.00000 -0.00225 -0.00227 1.98615 A55 0.93390 -0.00004 0.00000 0.00393 0.00392 0.93782 A56 1.03633 -0.00001 0.00000 0.00397 0.00397 1.04030 A57 1.68847 -0.00020 0.00000 -0.00455 -0.00456 1.68392 A58 1.90347 0.00009 0.00000 0.00194 0.00194 1.90541 A59 1.03656 -0.00003 0.00000 0.00381 0.00381 1.04037 A60 1.68858 -0.00020 0.00000 -0.00448 -0.00448 1.68410 A61 1.90292 0.00009 0.00000 0.00185 0.00185 1.90476 A62 0.95596 0.00000 0.00000 0.00301 0.00301 0.95897 A63 1.87548 -0.00016 0.00000 -0.00474 -0.00475 1.87073 A64 1.50938 0.00009 0.00000 0.00048 0.00048 1.50987 A65 1.87611 -0.00018 0.00000 -0.00498 -0.00499 1.87112 A66 1.50996 0.00009 0.00000 0.00061 0.00061 1.51057 A67 2.11202 -0.00025 0.00000 -0.00452 -0.00459 2.10743 A68 2.06062 0.00009 0.00000 0.00022 0.00021 2.06083 A69 2.06042 0.00009 0.00000 0.00039 0.00038 2.06080 A70 0.84627 0.00007 0.00000 0.00515 0.00516 0.85143 A71 0.85565 0.00005 0.00000 0.00464 0.00465 0.86030 A72 1.45302 0.00019 0.00000 0.00448 0.00448 1.45750 A73 2.29111 -0.00012 0.00000 0.00366 0.00366 2.29477 A74 0.75467 0.00010 0.00000 0.00531 0.00533 0.76001 A75 2.20810 0.00024 0.00000 0.00991 0.00994 2.21804 A76 1.52972 -0.00018 0.00000 -0.00148 -0.00149 1.52823 A77 1.43571 -0.00009 0.00000 0.00113 0.00112 1.43682 A78 1.49705 -0.00012 0.00000 -0.00012 -0.00014 1.49692 A79 2.13674 -0.00002 0.00000 0.00600 0.00602 2.14277 A80 2.07600 -0.00006 0.00000 -0.00137 -0.00139 2.07460 A81 2.07735 0.00004 0.00000 -0.00258 -0.00260 2.07475 A82 1.98820 0.00004 0.00000 -0.00198 -0.00200 1.98620 D1 -3.11627 0.00025 0.00000 0.00545 0.00542 -3.11085 D2 -0.31599 0.00005 0.00000 -0.00737 -0.00737 -0.32336 D3 -2.33685 0.00004 0.00000 -0.00683 -0.00684 -2.34369 D4 -1.98153 0.00000 0.00000 -0.00541 -0.00541 -1.98694 D5 0.60497 0.00021 0.00000 0.01709 0.01706 0.62203 D6 -2.87794 0.00000 0.00000 0.00428 0.00427 -2.87367 D7 1.38438 -0.00001 0.00000 0.00481 0.00480 1.38919 D8 1.73970 -0.00005 0.00000 0.00623 0.00623 1.74593 D9 -0.77905 0.00022 0.00000 0.01228 0.01225 -0.76680 D10 2.02123 0.00001 0.00000 -0.00054 -0.00054 2.02069 D11 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00036 D12 0.35569 -0.00004 0.00000 0.00141 0.00142 0.35711 D13 -1.18681 0.00013 0.00000 0.01046 0.01044 -1.17638 D14 1.61346 -0.00008 0.00000 -0.00235 -0.00235 1.61111 D15 -0.40740 -0.00009 0.00000 -0.00182 -0.00182 -0.40922 D16 -0.05208 -0.00013 0.00000 -0.00040 -0.00040 -0.05247 D17 0.39782 0.00000 0.00000 -0.00313 -0.00314 0.39468 D18 0.85597 -0.00001 0.00000 -0.00260 -0.00262 0.85335 D19 -0.00071 0.00000 0.00000 0.00001 0.00001 -0.00070 D20 2.14299 0.00004 0.00000 -0.00126 -0.00127 2.14172 D21 2.54448 0.00005 0.00000 0.00088 0.00088 2.54536 D22 3.00264 0.00004 0.00000 0.00140 0.00140 3.00404 D23 2.14595 0.00005 0.00000 0.00402 0.00404 2.14998 D24 -1.99353 0.00009 0.00000 0.00275 0.00275 -1.99078 D25 3.09974 0.00001 0.00000 0.00049 0.00051 3.10025 D26 -2.72529 0.00000 0.00000 0.00101 0.00103 -2.72426 D27 2.70121 0.00001 0.00000 0.00363 0.00367 2.70487 D28 -1.43827 0.00005 0.00000 0.00236 0.00238 -1.43589 D29 2.07561 -0.00008 0.00000 -0.00222 -0.00222 2.07338 D30 2.53376 -0.00009 0.00000 -0.00170 -0.00170 2.53206 D31 1.67707 -0.00008 0.00000 0.00092 0.00093 1.67800 D32 -2.46240 -0.00004 0.00000 -0.00036 -0.00035 -2.46276 D33 3.11670 -0.00025 0.00000 -0.00525 -0.00522 3.11148 D34 -0.60488 -0.00020 0.00000 -0.01680 -0.01677 -0.62164 D35 0.77909 -0.00022 0.00000 -0.01225 -0.01222 0.76686 D36 1.18848 -0.00013 0.00000 -0.01035 -0.01032 1.17816 D37 0.31646 -0.00005 0.00000 0.00754 0.00754 0.32400 D38 2.87807 0.00001 0.00000 -0.00401 -0.00400 2.87407 D39 -2.02115 -0.00001 0.00000 0.00054 0.00054 -2.02062 D40 -1.61176 0.00008 0.00000 0.00244 0.00244 -1.60932 D41 2.33800 -0.00004 0.00000 0.00700 0.00700 2.34500 D42 -1.38357 0.00002 0.00000 -0.00455 -0.00455 -1.38813 D43 0.00039 0.00000 0.00000 -0.00001 -0.00001 0.00038 D44 0.40978 0.00009 0.00000 0.00190 0.00189 0.41168 D45 1.98312 0.00000 0.00000 0.00554 0.00554 1.98866 D46 -1.73845 0.00005 0.00000 -0.00601 -0.00601 -1.74446 D47 -0.35449 0.00003 0.00000 -0.00146 -0.00147 -0.35596 D48 0.05490 0.00012 0.00000 0.00044 0.00044 0.05534 D49 -2.70064 -0.00002 0.00000 -0.00357 -0.00361 -2.70425 D50 -1.67671 0.00007 0.00000 -0.00094 -0.00095 -1.67766 D51 -0.00071 0.00000 0.00000 0.00001 0.00001 -0.00070 D52 -2.14797 -0.00005 0.00000 -0.00409 -0.00411 -2.15207 D53 1.43924 -0.00006 0.00000 -0.00250 -0.00252 1.43672 D54 2.46317 0.00003 0.00000 0.00014 0.00013 2.46331 D55 -2.14402 -0.00004 0.00000 0.00109 0.00110 -2.14292 D56 1.99192 -0.00009 0.00000 -0.00302 -0.00302 1.98889 D57 -3.09772 -0.00002 0.00000 -0.00046 -0.00048 -3.09820 D58 -2.07379 0.00007 0.00000 0.00217 0.00218 -2.07161 D59 -0.39779 0.00000 0.00000 0.00312 0.00314 -0.39465 D60 -2.54504 -0.00004 0.00000 -0.00098 -0.00098 -2.54603 D61 2.72748 -0.00001 0.00000 -0.00102 -0.00103 2.72645 D62 -2.53177 0.00007 0.00000 0.00162 0.00162 -2.53015 D63 -0.85577 0.00000 0.00000 0.00257 0.00259 -0.85319 D64 -3.00302 -0.00004 0.00000 -0.00154 -0.00154 -3.00456 D65 2.70119 0.00001 0.00000 0.00363 0.00367 2.70486 D66 1.67706 -0.00008 0.00000 0.00092 0.00093 1.67799 D67 -0.00075 0.00000 0.00000 0.00002 0.00002 -0.00073 D68 2.14595 0.00005 0.00000 0.00402 0.00404 2.14998 D69 -1.43831 0.00005 0.00000 0.00236 0.00239 -1.43592 D70 -2.46244 -0.00004 0.00000 -0.00035 -0.00035 -2.46279 D71 2.14293 0.00004 0.00000 -0.00125 -0.00126 2.14167 D72 -1.99356 0.00009 0.00000 0.00275 0.00275 -1.99080 D73 3.09974 0.00001 0.00000 0.00049 0.00051 3.10025 D74 2.07561 -0.00008 0.00000 -0.00222 -0.00223 2.07338 D75 0.39780 0.00000 0.00000 -0.00312 -0.00314 0.39466 D76 2.54449 0.00005 0.00000 0.00088 0.00088 2.54537 D77 -2.72529 0.00000 0.00000 0.00101 0.00103 -2.72426 D78 2.53376 -0.00009 0.00000 -0.00170 -0.00170 2.53206 D79 0.85595 -0.00001 0.00000 -0.00260 -0.00262 0.85334 D80 3.00265 0.00004 0.00000 0.00140 0.00140 3.00405 D81 0.91043 -0.00012 0.00000 -0.00567 -0.00568 0.90475 D82 -0.39781 0.00000 0.00000 0.00313 0.00314 -0.39467 D83 -0.85579 0.00000 0.00000 0.00257 0.00259 -0.85320 D84 -0.00075 0.00000 0.00000 0.00002 0.00002 -0.00073 D85 -2.14407 -0.00004 0.00000 0.00109 0.00111 -2.14297 D86 -2.54503 -0.00004 0.00000 -0.00099 -0.00099 -2.54602 D87 -3.00301 -0.00004 0.00000 -0.00154 -0.00154 -3.00455 D88 -2.14797 -0.00005 0.00000 -0.00409 -0.00411 -2.15208 D89 1.99189 -0.00009 0.00000 -0.00302 -0.00302 1.98887 D90 -3.09772 -0.00002 0.00000 -0.00046 -0.00048 -3.09820 D91 2.72749 -0.00001 0.00000 -0.00102 -0.00103 2.72645 D92 -2.70066 -0.00002 0.00000 -0.00357 -0.00360 -2.70426 D93 1.43920 -0.00006 0.00000 -0.00249 -0.00252 1.43669 D94 -2.07379 0.00007 0.00000 0.00217 0.00217 -2.07161 D95 -2.53177 0.00007 0.00000 0.00162 0.00162 -2.53014 D96 -1.67672 0.00007 0.00000 -0.00094 -0.00095 -1.67767 D97 2.46314 0.00003 0.00000 0.00014 0.00014 2.46328 D98 2.02458 0.00011 0.00000 0.00257 0.00257 2.02715 D99 -2.02459 -0.00011 0.00000 -0.00257 -0.00257 -2.02716 D100 -0.91041 0.00012 0.00000 0.00566 0.00568 -0.90474 D101 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00036 D102 -0.35451 0.00003 0.00000 -0.00146 -0.00146 -0.35597 D103 0.77903 -0.00022 0.00000 -0.01224 -0.01221 0.76682 D104 -2.02124 -0.00001 0.00000 0.00055 0.00055 -2.02069 D105 0.40976 0.00009 0.00000 0.00190 0.00190 0.41166 D106 0.05488 0.00012 0.00000 0.00044 0.00044 0.05532 D107 1.18843 -0.00013 0.00000 -0.01034 -0.01031 1.17812 D108 -1.61185 0.00008 0.00000 0.00245 0.00245 -1.60940 D109 2.33804 -0.00004 0.00000 0.00699 0.00699 2.34503 D110 1.98316 0.00000 0.00000 0.00553 0.00553 1.98869 D111 3.11670 -0.00025 0.00000 -0.00525 -0.00522 3.11148 D112 0.31642 -0.00005 0.00000 0.00754 0.00755 0.32397 D113 -1.38355 0.00002 0.00000 -0.00456 -0.00456 -1.38811 D114 -1.73842 0.00005 0.00000 -0.00602 -0.00602 -1.74444 D115 -0.60488 -0.00020 0.00000 -0.01680 -0.01677 -0.62165 D116 2.87802 0.00001 0.00000 -0.00401 -0.00400 2.87402 D117 0.00039 0.00000 0.00000 -0.00001 -0.00001 0.00038 D118 -0.40737 -0.00009 0.00000 -0.00183 -0.00182 -0.40920 D119 -2.33689 0.00004 0.00000 -0.00683 -0.00683 -2.34372 D120 1.38436 -0.00001 0.00000 0.00481 0.00481 1.38917 D121 0.35571 -0.00004 0.00000 0.00141 0.00141 0.35712 D122 -0.05205 -0.00013 0.00000 -0.00041 -0.00040 -0.05246 D123 -1.98157 0.00000 0.00000 -0.00541 -0.00541 -1.98698 D124 1.73968 -0.00005 0.00000 0.00623 0.00623 1.74591 D125 -0.77900 0.00022 0.00000 0.01227 0.01224 -0.76675 D126 -1.18676 0.00013 0.00000 0.01045 0.01043 -1.17633 D127 -3.11628 0.00025 0.00000 0.00546 0.00542 -3.11085 D128 0.60497 0.00021 0.00000 0.01710 0.01706 0.62203 D129 2.02132 0.00001 0.00000 -0.00055 -0.00055 2.02077 D130 1.61356 -0.00008 0.00000 -0.00237 -0.00237 1.61119 D131 -0.31596 0.00005 0.00000 -0.00737 -0.00737 -0.32333 D132 -2.87789 0.00000 0.00000 0.00427 0.00427 -2.87363 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.019852 0.001800 NO RMS Displacement 0.003993 0.001200 NO Predicted change in Energy=-8.433049D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981309 1.207568 -0.236110 2 6 0 -1.401298 -0.000193 0.306748 3 6 0 -0.981304 -1.207537 -0.237034 4 1 0 -1.302019 2.124396 0.226481 5 1 0 -1.767345 -0.000560 1.318556 6 1 0 -1.302339 -2.124862 0.224300 7 1 0 -0.851438 -1.279682 -1.301146 8 1 0 -0.851690 1.280983 -1.300142 9 6 0 0.981276 -1.207553 0.237027 10 6 0 1.401310 -0.000214 -0.306737 11 6 0 0.981318 1.207554 0.236106 12 1 0 1.302320 -2.124882 -0.224293 13 1 0 1.767433 -0.000586 -1.318517 14 1 0 1.302067 2.124377 -0.226468 15 1 0 0.851661 1.280974 1.300133 16 1 0 0.851370 -1.279702 1.301134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389162 0.000000 3 C 2.415105 1.389162 0.000000 4 H 1.075834 2.128421 3.379272 0.000000 5 H 2.120003 1.075986 2.120027 2.434049 0.000000 6 H 3.379368 2.128570 1.075815 4.249259 2.434397 7 H 2.708797 2.127148 1.074432 3.758246 3.055794 8 H 1.074409 2.127340 2.709194 1.801310 3.055872 9 C 3.147762 2.671935 2.019023 4.039237 3.190839 10 C 2.672190 2.868967 2.671954 3.479408 3.561173 11 C 2.018637 2.672171 3.147762 2.460553 3.191612 12 H 4.039843 3.479348 2.461021 5.004213 4.039303 13 H 3.191681 3.561227 3.190908 4.040310 4.410080 14 H 2.460577 3.479410 4.039250 2.643186 4.040266 15 H 2.392741 2.775612 3.451859 2.549986 2.915795 16 H 3.450847 2.774970 2.393713 4.168915 2.914477 6 7 8 9 10 6 H 0.000000 7 H 1.801285 0.000000 8 H 3.758562 2.560665 0.000000 9 C 2.460999 2.393746 3.451879 0.000000 10 C 3.479346 2.775025 2.775668 1.389164 0.000000 11 C 4.039830 3.450866 2.392774 2.415107 1.389163 12 H 2.643007 2.551990 4.170987 1.075815 2.128571 13 H 4.039348 2.914597 2.915916 2.120031 1.075986 14 H 5.004214 4.168949 2.550051 3.379274 2.128422 15 H 4.170954 4.027922 3.108511 2.709200 2.127343 16 H 2.551927 3.109890 4.027923 1.074433 2.127152 11 12 13 14 15 11 C 0.000000 12 H 3.379370 0.000000 13 H 2.120007 2.434398 0.000000 14 H 1.075834 4.249260 2.434051 0.000000 15 H 1.074410 3.758567 3.055874 1.801307 0.000000 16 H 2.708803 1.801281 3.055795 3.758251 2.560676 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976416 1.207599 -0.255627 2 6 0 -1.407134 -0.000164 0.278751 3 6 0 -0.976374 -1.207505 -0.256549 4 1 0 -1.306291 2.124426 0.200477 5 1 0 -1.793279 -0.000533 1.283061 6 1 0 -1.306535 -2.124833 0.198293 7 1 0 -0.825320 -1.279650 -1.317861 8 1 0 -0.825611 1.281015 -1.316864 9 6 0 0.976365 -1.207507 0.256542 10 6 0 1.407147 -0.000165 -0.278741 11 6 0 0.976408 1.207600 0.255620 12 1 0 1.306549 -2.124834 -0.198285 13 1 0 1.793367 -0.000535 -1.283022 14 1 0 1.306308 2.124425 -0.200468 15 1 0 0.825564 1.281020 1.316851 16 1 0 0.825272 -1.279656 1.317848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5831820 4.0469879 2.4748371 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8326117338 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619290512 A.U. after 10 cycles Convg = 0.4056D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156034 -0.000502135 -0.000235034 2 6 -0.001251481 -0.000029717 0.000435271 3 6 -0.000198588 0.000557271 -0.000216609 4 1 0.000435413 0.000226066 0.000162701 5 1 -0.000255059 -0.000002260 -0.000114833 6 1 0.000443724 -0.000225441 0.000195319 7 1 0.000096051 -0.000013912 0.000116175 8 1 0.000037564 -0.000009834 0.000093166 9 6 0.000199232 0.000557477 0.000217415 10 6 0.001250878 -0.000029783 -0.000434522 11 6 0.000156731 -0.000502306 0.000235926 12 1 -0.000444439 -0.000225491 -0.000195963 13 1 0.000253192 -0.000002249 0.000114158 14 1 -0.000436223 0.000226117 -0.000163425 15 1 -0.000036213 -0.000010288 -0.000093371 16 1 -0.000094748 -0.000013515 -0.000116375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251481 RMS 0.000362259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000213094 RMS 0.000083728 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02292 0.00740 0.01739 0.01890 0.02041 Eigenvalues --- 0.02389 0.03234 0.03692 0.03722 0.04012 Eigenvalues --- 0.04158 0.04190 0.04427 0.04870 0.04951 Eigenvalues --- 0.04970 0.05185 0.05786 0.05972 0.06125 Eigenvalues --- 0.06786 0.06818 0.06833 0.09629 0.10248 Eigenvalues --- 0.10276 0.10589 0.12773 0.24783 0.24847 Eigenvalues --- 0.24990 0.26201 0.26936 0.27498 0.27951 Eigenvalues --- 0.28208 0.31586 0.32426 0.32440 0.33058 Eigenvalues --- 0.36490 0.36494 Eigenvectors required to have negative eigenvalues: R16 R5 R18 R21 R6 1 -0.31472 0.31326 -0.23663 -0.23662 0.23543 R20 R25 R7 R22 R19 1 0.23543 0.16360 0.16359 -0.16083 -0.16082 RFO step: Lambda0=2.157342366D-09 Lambda=-1.78850287D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072387 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62514 -0.00003 0.00000 0.00032 0.00032 2.62545 R2 2.03303 0.00012 0.00000 0.00012 0.00012 2.03316 R3 2.03034 -0.00005 0.00000 -0.00015 -0.00015 2.03019 R4 5.04971 0.00021 0.00000 0.00161 0.00161 5.05132 R5 3.81467 0.00007 0.00000 -0.00142 -0.00142 3.81325 R6 4.64982 -0.00006 0.00000 -0.00342 -0.00342 4.64639 R7 4.52163 -0.00007 0.00000 -0.00269 -0.00269 4.51893 R8 2.62514 -0.00005 0.00000 0.00030 0.00030 2.62544 R9 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R10 5.04922 0.00021 0.00000 0.00155 0.00155 5.05077 R11 5.04967 0.00021 0.00000 0.00161 0.00162 5.05129 R12 5.24515 0.00005 0.00000 -0.00014 -0.00014 5.24501 R13 5.24393 0.00004 0.00000 -0.00040 -0.00040 5.24354 R14 2.03300 0.00012 0.00000 0.00014 0.00014 2.03313 R15 2.03038 -0.00004 0.00000 -0.00017 -0.00017 2.03021 R16 3.81540 0.00007 0.00000 -0.00166 -0.00166 3.81374 R17 5.04926 0.00021 0.00000 0.00154 0.00154 5.05080 R18 4.65066 -0.00005 0.00000 -0.00362 -0.00362 4.64704 R19 4.52346 -0.00009 0.00000 -0.00331 -0.00331 4.52015 R20 4.64977 -0.00006 0.00000 -0.00342 -0.00342 4.64636 R21 4.65061 -0.00005 0.00000 -0.00361 -0.00361 4.64700 R22 4.52352 -0.00009 0.00000 -0.00332 -0.00332 4.52021 R23 5.24404 0.00004 0.00000 -0.00041 -0.00041 5.24363 R24 5.24525 0.00005 0.00000 -0.00015 -0.00015 5.24510 R25 4.52169 -0.00007 0.00000 -0.00270 -0.00270 4.51899 R26 2.62514 -0.00005 0.00000 0.00030 0.00030 2.62544 R27 2.03300 0.00012 0.00000 0.00014 0.00014 2.03313 R28 2.03038 -0.00004 0.00000 -0.00017 -0.00017 2.03021 R29 2.62514 -0.00003 0.00000 0.00032 0.00032 2.62546 R30 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R31 2.03303 0.00012 0.00000 0.00012 0.00012 2.03316 R32 2.03034 -0.00005 0.00000 -0.00015 -0.00015 2.03019 A1 2.07460 -0.00004 0.00000 0.00044 0.00044 2.07504 A2 2.07475 0.00008 0.00000 -0.00008 -0.00008 2.07467 A3 1.45749 0.00017 0.00000 0.00161 0.00161 1.45910 A4 2.21802 0.00013 0.00000 0.00187 0.00187 2.21989 A5 1.98620 0.00002 0.00000 0.00002 0.00002 1.98622 A6 2.29474 -0.00016 0.00000 -0.00160 -0.00160 2.29314 A7 1.52820 -0.00014 0.00000 -0.00205 -0.00205 1.52615 A8 1.49688 -0.00010 0.00000 -0.00107 -0.00107 1.49581 A9 1.43686 -0.00008 0.00000 -0.00067 -0.00067 1.43619 A10 2.14281 -0.00007 0.00000 -0.00046 -0.00046 2.14236 A11 0.85143 -0.00002 0.00000 0.00028 0.00028 0.85170 A12 0.86031 -0.00002 0.00000 0.00001 0.00001 0.86032 A13 0.76000 0.00003 0.00000 0.00054 0.00054 0.76054 A14 2.10743 -0.00020 0.00000 -0.00144 -0.00144 2.10600 A15 2.06079 0.00008 0.00000 0.00046 0.00046 2.06125 A16 1.68411 -0.00017 0.00000 -0.00161 -0.00161 1.68250 A17 1.87076 -0.00013 0.00000 -0.00153 -0.00153 1.86923 A18 2.06083 0.00008 0.00000 0.00039 0.00039 2.06122 A19 1.68393 -0.00017 0.00000 -0.00163 -0.00163 1.68230 A20 1.87115 -0.00014 0.00000 -0.00165 -0.00165 1.86950 A21 1.90470 0.00007 0.00000 0.00089 0.00089 1.90559 A22 1.90535 0.00007 0.00000 0.00087 0.00087 1.90622 A23 1.51050 0.00009 0.00000 0.00093 0.00093 1.51144 A24 1.50980 0.00008 0.00000 0.00093 0.00093 1.51073 A25 0.93783 -0.00012 0.00000 -0.00061 -0.00061 0.93722 A26 1.04039 -0.00010 0.00000 -0.00052 -0.00052 1.03988 A27 1.04032 -0.00009 0.00000 -0.00045 -0.00045 1.03987 A28 0.95900 -0.00006 0.00000 -0.00037 -0.00037 0.95863 A29 2.07487 -0.00005 0.00000 0.00039 0.00039 2.07526 A30 2.07440 0.00011 0.00000 0.00007 0.00007 2.07447 A31 1.45765 0.00017 0.00000 0.00164 0.00164 1.45929 A32 2.21740 0.00014 0.00000 0.00197 0.00197 2.21937 A33 1.98615 0.00000 0.00000 0.00000 0.00000 1.98615 A34 2.29504 -0.00016 0.00000 -0.00160 -0.00160 2.29343 A35 1.52763 -0.00014 0.00000 -0.00199 -0.00200 1.52563 A36 1.49794 -0.00012 0.00000 -0.00119 -0.00119 1.49675 A37 1.43835 -0.00011 0.00000 -0.00098 -0.00098 1.43737 A38 2.14343 -0.00008 0.00000 -0.00063 -0.00063 2.14280 A39 0.85148 -0.00002 0.00000 0.00029 0.00029 0.85176 A40 0.86015 -0.00001 0.00000 0.00010 0.00010 0.86024 A41 0.75977 0.00003 0.00000 0.00060 0.00060 0.76037 A42 0.85148 -0.00002 0.00000 0.00029 0.00029 0.85177 A43 0.86014 -0.00001 0.00000 0.00010 0.00010 0.86024 A44 1.45767 0.00017 0.00000 0.00163 0.00163 1.45930 A45 2.29507 -0.00016 0.00000 -0.00160 -0.00161 2.29346 A46 0.75977 0.00003 0.00000 0.00060 0.00060 0.76037 A47 2.21742 0.00014 0.00000 0.00197 0.00197 2.21939 A48 1.52765 -0.00014 0.00000 -0.00200 -0.00200 1.52565 A49 1.43831 -0.00011 0.00000 -0.00097 -0.00097 1.43734 A50 1.49797 -0.00012 0.00000 -0.00120 -0.00120 1.49677 A51 2.14339 -0.00008 0.00000 -0.00062 -0.00062 2.14276 A52 2.07487 -0.00005 0.00000 0.00039 0.00039 2.07526 A53 2.07441 0.00011 0.00000 0.00007 0.00007 2.07448 A54 1.98615 0.00000 0.00000 0.00000 0.00000 1.98615 A55 0.93782 -0.00012 0.00000 -0.00061 -0.00061 0.93721 A56 1.04030 -0.00008 0.00000 -0.00045 -0.00045 1.03985 A57 1.68392 -0.00017 0.00000 -0.00163 -0.00163 1.68228 A58 1.90541 0.00007 0.00000 0.00087 0.00087 1.90628 A59 1.04037 -0.00010 0.00000 -0.00051 -0.00051 1.03986 A60 1.68410 -0.00017 0.00000 -0.00161 -0.00161 1.68249 A61 1.90476 0.00007 0.00000 0.00088 0.00088 1.90565 A62 0.95897 -0.00006 0.00000 -0.00036 -0.00036 0.95861 A63 1.87073 -0.00013 0.00000 -0.00152 -0.00152 1.86921 A64 1.50987 0.00008 0.00000 0.00093 0.00093 1.51079 A65 1.87112 -0.00014 0.00000 -0.00165 -0.00165 1.86947 A66 1.51057 0.00009 0.00000 0.00092 0.00093 1.51150 A67 2.10743 -0.00020 0.00000 -0.00144 -0.00144 2.10600 A68 2.06083 0.00008 0.00000 0.00039 0.00039 2.06123 A69 2.06080 0.00008 0.00000 0.00046 0.00046 2.06125 A70 0.85143 -0.00002 0.00000 0.00028 0.00028 0.85171 A71 0.86030 -0.00002 0.00000 0.00001 0.00001 0.86032 A72 1.45750 0.00017 0.00000 0.00161 0.00161 1.45911 A73 2.29477 -0.00016 0.00000 -0.00161 -0.00161 2.29317 A74 0.76001 0.00003 0.00000 0.00054 0.00054 0.76054 A75 2.21804 0.00013 0.00000 0.00187 0.00187 2.21991 A76 1.52823 -0.00014 0.00000 -0.00205 -0.00205 1.52617 A77 1.43682 -0.00008 0.00000 -0.00067 -0.00067 1.43615 A78 1.49692 -0.00011 0.00000 -0.00108 -0.00108 1.49584 A79 2.14277 -0.00006 0.00000 -0.00045 -0.00045 2.14232 A80 2.07460 -0.00004 0.00000 0.00044 0.00044 2.07504 A81 2.07475 0.00007 0.00000 -0.00008 -0.00008 2.07467 A82 1.98620 0.00002 0.00000 0.00002 0.00002 1.98622 D1 -3.11085 0.00019 0.00000 0.00263 0.00263 -3.10822 D2 -0.32336 0.00010 0.00000 0.00087 0.00087 -0.32249 D3 -2.34369 0.00010 0.00000 0.00067 0.00067 -2.34302 D4 -1.98694 0.00005 0.00000 0.00046 0.00046 -1.98649 D5 0.62203 0.00009 0.00000 0.00193 0.00193 0.62396 D6 -2.87367 0.00001 0.00000 0.00017 0.00017 -2.87351 D7 1.38919 0.00000 0.00000 -0.00003 -0.00003 1.38916 D8 1.74593 -0.00005 0.00000 -0.00025 -0.00025 1.74568 D9 -0.76680 0.00009 0.00000 0.00193 0.00193 -0.76487 D10 2.02069 0.00001 0.00000 0.00017 0.00017 2.02086 D11 0.00036 0.00000 0.00000 -0.00003 -0.00003 0.00033 D12 0.35711 -0.00005 0.00000 -0.00025 -0.00025 0.35686 D13 -1.17638 0.00004 0.00000 0.00159 0.00159 -1.17479 D14 1.61111 -0.00004 0.00000 -0.00018 -0.00018 1.61093 D15 -0.40922 -0.00005 0.00000 -0.00037 -0.00037 -0.40959 D16 -0.05247 -0.00010 0.00000 -0.00059 -0.00059 -0.05306 D17 0.39468 0.00002 0.00000 -0.00037 -0.00037 0.39430 D18 0.85335 0.00002 0.00000 -0.00031 -0.00031 0.85304 D19 -0.00070 0.00000 0.00000 0.00006 0.00006 -0.00064 D20 2.14172 0.00004 0.00000 0.00001 0.00001 2.14174 D21 2.54536 0.00005 0.00000 0.00111 0.00111 2.54647 D22 3.00404 0.00005 0.00000 0.00117 0.00117 3.00521 D23 2.14998 0.00003 0.00000 0.00155 0.00155 2.15153 D24 -1.99078 0.00007 0.00000 0.00150 0.00150 -1.98928 D25 3.10025 0.00001 0.00000 0.00003 0.00003 3.10028 D26 -2.72426 0.00001 0.00000 0.00009 0.00009 -2.72417 D27 2.70487 -0.00001 0.00000 0.00047 0.00047 2.70534 D28 -1.43589 0.00003 0.00000 0.00042 0.00042 -1.43547 D29 2.07338 -0.00005 0.00000 -0.00059 -0.00059 2.07279 D30 2.53206 -0.00004 0.00000 -0.00053 -0.00053 2.53153 D31 1.67800 -0.00007 0.00000 -0.00016 -0.00015 1.67785 D32 -2.46276 -0.00003 0.00000 -0.00020 -0.00020 -2.46296 D33 3.11148 -0.00019 0.00000 -0.00262 -0.00262 3.10886 D34 -0.62164 -0.00009 0.00000 -0.00179 -0.00179 -0.62343 D35 0.76686 -0.00009 0.00000 -0.00192 -0.00192 0.76494 D36 1.17816 -0.00005 0.00000 -0.00169 -0.00169 1.17647 D37 0.32400 -0.00010 0.00000 -0.00087 -0.00087 0.32313 D38 2.87407 0.00000 0.00000 -0.00004 -0.00004 2.87403 D39 -2.02062 -0.00001 0.00000 -0.00017 -0.00017 -2.02078 D40 -1.60932 0.00004 0.00000 0.00006 0.00006 -1.60926 D41 2.34500 -0.00010 0.00000 -0.00073 -0.00073 2.34426 D42 -1.38813 0.00000 0.00000 0.00010 0.00010 -1.38803 D43 0.00038 0.00000 0.00000 -0.00003 -0.00003 0.00035 D44 0.41168 0.00004 0.00000 0.00020 0.00020 0.41187 D45 1.98866 -0.00005 0.00000 -0.00055 -0.00055 1.98810 D46 -1.74446 0.00005 0.00000 0.00028 0.00028 -1.74419 D47 -0.35596 0.00005 0.00000 0.00015 0.00015 -0.35581 D48 0.05534 0.00009 0.00000 0.00038 0.00037 0.05572 D49 -2.70425 0.00001 0.00000 -0.00051 -0.00051 -2.70476 D50 -1.67766 0.00006 0.00000 0.00015 0.00015 -1.67751 D51 -0.00070 0.00000 0.00000 0.00006 0.00006 -0.00064 D52 -2.15207 -0.00003 0.00000 -0.00138 -0.00138 -2.15345 D53 1.43672 -0.00003 0.00000 -0.00055 -0.00055 1.43617 D54 2.46331 0.00002 0.00000 0.00011 0.00011 2.46341 D55 -2.14292 -0.00004 0.00000 0.00001 0.00001 -2.14290 D56 1.98889 -0.00006 0.00000 -0.00143 -0.00142 1.98747 D57 -3.09820 -0.00002 0.00000 -0.00020 -0.00020 -3.09840 D58 -2.07161 0.00004 0.00000 0.00046 0.00046 -2.07115 D59 -0.39465 -0.00002 0.00000 0.00037 0.00037 -0.39428 D60 -2.54603 -0.00005 0.00000 -0.00107 -0.00107 -2.54710 D61 2.72645 -0.00002 0.00000 -0.00027 -0.00027 2.72618 D62 -2.53015 0.00003 0.00000 0.00039 0.00039 -2.52976 D63 -0.85319 -0.00003 0.00000 0.00030 0.00030 -0.85289 D64 -3.00456 -0.00005 0.00000 -0.00114 -0.00114 -3.00570 D65 2.70486 -0.00001 0.00000 0.00047 0.00047 2.70533 D66 1.67799 -0.00007 0.00000 -0.00015 -0.00015 1.67784 D67 -0.00073 0.00000 0.00000 0.00006 0.00006 -0.00067 D68 2.14998 0.00003 0.00000 0.00155 0.00155 2.15153 D69 -1.43592 0.00003 0.00000 0.00042 0.00042 -1.43550 D70 -2.46279 -0.00003 0.00000 -0.00020 -0.00020 -2.46299 D71 2.14167 0.00004 0.00000 0.00002 0.00002 2.14169 D72 -1.99080 0.00007 0.00000 0.00150 0.00150 -1.98930 D73 3.10025 0.00001 0.00000 0.00003 0.00003 3.10028 D74 2.07338 -0.00005 0.00000 -0.00059 -0.00059 2.07280 D75 0.39466 0.00002 0.00000 -0.00037 -0.00037 0.39429 D76 2.54537 0.00005 0.00000 0.00111 0.00111 2.54648 D77 -2.72426 0.00001 0.00000 0.00009 0.00009 -2.72416 D78 2.53206 -0.00004 0.00000 -0.00053 -0.00053 2.53153 D79 0.85334 0.00002 0.00000 -0.00031 -0.00031 0.85303 D80 3.00405 0.00005 0.00000 0.00117 0.00117 3.00522 D81 0.90475 -0.00004 0.00000 -0.00056 -0.00056 0.90420 D82 -0.39467 -0.00002 0.00000 0.00037 0.00037 -0.39430 D83 -0.85320 -0.00003 0.00000 0.00030 0.00030 -0.85290 D84 -0.00073 0.00000 0.00000 0.00006 0.00006 -0.00067 D85 -2.14297 -0.00004 0.00000 0.00002 0.00002 -2.14295 D86 -2.54602 -0.00005 0.00000 -0.00107 -0.00107 -2.54709 D87 -3.00455 -0.00005 0.00000 -0.00115 -0.00114 -3.00570 D88 -2.15208 -0.00003 0.00000 -0.00138 -0.00138 -2.15346 D89 1.98887 -0.00006 0.00000 -0.00142 -0.00142 1.98744 D90 -3.09820 -0.00002 0.00000 -0.00020 -0.00020 -3.09840 D91 2.72645 -0.00002 0.00000 -0.00027 -0.00027 2.72618 D92 -2.70426 0.00001 0.00000 -0.00051 -0.00051 -2.70477 D93 1.43669 -0.00003 0.00000 -0.00055 -0.00055 1.43614 D94 -2.07161 0.00004 0.00000 0.00046 0.00046 -2.07115 D95 -2.53014 0.00003 0.00000 0.00039 0.00039 -2.52976 D96 -1.67767 0.00006 0.00000 0.00015 0.00015 -1.67752 D97 2.46328 0.00002 0.00000 0.00011 0.00011 2.46339 D98 2.02715 0.00007 0.00000 0.00084 0.00084 2.02799 D99 -2.02716 -0.00007 0.00000 -0.00084 -0.00084 -2.02800 D100 -0.90474 0.00004 0.00000 0.00055 0.00055 -0.90418 D101 0.00036 0.00000 0.00000 -0.00003 -0.00003 0.00033 D102 -0.35597 0.00005 0.00000 0.00015 0.00015 -0.35582 D103 0.76682 -0.00009 0.00000 -0.00192 -0.00191 0.76491 D104 -2.02069 0.00000 0.00000 -0.00016 -0.00016 -2.02086 D105 0.41166 0.00004 0.00000 0.00020 0.00020 0.41186 D106 0.05532 0.00009 0.00000 0.00038 0.00038 0.05570 D107 1.17812 -0.00005 0.00000 -0.00169 -0.00169 1.17643 D108 -1.60940 0.00004 0.00000 0.00007 0.00007 -1.60933 D109 2.34503 -0.00010 0.00000 -0.00074 -0.00074 2.34429 D110 1.98869 -0.00005 0.00000 -0.00056 -0.00056 1.98813 D111 3.11148 -0.00019 0.00000 -0.00262 -0.00262 3.10886 D112 0.32397 -0.00010 0.00000 -0.00087 -0.00087 0.32310 D113 -1.38811 0.00000 0.00000 0.00010 0.00010 -1.38801 D114 -1.74444 0.00005 0.00000 0.00027 0.00027 -1.74417 D115 -0.62165 -0.00009 0.00000 -0.00179 -0.00179 -0.62344 D116 2.87402 0.00000 0.00000 -0.00004 -0.00004 2.87399 D117 0.00038 0.00000 0.00000 -0.00003 -0.00003 0.00035 D118 -0.40920 -0.00005 0.00000 -0.00038 -0.00038 -0.40957 D119 -2.34372 0.00010 0.00000 0.00068 0.00067 -2.34305 D120 1.38917 0.00000 0.00000 -0.00003 -0.00003 1.38914 D121 0.35712 -0.00005 0.00000 -0.00025 -0.00025 0.35687 D122 -0.05246 -0.00010 0.00000 -0.00059 -0.00059 -0.05305 D123 -1.98698 0.00005 0.00000 0.00046 0.00046 -1.98652 D124 1.74591 -0.00005 0.00000 -0.00024 -0.00024 1.74566 D125 -0.76675 0.00009 0.00000 0.00193 0.00193 -0.76483 D126 -1.17633 0.00004 0.00000 0.00158 0.00158 -1.17475 D127 -3.11085 0.00019 0.00000 0.00264 0.00263 -3.10822 D128 0.62203 0.00009 0.00000 0.00193 0.00193 0.62396 D129 2.02077 0.00001 0.00000 0.00016 0.00016 2.02093 D130 1.61119 -0.00004 0.00000 -0.00018 -0.00018 1.61101 D131 -0.32333 0.00010 0.00000 0.00087 0.00087 -0.32246 D132 -2.87363 0.00001 0.00000 0.00016 0.00016 -2.87347 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.003766 0.001800 NO RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-8.934114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981036 1.207234 -0.235639 2 6 0 -1.402682 -0.000171 0.307155 3 6 0 -0.980983 -1.207168 -0.236485 4 1 0 -1.300075 2.124738 0.226921 5 1 0 -1.769298 -0.000549 1.318724 6 1 0 -1.300348 -2.125133 0.224908 7 1 0 -0.850522 -1.279233 -1.300439 8 1 0 -0.850993 1.280397 -1.299555 9 6 0 0.980955 -1.207185 0.236479 10 6 0 1.402693 -0.000192 -0.307145 11 6 0 0.981046 1.207220 0.235636 12 1 0 1.300327 -2.125153 -0.224902 13 1 0 1.769376 -0.000575 -1.318689 14 1 0 1.300121 2.124718 -0.226909 15 1 0 0.850969 1.280388 1.299548 16 1 0 0.850459 -1.279253 1.300429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389330 0.000000 3 C 2.414403 1.389323 0.000000 4 H 1.075900 2.128897 3.379077 0.000000 5 H 2.120411 1.075955 2.120388 2.434964 0.000000 6 H 3.379162 2.129014 1.075889 4.249871 2.435201 7 H 2.708016 2.127261 1.074343 3.757917 3.056010 8 H 1.074328 2.127377 2.708320 1.801309 3.056058 9 C 3.146701 2.672753 2.018142 4.037932 3.192352 10 C 2.673043 2.871845 2.672769 3.479297 3.564404 11 C 2.017887 2.673026 3.146701 2.458745 3.193145 12 H 4.038507 3.479209 2.459107 5.002780 4.039717 13 H 3.193207 3.564453 3.192414 4.040717 4.413407 14 H 2.458766 3.479299 4.037944 2.639504 4.040677 15 H 2.391317 2.775539 3.450128 2.547635 2.916670 16 H 3.449131 2.774760 2.391962 4.167058 2.915226 6 7 8 9 10 6 H 0.000000 7 H 1.801270 0.000000 8 H 3.758130 2.559631 0.000000 9 C 2.459087 2.391991 3.450145 0.000000 10 C 3.479207 2.774808 2.775588 1.389324 0.000000 11 C 4.038495 3.449147 2.391346 2.414405 1.389331 12 H 2.639288 2.549218 4.169032 1.075889 2.129014 13 H 4.039758 2.915333 2.916777 2.120392 1.075954 14 H 5.002780 4.167087 2.547692 3.379079 2.128897 15 H 4.169003 4.025750 3.106768 2.708326 2.127380 16 H 2.549163 3.107709 4.025751 1.074343 2.127264 11 12 13 14 15 11 C 0.000000 12 H 3.379163 0.000000 13 H 2.120415 2.435202 0.000000 14 H 1.075900 4.249871 2.434965 0.000000 15 H 1.074328 3.758135 3.056060 1.801306 0.000000 16 H 2.708022 1.801267 3.056011 3.757922 2.559641 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975957 1.207253 -0.255899 2 6 0 -1.408740 -0.000155 0.278051 3 6 0 -0.975868 -1.207149 -0.256742 4 1 0 -1.304510 2.124754 0.199957 5 1 0 -1.796217 -0.000535 1.281814 6 1 0 -1.304708 -2.125116 0.197942 7 1 0 -0.823409 -1.279214 -1.317767 8 1 0 -0.823918 1.280417 -1.316895 9 6 0 0.975860 -1.207150 0.256735 10 6 0 1.408751 -0.000155 -0.278043 11 6 0 0.975949 1.207254 0.255893 12 1 0 1.304721 -2.125116 -0.197935 13 1 0 1.796296 -0.000535 -1.281779 14 1 0 1.304523 2.124755 -0.199950 15 1 0 0.823875 1.280422 1.316883 16 1 0 0.823367 -1.279219 1.317756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5853487 4.0456125 2.4746799 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8349811382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619305411 A.U. after 8 cycles Convg = 0.5423D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214274 -0.000406004 -0.000185070 2 6 -0.000737658 -0.000020368 0.000302098 3 6 -0.000245907 0.000435426 -0.000176800 4 1 0.000328383 0.000163835 0.000108186 5 1 -0.000236071 0.000001303 -0.000103175 6 1 0.000338630 -0.000160946 0.000136427 7 1 0.000014290 -0.000008004 0.000045194 8 1 -0.000019124 -0.000005217 0.000030990 9 6 0.000246513 0.000435565 0.000177456 10 6 0.000737277 -0.000020408 -0.000301300 11 6 0.000214904 -0.000406133 0.000185790 12 1 -0.000339280 -0.000160982 -0.000136990 13 1 0.000234320 0.000001311 0.000102537 14 1 -0.000329093 0.000163875 -0.000108803 15 1 0.000020272 -0.000005637 -0.000031170 16 1 -0.000013183 -0.000007615 -0.000045371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737658 RMS 0.000253150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137871 RMS 0.000059312 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02289 0.01505 0.01739 0.01891 0.02039 Eigenvalues --- 0.02391 0.02712 0.03234 0.03700 0.04011 Eigenvalues --- 0.04027 0.04167 0.04189 0.04487 0.04951 Eigenvalues --- 0.04963 0.05182 0.05361 0.05787 0.05973 Eigenvalues --- 0.06123 0.06822 0.06839 0.09632 0.10151 Eigenvalues --- 0.10277 0.10565 0.11556 0.24794 0.24852 Eigenvalues --- 0.24999 0.25978 0.26941 0.27509 0.27789 Eigenvalues --- 0.28209 0.31580 0.32425 0.32429 0.33057 Eigenvalues --- 0.36490 0.36492 Eigenvectors required to have negative eigenvalues: R5 R16 R6 R20 R18 1 0.31619 -0.31182 0.23817 0.23816 -0.23367 R21 R25 R7 R22 R19 1 -0.23366 0.16617 0.16615 -0.15795 -0.15795 RFO step: Lambda0=1.873626157D-09 Lambda=-2.72280539D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150478 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62545 -0.00005 0.00000 0.00024 0.00024 2.62569 R2 2.03316 0.00008 0.00000 0.00015 0.00016 2.03331 R3 2.03019 -0.00003 0.00000 -0.00021 -0.00020 2.02998 R4 5.05132 0.00014 0.00000 0.00442 0.00442 5.05574 R5 3.81325 0.00007 0.00000 -0.00050 -0.00049 3.81276 R6 4.64639 -0.00003 0.00000 -0.00595 -0.00595 4.64044 R7 4.51893 -0.00002 0.00000 -0.00299 -0.00299 4.51594 R8 2.62544 -0.00007 0.00000 0.00020 0.00020 2.62564 R9 2.03326 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R10 5.05077 0.00013 0.00000 0.00439 0.00439 5.05516 R11 5.05129 0.00014 0.00000 0.00443 0.00443 5.05572 R12 5.24501 0.00004 0.00000 0.00111 0.00111 5.24612 R13 5.24354 0.00004 0.00000 0.00075 0.00075 5.24428 R14 2.03313 0.00008 0.00000 0.00017 0.00017 2.03331 R15 2.03021 -0.00003 0.00000 -0.00024 -0.00024 2.02997 R16 3.81374 0.00007 0.00000 -0.00091 -0.00090 3.81283 R17 5.05080 0.00013 0.00000 0.00438 0.00438 5.05518 R18 4.64704 -0.00003 0.00000 -0.00636 -0.00637 4.64067 R19 4.52015 -0.00003 0.00000 -0.00416 -0.00416 4.51599 R20 4.64636 -0.00003 0.00000 -0.00593 -0.00594 4.64042 R21 4.64700 -0.00003 0.00000 -0.00635 -0.00636 4.64064 R22 4.52021 -0.00003 0.00000 -0.00418 -0.00418 4.51602 R23 5.24363 0.00004 0.00000 0.00071 0.00071 5.24434 R24 5.24510 0.00004 0.00000 0.00107 0.00107 5.24617 R25 4.51899 -0.00002 0.00000 -0.00301 -0.00302 4.51597 R26 2.62544 -0.00007 0.00000 0.00020 0.00020 2.62564 R27 2.03313 0.00008 0.00000 0.00017 0.00017 2.03331 R28 2.03021 -0.00003 0.00000 -0.00024 -0.00024 2.02997 R29 2.62546 -0.00005 0.00000 0.00024 0.00024 2.62569 R30 2.03326 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R31 2.03316 0.00008 0.00000 0.00015 0.00016 2.03331 R32 2.03019 -0.00003 0.00000 -0.00021 -0.00020 2.02998 A1 2.07504 -0.00003 0.00000 0.00134 0.00135 2.07639 A2 2.07467 0.00005 0.00000 -0.00013 -0.00013 2.07454 A3 1.45910 0.00012 0.00000 0.00314 0.00315 1.46225 A4 2.21989 0.00009 0.00000 0.00342 0.00342 2.22332 A5 1.98622 0.00001 0.00000 0.00003 0.00002 1.98624 A6 2.29314 -0.00012 0.00000 -0.00410 -0.00410 2.28903 A7 1.52615 -0.00010 0.00000 -0.00488 -0.00489 1.52127 A8 1.49581 -0.00008 0.00000 -0.00255 -0.00255 1.49326 A9 1.43619 -0.00005 0.00000 -0.00107 -0.00107 1.43512 A10 2.14236 -0.00004 0.00000 -0.00100 -0.00100 2.14135 A11 0.85170 -0.00002 0.00000 0.00038 0.00038 0.85208 A12 0.86032 -0.00002 0.00000 -0.00035 -0.00035 0.85997 A13 0.76054 0.00002 0.00000 0.00080 0.00080 0.76134 A14 2.10600 -0.00014 0.00000 -0.00276 -0.00277 2.10323 A15 2.06125 0.00006 0.00000 0.00103 0.00103 2.06228 A16 1.68250 -0.00012 0.00000 -0.00315 -0.00315 1.67935 A17 1.86923 -0.00009 0.00000 -0.00304 -0.00304 1.86619 A18 2.06122 0.00006 0.00000 0.00094 0.00094 2.06216 A19 1.68230 -0.00012 0.00000 -0.00316 -0.00316 1.67914 A20 1.86950 -0.00010 0.00000 -0.00325 -0.00326 1.86624 A21 1.90559 0.00005 0.00000 0.00225 0.00225 1.90785 A22 1.90622 0.00005 0.00000 0.00214 0.00215 1.90837 A23 1.51144 0.00006 0.00000 0.00235 0.00236 1.51379 A24 1.51073 0.00006 0.00000 0.00244 0.00244 1.51317 A25 0.93722 -0.00009 0.00000 -0.00160 -0.00160 0.93562 A26 1.03988 -0.00008 0.00000 -0.00146 -0.00146 1.03842 A27 1.03987 -0.00007 0.00000 -0.00137 -0.00137 1.03850 A28 0.95863 -0.00006 0.00000 -0.00122 -0.00122 0.95741 A29 2.07526 -0.00003 0.00000 0.00123 0.00124 2.07650 A30 2.07447 0.00007 0.00000 0.00009 0.00008 2.07456 A31 1.45929 0.00012 0.00000 0.00317 0.00317 1.46246 A32 2.21937 0.00009 0.00000 0.00364 0.00364 2.22301 A33 1.98615 0.00000 0.00000 0.00010 0.00009 1.98624 A34 2.29343 -0.00012 0.00000 -0.00418 -0.00418 2.28925 A35 1.52563 -0.00010 0.00000 -0.00476 -0.00476 1.52087 A36 1.49675 -0.00009 0.00000 -0.00287 -0.00287 1.49387 A37 1.43737 -0.00007 0.00000 -0.00173 -0.00173 1.43564 A38 2.14280 -0.00005 0.00000 -0.00136 -0.00136 2.14144 A39 0.85176 -0.00002 0.00000 0.00038 0.00038 0.85214 A40 0.86024 -0.00001 0.00000 -0.00022 -0.00022 0.86002 A41 0.76037 0.00002 0.00000 0.00095 0.00095 0.76131 A42 0.85177 -0.00002 0.00000 0.00038 0.00038 0.85215 A43 0.86024 -0.00001 0.00000 -0.00022 -0.00022 0.86002 A44 1.45930 0.00012 0.00000 0.00316 0.00316 1.46246 A45 2.29346 -0.00012 0.00000 -0.00419 -0.00419 2.28927 A46 0.76037 0.00002 0.00000 0.00095 0.00095 0.76131 A47 2.21939 0.00009 0.00000 0.00363 0.00363 2.22302 A48 1.52565 -0.00010 0.00000 -0.00476 -0.00477 1.52088 A49 1.43734 -0.00007 0.00000 -0.00172 -0.00172 1.43562 A50 1.49677 -0.00009 0.00000 -0.00288 -0.00288 1.49389 A51 2.14276 -0.00005 0.00000 -0.00135 -0.00135 2.14142 A52 2.07526 -0.00003 0.00000 0.00123 0.00124 2.07649 A53 2.07448 0.00007 0.00000 0.00009 0.00008 2.07456 A54 1.98615 0.00000 0.00000 0.00010 0.00009 1.98624 A55 0.93721 -0.00009 0.00000 -0.00159 -0.00160 0.93562 A56 1.03985 -0.00007 0.00000 -0.00136 -0.00136 1.03849 A57 1.68228 -0.00012 0.00000 -0.00315 -0.00315 1.67913 A58 1.90628 0.00005 0.00000 0.00213 0.00213 1.90841 A59 1.03986 -0.00008 0.00000 -0.00145 -0.00146 1.03841 A60 1.68249 -0.00012 0.00000 -0.00315 -0.00315 1.67934 A61 1.90565 0.00005 0.00000 0.00223 0.00224 1.90789 A62 0.95861 -0.00006 0.00000 -0.00121 -0.00122 0.95739 A63 1.86921 -0.00009 0.00000 -0.00303 -0.00303 1.86617 A64 1.51079 0.00006 0.00000 0.00242 0.00242 1.51322 A65 1.86947 -0.00010 0.00000 -0.00324 -0.00325 1.86622 A66 1.51150 0.00006 0.00000 0.00233 0.00234 1.51383 A67 2.10600 -0.00014 0.00000 -0.00276 -0.00277 2.10323 A68 2.06123 0.00006 0.00000 0.00094 0.00094 2.06217 A69 2.06125 0.00006 0.00000 0.00103 0.00103 2.06228 A70 0.85171 -0.00002 0.00000 0.00038 0.00038 0.85209 A71 0.86032 -0.00002 0.00000 -0.00035 -0.00035 0.85996 A72 1.45911 0.00012 0.00000 0.00314 0.00314 1.46225 A73 2.29317 -0.00012 0.00000 -0.00411 -0.00411 2.28905 A74 0.76054 0.00002 0.00000 0.00080 0.00080 0.76134 A75 2.21991 0.00009 0.00000 0.00341 0.00342 2.22333 A76 1.52617 -0.00010 0.00000 -0.00489 -0.00489 1.52128 A77 1.43615 -0.00005 0.00000 -0.00106 -0.00106 1.43510 A78 1.49584 -0.00008 0.00000 -0.00256 -0.00256 1.49328 A79 2.14232 -0.00004 0.00000 -0.00099 -0.00099 2.14133 A80 2.07504 -0.00003 0.00000 0.00134 0.00135 2.07639 A81 2.07467 0.00005 0.00000 -0.00013 -0.00013 2.07454 A82 1.98622 0.00001 0.00000 0.00003 0.00002 1.98624 D1 -3.10822 0.00013 0.00000 0.00559 0.00558 -3.10264 D2 -0.32249 0.00009 0.00000 0.00330 0.00330 -0.31919 D3 -2.34302 0.00008 0.00000 0.00226 0.00226 -2.34076 D4 -1.98649 0.00004 0.00000 0.00175 0.00175 -1.98474 D5 0.62396 0.00006 0.00000 0.00334 0.00333 0.62729 D6 -2.87351 0.00002 0.00000 0.00105 0.00105 -2.87245 D7 1.38916 0.00001 0.00000 0.00001 0.00001 1.38916 D8 1.74568 -0.00002 0.00000 -0.00050 -0.00050 1.74519 D9 -0.76487 0.00005 0.00000 0.00324 0.00324 -0.76163 D10 2.02086 0.00001 0.00000 0.00096 0.00096 2.02182 D11 0.00033 0.00000 0.00000 -0.00009 -0.00009 0.00025 D12 0.35686 -0.00003 0.00000 -0.00059 -0.00059 0.35627 D13 -1.17479 0.00002 0.00000 0.00248 0.00247 -1.17232 D14 1.61093 -0.00002 0.00000 0.00020 0.00019 1.61113 D15 -0.40959 -0.00003 0.00000 -0.00085 -0.00085 -0.41044 D16 -0.05306 -0.00006 0.00000 -0.00136 -0.00135 -0.05442 D17 0.39430 0.00002 0.00000 -0.00057 -0.00057 0.39374 D18 0.85304 0.00002 0.00000 -0.00041 -0.00041 0.85263 D19 -0.00064 0.00000 0.00000 0.00017 0.00017 -0.00048 D20 2.14174 0.00003 0.00000 0.00044 0.00044 2.14217 D21 2.54647 0.00004 0.00000 0.00258 0.00257 2.54904 D22 3.00521 0.00005 0.00000 0.00273 0.00273 3.00794 D23 2.15153 0.00002 0.00000 0.00331 0.00330 2.15483 D24 -1.98928 0.00005 0.00000 0.00358 0.00358 -1.98570 D25 3.10028 0.00001 0.00000 -0.00002 -0.00002 3.10026 D26 -2.72417 0.00001 0.00000 0.00014 0.00014 -2.72402 D27 2.70534 -0.00001 0.00000 0.00071 0.00071 2.70605 D28 -1.43547 0.00002 0.00000 0.00099 0.00099 -1.43448 D29 2.07279 -0.00003 0.00000 -0.00114 -0.00114 2.07165 D30 2.53153 -0.00003 0.00000 -0.00099 -0.00099 2.53055 D31 1.67785 -0.00005 0.00000 -0.00041 -0.00041 1.67744 D32 -2.46296 -0.00002 0.00000 -0.00014 -0.00014 -2.46310 D33 3.10886 -0.00013 0.00000 -0.00570 -0.00569 3.10317 D34 -0.62343 -0.00006 0.00000 -0.00311 -0.00311 -0.62654 D35 0.76494 -0.00005 0.00000 -0.00324 -0.00323 0.76171 D36 1.17647 -0.00002 0.00000 -0.00286 -0.00285 1.17362 D37 0.32313 -0.00009 0.00000 -0.00343 -0.00343 0.31970 D38 2.87403 -0.00002 0.00000 -0.00085 -0.00085 2.87318 D39 -2.02078 -0.00001 0.00000 -0.00097 -0.00097 -2.02176 D40 -1.60926 0.00002 0.00000 -0.00059 -0.00059 -1.60985 D41 2.34426 -0.00008 0.00000 -0.00256 -0.00255 2.34171 D42 -1.38803 -0.00001 0.00000 0.00003 0.00003 -1.38799 D43 0.00035 0.00000 0.00000 -0.00009 -0.00009 0.00025 D44 0.41187 0.00003 0.00000 0.00029 0.00029 0.41216 D45 1.98810 -0.00005 0.00000 -0.00214 -0.00214 1.98597 D46 -1.74419 0.00002 0.00000 0.00045 0.00045 -1.74374 D47 -0.35581 0.00003 0.00000 0.00033 0.00032 -0.35549 D48 0.05572 0.00006 0.00000 0.00070 0.00070 0.05642 D49 -2.70476 0.00001 0.00000 -0.00087 -0.00087 -2.70563 D50 -1.67751 0.00004 0.00000 0.00040 0.00040 -1.67711 D51 -0.00064 0.00000 0.00000 0.00017 0.00017 -0.00048 D52 -2.15345 -0.00002 0.00000 -0.00280 -0.00279 -2.15625 D53 1.43617 -0.00002 0.00000 -0.00129 -0.00129 1.43488 D54 2.46341 0.00002 0.00000 -0.00002 -0.00002 2.46339 D55 -2.14290 -0.00003 0.00000 -0.00026 -0.00025 -2.14316 D56 1.98747 -0.00005 0.00000 -0.00322 -0.00321 1.98426 D57 -3.09840 -0.00001 0.00000 -0.00048 -0.00048 -3.09888 D58 -2.07115 0.00002 0.00000 0.00079 0.00079 -2.07036 D59 -0.39428 -0.00002 0.00000 0.00055 0.00056 -0.39373 D60 -2.54710 -0.00004 0.00000 -0.00241 -0.00240 -2.54950 D61 2.72618 -0.00002 0.00000 -0.00066 -0.00067 2.72551 D62 -2.52976 0.00002 0.00000 0.00060 0.00060 -2.52916 D63 -0.85289 -0.00003 0.00000 0.00037 0.00037 -0.85252 D64 -3.00570 -0.00005 0.00000 -0.00259 -0.00259 -3.00829 D65 2.70533 -0.00001 0.00000 0.00072 0.00072 2.70605 D66 1.67784 -0.00005 0.00000 -0.00041 -0.00041 1.67743 D67 -0.00067 0.00000 0.00000 0.00018 0.00018 -0.00049 D68 2.15153 0.00002 0.00000 0.00331 0.00330 2.15483 D69 -1.43550 0.00002 0.00000 0.00099 0.00100 -1.43450 D70 -2.46299 -0.00002 0.00000 -0.00013 -0.00013 -2.46312 D71 2.14169 0.00003 0.00000 0.00045 0.00045 2.14214 D72 -1.98930 0.00005 0.00000 0.00359 0.00358 -1.98572 D73 3.10028 0.00001 0.00000 -0.00002 -0.00002 3.10026 D74 2.07280 -0.00003 0.00000 -0.00114 -0.00115 2.07165 D75 0.39429 0.00002 0.00000 -0.00056 -0.00056 0.39373 D76 2.54648 0.00004 0.00000 0.00257 0.00257 2.54905 D77 -2.72416 0.00001 0.00000 0.00014 0.00014 -2.72402 D78 2.53153 -0.00003 0.00000 -0.00099 -0.00099 2.53055 D79 0.85303 0.00002 0.00000 -0.00040 -0.00040 0.85262 D80 3.00522 0.00005 0.00000 0.00273 0.00273 3.00794 D81 0.90420 -0.00002 0.00000 -0.00103 -0.00103 0.90316 D82 -0.39430 -0.00002 0.00000 0.00056 0.00056 -0.39374 D83 -0.85290 -0.00003 0.00000 0.00038 0.00038 -0.85253 D84 -0.00067 0.00000 0.00000 0.00018 0.00018 -0.00049 D85 -2.14295 -0.00003 0.00000 -0.00024 -0.00024 -2.14319 D86 -2.54709 -0.00004 0.00000 -0.00241 -0.00241 -2.54949 D87 -3.00570 -0.00005 0.00000 -0.00259 -0.00259 -3.00829 D88 -2.15346 -0.00002 0.00000 -0.00279 -0.00279 -2.15625 D89 1.98744 -0.00005 0.00000 -0.00321 -0.00321 1.98424 D90 -3.09840 -0.00001 0.00000 -0.00048 -0.00048 -3.09888 D91 2.72618 -0.00002 0.00000 -0.00066 -0.00067 2.72551 D92 -2.70477 0.00001 0.00000 -0.00086 -0.00087 -2.70564 D93 1.43614 -0.00002 0.00000 -0.00128 -0.00128 1.43485 D94 -2.07115 0.00002 0.00000 0.00079 0.00079 -2.07036 D95 -2.52976 0.00002 0.00000 0.00060 0.00060 -2.52916 D96 -1.67752 0.00004 0.00000 0.00040 0.00040 -1.67712 D97 2.46339 0.00002 0.00000 -0.00002 -0.00001 2.46337 D98 2.02799 0.00005 0.00000 0.00166 0.00166 2.02965 D99 -2.02800 -0.00005 0.00000 -0.00166 -0.00166 -2.02966 D100 -0.90418 0.00002 0.00000 0.00103 0.00103 -0.90315 D101 0.00033 0.00000 0.00000 -0.00009 -0.00009 0.00025 D102 -0.35582 0.00003 0.00000 0.00033 0.00033 -0.35550 D103 0.76491 -0.00005 0.00000 -0.00322 -0.00322 0.76169 D104 -2.02086 -0.00001 0.00000 -0.00095 -0.00095 -2.02181 D105 0.41186 0.00003 0.00000 0.00029 0.00030 0.41215 D106 0.05570 0.00006 0.00000 0.00071 0.00071 0.05641 D107 1.17643 -0.00002 0.00000 -0.00284 -0.00284 1.17360 D108 -1.60933 0.00002 0.00000 -0.00057 -0.00057 -1.60990 D109 2.34429 -0.00008 0.00000 -0.00257 -0.00256 2.34173 D110 1.98813 -0.00005 0.00000 -0.00215 -0.00215 1.98599 D111 3.10886 -0.00013 0.00000 -0.00570 -0.00569 3.10317 D112 0.32310 -0.00009 0.00000 -0.00343 -0.00343 0.31968 D113 -1.38801 -0.00001 0.00000 0.00003 0.00003 -1.38798 D114 -1.74417 0.00002 0.00000 0.00044 0.00044 -1.74373 D115 -0.62344 -0.00006 0.00000 -0.00311 -0.00310 -0.62654 D116 2.87399 -0.00002 0.00000 -0.00084 -0.00084 2.87315 D117 0.00035 0.00000 0.00000 -0.00009 -0.00009 0.00025 D118 -0.40957 -0.00003 0.00000 -0.00086 -0.00086 -0.41043 D119 -2.34305 0.00008 0.00000 0.00227 0.00227 -2.34078 D120 1.38914 0.00001 0.00000 0.00001 0.00001 1.38915 D121 0.35687 -0.00003 0.00000 -0.00060 -0.00059 0.35628 D122 -0.05305 -0.00006 0.00000 -0.00136 -0.00136 -0.05441 D123 -1.98652 0.00005 0.00000 0.00176 0.00176 -1.98476 D124 1.74566 -0.00002 0.00000 -0.00049 -0.00049 1.74518 D125 -0.76483 0.00005 0.00000 0.00323 0.00322 -0.76161 D126 -1.17475 0.00002 0.00000 0.00246 0.00246 -1.17229 D127 -3.10822 0.00013 0.00000 0.00559 0.00558 -3.10264 D128 0.62396 0.00006 0.00000 0.00333 0.00333 0.62729 D129 2.02093 0.00001 0.00000 0.00094 0.00094 2.02187 D130 1.61101 -0.00002 0.00000 0.00017 0.00017 1.61118 D131 -0.32246 0.00009 0.00000 0.00330 0.00330 -0.31917 D132 -2.87347 0.00002 0.00000 0.00104 0.00104 -2.87242 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.008809 0.001800 NO RMS Displacement 0.001506 0.001200 NO Predicted change in Energy=-1.361851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981085 1.206398 -0.234868 2 6 0 -1.405659 -0.000127 0.307923 3 6 0 -0.980974 -1.206299 -0.235491 4 1 0 -1.296021 2.125440 0.227642 5 1 0 -1.773959 -0.000474 1.318804 6 1 0 -1.296165 -2.125682 0.226164 7 1 0 -0.849509 -1.278105 -1.299210 8 1 0 -0.850304 1.278964 -1.298626 9 6 0 0.980950 -1.206315 0.235488 10 6 0 1.405666 -0.000148 -0.307916 11 6 0 0.981098 1.206383 0.234868 12 1 0 1.296141 -2.125701 -0.226160 13 1 0 1.774013 -0.000500 -1.318778 14 1 0 1.296063 2.125420 -0.227633 15 1 0 0.850297 1.278953 1.298624 16 1 0 0.849463 -1.278124 1.299205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389456 0.000000 3 C 2.412697 1.389427 0.000000 4 H 1.075983 2.129906 3.378496 0.000000 5 H 2.121105 1.075883 2.121007 2.436918 0.000000 6 H 3.378547 2.129943 1.075981 4.251122 2.436936 7 H 2.706085 2.127301 1.074215 3.756963 3.056296 8 H 1.074221 2.127321 2.706263 1.801300 3.056311 9 C 3.145155 2.675077 2.017664 4.035499 3.196427 10 C 2.675382 2.877986 2.675088 3.479089 3.571587 11 C 2.017626 2.675372 3.145155 2.455603 3.197149 12 H 4.035929 3.478942 2.455736 4.999744 4.040918 13 H 3.197191 3.571621 3.196470 4.041800 4.420967 14 H 2.455617 3.479091 4.035506 2.631763 4.041773 15 H 2.389732 2.776125 3.447251 2.543663 2.919599 16 H 3.446322 2.775156 2.389759 4.163604 2.918067 6 7 8 9 10 6 H 0.000000 7 H 1.801292 0.000000 8 H 3.757045 2.557069 0.000000 9 C 2.455723 2.389777 3.447261 0.000000 10 C 3.478940 2.775185 2.776154 1.389428 0.000000 11 C 4.035921 3.446332 2.389750 2.412699 1.389457 12 H 2.631472 2.544341 4.165231 1.075981 2.129942 13 H 4.040945 2.918138 2.919670 2.121010 1.075883 14 H 4.999744 4.163621 2.543699 3.378496 2.129906 15 H 4.165214 4.022018 3.104473 2.706268 2.127323 16 H 2.544305 3.104555 4.022018 1.074215 2.127303 11 12 13 14 15 11 C 0.000000 12 H 3.378548 0.000000 13 H 2.121108 2.436936 0.000000 14 H 1.075983 4.251122 2.436918 0.000000 15 H 1.074221 3.757048 3.056313 1.801298 0.000000 16 H 2.706089 1.801290 3.056297 3.756967 2.557078 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975691 1.206400 -0.256391 2 6 0 -1.412091 -0.000128 0.276932 3 6 0 -0.975547 -1.206297 -0.257010 4 1 0 -1.300731 2.125440 0.199079 5 1 0 -1.802535 -0.000478 1.279467 6 1 0 -1.300808 -2.125682 0.197602 7 1 0 -0.820718 -1.278103 -1.317580 8 1 0 -0.821546 1.278966 -1.317016 9 6 0 0.975543 -1.206297 0.257006 10 6 0 1.412098 -0.000127 -0.276926 11 6 0 0.975685 1.206401 0.256387 12 1 0 1.300819 -2.125681 -0.197598 13 1 0 1.802589 -0.000476 -1.279443 14 1 0 1.300739 2.125440 -0.199075 15 1 0 0.821519 1.278971 1.317009 16 1 0 0.820693 -1.278107 1.317573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903699 4.0401398 2.4736238 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8216777178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619320101 A.U. after 8 cycles Convg = 0.9483D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195426 -0.000091185 -0.000149625 2 6 0.000163908 -0.000004271 0.000148653 3 6 -0.000215387 0.000090472 -0.000155389 4 1 0.000059284 0.000043451 0.000016889 5 1 -0.000144376 0.000006725 -0.000052594 6 1 0.000069991 -0.000041005 0.000028887 7 1 -0.000090223 -0.000005165 -0.000050119 8 1 -0.000077620 0.000000978 -0.000046114 9 6 0.000215829 0.000090507 0.000155720 10 6 -0.000163811 -0.000004264 -0.000147592 11 6 0.000195847 -0.000091243 0.000149966 12 1 -0.000070439 -0.000041068 -0.000029269 13 1 0.000143002 0.000006724 0.000052088 14 1 -0.000059729 0.000043524 -0.000017270 15 1 0.000078284 0.000000600 0.000045879 16 1 0.000090864 -0.000004778 0.000049889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215829 RMS 0.000102519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056254 RMS 0.000015485 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02285 0.00908 0.01740 0.01838 0.01944 Eigenvalues --- 0.02135 0.02395 0.03236 0.03702 0.03911 Eigenvalues --- 0.04006 0.04162 0.04186 0.04491 0.04951 Eigenvalues --- 0.04953 0.05174 0.05280 0.05788 0.05972 Eigenvalues --- 0.06120 0.06827 0.06849 0.09640 0.10130 Eigenvalues --- 0.10277 0.10564 0.11426 0.24817 0.24865 Eigenvalues --- 0.25020 0.25897 0.26959 0.27539 0.27759 Eigenvalues --- 0.28218 0.31574 0.32406 0.32439 0.33060 Eigenvalues --- 0.36490 0.36492 Eigenvectors required to have negative eigenvalues: R5 R16 R6 R20 R18 1 0.31439 -0.31379 0.23704 0.23703 -0.23446 R21 R25 R7 R22 R19 1 -0.23446 0.16512 0.16511 -0.15866 -0.15866 RFO step: Lambda0=8.342326101D-10 Lambda=-2.85383444D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040030 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62569 -0.00002 0.00000 -0.00022 -0.00022 2.62547 R2 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R3 2.02998 0.00000 0.00000 0.00001 0.00001 2.03000 R4 5.05574 0.00001 0.00000 0.00270 0.00270 5.05844 R5 3.81276 0.00004 0.00000 0.00421 0.00421 3.81697 R6 4.64044 0.00001 0.00000 0.00235 0.00235 4.64279 R7 4.51594 0.00005 0.00000 0.00328 0.00328 4.51922 R8 2.62564 -0.00002 0.00000 -0.00021 -0.00021 2.62543 R9 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03312 R10 5.05516 0.00001 0.00000 0.00274 0.00274 5.05791 R11 5.05572 0.00001 0.00000 0.00270 0.00270 5.05842 R12 5.24612 0.00002 0.00000 0.00193 0.00193 5.24805 R13 5.24428 0.00002 0.00000 0.00211 0.00211 5.24639 R14 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R15 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R16 3.81283 0.00004 0.00000 0.00415 0.00415 3.81698 R17 5.05518 0.00001 0.00000 0.00274 0.00274 5.05792 R18 4.64067 0.00001 0.00000 0.00222 0.00222 4.64289 R19 4.51599 0.00006 0.00000 0.00322 0.00322 4.51921 R20 4.64042 0.00001 0.00000 0.00235 0.00235 4.64277 R21 4.64064 0.00001 0.00000 0.00223 0.00223 4.64287 R22 4.51602 0.00006 0.00000 0.00321 0.00321 4.51924 R23 5.24434 0.00002 0.00000 0.00210 0.00210 5.24644 R24 5.24617 0.00002 0.00000 0.00192 0.00192 5.24809 R25 4.51597 0.00005 0.00000 0.00328 0.00328 4.51925 R26 2.62564 -0.00002 0.00000 -0.00021 -0.00021 2.62543 R27 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R28 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R29 2.62569 -0.00002 0.00000 -0.00022 -0.00022 2.62548 R30 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03312 R31 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R32 2.02998 0.00000 0.00000 0.00001 0.00001 2.03000 A1 2.07639 0.00000 0.00000 0.00046 0.00046 2.07685 A2 2.07454 0.00000 0.00000 0.00021 0.00021 2.07474 A3 1.46225 0.00001 0.00000 -0.00003 -0.00003 1.46222 A4 2.22332 0.00000 0.00000 -0.00055 -0.00055 2.22276 A5 1.98624 0.00000 0.00000 0.00022 0.00022 1.98646 A6 2.28903 -0.00002 0.00000 -0.00119 -0.00119 2.28784 A7 1.52127 -0.00002 0.00000 -0.00089 -0.00089 1.52038 A8 1.49326 -0.00001 0.00000 -0.00049 -0.00049 1.49277 A9 1.43512 0.00001 0.00000 -0.00006 -0.00006 1.43506 A10 2.14135 0.00000 0.00000 -0.00061 -0.00061 2.14074 A11 0.85208 0.00000 0.00000 -0.00040 -0.00040 0.85168 A12 0.85997 -0.00001 0.00000 -0.00055 -0.00055 0.85942 A13 0.76134 0.00000 0.00000 -0.00042 -0.00042 0.76092 A14 2.10323 -0.00001 0.00000 0.00002 0.00001 2.10324 A15 2.06228 0.00001 0.00000 0.00021 0.00021 2.06249 A16 1.67935 -0.00001 0.00000 0.00003 0.00003 1.67938 A17 1.86619 -0.00001 0.00000 0.00006 0.00006 1.86624 A18 2.06216 0.00001 0.00000 0.00023 0.00023 2.06239 A19 1.67914 0.00000 0.00000 0.00004 0.00004 1.67918 A20 1.86624 0.00000 0.00000 0.00004 0.00004 1.86628 A21 1.90785 0.00001 0.00000 0.00043 0.00043 1.90828 A22 1.90837 0.00001 0.00000 0.00036 0.00036 1.90873 A23 1.51379 0.00002 0.00000 0.00053 0.00053 1.51432 A24 1.51317 0.00002 0.00000 0.00061 0.00061 1.51378 A25 0.93562 -0.00001 0.00000 -0.00062 -0.00062 0.93500 A26 1.03842 -0.00002 0.00000 -0.00064 -0.00064 1.03778 A27 1.03850 -0.00002 0.00000 -0.00065 -0.00065 1.03785 A28 0.95741 -0.00002 0.00000 -0.00058 -0.00058 0.95682 A29 2.07650 0.00000 0.00000 0.00043 0.00043 2.07693 A30 2.07456 0.00000 0.00000 0.00019 0.00019 2.07475 A31 1.46246 0.00000 0.00000 -0.00004 -0.00004 1.46241 A32 2.22301 0.00000 0.00000 -0.00049 -0.00049 2.22252 A33 1.98624 0.00000 0.00000 0.00025 0.00025 1.98649 A34 2.28925 -0.00003 0.00000 -0.00124 -0.00124 2.28801 A35 1.52087 -0.00002 0.00000 -0.00086 -0.00086 1.52001 A36 1.49387 -0.00001 0.00000 -0.00060 -0.00060 1.49328 A37 1.43564 0.00001 0.00000 -0.00013 -0.00013 1.43551 A38 2.14144 0.00000 0.00000 -0.00061 -0.00061 2.14083 A39 0.85214 0.00000 0.00000 -0.00040 -0.00040 0.85174 A40 0.86002 -0.00001 0.00000 -0.00055 -0.00055 0.85947 A41 0.76131 0.00000 0.00000 -0.00040 -0.00040 0.76091 A42 0.85215 0.00000 0.00000 -0.00040 -0.00040 0.85175 A43 0.86002 -0.00001 0.00000 -0.00055 -0.00055 0.85947 A44 1.46246 0.00000 0.00000 -0.00004 -0.00004 1.46242 A45 2.28927 -0.00003 0.00000 -0.00125 -0.00125 2.28803 A46 0.76131 0.00000 0.00000 -0.00040 -0.00040 0.76092 A47 2.22302 0.00000 0.00000 -0.00050 -0.00050 2.22253 A48 1.52088 -0.00002 0.00000 -0.00086 -0.00086 1.52002 A49 1.43562 0.00001 0.00000 -0.00012 -0.00012 1.43549 A50 1.49389 -0.00001 0.00000 -0.00060 -0.00060 1.49329 A51 2.14142 0.00000 0.00000 -0.00061 -0.00061 2.14081 A52 2.07649 0.00000 0.00000 0.00043 0.00043 2.07693 A53 2.07456 0.00000 0.00000 0.00019 0.00019 2.07475 A54 1.98624 0.00000 0.00000 0.00025 0.00025 1.98649 A55 0.93562 -0.00001 0.00000 -0.00062 -0.00062 0.93500 A56 1.03849 -0.00002 0.00000 -0.00065 -0.00065 1.03784 A57 1.67913 0.00000 0.00000 0.00004 0.00004 1.67917 A58 1.90841 0.00001 0.00000 0.00036 0.00036 1.90876 A59 1.03841 -0.00002 0.00000 -0.00063 -0.00063 1.03777 A60 1.67934 -0.00001 0.00000 0.00003 0.00003 1.67937 A61 1.90789 0.00001 0.00000 0.00043 0.00043 1.90831 A62 0.95739 -0.00002 0.00000 -0.00058 -0.00058 0.95681 A63 1.86617 -0.00001 0.00000 0.00006 0.00006 1.86623 A64 1.51322 0.00002 0.00000 0.00060 0.00060 1.51382 A65 1.86622 0.00000 0.00000 0.00004 0.00004 1.86627 A66 1.51383 0.00001 0.00000 0.00052 0.00052 1.51436 A67 2.10323 -0.00001 0.00000 0.00002 0.00001 2.10324 A68 2.06217 0.00001 0.00000 0.00023 0.00023 2.06240 A69 2.06228 0.00001 0.00000 0.00021 0.00021 2.06249 A70 0.85209 0.00000 0.00000 -0.00040 -0.00040 0.85168 A71 0.85996 -0.00001 0.00000 -0.00055 -0.00055 0.85942 A72 1.46225 0.00001 0.00000 -0.00003 -0.00003 1.46222 A73 2.28905 -0.00002 0.00000 -0.00120 -0.00119 2.28786 A74 0.76134 0.00000 0.00000 -0.00042 -0.00042 0.76092 A75 2.22333 0.00000 0.00000 -0.00055 -0.00055 2.22277 A76 1.52128 -0.00002 0.00000 -0.00089 -0.00089 1.52039 A77 1.43510 0.00001 0.00000 -0.00005 -0.00005 1.43504 A78 1.49328 -0.00001 0.00000 -0.00050 -0.00050 1.49278 A79 2.14133 0.00000 0.00000 -0.00061 -0.00061 2.14072 A80 2.07639 0.00000 0.00000 0.00046 0.00046 2.07685 A81 2.07454 0.00000 0.00000 0.00021 0.00021 2.07475 A82 1.98624 0.00000 0.00000 0.00022 0.00022 1.98646 D1 -3.10264 0.00001 0.00000 0.00039 0.00039 -3.10225 D2 -0.31919 0.00004 0.00000 0.00186 0.00186 -0.31733 D3 -2.34076 0.00002 0.00000 0.00125 0.00125 -2.33951 D4 -1.98474 0.00002 0.00000 0.00103 0.00103 -1.98370 D5 0.62729 -0.00001 0.00000 -0.00129 -0.00129 0.62599 D6 -2.87245 0.00003 0.00000 0.00018 0.00018 -2.87228 D7 1.38916 0.00001 0.00000 -0.00044 -0.00044 1.38873 D8 1.74519 0.00000 0.00000 -0.00065 -0.00065 1.74454 D9 -0.76163 -0.00002 0.00000 -0.00089 -0.00089 -0.76252 D10 2.02182 0.00002 0.00000 0.00058 0.00058 2.02240 D11 0.00025 0.00000 0.00000 -0.00003 -0.00003 0.00021 D12 0.35627 0.00000 0.00000 -0.00025 -0.00025 0.35602 D13 -1.17232 -0.00002 0.00000 -0.00099 -0.00099 -1.17331 D14 1.61113 0.00001 0.00000 0.00048 0.00048 1.61161 D15 -0.41044 -0.00001 0.00000 -0.00013 -0.00013 -0.41058 D16 -0.05442 -0.00001 0.00000 -0.00035 -0.00035 -0.05477 D17 0.39374 0.00001 0.00000 0.00032 0.00032 0.39405 D18 0.85263 0.00001 0.00000 0.00030 0.00030 0.85293 D19 -0.00048 0.00000 0.00000 0.00006 0.00006 -0.00041 D20 2.14217 0.00002 0.00000 0.00047 0.00047 2.14264 D21 2.54904 0.00001 0.00000 0.00040 0.00040 2.54944 D22 3.00794 0.00001 0.00000 0.00038 0.00038 3.00832 D23 2.15483 0.00000 0.00000 0.00014 0.00014 2.15497 D24 -1.98570 0.00001 0.00000 0.00055 0.00055 -1.98515 D25 3.10026 0.00000 0.00000 -0.00015 -0.00015 3.10011 D26 -2.72402 0.00000 0.00000 -0.00016 -0.00016 -2.72419 D27 2.70605 -0.00001 0.00000 -0.00041 -0.00041 2.70565 D28 -1.43448 0.00001 0.00000 0.00000 0.00000 -1.43448 D29 2.07165 0.00000 0.00000 -0.00002 -0.00002 2.07163 D30 2.53055 0.00000 0.00000 -0.00003 -0.00003 2.53051 D31 1.67744 -0.00001 0.00000 -0.00028 -0.00028 1.67716 D32 -2.46310 0.00000 0.00000 0.00013 0.00013 -2.46297 D33 3.10317 -0.00001 0.00000 -0.00048 -0.00048 3.10269 D34 -0.62654 0.00001 0.00000 0.00121 0.00121 -0.62533 D35 0.76171 0.00002 0.00000 0.00089 0.00089 0.76260 D36 1.17362 0.00002 0.00000 0.00083 0.00083 1.17445 D37 0.31970 -0.00005 0.00000 -0.00194 -0.00194 0.31776 D38 2.87318 -0.00003 0.00000 -0.00026 -0.00026 2.87292 D39 -2.02176 -0.00002 0.00000 -0.00058 -0.00058 -2.02234 D40 -1.60985 -0.00001 0.00000 -0.00064 -0.00064 -1.61049 D41 2.34171 -0.00003 0.00000 -0.00139 -0.00139 2.34032 D42 -1.38799 -0.00001 0.00000 0.00029 0.00029 -1.38770 D43 0.00025 0.00000 0.00000 -0.00003 -0.00003 0.00022 D44 0.41216 0.00001 0.00000 -0.00009 -0.00009 0.41207 D45 1.98597 -0.00003 0.00000 -0.00121 -0.00121 1.98476 D46 -1.74374 -0.00001 0.00000 0.00048 0.00048 -1.74326 D47 -0.35549 0.00000 0.00000 0.00015 0.00015 -0.35534 D48 0.05642 0.00001 0.00000 0.00010 0.00010 0.05652 D49 -2.70563 0.00001 0.00000 0.00034 0.00034 -2.70528 D50 -1.67711 0.00001 0.00000 0.00025 0.00025 -1.67686 D51 -0.00048 0.00000 0.00000 0.00006 0.00006 -0.00041 D52 -2.15625 0.00000 0.00000 0.00005 0.00005 -2.15619 D53 1.43488 0.00000 0.00000 -0.00006 -0.00006 1.43482 D54 2.46339 0.00000 0.00000 -0.00015 -0.00015 2.46324 D55 -2.14316 -0.00001 0.00000 -0.00034 -0.00034 -2.14350 D56 1.98426 -0.00001 0.00000 -0.00035 -0.00035 1.98391 D57 -3.09888 0.00000 0.00000 -0.00004 -0.00004 -3.09891 D58 -2.07036 0.00000 0.00000 -0.00013 -0.00013 -2.07049 D59 -0.39373 -0.00001 0.00000 -0.00032 -0.00032 -0.39404 D60 -2.54950 -0.00001 0.00000 -0.00032 -0.00032 -2.54982 D61 2.72551 0.00000 0.00000 -0.00003 -0.00003 2.72548 D62 -2.52916 0.00000 0.00000 -0.00012 -0.00012 -2.52928 D63 -0.85252 -0.00001 0.00000 -0.00031 -0.00031 -0.85283 D64 -3.00829 -0.00001 0.00000 -0.00032 -0.00032 -3.00861 D65 2.70605 -0.00001 0.00000 -0.00041 -0.00041 2.70564 D66 1.67743 -0.00001 0.00000 -0.00028 -0.00028 1.67716 D67 -0.00049 0.00000 0.00000 0.00006 0.00006 -0.00043 D68 2.15483 0.00000 0.00000 0.00014 0.00014 2.15497 D69 -1.43450 0.00001 0.00000 0.00000 0.00000 -1.43450 D70 -2.46312 0.00000 0.00000 0.00013 0.00013 -2.46298 D71 2.14214 0.00002 0.00000 0.00047 0.00047 2.14262 D72 -1.98572 0.00001 0.00000 0.00055 0.00055 -1.98517 D73 3.10026 0.00000 0.00000 -0.00015 -0.00015 3.10011 D74 2.07165 0.00000 0.00000 -0.00002 -0.00002 2.07163 D75 0.39373 0.00001 0.00000 0.00032 0.00032 0.39405 D76 2.54905 0.00001 0.00000 0.00040 0.00040 2.54944 D77 -2.72402 0.00000 0.00000 -0.00016 -0.00016 -2.72419 D78 2.53055 0.00000 0.00000 -0.00003 -0.00003 2.53051 D79 0.85262 0.00001 0.00000 0.00030 0.00030 0.85293 D80 3.00794 0.00001 0.00000 0.00038 0.00038 3.00833 D81 0.90316 -0.00001 0.00000 0.00026 0.00026 0.90342 D82 -0.39374 -0.00001 0.00000 -0.00032 -0.00032 -0.39405 D83 -0.85253 -0.00001 0.00000 -0.00031 -0.00031 -0.85284 D84 -0.00049 0.00000 0.00000 0.00006 0.00006 -0.00043 D85 -2.14319 -0.00001 0.00000 -0.00034 -0.00034 -2.14352 D86 -2.54949 -0.00001 0.00000 -0.00032 -0.00032 -2.54982 D87 -3.00829 -0.00001 0.00000 -0.00032 -0.00032 -3.00860 D88 -2.15625 0.00000 0.00000 0.00006 0.00006 -2.15619 D89 1.98424 -0.00001 0.00000 -0.00034 -0.00034 1.98390 D90 -3.09888 0.00000 0.00000 -0.00003 -0.00003 -3.09891 D91 2.72551 0.00000 0.00000 -0.00003 -0.00003 2.72548 D92 -2.70564 0.00001 0.00000 0.00034 0.00034 -2.70529 D93 1.43485 0.00000 0.00000 -0.00005 -0.00005 1.43480 D94 -2.07036 0.00000 0.00000 -0.00013 -0.00013 -2.07049 D95 -2.52916 0.00000 0.00000 -0.00012 -0.00012 -2.52928 D96 -1.67712 0.00001 0.00000 0.00025 0.00025 -1.67687 D97 2.46337 0.00000 0.00000 -0.00015 -0.00015 2.46322 D98 2.02965 0.00001 0.00000 0.00003 0.00003 2.02968 D99 -2.02966 -0.00001 0.00000 -0.00003 -0.00003 -2.02968 D100 -0.90315 0.00001 0.00000 -0.00026 -0.00026 -0.90342 D101 0.00025 0.00000 0.00000 -0.00003 -0.00003 0.00021 D102 -0.35550 0.00000 0.00000 0.00015 0.00015 -0.35534 D103 0.76169 0.00002 0.00000 0.00089 0.00089 0.76258 D104 -2.02181 -0.00002 0.00000 -0.00058 -0.00058 -2.02238 D105 0.41215 0.00001 0.00000 -0.00009 -0.00009 0.41207 D106 0.05641 0.00001 0.00000 0.00010 0.00010 0.05651 D107 1.17360 0.00002 0.00000 0.00083 0.00083 1.17443 D108 -1.60990 -0.00001 0.00000 -0.00063 -0.00063 -1.61053 D109 2.34173 -0.00003 0.00000 -0.00140 -0.00140 2.34033 D110 1.98599 -0.00003 0.00000 -0.00121 -0.00121 1.98477 D111 3.10317 -0.00001 0.00000 -0.00048 -0.00048 3.10270 D112 0.31968 -0.00005 0.00000 -0.00194 -0.00194 0.31774 D113 -1.38798 -0.00001 0.00000 0.00029 0.00029 -1.38769 D114 -1.74373 -0.00001 0.00000 0.00047 0.00047 -1.74325 D115 -0.62654 0.00001 0.00000 0.00121 0.00121 -0.62533 D116 2.87315 -0.00003 0.00000 -0.00026 -0.00026 2.87289 D117 0.00025 0.00000 0.00000 -0.00003 -0.00003 0.00022 D118 -0.41043 -0.00001 0.00000 -0.00013 -0.00013 -0.41057 D119 -2.34078 0.00002 0.00000 0.00125 0.00125 -2.33953 D120 1.38915 0.00001 0.00000 -0.00043 -0.00043 1.38872 D121 0.35628 0.00000 0.00000 -0.00025 -0.00025 0.35603 D122 -0.05441 -0.00001 0.00000 -0.00035 -0.00035 -0.05476 D123 -1.98476 0.00002 0.00000 0.00104 0.00104 -1.98372 D124 1.74518 0.00001 0.00000 -0.00065 -0.00065 1.74453 D125 -0.76161 -0.00002 0.00000 -0.00089 -0.00089 -0.76250 D126 -1.17229 -0.00002 0.00000 -0.00100 -0.00100 -1.17329 D127 -3.10264 0.00001 0.00000 0.00039 0.00039 -3.10225 D128 0.62729 -0.00001 0.00000 -0.00130 -0.00130 0.62599 D129 2.02187 0.00002 0.00000 0.00057 0.00057 2.02244 D130 1.61118 0.00001 0.00000 0.00047 0.00047 1.61165 D131 -0.31917 0.00004 0.00000 0.00186 0.00186 -0.31731 D132 -2.87242 0.00003 0.00000 0.00017 0.00017 -2.87225 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002048 0.001800 NO RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-1.426598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982167 1.206298 -0.235134 2 6 0 -1.406243 -0.000114 0.308004 3 6 0 -0.982057 -1.206213 -0.235678 4 1 0 -1.296171 2.125604 0.227497 5 1 0 -1.775017 -0.000414 1.318707 6 1 0 -1.296264 -2.125812 0.226224 7 1 0 -0.850350 -1.277928 -1.299379 8 1 0 -0.851061 1.278693 -1.298870 9 6 0 0.982033 -1.206229 0.235676 10 6 0 1.406248 -0.000135 -0.307996 11 6 0 0.982181 1.206283 0.235135 12 1 0 1.296238 -2.125832 -0.226220 13 1 0 1.775064 -0.000440 -1.318684 14 1 0 1.296211 2.125584 -0.227488 15 1 0 0.851058 1.278682 1.298869 16 1 0 0.850307 -1.277946 1.299375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389341 0.000000 3 C 2.412511 1.389316 0.000000 4 H 1.075987 2.130087 3.378491 0.000000 5 H 2.121129 1.075879 2.121049 2.437208 0.000000 6 H 3.378530 2.130112 1.075984 4.251416 2.437220 7 H 2.705803 2.127323 1.074220 3.756878 3.056374 8 H 1.074228 2.127350 2.705974 1.801438 3.056390 9 C 3.146432 2.676529 2.019858 4.036259 3.198167 10 C 2.676811 2.879161 2.676538 3.479740 3.573040 11 C 2.019855 2.676803 3.146432 2.456846 3.198810 12 H 4.036620 3.479580 2.456912 5.000114 4.041882 13 H 3.198847 3.573070 3.198204 4.042675 4.422545 14 H 2.456858 3.479741 4.036266 2.632005 4.042651 15 H 2.391468 2.777146 3.448166 2.544740 2.921087 16 H 3.447339 2.776273 2.391462 4.164185 2.919724 6 7 8 9 10 6 H 0.000000 7 H 1.801447 0.000000 8 H 3.756963 2.556621 0.000000 9 C 2.456901 2.391477 3.448174 0.000000 10 C 3.479578 2.776298 2.777171 1.389317 0.000000 11 C 4.036613 3.447347 2.391483 2.412512 1.389342 12 H 2.631686 2.545280 4.165605 1.075984 2.130111 13 H 4.041906 2.919785 2.921148 2.121052 1.075879 14 H 5.000114 4.164200 2.544771 3.378491 2.130087 15 H 4.165589 4.022677 3.105714 2.705978 2.127352 16 H 2.545249 3.105761 4.022678 1.074221 2.127326 11 12 13 14 15 11 C 0.000000 12 H 3.378530 0.000000 13 H 2.121131 2.437220 0.000000 14 H 1.075987 4.251415 2.437209 0.000000 15 H 1.074228 3.756966 3.056391 1.801436 0.000000 16 H 2.705807 1.801445 3.056376 3.756881 2.556628 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976830 1.206300 -0.256442 2 6 0 -1.412609 -0.000114 0.277345 3 6 0 -0.976689 -1.206211 -0.256982 4 1 0 -1.300828 2.125604 0.199250 5 1 0 -1.803278 -0.000417 1.279789 6 1 0 -1.300861 -2.125812 0.197978 7 1 0 -0.821878 -1.277925 -1.317566 8 1 0 -0.822620 1.278696 -1.317075 9 6 0 0.976685 -1.206211 0.256978 10 6 0 1.412615 -0.000114 -0.277340 11 6 0 0.976825 1.206301 0.256439 12 1 0 1.300869 -2.125811 -0.197974 13 1 0 1.803325 -0.000417 -1.279768 14 1 0 1.300836 2.125604 -0.199246 15 1 0 0.822597 1.278699 1.317069 16 1 0 0.821856 -1.277928 1.317560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904697 4.0348618 2.4718715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7689762175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321954 A.U. after 8 cycles Convg = 0.3850D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038214 -0.000038646 -0.000071400 2 6 0.000182612 0.000000489 0.000103441 3 6 -0.000050780 0.000039231 -0.000073812 4 1 0.000020759 0.000014204 0.000002742 5 1 -0.000092694 0.000005306 -0.000039406 6 1 0.000028102 -0.000013951 0.000010299 7 1 -0.000054216 -0.000001934 -0.000026690 8 1 -0.000041204 -0.000004698 -0.000022143 9 6 0.000051146 0.000039233 0.000074075 10 6 -0.000182454 0.000000508 -0.000102452 11 6 0.000038567 -0.000038676 0.000071665 12 1 -0.000028489 -0.000013990 -0.000010624 13 1 0.000091477 0.000005299 0.000038943 14 1 -0.000021145 0.000014250 -0.000003063 15 1 0.000041767 -0.000005027 0.000021937 16 1 0.000054766 -0.000001597 0.000026488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182612 RMS 0.000057487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027775 RMS 0.000007959 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02285 0.00795 0.01718 0.01741 0.01946 Eigenvalues --- 0.02092 0.02398 0.03239 0.03704 0.03871 Eigenvalues --- 0.04005 0.04162 0.04186 0.04469 0.04950 Eigenvalues --- 0.04952 0.05173 0.05296 0.05784 0.05970 Eigenvalues --- 0.06120 0.06826 0.06846 0.09639 0.10124 Eigenvalues --- 0.10277 0.10562 0.11426 0.24824 0.24871 Eigenvalues --- 0.25028 0.25894 0.26971 0.27552 0.27761 Eigenvalues --- 0.28227 0.31581 0.32412 0.32445 0.33066 Eigenvalues --- 0.36490 0.36492 Eigenvectors required to have negative eigenvalues: R16 R5 R18 R21 R6 1 -0.31555 0.31257 -0.23576 -0.23576 0.23574 R20 R25 R7 R22 R19 1 0.23573 0.16403 0.16401 -0.15968 -0.15968 RFO step: Lambda0=2.877320621D-10 Lambda=-6.12908166D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018399 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62547 -0.00001 0.00000 -0.00014 -0.00014 2.62534 R2 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R3 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R4 5.05844 -0.00001 0.00000 0.00065 0.00065 5.05909 R5 3.81697 0.00001 0.00000 0.00160 0.00160 3.81857 R6 4.64279 0.00000 0.00000 0.00081 0.00081 4.64360 R7 4.51922 0.00002 0.00000 0.00163 0.00163 4.52085 R8 2.62543 -0.00001 0.00000 -0.00012 -0.00012 2.62531 R9 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R10 5.05791 -0.00001 0.00000 0.00070 0.00070 5.05861 R11 5.05842 -0.00001 0.00000 0.00065 0.00065 5.05908 R12 5.24805 0.00000 0.00000 0.00058 0.00058 5.24862 R13 5.24639 0.00000 0.00000 0.00088 0.00088 5.24727 R14 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R15 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R16 3.81698 0.00001 0.00000 0.00155 0.00155 3.81853 R17 5.05792 -0.00001 0.00000 0.00070 0.00070 5.05862 R18 4.64289 0.00000 0.00000 0.00072 0.00072 4.64361 R19 4.51921 0.00003 0.00000 0.00169 0.00169 4.52090 R20 4.64277 0.00000 0.00000 0.00081 0.00081 4.64358 R21 4.64287 0.00000 0.00000 0.00072 0.00072 4.64359 R22 4.51924 0.00003 0.00000 0.00168 0.00168 4.52092 R23 5.24644 0.00000 0.00000 0.00087 0.00087 5.24731 R24 5.24809 0.00000 0.00000 0.00057 0.00057 5.24866 R25 4.51925 0.00002 0.00000 0.00162 0.00162 4.52087 R26 2.62543 -0.00001 0.00000 -0.00012 -0.00012 2.62531 R27 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R28 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R29 2.62548 -0.00001 0.00000 -0.00014 -0.00014 2.62534 R30 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R31 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R32 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 A1 2.07685 0.00000 0.00000 0.00014 0.00014 2.07699 A2 2.07474 0.00000 0.00000 0.00010 0.00010 2.07484 A3 1.46222 0.00000 0.00000 -0.00011 -0.00011 1.46211 A4 2.22276 0.00000 0.00000 -0.00036 -0.00036 2.22240 A5 1.98646 0.00000 0.00000 0.00011 0.00011 1.98657 A6 2.28784 -0.00001 0.00000 -0.00045 -0.00045 2.28739 A7 1.52038 -0.00001 0.00000 -0.00039 -0.00039 1.51999 A8 1.49277 0.00000 0.00000 -0.00019 -0.00019 1.49258 A9 1.43506 0.00001 0.00000 0.00019 0.00019 1.43526 A10 2.14074 0.00001 0.00000 -0.00005 -0.00005 2.14069 A11 0.85168 0.00000 0.00000 -0.00012 -0.00012 0.85156 A12 0.85942 0.00000 0.00000 -0.00019 -0.00019 0.85923 A13 0.76092 0.00000 0.00000 -0.00017 -0.00017 0.76075 A14 2.10324 0.00000 0.00000 -0.00003 -0.00003 2.10321 A15 2.06249 0.00000 0.00000 0.00017 0.00017 2.06266 A16 1.67938 0.00000 0.00000 0.00011 0.00011 1.67949 A17 1.86624 0.00000 0.00000 0.00013 0.00013 1.86638 A18 2.06239 0.00001 0.00000 0.00020 0.00020 2.06260 A19 1.67918 0.00000 0.00000 0.00013 0.00013 1.67931 A20 1.86628 0.00000 0.00000 0.00013 0.00013 1.86640 A21 1.90828 0.00001 0.00000 0.00036 0.00036 1.90864 A22 1.90873 0.00001 0.00000 0.00029 0.00029 1.90902 A23 1.51432 0.00001 0.00000 0.00034 0.00034 1.51466 A24 1.51378 0.00001 0.00000 0.00042 0.00042 1.51420 A25 0.93500 0.00000 0.00000 -0.00019 -0.00019 0.93481 A26 1.03778 0.00000 0.00000 -0.00023 -0.00023 1.03755 A27 1.03785 0.00000 0.00000 -0.00025 -0.00025 1.03760 A28 0.95682 -0.00001 0.00000 -0.00027 -0.00027 0.95656 A29 2.07693 0.00000 0.00000 0.00012 0.00012 2.07705 A30 2.07475 0.00000 0.00000 0.00009 0.00009 2.07484 A31 1.46241 0.00000 0.00000 -0.00013 -0.00013 1.46228 A32 2.22252 0.00000 0.00000 -0.00032 -0.00032 2.22220 A33 1.98649 0.00000 0.00000 0.00009 0.00009 1.98659 A34 2.28801 -0.00001 0.00000 -0.00049 -0.00049 2.28752 A35 1.52001 -0.00001 0.00000 -0.00036 -0.00036 1.51965 A36 1.49328 0.00000 0.00000 -0.00028 -0.00028 1.49300 A37 1.43551 0.00001 0.00000 0.00018 0.00018 1.43569 A38 2.14083 0.00001 0.00000 -0.00002 -0.00002 2.14081 A39 0.85174 0.00000 0.00000 -0.00012 -0.00012 0.85162 A40 0.85947 0.00000 0.00000 -0.00020 -0.00020 0.85927 A41 0.76091 0.00000 0.00000 -0.00017 -0.00017 0.76075 A42 0.85175 0.00000 0.00000 -0.00012 -0.00012 0.85163 A43 0.85947 0.00000 0.00000 -0.00020 -0.00020 0.85927 A44 1.46242 0.00000 0.00000 -0.00013 -0.00013 1.46229 A45 2.28803 -0.00001 0.00000 -0.00049 -0.00049 2.28753 A46 0.76092 0.00000 0.00000 -0.00017 -0.00017 0.76075 A47 2.22253 0.00000 0.00000 -0.00032 -0.00032 2.22221 A48 1.52002 -0.00001 0.00000 -0.00036 -0.00036 1.51966 A49 1.43549 0.00001 0.00000 0.00018 0.00018 1.43567 A50 1.49329 0.00000 0.00000 -0.00028 -0.00028 1.49301 A51 2.14081 0.00001 0.00000 -0.00001 -0.00001 2.14079 A52 2.07693 0.00000 0.00000 0.00013 0.00012 2.07705 A53 2.07475 0.00000 0.00000 0.00009 0.00009 2.07484 A54 1.98649 0.00000 0.00000 0.00010 0.00010 1.98658 A55 0.93500 0.00000 0.00000 -0.00019 -0.00019 0.93480 A56 1.03784 0.00000 0.00000 -0.00025 -0.00025 1.03759 A57 1.67917 0.00000 0.00000 0.00013 0.00013 1.67930 A58 1.90876 0.00001 0.00000 0.00029 0.00029 1.90905 A59 1.03777 0.00000 0.00000 -0.00023 -0.00023 1.03754 A60 1.67937 0.00000 0.00000 0.00012 0.00012 1.67949 A61 1.90831 0.00001 0.00000 0.00035 0.00035 1.90866 A62 0.95681 -0.00001 0.00000 -0.00027 -0.00027 0.95655 A63 1.86623 0.00000 0.00000 0.00014 0.00014 1.86637 A64 1.51382 0.00001 0.00000 0.00042 0.00042 1.51423 A65 1.86627 0.00000 0.00000 0.00013 0.00013 1.86639 A66 1.51436 0.00001 0.00000 0.00033 0.00033 1.51469 A67 2.10324 0.00000 0.00000 -0.00003 -0.00003 2.10321 A68 2.06240 0.00001 0.00000 0.00020 0.00020 2.06260 A69 2.06249 0.00000 0.00000 0.00017 0.00017 2.06266 A70 0.85168 0.00000 0.00000 -0.00012 -0.00012 0.85156 A71 0.85942 0.00000 0.00000 -0.00019 -0.00019 0.85923 A72 1.46222 0.00000 0.00000 -0.00011 -0.00011 1.46211 A73 2.28786 -0.00001 0.00000 -0.00045 -0.00045 2.28740 A74 0.76092 0.00000 0.00000 -0.00017 -0.00017 0.76075 A75 2.22277 0.00000 0.00000 -0.00037 -0.00037 2.22241 A76 1.52039 -0.00001 0.00000 -0.00039 -0.00039 1.52000 A77 1.43504 0.00001 0.00000 0.00020 0.00020 1.43524 A78 1.49278 0.00000 0.00000 -0.00019 -0.00019 1.49259 A79 2.14072 0.00001 0.00000 -0.00005 -0.00005 2.14067 A80 2.07685 0.00000 0.00000 0.00014 0.00014 2.07699 A81 2.07475 0.00000 0.00000 0.00010 0.00010 2.07485 A82 1.98646 0.00000 0.00000 0.00011 0.00011 1.98656 D1 -3.10225 0.00000 0.00000 -0.00001 -0.00001 -3.10226 D2 -0.31733 0.00002 0.00000 0.00110 0.00110 -0.31623 D3 -2.33951 0.00001 0.00000 0.00053 0.00053 -2.33898 D4 -1.98370 0.00001 0.00000 0.00046 0.00046 -1.98324 D5 0.62599 0.00000 0.00000 -0.00068 -0.00068 0.62531 D6 -2.87228 0.00002 0.00000 0.00043 0.00043 -2.87184 D7 1.38873 0.00001 0.00000 -0.00014 -0.00014 1.38859 D8 1.74454 0.00001 0.00000 -0.00021 -0.00021 1.74433 D9 -0.76252 -0.00001 0.00000 -0.00058 -0.00058 -0.76310 D10 2.02240 0.00001 0.00000 0.00054 0.00054 2.02294 D11 0.00021 0.00000 0.00000 -0.00003 -0.00003 0.00019 D12 0.35602 0.00000 0.00000 -0.00010 -0.00010 0.35592 D13 -1.17331 -0.00002 0.00000 -0.00078 -0.00078 -1.17409 D14 1.61161 0.00001 0.00000 0.00033 0.00033 1.61194 D15 -0.41058 -0.00001 0.00000 -0.00024 -0.00024 -0.41081 D16 -0.05477 0.00000 0.00000 -0.00031 -0.00031 -0.05507 D17 0.39405 0.00001 0.00000 0.00024 0.00024 0.39429 D18 0.85293 0.00001 0.00000 0.00025 0.00025 0.85319 D19 -0.00041 0.00000 0.00000 0.00006 0.00006 -0.00036 D20 2.14264 0.00001 0.00000 0.00045 0.00045 2.14309 D21 2.54944 0.00000 0.00000 0.00013 0.00013 2.54957 D22 3.00832 0.00000 0.00000 0.00014 0.00014 3.00846 D23 2.15497 0.00000 0.00000 -0.00006 -0.00006 2.15492 D24 -1.98515 0.00001 0.00000 0.00033 0.00033 -1.98482 D25 3.10011 0.00000 0.00000 -0.00016 -0.00016 3.09995 D26 -2.72419 0.00000 0.00000 -0.00015 -0.00015 -2.72434 D27 2.70565 -0.00001 0.00000 -0.00035 -0.00035 2.70530 D28 -1.43448 0.00000 0.00000 0.00005 0.00005 -1.43444 D29 2.07163 0.00000 0.00000 -0.00007 -0.00007 2.07156 D30 2.53051 0.00000 0.00000 -0.00006 -0.00006 2.53045 D31 1.67716 -0.00001 0.00000 -0.00026 -0.00026 1.67690 D32 -2.46297 0.00000 0.00000 0.00013 0.00013 -2.46283 D33 3.10269 0.00000 0.00000 -0.00006 -0.00006 3.10263 D34 -0.62533 0.00000 0.00000 0.00054 0.00054 -0.62479 D35 0.76260 0.00001 0.00000 0.00057 0.00057 0.76317 D36 1.17445 0.00001 0.00000 0.00064 0.00064 1.17509 D37 0.31776 -0.00002 0.00000 -0.00117 -0.00117 0.31659 D38 2.87292 -0.00002 0.00000 -0.00057 -0.00057 2.87235 D39 -2.02234 -0.00001 0.00000 -0.00054 -0.00054 -2.02288 D40 -1.61049 -0.00001 0.00000 -0.00047 -0.00047 -1.61096 D41 2.34032 -0.00001 0.00000 -0.00066 -0.00066 2.33965 D42 -1.38770 -0.00001 0.00000 -0.00006 -0.00006 -1.38777 D43 0.00022 0.00000 0.00000 -0.00003 -0.00003 0.00019 D44 0.41207 0.00000 0.00000 0.00004 0.00004 0.41211 D45 1.98476 -0.00001 0.00000 -0.00062 -0.00062 1.98413 D46 -1.74326 -0.00001 0.00000 -0.00003 -0.00003 -1.74329 D47 -0.35534 0.00000 0.00000 0.00001 0.00001 -0.35533 D48 0.05652 0.00000 0.00000 0.00008 0.00008 0.05659 D49 -2.70528 0.00001 0.00000 0.00029 0.00029 -2.70499 D50 -1.67686 0.00001 0.00000 0.00021 0.00021 -1.67665 D51 -0.00041 0.00000 0.00000 0.00006 0.00006 -0.00036 D52 -2.15619 0.00000 0.00000 0.00023 0.00023 -2.15596 D53 1.43482 0.00000 0.00000 -0.00008 -0.00008 1.43474 D54 2.46324 0.00000 0.00000 -0.00016 -0.00016 2.46308 D55 -2.14350 -0.00001 0.00000 -0.00032 -0.00032 -2.14382 D56 1.98391 0.00000 0.00000 -0.00014 -0.00014 1.98377 D57 -3.09891 0.00000 0.00000 0.00000 0.00000 -3.09892 D58 -2.07049 0.00000 0.00000 -0.00008 -0.00008 -2.07058 D59 -0.39404 -0.00001 0.00000 -0.00024 -0.00024 -0.39428 D60 -2.54982 0.00000 0.00000 -0.00007 -0.00007 -2.54989 D61 2.72548 0.00000 0.00000 -0.00003 -0.00003 2.72546 D62 -2.52928 0.00000 0.00000 -0.00011 -0.00011 -2.52939 D63 -0.85283 -0.00001 0.00000 -0.00026 -0.00026 -0.85310 D64 -3.00861 0.00000 0.00000 -0.00009 -0.00009 -3.00870 D65 2.70564 -0.00001 0.00000 -0.00035 -0.00035 2.70530 D66 1.67716 -0.00001 0.00000 -0.00026 -0.00026 1.67690 D67 -0.00043 0.00000 0.00000 0.00006 0.00006 -0.00037 D68 2.15497 0.00000 0.00000 -0.00006 -0.00006 2.15492 D69 -1.43450 0.00000 0.00000 0.00005 0.00005 -1.43445 D70 -2.46298 0.00000 0.00000 0.00014 0.00014 -2.46285 D71 2.14262 0.00001 0.00000 0.00045 0.00045 2.14307 D72 -1.98517 0.00001 0.00000 0.00034 0.00034 -1.98483 D73 3.10011 0.00000 0.00000 -0.00016 -0.00016 3.09995 D74 2.07163 0.00000 0.00000 -0.00007 -0.00007 2.07156 D75 0.39405 0.00001 0.00000 0.00024 0.00024 0.39429 D76 2.54944 0.00000 0.00000 0.00013 0.00013 2.54957 D77 -2.72419 0.00000 0.00000 -0.00015 -0.00015 -2.72434 D78 2.53051 0.00000 0.00000 -0.00006 -0.00006 2.53045 D79 0.85293 0.00001 0.00000 0.00025 0.00025 0.85318 D80 3.00833 0.00000 0.00000 0.00014 0.00014 3.00847 D81 0.90342 -0.00001 0.00000 -0.00005 -0.00005 0.90338 D82 -0.39405 -0.00001 0.00000 -0.00024 -0.00024 -0.39429 D83 -0.85284 -0.00001 0.00000 -0.00026 -0.00026 -0.85310 D84 -0.00043 0.00000 0.00000 0.00006 0.00006 -0.00037 D85 -2.14352 -0.00001 0.00000 -0.00032 -0.00032 -2.14384 D86 -2.54982 0.00000 0.00000 -0.00007 -0.00007 -2.54989 D87 -3.00860 0.00000 0.00000 -0.00009 -0.00009 -3.00870 D88 -2.15619 0.00000 0.00000 0.00023 0.00023 -2.15596 D89 1.98390 0.00000 0.00000 -0.00014 -0.00014 1.98375 D90 -3.09891 0.00000 0.00000 0.00000 0.00000 -3.09892 D91 2.72548 0.00000 0.00000 -0.00003 -0.00003 2.72546 D92 -2.70529 0.00001 0.00000 0.00029 0.00029 -2.70500 D93 1.43480 0.00000 0.00000 -0.00008 -0.00008 1.43472 D94 -2.07049 0.00000 0.00000 -0.00008 -0.00008 -2.07058 D95 -2.52928 0.00000 0.00000 -0.00011 -0.00011 -2.52939 D96 -1.67687 0.00001 0.00000 0.00021 0.00021 -1.67666 D97 2.46322 0.00000 0.00000 -0.00016 -0.00016 2.46306 D98 2.02968 0.00000 0.00000 0.00000 0.00000 2.02968 D99 -2.02968 0.00000 0.00000 0.00000 0.00000 -2.02969 D100 -0.90342 0.00001 0.00000 0.00005 0.00005 -0.90337 D101 0.00021 0.00000 0.00000 -0.00003 -0.00003 0.00019 D102 -0.35534 0.00000 0.00000 0.00001 0.00001 -0.35533 D103 0.76258 0.00001 0.00000 0.00057 0.00057 0.76315 D104 -2.02238 -0.00001 0.00000 -0.00053 -0.00053 -2.02292 D105 0.41207 0.00000 0.00000 0.00004 0.00004 0.41211 D106 0.05651 0.00000 0.00000 0.00008 0.00008 0.05659 D107 1.17443 0.00001 0.00000 0.00064 0.00064 1.17507 D108 -1.61053 -0.00001 0.00000 -0.00046 -0.00046 -1.61099 D109 2.34033 -0.00001 0.00000 -0.00066 -0.00066 2.33967 D110 1.98477 -0.00001 0.00000 -0.00063 -0.00063 1.98415 D111 3.10270 0.00000 0.00000 -0.00006 -0.00006 3.10263 D112 0.31774 -0.00002 0.00000 -0.00117 -0.00117 0.31657 D113 -1.38769 -0.00001 0.00000 -0.00007 -0.00007 -1.38776 D114 -1.74325 -0.00001 0.00000 -0.00003 -0.00003 -1.74328 D115 -0.62533 0.00000 0.00000 0.00054 0.00054 -0.62480 D116 2.87289 -0.00002 0.00000 -0.00057 -0.00057 2.87232 D117 0.00022 0.00000 0.00000 -0.00003 -0.00003 0.00019 D118 -0.41057 -0.00001 0.00000 -0.00024 -0.00024 -0.41080 D119 -2.33953 0.00001 0.00000 0.00054 0.00054 -2.33899 D120 1.38872 0.00001 0.00000 -0.00014 -0.00014 1.38858 D121 0.35603 0.00000 0.00000 -0.00010 -0.00010 0.35593 D122 -0.05476 0.00000 0.00000 -0.00031 -0.00031 -0.05507 D123 -1.98372 0.00001 0.00000 0.00047 0.00047 -1.98325 D124 1.74453 0.00001 0.00000 -0.00021 -0.00021 1.74432 D125 -0.76250 -0.00001 0.00000 -0.00058 -0.00058 -0.76308 D126 -1.17329 -0.00002 0.00000 -0.00079 -0.00079 -1.17408 D127 -3.10225 0.00000 0.00000 -0.00001 -0.00001 -3.10226 D128 0.62599 0.00000 0.00000 -0.00068 -0.00068 0.62531 D129 2.02244 0.00001 0.00000 0.00053 0.00053 2.02297 D130 1.61165 0.00001 0.00000 0.00032 0.00032 1.61198 D131 -0.31731 0.00002 0.00000 0.00110 0.00110 -0.31621 D132 -2.87225 0.00002 0.00000 0.00043 0.00043 -2.87182 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001011 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-3.063197D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,11) 2.0199 -DE/DX = 0.0 ! ! R6 R(1,14) 2.4569 -DE/DX = 0.0 ! ! R7 R(1,15) 2.3915 -DE/DX = 0.0 ! ! R8 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6765 -DE/DX = 0.0 ! ! R11 R(2,11) 2.6768 -DE/DX = 0.0 ! ! R12 R(2,15) 2.7771 -DE/DX = 0.0 ! ! R13 R(2,16) 2.7763 -DE/DX = 0.0 ! ! R14 R(3,6) 1.076 -DE/DX = 0.0 ! ! R15 R(3,7) 1.0742 -DE/DX = 0.0 ! ! R16 R(3,9) 2.0199 -DE/DX = 0.0 ! ! R17 R(3,10) 2.6765 -DE/DX = 0.0 ! ! R18 R(3,12) 2.4569 -DE/DX = 0.0 ! ! R19 R(3,16) 2.3915 -DE/DX = 0.0 ! ! R20 R(4,11) 2.4568 -DE/DX = 0.0 ! ! R21 R(6,9) 2.4569 -DE/DX = 0.0 ! ! R22 R(7,9) 2.3915 -DE/DX = 0.0 ! ! R23 R(7,10) 2.7763 -DE/DX = 0.0 ! ! R24 R(8,10) 2.7772 -DE/DX = 0.0 ! ! R25 R(8,11) 2.3915 -DE/DX = 0.0 ! ! R26 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R27 R(9,12) 1.076 -DE/DX = 0.0 ! ! R28 R(9,16) 1.0742 -DE/DX = 0.0 ! ! R29 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R30 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(11,14) 1.076 -DE/DX = 0.0 ! ! R32 R(11,15) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.9947 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.8741 -DE/DX = 0.0 ! ! A3 A(2,1,10) 83.7789 -DE/DX = 0.0 ! ! A4 A(2,1,14) 127.3549 -DE/DX = 0.0 ! ! A5 A(4,1,8) 113.8158 -DE/DX = 0.0 ! ! A6 A(4,1,10) 131.0836 -DE/DX = 0.0 ! ! A7 A(4,1,14) 87.1113 -DE/DX = 0.0 ! ! A8 A(4,1,15) 85.5292 -DE/DX = 0.0 ! ! A9 A(8,1,14) 82.2232 -DE/DX = 0.0 ! ! A10 A(8,1,15) 122.6555 -DE/DX = 0.0 ! ! A11 A(10,1,14) 48.7977 -DE/DX = 0.0 ! ! A12 A(10,1,15) 49.241 -DE/DX = 0.0 ! ! A13 A(14,1,15) 43.5975 -DE/DX = 0.0 ! ! A14 A(1,2,3) 120.507 -DE/DX = 0.0 ! ! A15 A(1,2,5) 118.1717 -DE/DX = 0.0 ! ! A16 A(1,2,9) 96.2212 -DE/DX = 0.0 ! ! A17 A(1,2,16) 106.928 -DE/DX = 0.0 ! ! A18 A(3,2,5) 118.1665 -DE/DX = 0.0 ! ! A19 A(3,2,11) 96.2099 -DE/DX = 0.0 ! ! A20 A(3,2,15) 106.9299 -DE/DX = 0.0 ! ! A21 A(5,2,9) 109.3362 -DE/DX = 0.0 ! ! A22 A(5,2,11) 109.3621 -DE/DX = 0.0 ! ! A23 A(5,2,15) 86.7642 -DE/DX = 0.0 ! ! A24 A(5,2,16) 86.7333 -DE/DX = 0.0 ! ! A25 A(9,2,11) 53.5716 -DE/DX = 0.0 ! ! A26 A(9,2,15) 59.4604 -DE/DX = 0.0 ! ! A27 A(11,2,16) 59.4642 -DE/DX = 0.0 ! ! A28 A(15,2,16) 54.822 -DE/DX = 0.0 ! ! A29 A(2,3,6) 118.9993 -DE/DX = 0.0 ! ! A30 A(2,3,7) 118.8742 -DE/DX = 0.0 ! ! A31 A(2,3,10) 83.79 -DE/DX = 0.0 ! ! A32 A(2,3,12) 127.3408 -DE/DX = 0.0 ! ! A33 A(6,3,7) 113.8176 -DE/DX = 0.0 ! ! A34 A(6,3,10) 131.0934 -DE/DX = 0.0 ! ! A35 A(6,3,12) 87.0903 -DE/DX = 0.0 ! ! A36 A(6,3,16) 85.5585 -DE/DX = 0.0 ! ! A37 A(7,3,12) 82.2489 -DE/DX = 0.0 ! ! A38 A(7,3,16) 122.6603 -DE/DX = 0.0 ! ! A39 A(10,3,12) 48.8012 -DE/DX = 0.0 ! ! A40 A(10,3,16) 49.244 -DE/DX = 0.0 ! ! A41 A(12,3,16) 43.5972 -DE/DX = 0.0 ! ! A42 A(2,9,6) 48.8014 -DE/DX = 0.0 ! ! A43 A(2,9,7) 49.244 -DE/DX = 0.0 ! ! A44 A(2,9,10) 83.7904 -DE/DX = 0.0 ! ! A45 A(2,9,12) 131.0943 -DE/DX = 0.0 ! ! A46 A(6,9,7) 43.5972 -DE/DX = 0.0 ! ! A47 A(6,9,10) 127.3415 -DE/DX = 0.0 ! ! A48 A(6,9,12) 87.0909 -DE/DX = 0.0 ! ! A49 A(6,9,16) 82.2478 -DE/DX = 0.0 ! ! A50 A(7,9,12) 85.5595 -DE/DX = 0.0 ! ! A51 A(7,9,16) 122.6591 -DE/DX = 0.0 ! ! A52 A(10,9,12) 118.9992 -DE/DX = 0.0 ! ! A53 A(10,9,16) 118.8744 -DE/DX = 0.0 ! ! A54 A(12,9,16) 113.8174 -DE/DX = 0.0 ! ! A55 A(1,10,3) 53.5714 -DE/DX = 0.0 ! ! A56 A(1,10,7) 59.4637 -DE/DX = 0.0 ! ! A57 A(1,10,9) 96.2095 -DE/DX = 0.0 ! ! A58 A(1,10,13) 109.364 -DE/DX = 0.0 ! ! A59 A(3,10,8) 59.4599 -DE/DX = 0.0 ! ! A60 A(3,10,11) 96.2208 -DE/DX = 0.0 ! ! A61 A(3,10,13) 109.3381 -DE/DX = 0.0 ! ! A62 A(7,10,8) 54.8213 -DE/DX = 0.0 ! ! A63 A(7,10,11) 106.9272 -DE/DX = 0.0 ! ! A64 A(7,10,13) 86.7354 -DE/DX = 0.0 ! ! A65 A(8,10,9) 106.9291 -DE/DX = 0.0 ! ! A66 A(8,10,13) 86.7663 -DE/DX = 0.0 ! ! A67 A(9,10,11) 120.507 -DE/DX = 0.0 ! ! A68 A(9,10,13) 118.1667 -DE/DX = 0.0 ! ! A69 A(11,10,13) 118.172 -DE/DX = 0.0 ! ! A70 A(2,11,4) 48.7979 -DE/DX = 0.0 ! ! A71 A(2,11,8) 49.241 -DE/DX = 0.0 ! ! A72 A(2,11,10) 83.7792 -DE/DX = 0.0 ! ! A73 A(2,11,14) 131.0845 -DE/DX = 0.0 ! ! A74 A(4,11,8) 43.5975 -DE/DX = 0.0 ! ! A75 A(4,11,10) 127.3556 -DE/DX = 0.0 ! ! A76 A(4,11,14) 87.1119 -DE/DX = 0.0 ! ! A77 A(4,11,15) 82.222 -DE/DX = 0.0 ! ! A78 A(8,11,14) 85.5302 -DE/DX = 0.0 ! ! A79 A(8,11,15) 122.6543 -DE/DX = 0.0 ! ! A80 A(10,11,14) 118.9946 -DE/DX = 0.0 ! ! A81 A(10,11,15) 118.8742 -DE/DX = 0.0 ! ! A82 A(14,11,15) 113.8156 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -177.7457 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -18.1817 -DE/DX = 0.0 ! ! D3 D(4,1,2,9) -134.0442 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) -113.6578 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 35.8667 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -164.5693 -DE/DX = 0.0 ! ! D7 D(8,1,2,9) 79.5682 -DE/DX = 0.0 ! ! D8 D(8,1,2,16) 99.9545 -DE/DX = 0.0 ! ! D9 D(10,1,2,3) -43.6892 -DE/DX = 0.0 ! ! D10 D(10,1,2,5) 115.8748 -DE/DX = 0.0 ! ! D11 D(10,1,2,9) 0.0123 -DE/DX = 0.0 ! ! D12 D(10,1,2,16) 20.3987 -DE/DX = 0.0 ! ! D13 D(14,1,2,3) -67.2257 -DE/DX = 0.0 ! ! D14 D(14,1,2,5) 92.3383 -DE/DX = 0.0 ! ! D15 D(14,1,2,9) -23.5242 -DE/DX = 0.0 ! ! D16 D(14,1,2,16) -3.1379 -DE/DX = 0.0 ! ! D17 D(2,1,10,3) 22.5776 -DE/DX = 0.0 ! ! D18 D(2,1,10,7) 48.8696 -DE/DX = 0.0 ! ! D19 D(2,1,10,9) -0.0237 -DE/DX = 0.0 ! ! D20 D(2,1,10,13) 122.7644 -DE/DX = 0.0 ! ! D21 D(4,1,10,3) 146.0722 -DE/DX = 0.0 ! ! D22 D(4,1,10,7) 172.3642 -DE/DX = 0.0 ! ! D23 D(4,1,10,9) 123.4709 -DE/DX = 0.0 ! ! D24 D(4,1,10,13) -113.7409 -DE/DX = 0.0 ! ! D25 D(14,1,10,3) 177.6234 -DE/DX = 0.0 ! ! D26 D(14,1,10,7) -156.0846 -DE/DX = 0.0 ! ! D27 D(14,1,10,9) 155.0221 -DE/DX = 0.0 ! ! D28 D(14,1,10,13) -82.1898 -DE/DX = 0.0 ! ! D29 D(15,1,10,3) 118.6956 -DE/DX = 0.0 ! ! D30 D(15,1,10,7) 144.9876 -DE/DX = 0.0 ! ! D31 D(15,1,10,9) 96.0943 -DE/DX = 0.0 ! ! D32 D(15,1,10,13) -141.1176 -DE/DX = 0.0 ! ! D33 D(1,2,3,6) 177.7712 -DE/DX = 0.0 ! ! D34 D(1,2,3,7) -35.8287 -DE/DX = 0.0 ! ! D35 D(1,2,3,10) 43.6936 -DE/DX = 0.0 ! ! D36 D(1,2,3,12) 67.291 -DE/DX = 0.0 ! ! D37 D(5,2,3,6) 18.2061 -DE/DX = 0.0 ! ! D38 D(5,2,3,7) 164.6063 -DE/DX = 0.0 ! ! D39 D(5,2,3,10) -115.8714 -DE/DX = 0.0 ! ! D40 D(5,2,3,12) -92.274 -DE/DX = 0.0 ! ! D41 D(11,2,3,6) 134.0903 -DE/DX = 0.0 ! ! D42 D(11,2,3,7) -79.5096 -DE/DX = 0.0 ! ! D43 D(11,2,3,10) 0.0127 -DE/DX = 0.0 ! ! D44 D(11,2,3,12) 23.6101 -DE/DX = 0.0 ! ! D45 D(15,2,3,6) 113.7183 -DE/DX = 0.0 ! ! D46 D(15,2,3,7) -99.8816 -DE/DX = 0.0 ! ! D47 D(15,2,3,10) -20.3593 -DE/DX = 0.0 ! ! D48 D(15,2,3,12) 3.2381 -DE/DX = 0.0 ! ! D49 D(1,2,9,6) -155.0014 -DE/DX = 0.0 ! ! D50 D(1,2,9,7) -96.0772 -DE/DX = 0.0 ! ! D51 D(1,2,9,10) -0.0237 -DE/DX = 0.0 ! ! D52 D(1,2,9,12) -123.5407 -DE/DX = 0.0 ! ! D53 D(5,2,9,6) 82.209 -DE/DX = 0.0 ! ! D54 D(5,2,9,7) 141.1333 -DE/DX = 0.0 ! ! D55 D(5,2,9,10) -122.8133 -DE/DX = 0.0 ! ! D56 D(5,2,9,12) 113.6697 -DE/DX = 0.0 ! ! D57 D(11,2,9,6) -177.5547 -DE/DX = 0.0 ! ! D58 D(11,2,9,7) -118.6305 -DE/DX = 0.0 ! ! D59 D(11,2,9,10) -22.5771 -DE/DX = 0.0 ! ! D60 D(11,2,9,12) -146.0941 -DE/DX = 0.0 ! ! D61 D(15,2,9,6) 156.1587 -DE/DX = 0.0 ! ! D62 D(15,2,9,7) -144.917 -DE/DX = 0.0 ! ! D63 D(15,2,9,10) -48.8636 -DE/DX = 0.0 ! ! D64 D(15,2,9,12) -172.3806 -DE/DX = 0.0 ! ! D65 D(3,2,11,4) 155.0218 -DE/DX = 0.0 ! ! D66 D(3,2,11,8) 96.094 -DE/DX = 0.0 ! ! D67 D(3,2,11,10) -0.0245 -DE/DX = 0.0 ! ! D68 D(3,2,11,14) 123.4708 -DE/DX = 0.0 ! ! D69 D(5,2,11,4) -82.1908 -DE/DX = 0.0 ! ! D70 D(5,2,11,8) -141.1186 -DE/DX = 0.0 ! ! D71 D(5,2,11,10) 122.7629 -DE/DX = 0.0 ! ! D72 D(5,2,11,14) -113.7418 -DE/DX = 0.0 ! ! D73 D(9,2,11,4) 177.6234 -DE/DX = 0.0 ! ! D74 D(9,2,11,8) 118.6956 -DE/DX = 0.0 ! ! D75 D(9,2,11,10) 22.5771 -DE/DX = 0.0 ! ! D76 D(9,2,11,14) 146.0724 -DE/DX = 0.0 ! ! D77 D(16,2,11,4) -156.0846 -DE/DX = 0.0 ! ! D78 D(16,2,11,8) 144.9877 -DE/DX = 0.0 ! ! D79 D(16,2,11,10) 48.8691 -DE/DX = 0.0 ! ! D80 D(16,2,11,14) 172.3644 -DE/DX = 0.0 ! ! D81 D(11,2,15,1) 51.7623 -DE/DX = 0.0 ! ! D82 D(2,3,10,1) -22.5775 -DE/DX = 0.0 ! ! D83 D(2,3,10,8) -48.864 -DE/DX = 0.0 ! ! D84 D(2,3,10,11) -0.0245 -DE/DX = 0.0 ! ! D85 D(2,3,10,13) -122.8148 -DE/DX = 0.0 ! ! D86 D(6,3,10,1) -146.0939 -DE/DX = 0.0 ! ! D87 D(6,3,10,8) -172.3804 -DE/DX = 0.0 ! ! D88 D(6,3,10,11) -123.5408 -DE/DX = 0.0 ! ! D89 D(6,3,10,13) 113.6688 -DE/DX = 0.0 ! ! D90 D(12,3,10,1) -177.5547 -DE/DX = 0.0 ! ! D91 D(12,3,10,8) 156.1588 -DE/DX = 0.0 ! ! D92 D(12,3,10,11) -155.0017 -DE/DX = 0.0 ! ! D93 D(12,3,10,13) 82.208 -DE/DX = 0.0 ! ! D94 D(16,3,10,1) -118.6305 -DE/DX = 0.0 ! ! D95 D(16,3,10,8) -144.917 -DE/DX = 0.0 ! ! D96 D(16,3,10,11) -96.0775 -DE/DX = 0.0 ! ! D97 D(16,3,10,13) 141.1322 -DE/DX = 0.0 ! ! D98 D(9,3,16,2) 116.2921 -DE/DX = 0.0 ! ! D99 D(3,7,9,10) -116.2922 -DE/DX = 0.0 ! ! D100 D(1,8,10,11) -51.7619 -DE/DX = 0.0 ! ! D101 D(2,9,10,1) 0.0123 -DE/DX = 0.0 ! ! D102 D(2,9,10,8) -20.3597 -DE/DX = 0.0 ! ! D103 D(2,9,10,11) 43.6925 -DE/DX = 0.0 ! ! D104 D(2,9,10,13) -115.8739 -DE/DX = 0.0 ! ! D105 D(6,9,10,1) 23.6096 -DE/DX = 0.0 ! ! D106 D(6,9,10,8) 3.2376 -DE/DX = 0.0 ! ! D107 D(6,9,10,11) 67.2898 -DE/DX = 0.0 ! ! D108 D(6,9,10,13) -92.2767 -DE/DX = 0.0 ! ! D109 D(12,9,10,1) 134.0912 -DE/DX = 0.0 ! ! D110 D(12,9,10,8) 113.7192 -DE/DX = 0.0 ! ! D111 D(12,9,10,11) 177.7714 -DE/DX = 0.0 ! ! D112 D(12,9,10,13) 18.2049 -DE/DX = 0.0 ! ! D113 D(16,9,10,1) -79.509 -DE/DX = 0.0 ! ! D114 D(16,9,10,8) -99.881 -DE/DX = 0.0 ! ! D115 D(16,9,10,11) -35.8288 -DE/DX = 0.0 ! ! D116 D(16,9,10,13) 164.6047 -DE/DX = 0.0 ! ! D117 D(3,10,11,2) 0.0127 -DE/DX = 0.0 ! ! D118 D(3,10,11,4) -23.5237 -DE/DX = 0.0 ! ! D119 D(3,10,11,14) -134.0451 -DE/DX = 0.0 ! ! D120 D(3,10,11,15) 79.5676 -DE/DX = 0.0 ! ! D121 D(7,10,11,2) 20.399 -DE/DX = 0.0 ! ! D122 D(7,10,11,4) -3.1374 -DE/DX = 0.0 ! ! D123 D(7,10,11,14) -113.6588 -DE/DX = 0.0 ! ! D124 D(7,10,11,15) 99.954 -DE/DX = 0.0 ! ! D125 D(9,10,11,2) -43.6881 -DE/DX = 0.0 ! ! D126 D(9,10,11,4) -67.2245 -DE/DX = 0.0 ! ! D127 D(9,10,11,14) -177.7459 -DE/DX = 0.0 ! ! D128 D(9,10,11,15) 35.8668 -DE/DX = 0.0 ! ! D129 D(13,10,11,2) 115.8773 -DE/DX = 0.0 ! ! D130 D(13,10,11,4) 92.3409 -DE/DX = 0.0 ! ! D131 D(13,10,11,14) -18.1805 -DE/DX = 0.0 ! ! D132 D(13,10,11,15) -164.5677 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982167 1.206298 -0.235134 2 6 0 -1.406243 -0.000114 0.308004 3 6 0 -0.982057 -1.206213 -0.235678 4 1 0 -1.296171 2.125604 0.227497 5 1 0 -1.775017 -0.000414 1.318707 6 1 0 -1.296264 -2.125812 0.226224 7 1 0 -0.850350 -1.277928 -1.299379 8 1 0 -0.851061 1.278693 -1.298870 9 6 0 0.982033 -1.206229 0.235676 10 6 0 1.406248 -0.000135 -0.307996 11 6 0 0.982181 1.206283 0.235135 12 1 0 1.296238 -2.125832 -0.226220 13 1 0 1.775064 -0.000440 -1.318684 14 1 0 1.296211 2.125584 -0.227488 15 1 0 0.851058 1.278682 1.298869 16 1 0 0.850307 -1.277946 1.299375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389341 0.000000 3 C 2.412511 1.389316 0.000000 4 H 1.075987 2.130087 3.378491 0.000000 5 H 2.121129 1.075879 2.121049 2.437208 0.000000 6 H 3.378530 2.130112 1.075984 4.251416 2.437220 7 H 2.705803 2.127323 1.074220 3.756878 3.056374 8 H 1.074228 2.127350 2.705974 1.801438 3.056390 9 C 3.146432 2.676529 2.019858 4.036259 3.198167 10 C 2.676811 2.879161 2.676538 3.479740 3.573040 11 C 2.019855 2.676803 3.146432 2.456846 3.198810 12 H 4.036620 3.479580 2.456912 5.000114 4.041882 13 H 3.198847 3.573070 3.198204 4.042675 4.422545 14 H 2.456858 3.479741 4.036266 2.632005 4.042651 15 H 2.391468 2.777146 3.448166 2.544740 2.921087 16 H 3.447339 2.776273 2.391462 4.164185 2.919724 6 7 8 9 10 6 H 0.000000 7 H 1.801447 0.000000 8 H 3.756963 2.556621 0.000000 9 C 2.456901 2.391477 3.448174 0.000000 10 C 3.479578 2.776298 2.777171 1.389317 0.000000 11 C 4.036613 3.447347 2.391483 2.412512 1.389342 12 H 2.631686 2.545280 4.165605 1.075984 2.130111 13 H 4.041906 2.919785 2.921148 2.121052 1.075879 14 H 5.000114 4.164200 2.544771 3.378491 2.130087 15 H 4.165589 4.022677 3.105714 2.705978 2.127352 16 H 2.545249 3.105761 4.022678 1.074221 2.127326 11 12 13 14 15 11 C 0.000000 12 H 3.378530 0.000000 13 H 2.121131 2.437220 0.000000 14 H 1.075987 4.251415 2.437209 0.000000 15 H 1.074228 3.756966 3.056391 1.801436 0.000000 16 H 2.705807 1.801445 3.056376 3.756881 2.556628 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976830 1.206300 -0.256442 2 6 0 -1.412609 -0.000114 0.277345 3 6 0 -0.976689 -1.206211 -0.256982 4 1 0 -1.300828 2.125604 0.199250 5 1 0 -1.803278 -0.000417 1.279789 6 1 0 -1.300861 -2.125812 0.197978 7 1 0 -0.821878 -1.277925 -1.317566 8 1 0 -0.822620 1.278696 -1.317075 9 6 0 0.976685 -1.206211 0.256978 10 6 0 1.412615 -0.000114 -0.277340 11 6 0 0.976825 1.206301 0.256439 12 1 0 1.300869 -2.125811 -0.197974 13 1 0 1.803325 -0.000417 -1.279768 14 1 0 1.300836 2.125604 -0.199246 15 1 0 0.822597 1.278699 1.317069 16 1 0 0.821856 -1.277928 1.317560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904697 4.0348618 2.4718715 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03223 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50787 -0.50749 -0.50298 Alpha occ. eigenvalues -- -0.47907 -0.33725 -0.28105 Alpha virt. eigenvalues -- 0.14399 0.20692 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34114 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38823 0.41871 0.53010 0.53983 Alpha virt. eigenvalues -- 0.57301 0.57356 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93600 0.97949 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12106 1.14717 1.20024 Alpha virt. eigenvalues -- 1.26129 1.28945 1.29563 1.31543 1.33173 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45960 1.48839 1.61256 1.62726 1.67694 Alpha virt. eigenvalues -- 1.77697 1.95879 2.00077 2.28260 2.30809 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373429 0.438443 -0.112800 0.387646 -0.042437 0.003386 2 C 0.438443 5.303566 0.438453 -0.044484 0.407689 -0.044475 3 C -0.112800 0.438453 5.373518 0.003387 -0.042453 0.387648 4 H 0.387646 -0.044484 0.003387 0.471758 -0.002383 -0.000062 5 H -0.042437 0.407689 -0.042453 -0.002383 0.468950 -0.002381 6 H 0.003386 -0.044475 0.387648 -0.000062 -0.002381 0.471717 7 H 0.000552 -0.049703 0.397045 -0.000042 0.002277 -0.024073 8 H 0.397045 -0.049699 0.000549 -0.024079 0.002277 -0.000042 9 C -0.018449 -0.055873 0.093258 0.000187 0.000216 -0.010562 10 C -0.055834 -0.052681 -0.055871 0.001084 0.000011 0.001084 11 C 0.093291 -0.055836 -0.018449 -0.010563 0.000221 0.000187 12 H 0.000187 0.001084 -0.010561 0.000000 -0.000017 -0.000291 13 H 0.000221 0.000011 0.000216 -0.000017 0.000004 -0.000017 14 H -0.010562 0.001084 0.000187 -0.000291 -0.000017 0.000000 15 H -0.021052 -0.006382 0.000461 -0.000568 0.000400 -0.000011 16 H 0.000462 -0.006392 -0.021057 -0.000011 0.000403 -0.000566 7 8 9 10 11 12 1 C 0.000552 0.397045 -0.018449 -0.055834 0.093291 0.000187 2 C -0.049703 -0.049699 -0.055873 -0.052681 -0.055836 0.001084 3 C 0.397045 0.000549 0.093258 -0.055871 -0.018449 -0.010561 4 H -0.000042 -0.024079 0.000187 0.001084 -0.010563 0.000000 5 H 0.002277 0.002277 0.000216 0.000011 0.000221 -0.000017 6 H -0.024073 -0.000042 -0.010562 0.001084 0.000187 -0.000291 7 H 0.474421 0.001855 -0.021055 -0.006391 0.000462 -0.000566 8 H 0.001855 0.474420 0.000461 -0.006381 -0.021051 -0.000011 9 C -0.021055 0.000461 5.373518 0.438453 -0.112799 0.387648 10 C -0.006391 -0.006381 0.438453 5.303563 0.438443 -0.044475 11 C 0.000462 -0.021051 -0.112799 0.438443 5.373429 0.003386 12 H -0.000566 -0.000011 0.387648 -0.044475 0.003386 0.471718 13 H 0.000402 0.000400 -0.042452 0.407689 -0.042436 -0.002381 14 H -0.000011 -0.000568 0.003387 -0.044484 0.387646 -0.000062 15 H -0.000005 0.000963 0.000549 -0.049699 0.397045 -0.000042 16 H 0.000964 -0.000005 0.397045 -0.049703 0.000552 -0.024073 13 14 15 16 1 C 0.000221 -0.010562 -0.021052 0.000462 2 C 0.000011 0.001084 -0.006382 -0.006392 3 C 0.000216 0.000187 0.000461 -0.021057 4 H -0.000017 -0.000291 -0.000568 -0.000011 5 H 0.000004 -0.000017 0.000400 0.000403 6 H -0.000017 0.000000 -0.000011 -0.000566 7 H 0.000402 -0.000011 -0.000005 0.000964 8 H 0.000400 -0.000568 0.000963 -0.000005 9 C -0.042452 0.003387 0.000549 0.397045 10 C 0.407689 -0.044484 -0.049699 -0.049703 11 C -0.042436 0.387646 0.397045 0.000552 12 H -0.002381 -0.000062 -0.000042 -0.024073 13 H 0.468947 -0.002383 0.002277 0.002277 14 H -0.002383 0.471759 -0.024079 -0.000042 15 H 0.002277 -0.024079 0.474422 0.001855 16 H 0.002277 -0.000042 0.001855 0.474422 Mulliken atomic charges: 1 1 C -0.433527 2 C -0.224807 3 C -0.433533 4 H 0.218438 5 H 0.207239 6 H 0.218458 7 H 0.223867 8 H 0.223865 9 C -0.433533 10 C -0.224808 11 C -0.433527 12 H 0.218457 13 H 0.207240 14 H 0.218437 15 H 0.223865 16 H 0.223867 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008776 2 C -0.017568 3 C 0.008793 9 C 0.008792 10 C -0.017568 11 C 0.008775 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3849 YY= -35.6401 ZZ= -36.8781 XY= 0.0000 XZ= -2.0265 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4172 YY= 3.3276 ZZ= 2.0896 XY= 0.0000 XZ= -2.0265 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0037 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0025 XXZ= -0.0003 XZZ= -0.0001 YZZ= 0.0021 YYZ= 0.0001 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6107 YYYY= -308.2532 ZZZZ= -86.4858 XXXY= 0.0000 XXXZ= -13.2139 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6608 ZZZY= 0.0000 XXYY= -111.4648 XXZZ= -73.4678 YYZZ= -68.8285 XXYZ= 0.0000 YYXZ= -4.0315 ZZXY= 0.0000 N-N= 2.317689762175D+02 E-N=-1.001878224594D+03 KE= 2.312270939837D+02 1|1|UNPC-CHWS-LAP69|FTS|RHF|3-21G|C6H10|MTS110|27-Oct-2012|0||# opt=(t s,modredundant) hf/3-21g||MS_chair_ts_OPT_DERIVATIVE_22||0,1|C,-0.9821 67118,1.2062979726,-0.2351340008|C,-1.4062431325,-0.0001137656,0.30800 36627|C,-0.9820569602,-1.2062129345,-0.235677886|H,-1.2961705077,2.125 6035816,0.2274972253|H,-1.7750170239,-0.0004139329,1.3187069819|H,-1.2 962639104,-2.125811823,0.2262242505|H,-0.8503496461,-1.2779276661,-1.2 993788757|H,-0.851061186,1.2786932167,-1.2988703813|C,0.9820332776,-1. 2062289006,0.2356760487|C,1.4062484924,-0.0001351747,-0.307996458|C,0. 9821808089,1.2062829282,0.2351351497|H,1.29623829,-2.125831532,-0.2262 201689|H,1.7750638898,-0.00043976,-1.3186842748|H,1.2962107857,2.12558 36808,-0.2274878739|H,0.8510577069,1.2786818457,1.2988694837|H,0.85030 67333,-1.2779459564,1.2993748169||Version=EM64W-G09RevC.01|State=1-A|H F=-231.619322|RMSD=3.850e-009|RMSF=5.749e-005|Dipole=0.000005,-0.00017 18,-0.0000006|Quadrupole=-4.0904498,2.4740011,1.6164486,0.0000517,-1.3 838709,0.0000111|PG=C01 [X(C6H10)]||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 27 22:37:05 2012.