Entering Link 1 = C:\G09W\l1.exe PID= 1716. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 06-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\CHAIR_TS _DERIV2.chk -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.44043 0.00007 -0.30493 H 1.80359 -0.00076 -1.31778 C 1.0705 -1.20752 0.2546 H 1.35846 -2.12919 -0.21615 H 0.89498 -1.27341 1.31101 C 1.07048 1.2083 0.25278 H 1.35729 2.1292 -0.22016 H 0.89572 1.27619 1.30916 C -1.44047 -0.0007 0.30491 H -1.8038 -0.00171 1.3177 C -1.06975 -1.20806 -0.2546 H -1.35722 -2.12992 0.21607 H -0.89407 -1.27375 -1.31098 C -1.07119 1.20776 -0.25275 H -1.3586 2.12848 0.22018 H -0.89633 1.27583 -1.30911 The following ModRedundant input section has been read: B 6 14 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3814 estimate D2E/DX2 ! ! R3 R(1,6) 1.3812 estimate D2E/DX2 ! ! R4 R(1,11) 2.7862 estimate D2E/DX2 ! ! R5 R(1,13) 2.8433 estimate D2E/DX2 ! ! R6 R(1,14) 2.7874 estimate D2E/DX2 ! ! R7 R(1,16) 2.8454 estimate D2E/DX2 ! ! R8 R(3,4) 1.0742 estimate D2E/DX2 ! ! R9 R(3,5) 1.0729 estimate D2E/DX2 ! ! R10 R(3,9) 2.7864 estimate D2E/DX2 ! ! R11 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,12) 2.5973 estimate D2E/DX2 ! ! R13 R(3,13) 2.513 estimate D2E/DX2 ! ! R14 R(4,11) 2.5973 estimate D2E/DX2 ! ! R15 R(5,9) 2.8436 estimate D2E/DX2 ! ! R16 R(5,11) 2.5131 estimate D2E/DX2 ! ! R17 R(6,7) 1.0742 estimate D2E/DX2 ! ! R18 R(6,8) 1.0729 estimate D2E/DX2 ! ! R19 R(6,9) 2.7873 estimate D2E/DX2 ! ! R20 R(6,14) 2.2005 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5977 estimate D2E/DX2 ! ! R22 R(6,16) 2.5124 estimate D2E/DX2 ! ! R23 R(7,14) 2.5976 estimate D2E/DX2 ! ! R24 R(8,9) 2.8455 estimate D2E/DX2 ! ! R25 R(8,14) 2.5126 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3814 estimate D2E/DX2 ! ! R28 R(9,14) 1.3812 estimate D2E/DX2 ! ! R29 R(11,12) 1.0742 estimate D2E/DX2 ! ! R30 R(11,13) 1.0729 estimate D2E/DX2 ! ! R31 R(14,15) 1.0742 estimate D2E/DX2 ! ! R32 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0989 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.11 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.7078 estimate D2E/DX2 ! ! A4 A(2,1,13) 86.7726 estimate D2E/DX2 ! ! A5 A(2,1,14) 108.7886 estimate D2E/DX2 ! ! A6 A(2,1,16) 86.8656 estimate D2E/DX2 ! ! A7 A(3,1,6) 121.9674 estimate D2E/DX2 ! ! A8 A(3,1,14) 97.4627 estimate D2E/DX2 ! ! A9 A(3,1,16) 108.3595 estimate D2E/DX2 ! ! A10 A(6,1,11) 97.5104 estimate D2E/DX2 ! ! A11 A(6,1,13) 108.3522 estimate D2E/DX2 ! ! A12 A(11,1,14) 51.3721 estimate D2E/DX2 ! ! A13 A(11,1,16) 57.3787 estimate D2E/DX2 ! ! A14 A(13,1,14) 57.3788 estimate D2E/DX2 ! ! A15 A(13,1,16) 53.2538 estimate D2E/DX2 ! ! A16 A(1,3,4) 120.0498 estimate D2E/DX2 ! ! A17 A(1,3,5) 119.7564 estimate D2E/DX2 ! ! A18 A(1,3,9) 82.531 estimate D2E/DX2 ! ! A19 A(1,3,12) 123.6936 estimate D2E/DX2 ! ! A20 A(4,3,5) 115.0012 estimate D2E/DX2 ! ! A21 A(4,3,9) 128.3943 estimate D2E/DX2 ! ! A22 A(4,3,12) 86.5232 estimate D2E/DX2 ! ! A23 A(4,3,13) 85.0628 estimate D2E/DX2 ! ! A24 A(5,3,12) 80.7866 estimate D2E/DX2 ! ! A25 A(5,3,13) 118.9409 estimate D2E/DX2 ! ! A26 A(9,3,12) 46.5098 estimate D2E/DX2 ! ! A27 A(9,3,13) 47.0124 estimate D2E/DX2 ! ! A28 A(12,3,13) 41.468 estimate D2E/DX2 ! ! A29 A(1,6,7) 120.041 estimate D2E/DX2 ! ! A30 A(1,6,8) 119.7721 estimate D2E/DX2 ! ! A31 A(1,6,9) 82.4963 estimate D2E/DX2 ! ! A32 A(1,6,15) 123.7281 estimate D2E/DX2 ! ! A33 A(7,6,8) 115.007 estimate D2E/DX2 ! ! A34 A(7,6,9) 128.3585 estimate D2E/DX2 ! ! A35 A(7,6,15) 86.587 estimate D2E/DX2 ! ! A36 A(7,6,16) 84.9671 estimate D2E/DX2 ! ! A37 A(8,6,15) 80.6558 estimate D2E/DX2 ! ! A38 A(8,6,16) 118.874 estimate D2E/DX2 ! ! A39 A(9,6,15) 46.4904 estimate D2E/DX2 ! ! A40 A(9,6,16) 47.0063 estimate D2E/DX2 ! ! A41 A(15,6,16) 41.468 estimate D2E/DX2 ! ! A42 A(3,9,6) 51.371 estimate D2E/DX2 ! ! A43 A(3,9,8) 57.3749 estimate D2E/DX2 ! ! A44 A(3,9,10) 108.7163 estimate D2E/DX2 ! ! A45 A(3,9,14) 97.5114 estimate D2E/DX2 ! ! A46 A(5,9,6) 57.3774 estimate D2E/DX2 ! ! A47 A(5,9,8) 53.2503 estimate D2E/DX2 ! ! A48 A(5,9,10) 86.7829 estimate D2E/DX2 ! ! A49 A(5,9,14) 108.3521 estimate D2E/DX2 ! ! A50 A(6,9,10) 108.7958 estimate D2E/DX2 ! ! A51 A(6,9,11) 97.4568 estimate D2E/DX2 ! ! A52 A(8,9,10) 86.8732 estimate D2E/DX2 ! ! A53 A(8,9,11) 108.3506 estimate D2E/DX2 ! ! A54 A(10,9,11) 118.1021 estimate D2E/DX2 ! ! A55 A(10,9,14) 118.1079 estimate D2E/DX2 ! ! A56 A(11,9,14) 121.9673 estimate D2E/DX2 ! ! A57 A(1,11,4) 46.5111 estimate D2E/DX2 ! ! A58 A(1,11,5) 47.0143 estimate D2E/DX2 ! ! A59 A(1,11,9) 82.5365 estimate D2E/DX2 ! ! A60 A(1,11,12) 128.3967 estimate D2E/DX2 ! ! A61 A(4,11,5) 41.4667 estimate D2E/DX2 ! ! A62 A(4,11,9) 123.7012 estimate D2E/DX2 ! ! A63 A(4,11,12) 86.5231 estimate D2E/DX2 ! ! A64 A(4,11,13) 80.7801 estimate D2E/DX2 ! ! A65 A(5,11,12) 85.0633 estimate D2E/DX2 ! ! A66 A(5,11,13) 118.9323 estimate D2E/DX2 ! ! A67 A(9,11,12) 120.0509 estimate D2E/DX2 ! ! A68 A(9,11,13) 119.7525 estimate D2E/DX2 ! ! A69 A(12,11,13) 115.0036 estimate D2E/DX2 ! ! A70 A(1,14,7) 46.4909 estimate D2E/DX2 ! ! A71 A(1,14,8) 47.0039 estimate D2E/DX2 ! ! A72 A(1,14,9) 82.4948 estimate D2E/DX2 ! ! A73 A(1,14,15) 128.3652 estimate D2E/DX2 ! ! A74 A(7,14,8) 41.4688 estimate D2E/DX2 ! ! A75 A(7,14,9) 123.7277 estimate D2E/DX2 ! ! A76 A(7,14,15) 86.593 estimate D2E/DX2 ! ! A77 A(7,14,16) 80.6468 estimate D2E/DX2 ! ! A78 A(8,14,15) 84.976 estimate D2E/DX2 ! ! A79 A(8,14,16) 118.865 estimate D2E/DX2 ! ! A80 A(9,14,15) 120.0407 estimate D2E/DX2 ! ! A81 A(9,14,16) 119.7762 estimate D2E/DX2 ! ! A82 A(15,14,16) 115.0041 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.4286 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.7011 estimate D2E/DX2 ! ! D3 D(2,1,3,9) -115.9478 estimate D2E/DX2 ! ! D4 D(2,1,3,12) -93.1202 estimate D2E/DX2 ! ! D5 D(6,1,3,4) 178.7536 estimate D2E/DX2 ! ! D6 D(6,1,3,5) -27.9739 estimate D2E/DX2 ! ! D7 D(6,1,3,9) 48.3772 estimate D2E/DX2 ! ! D8 D(6,1,3,12) 71.2048 estimate D2E/DX2 ! ! D9 D(14,1,3,4) 130.4156 estimate D2E/DX2 ! ! D10 D(14,1,3,5) -76.3119 estimate D2E/DX2 ! ! D11 D(14,1,3,9) 0.0393 estimate D2E/DX2 ! ! D12 D(14,1,3,12) 22.8668 estimate D2E/DX2 ! ! D13 D(16,1,3,4) 110.8525 estimate D2E/DX2 ! ! D14 D(16,1,3,5) -95.875 estimate D2E/DX2 ! ! D15 D(16,1,3,9) -19.5238 estimate D2E/DX2 ! ! D16 D(16,1,3,12) 3.3038 estimate D2E/DX2 ! ! D17 D(2,1,6,7) -14.345 estimate D2E/DX2 ! ! D18 D(2,1,6,8) -167.6496 estimate D2E/DX2 ! ! D19 D(2,1,6,9) 115.9631 estimate D2E/DX2 ! ! D20 D(2,1,6,15) 93.317 estimate D2E/DX2 ! ! D21 D(3,1,6,7) -178.6684 estimate D2E/DX2 ! ! D22 D(3,1,6,8) 28.027 estimate D2E/DX2 ! ! D23 D(3,1,6,9) -48.3603 estimate D2E/DX2 ! ! D24 D(3,1,6,15) -71.0064 estimate D2E/DX2 ! ! D25 D(11,1,6,7) -130.2707 estimate D2E/DX2 ! ! D26 D(11,1,6,8) 76.4247 estimate D2E/DX2 ! ! D27 D(11,1,6,9) 0.0374 estimate D2E/DX2 ! ! D28 D(11,1,6,15) -22.6087 estimate D2E/DX2 ! ! D29 D(13,1,6,7) -110.6576 estimate D2E/DX2 ! ! D30 D(13,1,6,8) 96.0378 estimate D2E/DX2 ! ! D31 D(13,1,6,9) 19.6505 estimate D2E/DX2 ! ! D32 D(13,1,6,15) -2.9956 estimate D2E/DX2 ! ! D33 D(2,1,11,4) 83.2193 estimate D2E/DX2 ! ! D34 D(2,1,11,5) 141.3638 estimate D2E/DX2 ! ! D35 D(2,1,11,9) -123.1956 estimate D2E/DX2 ! ! D36 D(2,1,11,12) 114.0801 estimate D2E/DX2 ! ! D37 D(6,1,11,4) -153.6605 estimate D2E/DX2 ! ! D38 D(6,1,11,5) -95.516 estimate D2E/DX2 ! ! D39 D(6,1,11,9) -0.0755 estimate D2E/DX2 ! ! D40 D(6,1,11,12) -122.7997 estimate D2E/DX2 ! ! D41 D(14,1,11,4) -177.3023 estimate D2E/DX2 ! ! D42 D(14,1,11,5) -119.1578 estimate D2E/DX2 ! ! D43 D(14,1,11,9) -23.7173 estimate D2E/DX2 ! ! D44 D(14,1,11,12) -146.4415 estimate D2E/DX2 ! ! D45 D(16,1,11,4) 156.6435 estimate D2E/DX2 ! ! D46 D(16,1,11,5) -145.2119 estimate D2E/DX2 ! ! D47 D(16,1,11,9) -49.7714 estimate D2E/DX2 ! ! D48 D(16,1,11,12) -172.4957 estimate D2E/DX2 ! ! D49 D(2,1,14,7) -83.165 estimate D2E/DX2 ! ! D50 D(2,1,14,8) -141.3286 estimate D2E/DX2 ! ! D51 D(2,1,14,9) 123.0356 estimate D2E/DX2 ! ! D52 D(2,1,14,15) -114.3006 estimate D2E/DX2 ! ! D53 D(3,1,14,7) 153.7201 estimate D2E/DX2 ! ! D54 D(3,1,14,8) 95.5565 estimate D2E/DX2 ! ! D55 D(3,1,14,9) -0.0792 estimate D2E/DX2 ! ! D56 D(3,1,14,15) 122.5846 estimate D2E/DX2 ! ! D57 D(11,1,14,7) 177.5222 estimate D2E/DX2 ! ! D58 D(11,1,14,8) 119.3586 estimate D2E/DX2 ! ! D59 D(11,1,14,9) 23.7229 estimate D2E/DX2 ! ! D60 D(11,1,14,15) 146.3867 estimate D2E/DX2 ! ! D61 D(13,1,14,7) -156.4056 estimate D2E/DX2 ! ! D62 D(13,1,14,8) 145.4308 estimate D2E/DX2 ! ! D63 D(13,1,14,9) 49.795 estimate D2E/DX2 ! ! D64 D(13,1,14,15) 172.4589 estimate D2E/DX2 ! ! D65 D(1,3,9,6) -23.7196 estimate D2E/DX2 ! ! D66 D(1,3,9,8) -49.7752 estimate D2E/DX2 ! ! D67 D(1,3,9,10) -123.2007 estimate D2E/DX2 ! ! D68 D(1,3,9,14) -0.0793 estimate D2E/DX2 ! ! D69 D(4,3,9,6) -146.4367 estimate D2E/DX2 ! ! D70 D(4,3,9,8) -172.4923 estimate D2E/DX2 ! ! D71 D(4,3,9,10) 114.0821 estimate D2E/DX2 ! ! D72 D(4,3,9,14) -122.7964 estimate D2E/DX2 ! ! D73 D(12,3,9,6) -177.3012 estimate D2E/DX2 ! ! D74 D(12,3,9,8) 156.6432 estimate D2E/DX2 ! ! D75 D(12,3,9,10) 83.2177 estimate D2E/DX2 ! ! D76 D(12,3,9,14) -153.6609 estimate D2E/DX2 ! ! D77 D(13,3,9,6) -119.153 estimate D2E/DX2 ! ! D78 D(13,3,9,8) -145.2085 estimate D2E/DX2 ! ! D79 D(13,3,9,10) 141.3659 estimate D2E/DX2 ! ! D80 D(13,3,9,14) -95.5127 estimate D2E/DX2 ! ! D81 D(11,3,13,1) 115.7541 estimate D2E/DX2 ! ! D82 D(3,5,9,11) 54.154 estimate D2E/DX2 ! ! D83 D(1,6,9,3) 23.7248 estimate D2E/DX2 ! ! D84 D(1,6,9,5) 49.7951 estimate D2E/DX2 ! ! D85 D(1,6,9,10) 123.0428 estimate D2E/DX2 ! ! D86 D(1,6,9,11) -0.0755 estimate D2E/DX2 ! ! D87 D(7,6,9,3) 146.388 estimate D2E/DX2 ! ! D88 D(7,6,9,5) 172.4582 estimate D2E/DX2 ! ! D89 D(7,6,9,10) -114.294 estimate D2E/DX2 ! ! D90 D(7,6,9,11) 122.5877 estimate D2E/DX2 ! ! D91 D(15,6,9,3) 177.5228 estimate D2E/DX2 ! ! D92 D(15,6,9,5) -156.407 estimate D2E/DX2 ! ! D93 D(15,6,9,10) -83.1592 estimate D2E/DX2 ! ! D94 D(15,6,9,11) 153.7225 estimate D2E/DX2 ! ! D95 D(16,6,9,3) 119.3615 estimate D2E/DX2 ! ! D96 D(16,6,9,5) 145.4317 estimate D2E/DX2 ! ! D97 D(16,6,9,10) -141.3205 estimate D2E/DX2 ! ! D98 D(16,6,9,11) 95.5612 estimate D2E/DX2 ! ! D99 D(14,6,16,1) -115.5656 estimate D2E/DX2 ! ! D100 D(6,8,9,14) -54.333 estimate D2E/DX2 ! ! D101 D(6,9,11,1) 0.0374 estimate D2E/DX2 ! ! D102 D(6,9,11,4) 22.8647 estimate D2E/DX2 ! ! D103 D(6,9,11,12) 130.4206 estimate D2E/DX2 ! ! D104 D(6,9,11,13) -76.3072 estimate D2E/DX2 ! ! D105 D(8,9,11,1) -19.5265 estimate D2E/DX2 ! ! D106 D(8,9,11,4) 3.3008 estimate D2E/DX2 ! ! D107 D(8,9,11,12) 110.8567 estimate D2E/DX2 ! ! D108 D(8,9,11,13) -95.8712 estimate D2E/DX2 ! ! D109 D(10,9,11,1) -115.9558 estimate D2E/DX2 ! ! D110 D(10,9,11,4) -93.1285 estimate D2E/DX2 ! ! D111 D(10,9,11,12) 14.4274 estimate D2E/DX2 ! ! D112 D(10,9,11,13) 167.6995 estimate D2E/DX2 ! ! D113 D(14,9,11,1) 48.3728 estimate D2E/DX2 ! ! D114 D(14,9,11,4) 71.2001 estimate D2E/DX2 ! ! D115 D(14,9,11,12) 178.756 estimate D2E/DX2 ! ! D116 D(14,9,11,13) -27.9718 estimate D2E/DX2 ! ! D117 D(3,9,14,1) 0.0393 estimate D2E/DX2 ! ! D118 D(3,9,14,7) -22.6057 estimate D2E/DX2 ! ! D119 D(3,9,14,15) -130.2759 estimate D2E/DX2 ! ! D120 D(3,9,14,16) 76.4181 estimate D2E/DX2 ! ! D121 D(5,9,14,1) 19.6509 estimate D2E/DX2 ! ! D122 D(5,9,14,7) -2.9941 estimate D2E/DX2 ! ! D123 D(5,9,14,15) -110.6643 estimate D2E/DX2 ! ! D124 D(5,9,14,16) 96.0297 estimate D2E/DX2 ! ! D125 D(10,9,14,1) 115.975 estimate D2E/DX2 ! ! D126 D(10,9,14,7) 93.33 estimate D2E/DX2 ! ! D127 D(10,9,14,15) -14.3401 estimate D2E/DX2 ! ! D128 D(10,9,14,16) -167.6462 estimate D2E/DX2 ! ! D129 D(11,9,14,1) -48.3528 estimate D2E/DX2 ! ! D130 D(11,9,14,7) -70.9978 estimate D2E/DX2 ! ! D131 D(11,9,14,15) -178.6679 estimate D2E/DX2 ! ! D132 D(11,9,14,16) 28.026 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 1.440426 0.000072 -0.304926 2 1 0 1.803589 -0.000756 -1.317780 3 6 0 1.070503 -1.207522 0.254603 4 1 0 1.358458 -2.129191 -0.216146 5 1 0 0.894981 -1.273409 1.311005 6 6 0 1.070479 1.208298 0.252781 7 1 0 1.357289 2.129201 -0.220163 8 1 0 0.895724 1.276185 1.309163 9 6 0 -1.440467 -0.000701 0.304905 10 1 0 -1.803799 -0.001709 1.317698 11 6 0 -1.069754 -1.208064 -0.254600 12 1 0 -1.357223 -2.129920 0.216069 13 1 0 -0.894065 -1.273752 -1.310984 14 6 0 -1.071190 1.207757 -0.252753 15 1 0 -1.358603 2.128482 0.220180 16 1 0 -0.896333 1.275831 -1.309106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.381376 2.113312 0.000000 4 H 2.132689 2.437617 1.074242 0.000000 5 H 2.128496 3.058713 1.072909 1.810901 0.000000 6 C 1.381198 2.113273 2.415821 3.382552 2.703610 7 H 2.132437 2.437348 3.382509 4.258394 3.759782 8 H 2.128485 3.058697 2.703968 3.759957 2.549595 9 C 2.944731 3.627259 2.786381 3.554707 2.843649 10 H 3.627383 4.467549 3.293291 4.108373 2.983401 11 C 2.786239 3.293030 2.199997 2.597338 2.513080 12 H 3.554594 4.108134 2.597336 2.749861 2.646681 13 H 2.843348 2.982935 2.512962 2.646565 3.174195 14 C 2.787372 3.295321 3.267695 4.127923 3.530914 15 H 3.555338 4.110770 4.126822 5.069574 4.223908 16 H 2.845414 2.986524 3.532799 4.227626 4.070923 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.072889 1.810944 0.000000 9 C 2.787337 3.555224 2.845481 0.000000 10 H 3.295397 4.110751 2.986722 1.075993 0.000000 11 C 3.267543 4.126628 3.532697 1.381376 2.113347 12 H 4.127806 5.069417 4.227550 2.132697 2.437683 13 H 3.530633 4.223574 4.070712 2.128453 3.058705 14 C 2.200525 2.597620 2.512571 1.381202 2.113253 15 H 2.597738 2.751358 2.644671 2.132440 2.437306 16 H 2.512449 2.644400 3.172822 2.128532 3.058709 11 12 13 14 15 11 C 0.000000 12 H 1.074238 0.000000 13 H 1.072907 1.810920 0.000000 14 C 2.415822 3.382558 2.703537 0.000000 15 H 3.382512 4.258404 3.759715 1.074247 0.000000 16 H 2.704033 3.760016 2.549585 1.072889 1.810918 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 -1.440426 0.000073 0.304926 2 1 0 -1.803589 -0.000755 1.317780 3 6 0 -1.070504 -1.207521 -0.254603 4 1 0 -1.358459 -2.129190 0.216146 5 1 0 -0.894982 -1.273408 -1.311005 6 6 0 -1.070478 1.208299 -0.252781 7 1 0 -1.357288 2.129202 0.220163 8 1 0 -0.895723 1.276186 -1.309163 9 6 0 1.440467 -0.000702 -0.304905 10 1 0 1.803799 -0.001710 -1.317698 11 6 0 1.069753 -1.208065 0.254600 12 1 0 1.357222 -2.129921 -0.216069 13 1 0 0.894064 -1.273753 1.310984 14 6 0 1.071191 1.207756 0.252753 15 1 0 1.358604 2.128481 -0.220180 16 1 0 0.896334 1.275830 1.309106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620825 3.6633604 2.3300126 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 227.7196465958 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) = -231.615174005 A.U. after 11 cycles Convg = 0.7653D-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 -11.16962 -11.16936 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03948 -0.94004 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74721 -0.65315 -0.63693 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52962 -0.51247 -0.50424 -0.49622 Alpha occ. eigenvalues -- -0.47970 -0.30276 -0.30050 Alpha virt. eigenvalues -- 0.15800 0.16899 0.28180 0.28801 0.31316 Alpha virt. eigenvalues -- 0.31966 0.32721 0.32982 0.37701 0.38173 Alpha virt. eigenvalues -- 0.38745 0.38751 0.41748 0.53957 0.53997 Alpha virt. eigenvalues -- 0.58240 0.58631 0.87533 0.88089 0.88573 Alpha virt. eigenvalues -- 0.93207 0.98207 0.99652 1.06219 1.07157 Alpha virt. eigenvalues -- 1.07223 1.08345 1.11637 1.13240 1.18316 Alpha virt. eigenvalues -- 1.24294 1.30017 1.30330 1.31632 1.33883 Alpha virt. eigenvalues -- 1.34740 1.38112 1.40393 1.41094 1.43298 Alpha virt. eigenvalues -- 1.46207 1.51066 1.60780 1.64794 1.65645 Alpha virt. eigenvalues -- 1.75793 1.86343 1.97254 2.23378 2.26201 Alpha virt. eigenvalues -- 2.66244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272753 0.405883 0.441123 -0.046076 -0.051685 0.441486 2 H 0.405883 0.464191 -0.040896 -0.002135 0.002196 -0.040881 3 C 0.441123 -0.040896 5.304136 0.389697 0.397092 -0.106051 4 H -0.046076 -0.002135 0.389697 0.470895 -0.023612 0.003064 5 H -0.051685 0.002196 0.397092 -0.023612 0.469726 0.000593 6 C 0.441486 -0.040881 -0.106051 0.003064 0.000593 5.304059 7 H -0.046122 -0.002139 0.003066 -0.000058 -0.000016 0.389725 8 H -0.051675 0.002194 0.000584 -0.000016 0.001814 0.397131 9 C -0.038427 0.000026 -0.036313 0.000512 -0.003744 -0.036214 10 H 0.000026 0.000003 0.000127 -0.000007 0.000267 0.000135 11 C -0.036333 0.000127 0.096642 -0.006597 -0.011847 -0.016866 12 H 0.000512 -0.000007 -0.006597 -0.000046 -0.000244 0.000124 13 H -0.003748 0.000267 -0.011853 -0.000244 0.000524 0.000324 14 C -0.036210 0.000135 -0.016860 0.000124 0.000323 0.096130 15 H 0.000512 -0.000007 0.000123 0.000000 -0.000005 -0.006561 16 H -0.003738 0.000264 0.000321 -0.000005 0.000002 -0.011841 7 8 9 10 11 12 1 C -0.046122 -0.051675 -0.038427 0.000026 -0.036333 0.000512 2 H -0.002139 0.002194 0.000026 0.000003 0.000127 -0.000007 3 C 0.003066 0.000584 -0.036313 0.000127 0.096642 -0.006597 4 H -0.000058 -0.000016 0.000512 -0.000007 -0.006597 -0.000046 5 H -0.000016 0.001814 -0.003744 0.000267 -0.011847 -0.000244 6 C 0.389725 0.397131 -0.036214 0.000135 -0.016866 0.000124 7 H 0.470955 -0.023617 0.000512 -0.000007 0.000124 0.000000 8 H -0.023617 0.469664 -0.003737 0.000264 0.000321 -0.000005 9 C 0.000512 -0.003737 5.272738 0.405882 0.441122 -0.046073 10 H -0.000007 0.000264 0.405882 0.464184 -0.040889 -0.002134 11 C 0.000124 0.000321 0.441122 -0.040889 5.304144 0.389699 12 H 0.000000 -0.000005 -0.046073 -0.002134 0.389699 0.470885 13 H -0.000005 0.000002 -0.051695 0.002196 0.397099 -0.023609 14 C -0.006565 -0.011835 0.441487 -0.040884 -0.106048 0.003063 15 H -0.000047 -0.000247 -0.046121 -0.002140 0.003066 -0.000058 16 H -0.000247 0.000523 -0.051667 0.002194 0.000585 -0.000016 13 14 15 16 1 C -0.003748 -0.036210 0.000512 -0.003738 2 H 0.000267 0.000135 -0.000007 0.000264 3 C -0.011853 -0.016860 0.000123 0.000321 4 H -0.000244 0.000124 0.000000 -0.000005 5 H 0.000524 0.000323 -0.000005 0.000002 6 C 0.000324 0.096130 -0.006561 -0.011841 7 H -0.000005 -0.006565 -0.000047 -0.000247 8 H 0.000002 -0.011835 -0.000247 0.000523 9 C -0.051695 0.441487 -0.046121 -0.051667 10 H 0.002196 -0.040884 -0.002140 0.002194 11 C 0.397099 -0.106048 0.003066 0.000585 12 H -0.023609 0.003063 -0.000058 -0.000016 13 H 0.469733 0.000593 -0.000016 0.001814 14 C 0.000593 5.304045 0.389725 0.397129 15 H -0.000016 0.389725 0.470959 -0.023621 16 H 0.001814 0.397129 -0.023621 0.469665 Mulliken atomic charges: 1 1 C -0.248281 2 H 0.210778 3 C -0.414342 4 H 0.214507 5 H 0.218617 6 C -0.414358 7 H 0.214444 8 H 0.218635 9 C -0.248287 10 H 0.210782 11 C -0.414349 12 H 0.214508 13 H 0.218619 14 C -0.414353 15 H 0.214439 16 H 0.218639 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037503 3 C 0.018782 6 C 0.018721 9 C -0.037504 11 C 0.018778 14 C 0.018726 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0014 Z= 0.0000 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9778 YY= -35.6208 ZZ= -36.6083 XY= 0.0028 XZ= -1.9061 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2421 YY= 3.1148 ZZ= 2.1274 XY= 0.0028 XZ= -1.9061 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.0071 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0124 XXZ= -0.0015 XZZ= -0.0007 YZZ= 0.0065 YYZ= 0.0002 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9616 YYYY= -307.7129 ZZZZ= -87.0925 XXXY= 0.0203 XXXZ= -13.5722 YYYX= 0.0063 YYYZ= 0.0047 ZZZX= -2.5975 ZZZY= 0.0014 XXYY= -116.4251 XXZZ= -78.7571 YYZZ= -68.7591 XXYZ= 0.0014 YYXZ= -4.1315 ZZXY= 0.0012 N-N= 2.277196465958D+02 E-N=-9.937121817279D+02 KE= 2.311160664380D+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 -0.000005934 0.000006088 -0.000010504 2 1 -0.000003823 0.000006030 0.000002383 3 6 -0.011082491 -0.000005359 -0.002646793 4 1 0.000018579 0.000006341 -0.000011215 5 1 -0.000002738 -0.000015709 0.000001893 6 6 -0.010935583 0.000000075 -0.002574471 7 1 0.000022474 0.000003787 0.000012305 8 1 -0.000005767 0.000003407 0.000007531 9 6 0.000006221 0.000009631 0.000010518 10 1 0.000006919 0.000000649 -0.000001769 11 6 0.011079633 0.000002653 0.002644729 12 1 -0.000020619 0.000003699 0.000010562 13 1 -0.000001404 -0.000023645 -0.000003354 14 6 0.010942788 0.000005202 0.002575718 15 1 -0.000018471 0.000001406 -0.000009221 16 1 0.000000217 -0.000004253 -0.000008312 ------------------------------------------------------------------- Cartesian Forces: Max 0.011082491 RMS 0.003266553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002345461 RMS 0.000463003 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006928 RMS(Int)= 0.00028421 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440362 0.000111 -0.304954 2 1 0 1.803531 -0.000723 -1.317806 3 6 0 1.070230 -1.207560 0.254579 4 1 0 1.358340 -2.129321 -0.216213 5 1 0 0.894848 -1.273493 1.311081 6 6 0 1.070478 1.208361 0.252783 7 1 0 1.357308 2.129261 -0.220153 8 1 0 0.895734 1.276244 1.309180 9 6 0 -1.440402 -0.000663 0.304933 10 1 0 -1.803739 -0.001677 1.317725 11 6 0 -1.069481 -1.208109 -0.254573 12 1 0 -1.357103 -2.130056 0.216138 13 1 0 -0.893938 -1.273820 -1.311060 14 6 0 -1.071188 1.207820 -0.252756 15 1 0 -1.358621 2.128542 0.220168 16 1 0 -0.896343 1.275886 -1.309124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.381501 2.113429 0.000000 4 H 2.132858 2.437751 1.074382 0.000000 5 H 2.128667 3.058871 1.072988 1.811048 0.000000 6 C 1.381214 2.113291 2.415921 3.382742 2.703782 7 H 2.132456 2.437373 3.382626 4.258584 3.759957 8 H 2.128512 3.058724 2.704055 3.760146 2.549737 9 C 2.944616 3.627173 2.786110 3.554677 2.843557 10 H 3.627297 4.467485 3.293043 4.108354 2.983275 11 C 2.785973 3.292787 2.199454 2.597001 2.512794 12 H 3.554568 4.108120 2.597002 2.749646 2.646484 13 H 2.843256 2.982811 2.512682 2.646380 3.174173 14 C 2.787323 3.295287 3.267587 4.128008 3.530977 15 H 3.555317 4.110759 4.126752 5.069685 4.223985 16 H 2.845374 2.986491 3.532716 4.227705 4.071016 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.072902 1.810952 0.000000 9 C 2.787288 3.555203 2.845441 0.000000 10 H 3.295363 4.110739 2.986689 1.075993 0.000000 11 C 3.267440 4.126564 3.532620 1.381505 2.113465 12 H 4.127895 5.069531 4.227634 2.132870 2.437821 13 H 3.530688 4.223641 4.070799 2.128611 3.058855 14 C 2.200524 2.597635 2.512590 1.381220 2.113273 15 H 2.597753 2.751391 2.644707 2.132461 2.437333 16 H 2.512468 2.644437 3.172862 2.128559 3.058737 11 12 13 14 15 11 C 0.000000 12 H 1.074374 0.000000 13 H 1.072986 1.811075 0.000000 14 C 2.415931 3.382754 2.703694 0.000000 15 H 3.382636 4.258600 3.759875 1.074245 0.000000 16 H 2.704125 3.760208 2.549708 1.072902 1.810927 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 -1.440362 0.000090 0.304955 2 1 0 -1.803531 -0.000746 1.317806 3 6 0 -1.070223 -1.207579 -0.254579 4 1 0 -1.358327 -2.129342 0.216213 5 1 0 -0.894840 -1.273511 -1.311081 6 6 0 -1.070485 1.208342 -0.252783 7 1 0 -1.357320 2.129240 0.220153 8 1 0 -0.895741 1.276225 -1.309179 9 6 0 1.440402 -0.000668 -0.304933 10 1 0 1.803739 -0.001680 -1.317724 11 6 0 1.069488 -1.208116 0.254573 12 1 0 1.357115 -2.130061 -0.216138 13 1 0 0.893946 -1.273828 1.311060 14 6 0 1.071182 1.207813 0.252756 15 1 0 1.358609 2.128537 -0.220168 16 1 0 0.896336 1.275879 1.309124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617002 3.6638691 2.3301376 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 227.7188200339 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) = -231.615185704 A.U. after 8 cycles Convg = 0.4274D-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 -0.000024924 0.000039278 0.000042937 2 1 -0.000005554 0.000002224 0.000004331 3 6 -0.011101884 -0.000055015 -0.002670104 4 1 -0.000006567 0.000093305 0.000035298 5 1 0.000016979 -0.000008215 -0.000053198 6 6 -0.010854495 -0.000073407 -0.002582405 7 1 0.000019083 0.000003935 0.000008237 8 1 -0.000014102 0.000002212 -0.000005060 9 6 0.000025262 0.000040986 -0.000042106 10 1 0.000008672 -0.000002734 -0.000003473 11 6 0.011099253 -0.000037844 0.002666029 12 1 0.000004006 0.000089093 -0.000035813 13 1 -0.000020665 -0.000019117 0.000052417 14 6 0.010861627 -0.000071210 0.002583638 15 1 -0.000015247 0.000001636 -0.000005041 16 1 0.000008556 -0.000005129 0.000004311 ------------------------------------------------------------------- Cartesian Forces: Max 0.011101884 RMS 0.003259191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002334025 RMS 0.000459791 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006932 RMS(Int)= 0.00028420 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440362 0.000033 -0.304954 2 1 0 1.803531 -0.000789 -1.317806 3 6 0 1.070502 -1.207585 0.254605 4 1 0 1.358477 -2.129251 -0.216136 5 1 0 0.894991 -1.273468 1.311022 6 6 0 1.070206 1.208336 0.252757 7 1 0 1.357170 2.129331 -0.220230 8 1 0 0.895591 1.276269 1.309239 9 6 0 -1.440402 -0.000739 0.304933 10 1 0 -1.803739 -0.001741 1.317724 11 6 0 -1.069752 -1.208127 -0.254603 12 1 0 -1.357241 -2.129980 0.216057 13 1 0 -0.894075 -1.273807 -1.311002 14 6 0 -1.070917 1.207803 -0.252726 15 1 0 -1.358483 2.128618 0.220249 16 1 0 -0.896206 1.275900 -1.309182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.381392 2.113330 0.000000 4 H 2.132708 2.437642 1.074241 0.000000 5 H 2.128523 3.058740 1.072922 1.810910 0.000000 6 C 1.381323 2.113390 2.415921 3.382668 2.703696 7 H 2.132607 2.437483 3.382700 4.258584 3.759971 8 H 2.128655 3.058856 2.704141 3.760132 2.549737 9 C 2.944616 3.627173 2.786332 3.554686 2.843609 10 H 3.627297 4.467484 3.293257 4.108361 2.983367 11 C 2.786191 3.292996 2.199996 2.597353 2.513099 12 H 3.554573 4.108122 2.597351 2.749893 2.646717 13 H 2.843308 2.982901 2.512981 2.646602 3.174235 14 C 2.787106 3.295078 3.267592 4.127859 3.530836 15 H 3.555312 4.110756 4.126911 5.069689 4.223993 16 H 2.845323 2.986401 3.532855 4.227694 4.071011 6 7 8 9 10 6 C 0.000000 7 H 1.074383 0.000000 8 H 1.072967 1.811090 0.000000 9 C 2.787065 3.555194 2.845389 0.000000 10 H 3.295148 4.110732 2.986597 1.075993 0.000000 11 C 3.267435 4.126713 3.532761 1.381394 2.113366 12 H 4.127735 5.069527 4.227627 2.132718 2.437711 13 H 3.530549 4.223653 4.070805 2.128479 3.058733 14 C 2.199982 2.597283 2.512285 1.381331 2.113371 15 H 2.597403 2.751144 2.644474 2.132614 2.437444 16 H 2.512170 2.644214 3.172801 2.128690 3.058859 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.072919 1.810929 0.000000 14 C 2.415931 3.382681 2.703629 0.000000 15 H 3.382709 4.258600 3.759907 1.074384 0.000000 16 H 2.704190 3.760176 2.549709 1.072968 1.811073 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 -1.440362 0.000057 0.304954 2 1 0 -1.803531 -0.000762 1.317806 3 6 0 -1.070511 -1.207564 -0.254605 4 1 0 -1.358493 -2.129227 0.216136 5 1 0 -0.895001 -1.273448 -1.311021 6 6 0 -1.070196 1.208357 -0.252757 7 1 0 -1.357153 2.129355 0.220230 8 1 0 -0.895581 1.276289 -1.309239 9 6 0 1.440402 -0.000737 -0.304933 10 1 0 1.803739 -0.001742 -1.317724 11 6 0 1.069743 -1.208123 0.254603 12 1 0 1.357224 -2.129978 -0.216057 13 1 0 0.894065 -1.273801 1.311002 14 6 0 1.070927 1.207807 0.252726 15 1 0 1.358499 2.128620 -0.220249 16 1 0 0.896216 1.275906 1.309182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616994 3.6638695 2.3301377 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 227.7188136336 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) = -231.615185543 A.U. after 7 cycles Convg = 0.9899D-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 -0.000024988 -0.000026516 0.000043150 2 1 -0.000005524 0.000009878 0.000004344 3 6 -0.011001500 0.000068038 -0.002654736 4 1 0.000015166 0.000006209 -0.000015280 5 1 -0.000011033 -0.000014566 -0.000010657 6 6 -0.010954813 0.000049384 -0.002598120 7 1 -0.000002621 -0.000083177 0.000059011 8 1 0.000013956 -0.000004226 -0.000047425 9 6 0.000025337 -0.000021183 -0.000042296 10 1 0.000008636 0.000004078 -0.000003487 11 6 0.010998471 0.000078891 0.002652663 12 1 -0.000017365 0.000003492 0.000014739 13 1 0.000006892 -0.000022811 0.000009232 14 6 0.010962217 0.000045437 0.002597316 15 1 0.000006219 -0.000083975 -0.000055798 16 1 -0.000019049 -0.000008953 0.000047343 ------------------------------------------------------------------- Cartesian Forces: Max 0.011001500 RMS 0.003258986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002323516 RMS 0.000459778 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 --- -0.02325 0.00452 0.01791 0.01863 0.02071 Eigenvalues --- 0.02535 0.03355 0.03812 0.03855 0.03919 Eigenvalues --- 0.04143 0.04219 0.04425 0.04914 0.04927 Eigenvalues --- 0.05012 0.05097 0.05630 0.05876 0.06217 Eigenvalues --- 0.06547 0.06582 0.06712 0.09484 0.09884 Eigenvalues --- 0.10293 0.10374 0.12328 0.25378 0.25540 Eigenvalues --- 0.25728 0.26713 0.27800 0.28265 0.28829 Eigenvalues --- 0.28834 0.32191 0.32760 0.33120 0.33527 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R23 R21 1 0.31187 -0.31161 0.23757 -0.23754 -0.23672 R12 R16 R25 R13 R22 1 0.23672 0.16373 -0.16352 0.16093 -0.16074 RFO step: Lambda0=1.171367777D-07 Lambda=-5.01135994D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.00853430 RMS(Int)= 0.00010932 Iteration 2 RMS(Cart)= 0.00007574 RMS(Int)= 0.00007490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 -0.00130 -0.00130 2.03203 R2 2.61042 0.00061 0.00000 0.00279 0.00266 2.61309 R3 2.61009 0.00061 0.00000 0.00301 0.00289 2.61297 R4 5.26523 -0.00135 0.00000 -0.07011 -0.07006 5.19516 R5 5.37315 -0.00056 0.00000 -0.03436 -0.03436 5.33879 R6 5.26737 -0.00134 0.00000 -0.07048 -0.07043 5.19694 R7 5.37705 -0.00056 0.00000 -0.03445 -0.03444 5.34261 R8 2.03002 0.00060 0.00000 0.00069 0.00065 2.03067 R9 2.02750 0.00040 0.00000 0.00084 0.00085 2.02836 R10 5.26550 -0.00137 0.00000 -0.07061 -0.07056 5.19494 R11 4.15739 -0.00235 0.00000 -0.10158 -0.10158 4.05581 R12 4.90825 -0.00137 0.00000 -0.07339 -0.07335 4.83490 R13 4.74881 -0.00112 0.00000 -0.05851 -0.05851 4.69030 R14 4.90826 -0.00138 0.00000 -0.07350 -0.07347 4.83479 R15 5.37372 -0.00056 0.00000 -0.03528 -0.03527 5.33845 R16 4.74903 -0.00115 0.00000 -0.05961 -0.05962 4.68941 R17 2.03003 0.00059 0.00000 0.00069 0.00065 2.03068 R18 2.02747 0.00039 0.00000 0.00084 0.00085 2.02832 R19 5.26730 -0.00136 0.00000 -0.07091 -0.07087 5.19643 R20 4.15839 -0.00231 0.00000 -0.10232 -0.10232 4.05607 R21 4.90901 -0.00135 0.00000 -0.07397 -0.07394 4.83507 R22 4.74784 -0.00110 0.00000 -0.05876 -0.05876 4.68908 R23 4.90879 -0.00136 0.00000 -0.07406 -0.07403 4.83476 R24 5.37718 -0.00056 0.00000 -0.03529 -0.03528 5.34190 R25 4.74807 -0.00113 0.00000 -0.05987 -0.05989 4.68818 R26 2.03333 0.00000 0.00000 -0.00118 -0.00118 2.03215 R27 2.61042 0.00063 0.00000 0.00279 0.00267 2.61309 R28 2.61009 0.00063 0.00000 0.00302 0.00290 2.61299 R29 2.03001 0.00058 0.00000 0.00065 0.00060 2.03061 R30 2.02750 0.00040 0.00000 0.00087 0.00089 2.02839 R31 2.03003 0.00058 0.00000 0.00065 0.00060 2.03063 R32 2.02747 0.00039 0.00000 0.00087 0.00089 2.02836 A1 2.06121 0.00003 0.00000 0.00000 -0.00002 2.06120 A2 2.06141 0.00003 0.00000 -0.00002 -0.00004 2.06137 A3 1.89731 0.00006 0.00000 0.00129 0.00128 1.89859 A4 1.51447 -0.00008 0.00000 -0.00227 -0.00225 1.51221 A5 1.89872 0.00006 0.00000 0.00122 0.00122 1.89994 A6 1.51609 -0.00008 0.00000 -0.00235 -0.00233 1.51376 A7 2.12873 -0.00015 0.00000 -0.00484 -0.00500 2.12374 A8 1.70105 -0.00001 0.00000 -0.00314 -0.00311 1.69793 A9 1.89123 0.00001 0.00000 -0.00366 -0.00371 1.88752 A10 1.70188 0.00000 0.00000 -0.00333 -0.00330 1.69858 A11 1.89110 0.00002 0.00000 -0.00380 -0.00385 1.88725 A12 0.89661 0.00044 0.00000 0.01262 0.01271 0.90933 A13 1.00145 0.00042 0.00000 0.01188 0.01191 1.01336 A14 1.00145 0.00043 0.00000 0.01190 0.01193 1.01338 A15 0.92945 0.00033 0.00000 0.00920 0.00918 0.93863 A16 2.09526 -0.00021 0.00000 -0.00797 -0.00812 2.08715 A17 2.09014 -0.00001 0.00000 -0.00144 -0.00170 2.08845 A18 1.44044 0.00001 0.00000 0.00318 0.00316 1.44359 A19 2.15886 0.00039 0.00000 0.01421 0.01427 2.17314 A20 2.00715 -0.00016 0.00000 -0.00716 -0.00752 1.99963 A21 2.24090 0.00052 0.00000 0.01838 0.01846 2.25936 A22 1.51011 0.00015 0.00000 0.00913 0.00911 1.51923 A23 1.48463 0.00010 0.00000 0.00510 0.00509 1.48972 A24 1.40999 0.00024 0.00000 0.01117 0.01112 1.42111 A25 2.07591 0.00062 0.00000 0.02284 0.02283 2.09874 A26 0.81175 0.00041 0.00000 0.01082 0.01091 0.82266 A27 0.82052 0.00040 0.00000 0.01167 0.01173 0.83225 A28 0.72375 0.00036 0.00000 0.00921 0.00923 0.73299 A29 2.09511 -0.00020 0.00000 -0.00806 -0.00820 2.08691 A30 2.09042 -0.00001 0.00000 -0.00146 -0.00172 2.08869 A31 1.43983 0.00000 0.00000 0.00326 0.00324 1.44307 A32 2.15946 0.00038 0.00000 0.01433 0.01440 2.17386 A33 2.00725 -0.00015 0.00000 -0.00721 -0.00757 1.99968 A34 2.24028 0.00052 0.00000 0.01850 0.01858 2.25886 A35 1.51123 0.00015 0.00000 0.00915 0.00913 1.52036 A36 1.48296 0.00010 0.00000 0.00517 0.00517 1.48812 A37 1.40771 0.00024 0.00000 0.01137 0.01132 1.41903 A38 2.07474 0.00061 0.00000 0.02307 0.02306 2.09780 A39 0.81141 0.00041 0.00000 0.01091 0.01100 0.82241 A40 0.82041 0.00040 0.00000 0.01175 0.01181 0.83223 A41 0.72375 0.00035 0.00000 0.00928 0.00930 0.73306 A42 0.89659 0.00043 0.00000 0.01270 0.01279 0.90939 A43 1.00138 0.00044 0.00000 0.01235 0.01239 1.01377 A44 1.89746 0.00006 0.00000 0.00116 0.00115 1.89861 A45 1.70190 0.00000 0.00000 -0.00315 -0.00312 1.69878 A46 1.00143 0.00044 0.00000 0.01236 0.01240 1.01383 A47 0.92939 0.00036 0.00000 0.01008 0.01008 0.93947 A48 1.51465 -0.00008 0.00000 -0.00247 -0.00245 1.51220 A49 1.89110 0.00004 0.00000 -0.00321 -0.00324 1.88786 A50 1.89884 0.00005 0.00000 0.00109 0.00109 1.89994 A51 1.70094 0.00000 0.00000 -0.00294 -0.00291 1.69803 A52 1.51622 -0.00008 0.00000 -0.00253 -0.00251 1.51371 A53 1.89107 0.00003 0.00000 -0.00304 -0.00308 1.88799 A54 2.06127 0.00002 0.00000 0.00003 0.00001 2.06128 A55 2.06137 0.00002 0.00000 0.00002 0.00000 2.06137 A56 2.12873 -0.00013 0.00000 -0.00483 -0.00498 2.12375 A57 0.81177 0.00040 0.00000 0.01081 0.01089 0.82266 A58 0.82055 0.00041 0.00000 0.01189 0.01197 0.83252 A59 1.44053 0.00000 0.00000 0.00301 0.00298 1.44351 A60 2.24095 0.00052 0.00000 0.01838 0.01846 2.25941 A61 0.72373 0.00035 0.00000 0.00912 0.00915 0.73288 A62 2.15899 0.00037 0.00000 0.01399 0.01406 2.17305 A63 1.51011 0.00016 0.00000 0.00919 0.00918 1.51929 A64 1.40988 0.00027 0.00000 0.01204 0.01201 1.42189 A65 1.48463 0.00009 0.00000 0.00479 0.00477 1.48941 A66 2.07576 0.00064 0.00000 0.02357 0.02359 2.09935 A67 2.09528 -0.00019 0.00000 -0.00805 -0.00818 2.08710 A68 2.09007 -0.00008 0.00000 -0.00228 -0.00257 2.08750 A69 2.00719 -0.00011 0.00000 -0.00643 -0.00679 2.00040 A70 0.81142 0.00040 0.00000 0.01090 0.01098 0.82240 A71 0.82037 0.00041 0.00000 0.01199 0.01206 0.83243 A72 1.43981 -0.00001 0.00000 0.00311 0.00308 1.44288 A73 2.24039 0.00052 0.00000 0.01849 0.01857 2.25897 A74 0.72377 0.00034 0.00000 0.00918 0.00921 0.73297 A75 2.15946 0.00037 0.00000 0.01414 0.01421 2.17366 A76 1.51133 0.00016 0.00000 0.00920 0.00918 1.52052 A77 1.40755 0.00027 0.00000 0.01225 0.01223 1.41978 A78 1.48311 0.00009 0.00000 0.00484 0.00482 1.48794 A79 2.07459 0.00063 0.00000 0.02380 0.02382 2.09841 A80 2.09510 -0.00019 0.00000 -0.00812 -0.00825 2.08685 A81 2.09049 -0.00008 0.00000 -0.00234 -0.00263 2.08786 A82 2.00720 -0.00010 0.00000 -0.00645 -0.00681 2.00039 D1 0.25183 0.00049 0.00000 0.02206 0.02202 0.27384 D2 2.92694 -0.00046 0.00000 -0.01991 -0.01989 2.90705 D3 -2.02367 -0.00008 0.00000 0.00051 0.00051 -2.02316 D4 -1.62525 0.00013 0.00000 0.00420 0.00423 -1.62102 D5 3.11984 0.00012 0.00000 0.00164 0.00161 3.12145 D6 -0.48824 -0.00083 0.00000 -0.04033 -0.04029 -0.52853 D7 0.84434 -0.00045 0.00000 -0.01990 -0.01989 0.82445 D8 1.24276 -0.00024 0.00000 -0.01621 -0.01617 1.22659 D9 2.27618 0.00057 0.00000 0.02147 0.02143 2.29761 D10 -1.33189 -0.00038 0.00000 -0.02051 -0.02048 -1.35237 D11 0.00069 0.00000 0.00000 -0.00008 -0.00008 0.00061 D12 0.39910 0.00021 0.00000 0.00361 0.00365 0.40275 D13 1.93474 0.00041 0.00000 0.01714 0.01709 1.95183 D14 -1.67333 -0.00053 0.00000 -0.02484 -0.02482 -1.69815 D15 -0.34075 -0.00015 0.00000 -0.00441 -0.00442 -0.34517 D16 0.05766 0.00005 0.00000 -0.00072 -0.00069 0.05697 D17 -0.25037 -0.00048 0.00000 -0.02229 -0.02224 -0.27261 D18 -2.92604 0.00045 0.00000 0.02009 0.02007 -2.90597 D19 2.02394 0.00008 0.00000 -0.00057 -0.00056 2.02337 D20 1.62869 -0.00013 0.00000 -0.00435 -0.00438 1.62431 D21 -3.11835 -0.00011 0.00000 -0.00187 -0.00184 -3.12019 D22 0.48916 0.00082 0.00000 0.04050 0.04047 0.52963 D23 -0.84405 0.00045 0.00000 0.01985 0.01983 -0.82421 D24 -1.23930 0.00024 0.00000 0.01606 0.01602 -1.22328 D25 -2.27365 -0.00056 0.00000 -0.02164 -0.02160 -2.29525 D26 1.33386 0.00037 0.00000 0.02073 0.02071 1.35457 D27 0.00065 -0.00001 0.00000 0.00008 0.00007 0.00073 D28 -0.39460 -0.00021 0.00000 -0.00371 -0.00374 -0.39834 D29 -1.93134 -0.00041 0.00000 -0.01737 -0.01732 -1.94866 D30 1.67618 0.00052 0.00000 0.02501 0.02499 1.70116 D31 0.34297 0.00015 0.00000 0.00435 0.00436 0.34732 D32 -0.05228 -0.00006 0.00000 0.00057 0.00054 -0.05174 D33 1.45245 -0.00014 0.00000 -0.00432 -0.00434 1.44811 D34 2.46726 -0.00005 0.00000 -0.00281 -0.00282 2.46444 D35 -2.15017 -0.00005 0.00000 0.00104 0.00105 -2.14912 D36 1.99107 0.00002 0.00000 0.00261 0.00265 1.99372 D37 -2.68188 -0.00008 0.00000 -0.00549 -0.00552 -2.68740 D38 -1.66707 0.00001 0.00000 -0.00398 -0.00400 -1.67107 D39 -0.00132 0.00001 0.00000 -0.00013 -0.00013 -0.00145 D40 -2.14326 0.00008 0.00000 0.00145 0.00147 -2.14179 D41 -3.09451 -0.00001 0.00000 -0.00105 -0.00103 -3.09554 D42 -2.07970 0.00007 0.00000 0.00046 0.00048 -2.07921 D43 -0.41394 0.00008 0.00000 0.00430 0.00435 -0.40959 D44 -2.55589 0.00015 0.00000 0.00588 0.00595 -2.54994 D45 2.73395 -0.00005 0.00000 -0.00192 -0.00189 2.73205 D46 -2.53443 0.00004 0.00000 -0.00040 -0.00038 -2.53480 D47 -0.86868 0.00004 0.00000 0.00344 0.00349 -0.86518 D48 -3.01062 0.00011 0.00000 0.00502 0.00509 -3.00553 D49 -1.45150 0.00013 0.00000 0.00436 0.00438 -1.44713 D50 -2.46665 0.00005 0.00000 0.00286 0.00288 -2.46377 D51 2.14738 0.00005 0.00000 -0.00090 -0.00091 2.14646 D52 -1.99492 -0.00002 0.00000 -0.00249 -0.00252 -1.99744 D53 2.68292 0.00008 0.00000 0.00544 0.00547 2.68839 D54 1.66778 -0.00001 0.00000 0.00394 0.00397 1.67174 D55 -0.00138 0.00000 0.00000 0.00018 0.00018 -0.00121 D56 2.13950 -0.00007 0.00000 -0.00141 -0.00143 2.13807 D57 3.09835 0.00000 0.00000 0.00091 0.00089 3.09924 D58 2.08320 -0.00008 0.00000 -0.00059 -0.00061 2.08259 D59 0.41404 -0.00008 0.00000 -0.00435 -0.00440 0.40964 D60 2.55493 -0.00014 0.00000 -0.00594 -0.00601 2.54892 D61 -2.72979 0.00004 0.00000 0.00176 0.00173 -2.72806 D62 2.53825 -0.00004 0.00000 0.00026 0.00023 2.53848 D63 0.86909 -0.00004 0.00000 -0.00351 -0.00356 0.86553 D64 3.00997 -0.00010 0.00000 -0.00510 -0.00517 3.00481 D65 -0.41398 0.00007 0.00000 0.00448 0.00453 -0.40946 D66 -0.86874 0.00004 0.00000 0.00379 0.00384 -0.86490 D67 -2.15026 -0.00005 0.00000 0.00126 0.00128 -2.14898 D68 -0.00138 0.00000 0.00000 0.00018 0.00018 -0.00121 D69 -2.55580 0.00015 0.00000 0.00582 0.00588 -2.54992 D70 -3.01056 0.00012 0.00000 0.00512 0.00519 -3.00537 D71 1.99111 0.00003 0.00000 0.00260 0.00263 1.99374 D72 -2.14320 0.00008 0.00000 0.00151 0.00153 -2.14167 D73 -3.09449 -0.00001 0.00000 -0.00097 -0.00095 -3.09544 D74 2.73394 -0.00004 0.00000 -0.00166 -0.00164 2.73230 D75 1.45242 -0.00013 0.00000 -0.00419 -0.00420 1.44822 D76 -2.68189 -0.00008 0.00000 -0.00527 -0.00530 -2.68719 D77 -2.07961 0.00008 0.00000 0.00078 0.00081 -2.07880 D78 -2.53437 0.00005 0.00000 0.00009 0.00012 -2.53425 D79 2.46730 -0.00003 0.00000 -0.00243 -0.00244 2.46486 D80 -1.66701 0.00001 0.00000 -0.00352 -0.00354 -1.67055 D81 2.02029 0.00006 0.00000 -0.00036 -0.00029 2.02000 D82 0.94517 -0.00033 0.00000 -0.01088 -0.01106 0.93411 D83 0.41408 -0.00007 0.00000 -0.00453 -0.00457 0.40950 D84 0.86909 -0.00004 0.00000 -0.00384 -0.00389 0.86520 D85 2.14750 0.00005 0.00000 -0.00113 -0.00115 2.14636 D86 -0.00132 0.00001 0.00000 -0.00013 -0.00013 -0.00145 D87 2.55495 -0.00015 0.00000 -0.00589 -0.00596 2.54899 D88 3.00996 -0.00011 0.00000 -0.00520 -0.00527 3.00469 D89 -1.99481 -0.00002 0.00000 -0.00250 -0.00253 -1.99734 D90 2.13956 -0.00007 0.00000 -0.00150 -0.00152 2.13804 D91 3.09836 0.00000 0.00000 0.00082 0.00080 3.09916 D92 -2.72982 0.00004 0.00000 0.00151 0.00149 -2.72833 D93 -1.45140 0.00013 0.00000 0.00421 0.00423 -1.44717 D94 2.68296 0.00008 0.00000 0.00522 0.00524 2.68821 D95 2.08325 -0.00009 0.00000 -0.00094 -0.00096 2.08229 D96 2.53826 -0.00006 0.00000 -0.00025 -0.00028 2.53799 D97 -2.46651 0.00003 0.00000 0.00246 0.00247 -2.46404 D98 1.66786 -0.00001 0.00000 0.00346 0.00348 1.67134 D99 -2.01700 -0.00007 0.00000 0.00018 0.00012 -2.01688 D100 -0.94829 0.00033 0.00000 0.01115 0.01132 -0.93697 D101 0.00065 -0.00001 0.00000 0.00008 0.00007 0.00073 D102 0.39906 0.00019 0.00000 0.00378 0.00381 0.40287 D103 2.27627 0.00056 0.00000 0.02149 0.02145 2.29772 D104 -1.33181 -0.00038 0.00000 -0.02074 -0.02071 -1.35252 D105 -0.34080 -0.00015 0.00000 -0.00410 -0.00410 -0.34490 D106 0.05761 0.00004 0.00000 -0.00039 -0.00037 0.05724 D107 1.93481 0.00041 0.00000 0.01732 0.01727 1.95209 D108 -1.67327 -0.00053 0.00000 -0.02491 -0.02488 -1.69815 D109 -2.02381 -0.00008 0.00000 0.00068 0.00068 -2.02314 D110 -1.62540 0.00011 0.00000 0.00438 0.00441 -1.62099 D111 0.25181 0.00049 0.00000 0.02209 0.02205 0.27385 D112 2.92691 -0.00045 0.00000 -0.02014 -0.02010 2.90680 D113 0.84426 -0.00045 0.00000 -0.01942 -0.01942 0.82485 D114 1.24268 -0.00026 0.00000 -0.01572 -0.01569 1.22699 D115 3.11988 0.00012 0.00000 0.00199 0.00196 3.12184 D116 -0.48820 -0.00082 0.00000 -0.04024 -0.04020 -0.52840 D117 0.00069 0.00000 0.00000 -0.00008 -0.00008 0.00061 D118 -0.39454 -0.00019 0.00000 -0.00387 -0.00390 -0.39845 D119 -2.27374 -0.00056 0.00000 -0.02166 -0.02162 -2.29537 D120 1.33375 0.00037 0.00000 0.02098 0.02094 1.35469 D121 0.34297 0.00015 0.00000 0.00405 0.00405 0.34702 D122 -0.05226 -0.00004 0.00000 0.00025 0.00023 -0.05203 D123 -1.93146 -0.00041 0.00000 -0.01754 -0.01749 -1.94895 D124 1.67603 0.00052 0.00000 0.02511 0.02507 1.70111 D125 2.02415 0.00008 0.00000 -0.00075 -0.00074 2.02340 D126 1.62892 -0.00011 0.00000 -0.00454 -0.00457 1.62435 D127 -0.25028 -0.00048 0.00000 -0.02233 -0.02229 -0.27257 D128 -2.92598 0.00045 0.00000 0.02031 0.02028 -2.90570 D129 -0.84392 0.00045 0.00000 0.01936 0.01935 -0.82456 D130 -1.23914 0.00026 0.00000 0.01556 0.01553 -1.22362 D131 -3.11834 -0.00011 0.00000 -0.00223 -0.00219 -3.12054 D132 0.48915 0.00082 0.00000 0.04042 0.04037 0.52952 Item Value Threshold Converged? Maximum Force 0.002345 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.051079 0.001800 NO RMS Displacement 0.008531 0.001200 NO Predicted change in Energy=-2.047801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426139 0.000058 -0.304560 2 1 0 1.790026 -0.000711 -1.316422 3 6 0 1.043778 -1.207130 0.250950 4 1 0 1.344808 -2.125958 -0.217951 5 1 0 0.884766 -1.277774 1.310114 6 6 0 1.043547 1.207901 0.249220 7 1 0 1.343530 2.125985 -0.221810 8 1 0 0.885448 1.280515 1.308367 9 6 0 -1.425818 -0.000714 0.304697 10 1 0 -1.789682 -0.001673 1.316633 11 6 0 -1.042951 -1.207675 -0.250970 12 1 0 -1.343573 -2.126636 0.217862 13 1 0 -0.884416 -1.277205 -1.310295 14 6 0 -1.044160 1.207380 -0.249205 15 1 0 -1.344812 2.125221 0.221821 16 1 0 -0.886614 1.279218 -1.308506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075304 0.000000 3 C 1.382785 2.113998 0.000000 4 H 2.129333 2.433419 1.074585 0.000000 5 H 2.129110 3.057626 1.073361 1.807219 0.000000 6 C 1.382726 2.114050 2.415032 3.379885 2.707265 7 H 2.129140 2.433181 3.379794 4.251945 3.760695 8 H 2.129189 3.057665 2.707689 3.760946 2.558290 9 C 2.916307 3.601344 2.749042 3.530750 2.824985 10 H 3.601357 4.443792 3.258420 4.085654 2.963299 11 C 2.749162 3.258483 2.146243 2.558462 2.481529 12 H 3.530872 4.085710 2.558521 2.723477 2.622800 13 H 2.825167 2.963464 2.482001 2.623554 3.161732 14 C 2.750103 3.260529 3.231021 4.101132 3.511156 15 H 3.531510 4.088152 4.100095 5.049751 4.211386 16 H 2.827187 2.966932 3.512869 4.214710 4.066100 6 7 8 9 10 6 C 0.000000 7 H 1.074587 0.000000 8 H 1.073340 1.807235 0.000000 9 C 2.749834 3.531195 2.826810 0.000000 10 H 3.260311 4.087879 2.966546 1.075367 0.000000 11 C 3.230893 4.099930 3.513025 1.382790 2.114102 12 H 4.101032 5.049616 4.215023 2.129284 2.433471 13 H 3.510681 4.210730 4.065925 2.128554 3.057325 14 C 2.146381 2.558447 2.480880 1.382736 2.114110 15 H 2.558611 2.724700 2.620720 2.129092 2.433147 16 H 2.481355 2.621348 3.160416 2.128706 3.057380 11 12 13 14 15 11 C 0.000000 12 H 1.074554 0.000000 13 H 1.073376 1.807656 0.000000 14 C 2.415056 3.379861 2.706398 0.000000 15 H 3.379771 4.251860 3.759767 1.074565 0.000000 16 H 2.706928 3.760113 2.556425 1.073359 1.807641 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 -1.427235 0.000086 0.299117 2 1 0 -1.794989 -0.000678 1.309580 3 6 0 -1.042774 -1.207109 -0.254929 4 1 0 -1.345612 -2.125932 0.212817 5 1 0 -0.879713 -1.277753 -1.313477 6 6 0 -1.042506 1.207922 -0.253194 7 1 0 -1.344272 2.126011 0.216687 8 1 0 -0.880357 1.280536 -1.311728 9 6 0 1.427031 -0.000737 -0.299228 10 1 0 1.794762 -0.001701 -1.309766 11 6 0 1.042020 -1.207692 0.254968 12 1 0 1.344417 -2.126658 -0.212711 13 1 0 0.879434 -1.277221 1.313679 14 6 0 1.043280 1.207363 0.253212 15 1 0 1.345747 2.125200 -0.216659 16 1 0 0.881685 1.279202 1.311903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5685022 3.7768639 2.3750371 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 228.9777869992 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) = -231.617167015 A.U. after 10 cycles Convg = 0.7816D-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 0.000696253 0.000002828 0.000533539 2 1 0.000147719 0.000007335 -0.000447666 3 6 -0.007893443 -0.000471907 -0.002245031 4 1 -0.000380431 -0.000285823 -0.000164169 5 1 -0.000411821 0.000275928 -0.000106802 6 6 -0.007842203 0.000475085 -0.002203763 7 1 -0.000372027 0.000295794 -0.000138632 8 1 -0.000402221 -0.000293929 -0.000093351 9 6 -0.000765261 0.000006778 -0.000401454 10 1 -0.000118560 0.000002771 0.000418029 11 6 0.007863562 -0.000313929 0.002209588 12 1 0.000390640 -0.000316329 0.000126467 13 1 0.000445293 0.000162621 0.000125489 14 6 0.007819506 0.000323395 0.002169931 15 1 0.000387955 0.000321572 0.000103593 16 1 0.000435040 -0.000192191 0.000114233 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893443 RMS 0.002375565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001760665 RMS 0.000361262 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 --- -0.02320 0.00547 0.01777 0.01871 0.02061 Eigenvalues --- 0.02491 0.03325 0.03786 0.03820 0.03953 Eigenvalues --- 0.04164 0.04201 0.04438 0.04931 0.04939 Eigenvalues --- 0.04967 0.05135 0.05664 0.05905 0.06190 Eigenvalues --- 0.06619 0.06643 0.06732 0.09517 0.09958 Eigenvalues --- 0.10323 0.10425 0.12444 0.25154 0.25343 Eigenvalues --- 0.25470 0.26571 0.27524 0.28017 0.28537 Eigenvalues --- 0.28642 0.32052 0.32616 0.32934 0.33393 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R20 R11 R23 R14 R21 1 -0.31228 0.31218 -0.23742 0.23715 -0.23658 R12 R25 R16 R22 R13 1 0.23628 -0.16373 0.16366 -0.16092 0.16084 RFO step: Lambda0=1.638243533D-08 Lambda=-3.03289431D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.00857119 RMS(Int)= 0.00010108 Iteration 2 RMS(Cart)= 0.00007251 RMS(Int)= 0.00006725 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03203 0.00047 0.00000 0.00071 0.00071 2.03274 R2 2.61309 0.00076 0.00000 0.00462 0.00450 2.61759 R3 2.61297 0.00077 0.00000 0.00472 0.00460 2.61758 R4 5.19516 -0.00073 0.00000 -0.06469 -0.06466 5.13050 R5 5.33879 -0.00042 0.00000 -0.03759 -0.03754 5.30125 R6 5.19694 -0.00072 0.00000 -0.06493 -0.06490 5.13204 R7 5.34261 -0.00043 0.00000 -0.03775 -0.03770 5.30491 R8 2.03067 0.00062 0.00000 0.00133 0.00126 2.03193 R9 2.02836 0.00031 0.00000 0.00135 0.00130 2.02966 R10 5.19494 -0.00073 0.00000 -0.06508 -0.06506 5.12988 R11 4.05581 -0.00176 0.00000 -0.10043 -0.10046 3.95535 R12 4.83490 -0.00110 0.00000 -0.07460 -0.07457 4.76033 R13 4.69030 -0.00101 0.00000 -0.06452 -0.06449 4.62581 R14 4.83479 -0.00110 0.00000 -0.07447 -0.07444 4.76035 R15 5.33845 -0.00044 0.00000 -0.03881 -0.03877 5.29968 R16 4.68941 -0.00101 0.00000 -0.06533 -0.06531 4.62410 R17 2.03068 0.00062 0.00000 0.00133 0.00126 2.03194 R18 2.02832 0.00031 0.00000 0.00136 0.00131 2.02963 R19 5.19643 -0.00072 0.00000 -0.06523 -0.06521 5.13123 R20 4.05607 -0.00175 0.00000 -0.10068 -0.10072 3.95535 R21 4.83507 -0.00109 0.00000 -0.07481 -0.07478 4.76030 R22 4.68908 -0.00099 0.00000 -0.06440 -0.06438 4.62471 R23 4.83476 -0.00109 0.00000 -0.07461 -0.07459 4.76017 R24 5.34190 -0.00044 0.00000 -0.03885 -0.03881 5.30309 R25 4.68818 -0.00100 0.00000 -0.06522 -0.06520 4.62298 R26 2.03215 0.00043 0.00000 0.00067 0.00067 2.03282 R27 2.61309 0.00077 0.00000 0.00462 0.00451 2.61761 R28 2.61299 0.00077 0.00000 0.00472 0.00461 2.61760 R29 2.03061 0.00063 0.00000 0.00133 0.00126 2.03187 R30 2.02839 0.00033 0.00000 0.00134 0.00130 2.02969 R31 2.03063 0.00063 0.00000 0.00134 0.00126 2.03189 R32 2.02836 0.00032 0.00000 0.00135 0.00131 2.02966 A1 2.06120 0.00000 0.00000 -0.00063 -0.00064 2.06055 A2 2.06137 0.00000 0.00000 -0.00066 -0.00068 2.06069 A3 1.89859 0.00006 0.00000 0.00179 0.00179 1.90038 A4 1.51221 -0.00004 0.00000 -0.00183 -0.00181 1.51040 A5 1.89994 0.00006 0.00000 0.00169 0.00169 1.90162 A6 1.51376 -0.00004 0.00000 -0.00194 -0.00192 1.51184 A7 2.12374 -0.00009 0.00000 -0.00458 -0.00479 2.11895 A8 1.69793 0.00000 0.00000 -0.00402 -0.00399 1.69394 A9 1.88752 -0.00003 0.00000 -0.00513 -0.00517 1.88234 A10 1.69858 0.00000 0.00000 -0.00411 -0.00408 1.69449 A11 1.88725 -0.00002 0.00000 -0.00512 -0.00516 1.88209 A12 0.90933 0.00040 0.00000 0.01265 0.01272 0.92205 A13 1.01336 0.00036 0.00000 0.01170 0.01173 1.02509 A14 1.01338 0.00036 0.00000 0.01174 0.01176 1.02515 A15 0.93863 0.00027 0.00000 0.00870 0.00869 0.94732 A16 2.08715 -0.00006 0.00000 -0.00558 -0.00574 2.08141 A17 2.08845 -0.00019 0.00000 -0.00488 -0.00507 2.08338 A18 1.44359 0.00001 0.00000 0.00404 0.00401 1.44761 A19 2.17314 0.00039 0.00000 0.01628 0.01637 2.18951 A20 1.99963 0.00002 0.00000 -0.00582 -0.00610 1.99353 A21 2.25936 0.00032 0.00000 0.01679 0.01686 2.27622 A22 1.51923 -0.00005 0.00000 0.00602 0.00598 1.52521 A23 1.48972 0.00002 0.00000 0.00470 0.00468 1.49439 A24 1.42111 0.00013 0.00000 0.00885 0.00881 1.42992 A25 2.09874 0.00042 0.00000 0.02005 0.02011 2.11885 A26 0.82266 0.00040 0.00000 0.01175 0.01185 0.83451 A27 0.83225 0.00032 0.00000 0.01154 0.01161 0.84386 A28 0.73299 0.00035 0.00000 0.01037 0.01043 0.74342 A29 2.08691 -0.00006 0.00000 -0.00560 -0.00577 2.08115 A30 2.08869 -0.00020 0.00000 -0.00495 -0.00514 2.08355 A31 1.44307 0.00000 0.00000 0.00408 0.00405 1.44712 A32 2.17386 0.00039 0.00000 0.01627 0.01636 2.19023 A33 1.99968 0.00002 0.00000 -0.00582 -0.00610 1.99358 A34 2.25886 0.00032 0.00000 0.01686 0.01693 2.27579 A35 1.52036 -0.00005 0.00000 0.00599 0.00595 1.52631 A36 1.48812 0.00003 0.00000 0.00484 0.00482 1.49294 A37 1.41903 0.00014 0.00000 0.00910 0.00905 1.42809 A38 2.09780 0.00042 0.00000 0.02024 0.02029 2.11810 A39 0.82241 0.00040 0.00000 0.01179 0.01189 0.83430 A40 0.83223 0.00032 0.00000 0.01154 0.01161 0.84384 A41 0.73306 0.00035 0.00000 0.01039 0.01045 0.74351 A42 0.90939 0.00040 0.00000 0.01276 0.01283 0.92222 A43 1.01377 0.00035 0.00000 0.01200 0.01203 1.02581 A44 1.89861 0.00006 0.00000 0.00163 0.00163 1.90024 A45 1.69878 0.00000 0.00000 -0.00398 -0.00396 1.69482 A46 1.01383 0.00036 0.00000 0.01202 0.01206 1.02588 A47 0.93947 0.00026 0.00000 0.00915 0.00915 0.94862 A48 1.51220 -0.00004 0.00000 -0.00208 -0.00206 1.51014 A49 1.88786 -0.00003 0.00000 -0.00475 -0.00478 1.88307 A50 1.89994 0.00006 0.00000 0.00154 0.00153 1.90147 A51 1.69803 0.00000 0.00000 -0.00386 -0.00384 1.69419 A52 1.51371 -0.00004 0.00000 -0.00217 -0.00216 1.51155 A53 1.88799 -0.00003 0.00000 -0.00472 -0.00475 1.88324 A54 2.06128 0.00000 0.00000 -0.00052 -0.00054 2.06073 A55 2.06137 0.00000 0.00000 -0.00052 -0.00055 2.06082 A56 2.12375 -0.00009 0.00000 -0.00476 -0.00494 2.11881 A57 0.82266 0.00040 0.00000 0.01171 0.01180 0.83446 A58 0.83252 0.00031 0.00000 0.01158 0.01166 0.84418 A59 1.44351 0.00000 0.00000 0.00389 0.00387 1.44738 A60 2.25941 0.00032 0.00000 0.01664 0.01671 2.27612 A61 0.73288 0.00035 0.00000 0.01042 0.01048 0.74335 A62 2.17305 0.00039 0.00000 0.01607 0.01615 2.18921 A63 1.51929 -0.00005 0.00000 0.00596 0.00592 1.52521 A64 1.42189 0.00012 0.00000 0.00935 0.00932 1.43121 A65 1.48941 0.00003 0.00000 0.00452 0.00448 1.49389 A66 2.09935 0.00041 0.00000 0.02064 0.02071 2.12005 A67 2.08710 -0.00006 0.00000 -0.00561 -0.00576 2.08135 A68 2.08750 -0.00017 0.00000 -0.00496 -0.00517 2.08233 A69 2.00040 -0.00001 0.00000 -0.00581 -0.00608 1.99432 A70 0.82240 0.00040 0.00000 0.01175 0.01184 0.83424 A71 0.83243 0.00031 0.00000 0.01160 0.01168 0.84411 A72 1.44288 0.00000 0.00000 0.00397 0.00394 1.44682 A73 2.25897 0.00032 0.00000 0.01670 0.01677 2.27573 A74 0.73297 0.00035 0.00000 0.01043 0.01049 0.74346 A75 2.17366 0.00039 0.00000 0.01610 0.01618 2.18984 A76 1.52052 -0.00005 0.00000 0.00590 0.00587 1.52638 A77 1.41978 0.00013 0.00000 0.00961 0.00958 1.42936 A78 1.48794 0.00003 0.00000 0.00462 0.00459 1.49252 A79 2.09841 0.00042 0.00000 0.02083 0.02090 2.11930 A80 2.08685 -0.00005 0.00000 -0.00562 -0.00578 2.08107 A81 2.08786 -0.00018 0.00000 -0.00507 -0.00529 2.08257 A82 2.00039 0.00000 0.00000 -0.00579 -0.00606 1.99433 D1 0.27384 0.00030 0.00000 0.02153 0.02151 0.29535 D2 2.90705 -0.00021 0.00000 -0.01575 -0.01570 2.89135 D3 -2.02316 -0.00007 0.00000 0.00069 0.00068 -2.02249 D4 -1.62102 0.00010 0.00000 0.00428 0.00428 -1.61674 D5 3.12145 -0.00007 0.00000 -0.00135 -0.00134 3.12011 D6 -0.52853 -0.00058 0.00000 -0.03862 -0.03855 -0.56708 D7 0.82445 -0.00044 0.00000 -0.02219 -0.02217 0.80228 D8 1.22659 -0.00027 0.00000 -0.01860 -0.01857 1.20802 D9 2.29761 0.00037 0.00000 0.02068 0.02067 2.31828 D10 -1.35237 -0.00014 0.00000 -0.01660 -0.01654 -1.36891 D11 0.00061 0.00000 0.00000 -0.00016 -0.00016 0.00044 D12 0.40275 0.00017 0.00000 0.00343 0.00344 0.40619 D13 1.95183 0.00023 0.00000 0.01604 0.01601 1.96784 D14 -1.69815 -0.00028 0.00000 -0.02124 -0.02120 -1.71935 D15 -0.34517 -0.00013 0.00000 -0.00481 -0.00482 -0.34999 D16 0.05697 0.00004 0.00000 -0.00122 -0.00121 0.05576 D17 -0.27261 -0.00030 0.00000 -0.02166 -0.02163 -0.29424 D18 -2.90597 0.00021 0.00000 0.01583 0.01578 -2.89019 D19 2.02337 0.00007 0.00000 -0.00071 -0.00070 2.02267 D20 1.62431 -0.00010 0.00000 -0.00445 -0.00446 1.61985 D21 -3.12019 0.00008 0.00000 0.00121 0.00121 -3.11898 D22 0.52963 0.00058 0.00000 0.03870 0.03863 0.56826 D23 -0.82421 0.00044 0.00000 0.02216 0.02214 -0.80207 D24 -1.22328 0.00027 0.00000 0.01842 0.01839 -1.20489 D25 -2.29525 -0.00037 0.00000 -0.02086 -0.02084 -2.31610 D26 1.35457 0.00014 0.00000 0.01663 0.01657 1.37114 D27 0.00073 0.00000 0.00000 0.00009 0.00009 0.00082 D28 -0.39834 -0.00017 0.00000 -0.00365 -0.00367 -0.40201 D29 -1.94866 -0.00024 0.00000 -0.01629 -0.01626 -1.96492 D30 1.70116 0.00027 0.00000 0.02120 0.02115 1.72232 D31 0.34732 0.00013 0.00000 0.00466 0.00467 0.35199 D32 -0.05174 -0.00004 0.00000 0.00092 0.00091 -0.05083 D33 1.44811 -0.00014 0.00000 -0.00465 -0.00470 1.44342 D34 2.46444 0.00001 0.00000 -0.00145 -0.00146 2.46298 D35 -2.14912 -0.00002 0.00000 0.00192 0.00193 -2.14718 D36 1.99372 -0.00006 0.00000 -0.00025 -0.00024 1.99348 D37 -2.68740 -0.00012 0.00000 -0.00673 -0.00678 -2.69418 D38 -1.67107 0.00003 0.00000 -0.00353 -0.00355 -1.67462 D39 -0.00145 0.00000 0.00000 -0.00015 -0.00015 -0.00160 D40 -2.14179 -0.00005 0.00000 -0.00232 -0.00233 -2.14412 D41 -3.09554 -0.00002 0.00000 -0.00111 -0.00111 -3.09665 D42 -2.07921 0.00013 0.00000 0.00210 0.00213 -2.07709 D43 -0.40959 0.00010 0.00000 0.00547 0.00552 -0.40407 D44 -2.54994 0.00005 0.00000 0.00330 0.00335 -2.54659 D45 2.73205 -0.00004 0.00000 -0.00221 -0.00222 2.72984 D46 -2.53480 0.00011 0.00000 0.00100 0.00102 -2.53379 D47 -0.86518 0.00008 0.00000 0.00437 0.00441 -0.86077 D48 -3.00553 0.00003 0.00000 0.00220 0.00224 -3.00329 D49 -1.44713 0.00014 0.00000 0.00465 0.00469 -1.44244 D50 -2.46377 -0.00001 0.00000 0.00146 0.00148 -2.46230 D51 2.14646 0.00002 0.00000 -0.00170 -0.00171 2.14475 D52 -1.99744 0.00007 0.00000 0.00050 0.00049 -1.99695 D53 2.68839 0.00012 0.00000 0.00668 0.00674 2.69513 D54 1.67174 -0.00003 0.00000 0.00350 0.00353 1.67527 D55 -0.00121 0.00000 0.00000 0.00034 0.00034 -0.00087 D56 2.13807 0.00005 0.00000 0.00253 0.00254 2.14061 D57 3.09924 0.00002 0.00000 0.00085 0.00085 3.10009 D58 2.08259 -0.00013 0.00000 -0.00233 -0.00236 2.08023 D59 0.40964 -0.00010 0.00000 -0.00549 -0.00555 0.40410 D60 2.54892 -0.00005 0.00000 -0.00330 -0.00334 2.54558 D61 -2.72806 0.00003 0.00000 0.00193 0.00194 -2.72612 D62 2.53848 -0.00011 0.00000 -0.00126 -0.00128 2.53720 D63 0.86553 -0.00008 0.00000 -0.00442 -0.00446 0.86107 D64 3.00481 -0.00003 0.00000 -0.00222 -0.00226 3.00255 D65 -0.40946 0.00010 0.00000 0.00576 0.00581 -0.40364 D66 -0.86490 0.00008 0.00000 0.00469 0.00474 -0.86016 D67 -2.14898 -0.00001 0.00000 0.00227 0.00228 -2.14670 D68 -0.00121 0.00000 0.00000 0.00034 0.00034 -0.00087 D69 -2.54992 0.00006 0.00000 0.00337 0.00341 -2.54651 D70 -3.00537 0.00004 0.00000 0.00230 0.00234 -3.00303 D71 1.99374 -0.00005 0.00000 -0.00012 -0.00012 1.99362 D72 -2.14167 -0.00004 0.00000 -0.00205 -0.00206 -2.14373 D73 -3.09544 -0.00002 0.00000 -0.00094 -0.00093 -3.09637 D74 2.73230 -0.00004 0.00000 -0.00200 -0.00201 2.73030 D75 1.44822 -0.00013 0.00000 -0.00443 -0.00447 1.44376 D76 -2.68719 -0.00012 0.00000 -0.00635 -0.00641 -2.69360 D77 -2.07880 0.00012 0.00000 0.00220 0.00223 -2.07658 D78 -2.53425 0.00010 0.00000 0.00113 0.00116 -2.53309 D79 2.46486 0.00001 0.00000 -0.00130 -0.00130 2.46355 D80 -1.67055 0.00002 0.00000 -0.00322 -0.00324 -1.67380 D81 2.02000 0.00013 0.00000 0.00160 0.00165 2.02165 D82 0.93411 -0.00035 0.00000 -0.01200 -0.01216 0.92195 D83 0.40950 -0.00010 0.00000 -0.00578 -0.00583 0.40367 D84 0.86520 -0.00008 0.00000 -0.00472 -0.00477 0.86043 D85 2.14636 0.00002 0.00000 -0.00205 -0.00207 2.14429 D86 -0.00145 0.00000 0.00000 -0.00015 -0.00015 -0.00160 D87 2.54899 -0.00006 0.00000 -0.00339 -0.00344 2.54556 D88 3.00469 -0.00004 0.00000 -0.00234 -0.00238 3.00231 D89 -1.99734 0.00006 0.00000 0.00033 0.00032 -1.99701 D90 2.13804 0.00004 0.00000 0.00223 0.00224 2.14028 D91 3.09916 0.00001 0.00000 0.00067 0.00067 3.09983 D92 -2.72833 0.00003 0.00000 0.00172 0.00173 -2.72660 D93 -1.44717 0.00013 0.00000 0.00440 0.00443 -1.44274 D94 2.68821 0.00011 0.00000 0.00630 0.00635 2.69456 D95 2.08229 -0.00013 0.00000 -0.00247 -0.00250 2.07979 D96 2.53799 -0.00011 0.00000 -0.00141 -0.00144 2.53655 D97 -2.46404 -0.00001 0.00000 0.00126 0.00127 -2.46278 D98 1.67134 -0.00003 0.00000 0.00316 0.00318 1.67452 D99 -2.01688 -0.00014 0.00000 -0.00188 -0.00193 -2.01881 D100 -0.93697 0.00036 0.00000 0.01232 0.01247 -0.92449 D101 0.00073 0.00000 0.00000 0.00009 0.00009 0.00082 D102 0.40287 0.00016 0.00000 0.00370 0.00371 0.40658 D103 2.29772 0.00036 0.00000 0.02065 0.02064 2.31835 D104 -1.35252 -0.00015 0.00000 -0.01679 -0.01673 -1.36925 D105 -0.34490 -0.00013 0.00000 -0.00452 -0.00453 -0.34943 D106 0.05724 0.00003 0.00000 -0.00090 -0.00090 0.05634 D107 1.95209 0.00023 0.00000 0.01605 0.01602 1.96811 D108 -1.69815 -0.00028 0.00000 -0.02139 -0.02134 -1.71949 D109 -2.02314 -0.00006 0.00000 0.00098 0.00097 -2.02216 D110 -1.62099 0.00010 0.00000 0.00460 0.00460 -1.61639 D111 0.27385 0.00030 0.00000 0.02155 0.02152 0.29538 D112 2.90680 -0.00021 0.00000 -0.01589 -0.01584 2.89096 D113 0.82485 -0.00044 0.00000 -0.02163 -0.02161 0.80323 D114 1.22699 -0.00028 0.00000 -0.01802 -0.01799 1.20900 D115 3.12184 -0.00008 0.00000 -0.00107 -0.00107 3.12077 D116 -0.52840 -0.00059 0.00000 -0.03851 -0.03843 -0.56683 D117 0.00061 0.00000 0.00000 -0.00016 -0.00016 0.00044 D118 -0.39845 -0.00017 0.00000 -0.00393 -0.00394 -0.40239 D119 -2.29537 -0.00037 0.00000 -0.02083 -0.02082 -2.31618 D120 1.35469 0.00014 0.00000 0.01683 0.01677 1.37146 D121 0.34702 0.00013 0.00000 0.00438 0.00438 0.35141 D122 -0.05203 -0.00004 0.00000 0.00061 0.00061 -0.05142 D123 -1.94895 -0.00023 0.00000 -0.01629 -0.01627 -1.96522 D124 1.70111 0.00027 0.00000 0.02137 0.02132 1.72243 D125 2.02340 0.00007 0.00000 -0.00103 -0.00102 2.02238 D126 1.62435 -0.00010 0.00000 -0.00479 -0.00480 1.61955 D127 -0.27257 -0.00030 0.00000 -0.02170 -0.02167 -0.29424 D128 -2.90570 0.00021 0.00000 0.01597 0.01592 -2.88978 D129 -0.82456 0.00044 0.00000 0.02159 0.02157 -0.80300 D130 -1.22362 0.00027 0.00000 0.01782 0.01779 -1.20583 D131 -3.12054 0.00008 0.00000 0.00092 0.00092 -3.11962 D132 0.52952 0.00059 0.00000 0.03859 0.03851 0.56803 Item Value Threshold Converged? Maximum Force 0.001761 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.049673 0.001800 NO RMS Displacement 0.008568 0.001200 NO Predicted change in Energy=-1.380524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413812 0.000080 -0.304571 2 1 0 1.778700 -0.000609 -1.316470 3 6 0 1.017607 -1.207616 0.246051 4 1 0 1.329316 -2.125090 -0.220041 5 1 0 0.872124 -1.279990 1.307739 6 6 0 1.017291 1.208387 0.244466 7 1 0 1.328026 2.125178 -0.223628 8 1 0 0.872802 1.282581 1.306147 9 6 0 -1.413237 -0.000695 0.304950 10 1 0 -1.777795 -0.001590 1.317012 11 6 0 -1.016781 -1.208110 -0.246133 12 1 0 -1.328023 -2.125760 0.219855 13 1 0 -0.872290 -1.279162 -1.308060 14 6 0 -1.017875 1.207818 -0.244501 15 1 0 -1.329204 2.124402 0.223549 16 1 0 -0.874458 1.280977 -1.306417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075679 0.000000 3 C 1.385169 2.116034 0.000000 4 H 2.128528 2.432596 1.075249 0.000000 5 H 2.128743 3.056987 1.074051 1.804808 0.000000 6 C 1.385163 2.116114 2.416004 3.380117 2.709915 7 H 2.128369 2.432362 3.380012 4.250270 3.761396 8 H 2.128829 3.057017 2.710324 3.761632 2.562571 9 C 2.892010 3.580149 2.714615 3.508598 2.804471 10 H 3.579928 4.425368 3.227341 4.065208 2.942186 11 C 2.714944 3.227754 2.093080 2.519068 2.446967 12 H 3.508828 4.065500 2.519059 2.693503 2.596048 13 H 2.805301 2.943215 2.447875 2.597392 3.144103 14 C 2.715757 3.229589 3.196584 4.076540 3.488657 15 H 3.509386 4.067726 4.075583 5.032164 4.196569 16 H 2.807235 2.946491 3.490439 4.199776 4.054986 6 7 8 9 10 6 C 0.000000 7 H 1.075256 0.000000 8 H 1.074034 1.804830 0.000000 9 C 2.715328 3.509025 2.806273 0.000000 10 H 3.229072 4.067289 2.945314 1.075720 0.000000 11 C 3.196498 4.075468 3.490508 1.385179 2.116189 12 H 4.076474 5.032072 4.200053 2.128474 2.432723 13 H 3.488374 4.196060 4.054868 2.128122 3.056654 14 C 2.093081 2.518975 2.446376 1.385176 2.116239 15 H 2.519040 2.694594 2.594130 2.128315 2.432434 16 H 2.447289 2.595389 3.142994 2.128255 3.056693 11 12 13 14 15 11 C 0.000000 12 H 1.075219 0.000000 13 H 1.074065 1.805255 0.000000 14 C 2.415929 3.380024 2.708768 0.000000 15 H 3.379918 4.250163 3.760166 1.075231 0.000000 16 H 2.709246 3.760463 2.560141 1.074051 1.805258 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 -1.416451 0.000069 0.291645 2 1 0 -1.790587 -0.000626 1.300162 3 6 0 -1.015217 -1.207623 -0.255331 4 1 0 -1.331174 -2.125100 0.207884 5 1 0 -0.860021 -1.279992 -1.315644 6 6 0 -1.014929 1.208380 -0.253735 7 1 0 -1.329940 2.125168 0.211499 8 1 0 -0.860728 1.282579 -1.314049 9 6 0 1.416058 -0.000689 -0.291973 10 1 0 1.789864 -0.001578 -1.300656 11 6 0 1.014581 -1.208108 0.255453 12 1 0 1.330081 -2.125754 -0.207671 13 1 0 0.860376 -1.279165 1.316013 14 6 0 1.015676 1.207820 0.253841 15 1 0 1.331272 2.124407 -0.211336 16 1 0 0.862545 1.280974 1.314400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5712205 3.8906242 2.4173819 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 230.1574778846 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) = -231.618522214 A.U. after 10 cycles Convg = 0.9405D-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 0.001438249 0.000003513 0.000045948 2 1 0.000137313 0.000006191 -0.000177754 3 6 -0.004663540 -0.000078965 -0.001335564 4 1 -0.000605047 -0.000195774 -0.000193563 5 1 -0.000487555 0.000245558 -0.000319357 6 6 -0.004651730 0.000081915 -0.001308632 7 1 -0.000596681 0.000203225 -0.000165404 8 1 -0.000477822 -0.000261086 -0.000305913 9 6 -0.001529521 0.000005053 0.000025325 10 1 -0.000104720 0.000003229 0.000162569 11 6 0.004610267 0.000089701 0.001324567 12 1 0.000620160 -0.000228229 0.000154846 13 1 0.000550458 0.000127466 0.000338971 14 6 0.004603252 -0.000084790 0.001297933 15 1 0.000616244 0.000233234 0.000128800 16 1 0.000540672 -0.000150239 0.000327229 ------------------------------------------------------------------- Cartesian Forces: Max 0.004663540 RMS 0.001448549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001015926 RMS 0.000226157 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 --- -0.02309 0.00599 0.01761 0.01880 0.02051 Eigenvalues --- 0.02448 0.03289 0.03755 0.03778 0.03981 Eigenvalues --- 0.04179 0.04183 0.04440 0.04924 0.04940 Eigenvalues --- 0.04959 0.05164 0.05708 0.05935 0.06162 Eigenvalues --- 0.06692 0.06713 0.06762 0.09560 0.10027 Eigenvalues --- 0.10368 0.10474 0.12580 0.24956 0.25160 Eigenvalues --- 0.25236 0.26420 0.27269 0.27785 0.28273 Eigenvalues --- 0.28460 0.31915 0.32486 0.32744 0.33256 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R20 R11 R23 R14 R21 1 -0.31300 0.31279 -0.23722 0.23684 -0.23635 R12 R25 R16 R22 R13 1 0.23594 -0.16378 0.16361 -0.16098 0.16080 RFO step: Lambda0=1.668211598D-09 Lambda=-1.33746923D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.00870190 RMS(Int)= 0.00009974 Iteration 2 RMS(Cart)= 0.00007028 RMS(Int)= 0.00006627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03274 0.00021 0.00000 0.00046 0.00046 2.03320 R2 2.61759 0.00041 0.00000 0.00481 0.00473 2.62232 R3 2.61758 0.00041 0.00000 0.00486 0.00477 2.62235 R4 5.13050 -0.00028 0.00000 -0.05980 -0.05978 5.07072 R5 5.30125 -0.00029 0.00000 -0.03956 -0.03950 5.26175 R6 5.13204 -0.00028 0.00000 -0.06005 -0.06003 5.07201 R7 5.30491 -0.00029 0.00000 -0.03987 -0.03981 5.26510 R8 2.03193 0.00035 0.00000 0.00080 0.00071 2.03263 R9 2.02966 0.00010 0.00000 0.00079 0.00071 2.03037 R10 5.12988 -0.00027 0.00000 -0.06007 -0.06006 5.06982 R11 3.95535 -0.00102 0.00000 -0.09870 -0.09875 3.85660 R12 4.76033 -0.00076 0.00000 -0.07626 -0.07623 4.68410 R13 4.62581 -0.00077 0.00000 -0.06910 -0.06907 4.55675 R14 4.76035 -0.00075 0.00000 -0.07594 -0.07592 4.68443 R15 5.29968 -0.00030 0.00000 -0.04060 -0.04054 5.25914 R16 4.62410 -0.00076 0.00000 -0.06950 -0.06947 4.55463 R17 2.03194 0.00035 0.00000 0.00080 0.00071 2.03265 R18 2.02963 0.00010 0.00000 0.00080 0.00072 2.03035 R19 5.13123 -0.00026 0.00000 -0.06020 -0.06019 5.07104 R20 3.95535 -0.00101 0.00000 -0.09875 -0.09880 3.85655 R21 4.76030 -0.00076 0.00000 -0.07631 -0.07628 4.68402 R22 4.62471 -0.00076 0.00000 -0.06880 -0.06876 4.55594 R23 4.76017 -0.00075 0.00000 -0.07592 -0.07589 4.68428 R24 5.30309 -0.00030 0.00000 -0.04076 -0.04070 5.26239 R25 4.62298 -0.00075 0.00000 -0.06919 -0.06917 4.55381 R26 2.03282 0.00019 0.00000 0.00040 0.00040 2.03321 R27 2.61761 0.00040 0.00000 0.00477 0.00469 2.62230 R28 2.61760 0.00040 0.00000 0.00482 0.00473 2.62234 R29 2.03187 0.00037 0.00000 0.00085 0.00074 2.03262 R30 2.02969 0.00012 0.00000 0.00077 0.00070 2.03039 R31 2.03189 0.00036 0.00000 0.00084 0.00074 2.03263 R32 2.02966 0.00012 0.00000 0.00078 0.00071 2.03038 A1 2.06055 0.00005 0.00000 -0.00025 -0.00028 2.06028 A2 2.06069 0.00005 0.00000 -0.00027 -0.00029 2.06040 A3 1.90038 0.00008 0.00000 0.00251 0.00251 1.90289 A4 1.51040 0.00004 0.00000 -0.00099 -0.00098 1.50942 A5 1.90162 0.00008 0.00000 0.00236 0.00236 1.90398 A6 1.51184 0.00004 0.00000 -0.00116 -0.00115 1.51069 A7 2.11895 -0.00020 0.00000 -0.00644 -0.00668 2.11227 A8 1.69394 -0.00013 0.00000 -0.00590 -0.00589 1.68804 A9 1.88234 -0.00013 0.00000 -0.00696 -0.00700 1.87534 A10 1.69449 -0.00013 0.00000 -0.00598 -0.00596 1.68853 A11 1.88209 -0.00012 0.00000 -0.00689 -0.00693 1.87516 A12 0.92205 0.00015 0.00000 0.01158 0.01163 0.93368 A13 1.02509 0.00015 0.00000 0.01089 0.01092 1.03600 A14 1.02515 0.00015 0.00000 0.01092 0.01095 1.03609 A15 0.94732 0.00013 0.00000 0.00814 0.00813 0.95545 A16 2.08141 -0.00008 0.00000 -0.00491 -0.00508 2.07633 A17 2.08338 -0.00008 0.00000 -0.00569 -0.00583 2.07755 A18 1.44761 0.00013 0.00000 0.00591 0.00590 1.45350 A19 2.18951 0.00033 0.00000 0.01826 0.01838 2.20789 A20 1.99353 0.00004 0.00000 -0.00520 -0.00542 1.98811 A21 2.27622 0.00008 0.00000 0.01454 0.01460 2.29082 A22 1.52521 -0.00011 0.00000 0.00332 0.00327 1.52849 A23 1.49439 -0.00007 0.00000 0.00338 0.00334 1.49773 A24 1.42992 0.00000 0.00000 0.00645 0.00639 1.43631 A25 2.11885 0.00017 0.00000 0.01761 0.01769 2.13654 A26 0.83451 0.00021 0.00000 0.01182 0.01191 0.84642 A27 0.84386 0.00018 0.00000 0.01142 0.01151 0.85537 A28 0.74342 0.00022 0.00000 0.01105 0.01114 0.75456 A29 2.08115 -0.00007 0.00000 -0.00491 -0.00507 2.07608 A30 2.08355 -0.00008 0.00000 -0.00576 -0.00591 2.07765 A31 1.44712 0.00013 0.00000 0.00595 0.00594 1.45306 A32 2.19023 0.00033 0.00000 0.01816 0.01828 2.20851 A33 1.99358 0.00005 0.00000 -0.00520 -0.00542 1.98817 A34 2.27579 0.00008 0.00000 0.01462 0.01467 2.29047 A35 1.52631 -0.00011 0.00000 0.00324 0.00319 1.52950 A36 1.49294 -0.00006 0.00000 0.00359 0.00355 1.49649 A37 1.42809 0.00001 0.00000 0.00677 0.00671 1.43480 A38 2.11810 0.00017 0.00000 0.01780 0.01788 2.13598 A39 0.83430 0.00021 0.00000 0.01184 0.01193 0.84623 A40 0.84384 0.00018 0.00000 0.01140 0.01148 0.85532 A41 0.74351 0.00022 0.00000 0.01104 0.01113 0.75464 A42 0.92222 0.00015 0.00000 0.01169 0.01173 0.93395 A43 1.02581 0.00013 0.00000 0.01101 0.01104 1.03684 A44 1.90024 0.00008 0.00000 0.00229 0.00229 1.90253 A45 1.69482 -0.00014 0.00000 -0.00590 -0.00589 1.68893 A46 1.02588 0.00014 0.00000 0.01103 0.01106 1.03694 A47 0.94862 0.00010 0.00000 0.00821 0.00822 0.95684 A48 1.51014 0.00004 0.00000 -0.00129 -0.00128 1.50886 A49 1.88307 -0.00014 0.00000 -0.00675 -0.00678 1.87629 A50 1.90147 0.00008 0.00000 0.00214 0.00214 1.90361 A51 1.69419 -0.00014 0.00000 -0.00579 -0.00578 1.68841 A52 1.51155 0.00004 0.00000 -0.00144 -0.00143 1.51012 A53 1.88324 -0.00014 0.00000 -0.00677 -0.00680 1.87644 A54 2.06073 0.00006 0.00000 -0.00018 -0.00021 2.06052 A55 2.06082 0.00005 0.00000 -0.00017 -0.00020 2.06062 A56 2.11881 -0.00021 0.00000 -0.00659 -0.00681 2.11200 A57 0.83446 0.00021 0.00000 0.01176 0.01184 0.84631 A58 0.84418 0.00017 0.00000 0.01135 0.01144 0.85561 A59 1.44738 0.00014 0.00000 0.00582 0.00580 1.45318 A60 2.27612 0.00007 0.00000 0.01430 0.01435 2.29047 A61 0.74335 0.00022 0.00000 0.01113 0.01122 0.75457 A62 2.18921 0.00033 0.00000 0.01808 0.01819 2.20740 A63 1.52521 -0.00012 0.00000 0.00316 0.00312 1.52833 A64 1.43121 -0.00003 0.00000 0.00660 0.00655 1.43777 A65 1.49389 -0.00005 0.00000 0.00326 0.00321 1.49710 A66 2.12005 0.00015 0.00000 0.01793 0.01801 2.13807 A67 2.08135 -0.00007 0.00000 -0.00488 -0.00503 2.07631 A68 2.08233 -0.00003 0.00000 -0.00536 -0.00552 2.07680 A69 1.99432 0.00000 0.00000 -0.00554 -0.00574 1.98858 A70 0.83424 0.00021 0.00000 0.01178 0.01187 0.84612 A71 0.84411 0.00016 0.00000 0.01135 0.01143 0.85555 A72 1.44682 0.00014 0.00000 0.00590 0.00589 1.45271 A73 2.27573 0.00008 0.00000 0.01435 0.01440 2.29014 A74 0.74346 0.00022 0.00000 0.01111 0.01120 0.75466 A75 2.18984 0.00033 0.00000 0.01803 0.01814 2.20799 A76 1.52638 -0.00012 0.00000 0.00304 0.00300 1.52938 A77 1.42936 -0.00002 0.00000 0.00693 0.00689 1.43625 A78 1.49252 -0.00005 0.00000 0.00342 0.00338 1.49590 A79 2.11930 0.00015 0.00000 0.01812 0.01820 2.13751 A80 2.08107 -0.00007 0.00000 -0.00487 -0.00502 2.07605 A81 2.08257 -0.00003 0.00000 -0.00547 -0.00564 2.07693 A82 1.99433 0.00000 0.00000 -0.00552 -0.00572 1.98861 D1 0.29535 0.00013 0.00000 0.02048 0.02047 0.31581 D2 2.89135 -0.00008 0.00000 -0.01282 -0.01278 2.87857 D3 -2.02249 -0.00003 0.00000 0.00094 0.00094 -2.02155 D4 -1.61674 0.00009 0.00000 0.00474 0.00475 -1.61199 D5 3.12011 -0.00020 0.00000 -0.00445 -0.00441 3.11570 D6 -0.56708 -0.00040 0.00000 -0.03776 -0.03765 -0.60473 D7 0.80228 -0.00035 0.00000 -0.02399 -0.02394 0.77834 D8 1.20802 -0.00023 0.00000 -0.02019 -0.02013 1.18790 D9 2.31828 0.00015 0.00000 0.01936 0.01935 2.33763 D10 -1.36891 -0.00005 0.00000 -0.01394 -0.01390 -1.38281 D11 0.00044 0.00000 0.00000 -0.00018 -0.00018 0.00026 D12 0.40619 0.00012 0.00000 0.00362 0.00363 0.40982 D13 1.96784 0.00012 0.00000 0.01504 0.01502 1.98286 D14 -1.71935 -0.00009 0.00000 -0.01826 -0.01823 -1.73757 D15 -0.34999 -0.00004 0.00000 -0.00450 -0.00451 -0.35450 D16 0.05576 0.00008 0.00000 -0.00070 -0.00070 0.05505 D17 -0.29424 -0.00013 0.00000 -0.02061 -0.02060 -0.31484 D18 -2.89019 0.00008 0.00000 0.01282 0.01278 -2.87741 D19 2.02267 0.00003 0.00000 -0.00096 -0.00096 2.02171 D20 1.61985 -0.00009 0.00000 -0.00505 -0.00506 1.61479 D21 -3.11898 0.00020 0.00000 0.00432 0.00427 -3.11471 D22 0.56826 0.00040 0.00000 0.03775 0.03765 0.60591 D23 -0.80207 0.00035 0.00000 0.02397 0.02391 -0.77815 D24 -1.20489 0.00023 0.00000 0.01988 0.01981 -1.18508 D25 -2.31610 -0.00016 0.00000 -0.01962 -0.01961 -2.33571 D26 1.37114 0.00005 0.00000 0.01381 0.01376 1.38490 D27 0.00082 0.00000 0.00000 0.00003 0.00003 0.00084 D28 -0.40201 -0.00012 0.00000 -0.00406 -0.00407 -0.40608 D29 -1.96492 -0.00012 0.00000 -0.01541 -0.01539 -1.98031 D30 1.72232 0.00009 0.00000 0.01802 0.01799 1.74030 D31 0.35199 0.00004 0.00000 0.00424 0.00425 0.35624 D32 -0.05083 -0.00009 0.00000 0.00015 0.00015 -0.05068 D33 1.44342 -0.00009 0.00000 -0.00478 -0.00484 1.43858 D34 2.46298 0.00004 0.00000 -0.00040 -0.00041 2.46257 D35 -2.14718 -0.00002 0.00000 0.00226 0.00228 -2.14490 D36 1.99348 -0.00008 0.00000 -0.00219 -0.00221 1.99127 D37 -2.69418 -0.00007 0.00000 -0.00707 -0.00716 -2.70134 D38 -1.67462 0.00006 0.00000 -0.00269 -0.00273 -1.67735 D39 -0.00160 0.00000 0.00000 -0.00003 -0.00003 -0.00163 D40 -2.14412 -0.00006 0.00000 -0.00448 -0.00452 -2.14865 D41 -3.09665 -0.00002 0.00000 -0.00106 -0.00109 -3.09774 D42 -2.07709 0.00012 0.00000 0.00331 0.00334 -2.07374 D43 -0.40407 0.00005 0.00000 0.00597 0.00604 -0.39803 D44 -2.54659 -0.00001 0.00000 0.00152 0.00155 -2.54504 D45 2.72984 -0.00003 0.00000 -0.00229 -0.00233 2.72751 D46 -2.53379 0.00011 0.00000 0.00208 0.00210 -2.53168 D47 -0.86077 0.00004 0.00000 0.00474 0.00480 -0.85597 D48 -3.00329 -0.00002 0.00000 0.00029 0.00031 -3.00298 D49 -1.44244 0.00009 0.00000 0.00469 0.00475 -1.43768 D50 -2.46230 -0.00004 0.00000 0.00036 0.00037 -2.46193 D51 2.14475 0.00003 0.00000 -0.00193 -0.00196 2.14279 D52 -1.99695 0.00009 0.00000 0.00259 0.00261 -1.99435 D53 2.69513 0.00007 0.00000 0.00699 0.00708 2.70221 D54 1.67527 -0.00006 0.00000 0.00266 0.00269 1.67796 D55 -0.00087 0.00000 0.00000 0.00037 0.00036 -0.00051 D56 2.14061 0.00007 0.00000 0.00489 0.00493 2.14555 D57 3.10009 0.00001 0.00000 0.00064 0.00066 3.10076 D58 2.08023 -0.00012 0.00000 -0.00369 -0.00372 2.07651 D59 0.40410 -0.00005 0.00000 -0.00599 -0.00605 0.39804 D60 2.54558 0.00001 0.00000 -0.00146 -0.00148 2.54410 D61 -2.72612 0.00002 0.00000 0.00183 0.00187 -2.72426 D62 2.53720 -0.00011 0.00000 -0.00250 -0.00252 2.53469 D63 0.86107 -0.00004 0.00000 -0.00479 -0.00485 0.85622 D64 3.00255 0.00002 0.00000 -0.00027 -0.00028 3.00227 D65 -0.40364 0.00005 0.00000 0.00621 0.00627 -0.39737 D66 -0.86016 0.00004 0.00000 0.00494 0.00499 -0.85517 D67 -2.14670 -0.00002 0.00000 0.00259 0.00261 -2.14409 D68 -0.00087 0.00000 0.00000 0.00037 0.00036 -0.00051 D69 -2.54651 0.00000 0.00000 0.00161 0.00163 -2.54487 D70 -3.00303 -0.00001 0.00000 0.00034 0.00035 -3.00267 D71 1.99362 -0.00007 0.00000 -0.00201 -0.00203 1.99159 D72 -2.14373 -0.00005 0.00000 -0.00423 -0.00428 -2.14801 D73 -3.09637 -0.00002 0.00000 -0.00095 -0.00097 -3.09734 D74 2.73030 -0.00003 0.00000 -0.00222 -0.00225 2.72804 D75 1.44376 -0.00009 0.00000 -0.00457 -0.00463 1.43912 D76 -2.69360 -0.00007 0.00000 -0.00679 -0.00688 -2.70048 D77 -2.07658 0.00010 0.00000 0.00324 0.00327 -2.07330 D78 -2.53309 0.00009 0.00000 0.00197 0.00199 -2.53110 D79 2.46355 0.00003 0.00000 -0.00038 -0.00039 2.46317 D80 -1.67380 0.00005 0.00000 -0.00260 -0.00264 -1.67644 D81 2.02165 0.00013 0.00000 0.00317 0.00320 2.02485 D82 0.92195 -0.00024 0.00000 -0.01255 -0.01267 0.90928 D83 0.40367 -0.00005 0.00000 -0.00622 -0.00629 0.39739 D84 0.86043 -0.00004 0.00000 -0.00497 -0.00502 0.85540 D85 2.14429 0.00002 0.00000 -0.00228 -0.00231 2.14198 D86 -0.00160 0.00000 0.00000 -0.00003 -0.00003 -0.00163 D87 2.54556 0.00000 0.00000 -0.00158 -0.00161 2.54395 D88 3.00231 0.00001 0.00000 -0.00033 -0.00034 3.00197 D89 -1.99701 0.00008 0.00000 0.00236 0.00237 -1.99464 D90 2.14028 0.00005 0.00000 0.00461 0.00465 2.14493 D91 3.09983 0.00001 0.00000 0.00051 0.00054 3.10037 D92 -2.72660 0.00002 0.00000 0.00176 0.00180 -2.72480 D93 -1.44274 0.00009 0.00000 0.00445 0.00452 -1.43822 D94 2.69456 0.00007 0.00000 0.00670 0.00679 2.70135 D95 2.07979 -0.00011 0.00000 -0.00366 -0.00369 2.07610 D96 2.53655 -0.00010 0.00000 -0.00241 -0.00243 2.53412 D97 -2.46278 -0.00003 0.00000 0.00028 0.00028 -2.46249 D98 1.67452 -0.00005 0.00000 0.00253 0.00256 1.67708 D99 -2.01881 -0.00014 0.00000 -0.00357 -0.00359 -2.02241 D100 -0.92449 0.00025 0.00000 0.01296 0.01308 -0.91142 D101 0.00082 0.00000 0.00000 0.00003 0.00003 0.00084 D102 0.40658 0.00012 0.00000 0.00386 0.00386 0.41044 D103 2.31835 0.00015 0.00000 0.01922 0.01921 2.33757 D104 -1.36925 -0.00005 0.00000 -0.01406 -0.01402 -1.38327 D105 -0.34943 -0.00004 0.00000 -0.00434 -0.00434 -0.35377 D106 0.05634 0.00008 0.00000 -0.00051 -0.00051 0.05583 D107 1.96811 0.00011 0.00000 0.01486 0.01484 1.98295 D108 -1.71949 -0.00009 0.00000 -0.01843 -0.01839 -1.73788 D109 -2.02216 -0.00002 0.00000 0.00131 0.00130 -2.02086 D110 -1.61639 0.00010 0.00000 0.00514 0.00513 -1.61126 D111 0.29538 0.00013 0.00000 0.02050 0.02049 0.31587 D112 2.89096 -0.00008 0.00000 -0.01279 -0.01274 2.87822 D113 0.80323 -0.00036 0.00000 -0.02357 -0.02352 0.77972 D114 1.20900 -0.00023 0.00000 -0.01974 -0.01969 1.18932 D115 3.12077 -0.00020 0.00000 -0.00438 -0.00433 3.11644 D116 -0.56683 -0.00041 0.00000 -0.03766 -0.03756 -0.60439 D117 0.00044 0.00000 0.00000 -0.00018 -0.00018 0.00026 D118 -0.40239 -0.00013 0.00000 -0.00430 -0.00431 -0.40670 D119 -2.31618 -0.00016 0.00000 -0.01949 -0.01948 -2.33566 D120 1.37146 0.00005 0.00000 0.01394 0.01390 1.38536 D121 0.35141 0.00004 0.00000 0.00409 0.00410 0.35551 D122 -0.05142 -0.00009 0.00000 -0.00003 -0.00003 -0.05145 D123 -1.96522 -0.00012 0.00000 -0.01522 -0.01520 -1.98042 D124 1.72243 0.00009 0.00000 0.01821 0.01817 1.74060 D125 2.02238 0.00002 0.00000 -0.00135 -0.00135 2.02103 D126 1.61955 -0.00010 0.00000 -0.00547 -0.00548 1.61408 D127 -0.29424 -0.00013 0.00000 -0.02066 -0.02065 -0.31489 D128 -2.88978 0.00008 0.00000 0.01277 0.01273 -2.87705 D129 -0.80300 0.00036 0.00000 0.02353 0.02347 -0.77952 D130 -1.20583 0.00023 0.00000 0.01941 0.01935 -1.18648 D131 -3.11962 0.00020 0.00000 0.00422 0.00418 -3.11544 D132 0.56803 0.00041 0.00000 0.03765 0.03755 0.60558 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.048352 0.001800 NO RMS Displacement 0.008702 0.001200 NO Predicted change in Energy=-7.061158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403763 0.000129 -0.305309 2 1 0 1.769652 -0.000454 -1.317105 3 6 0 0.992069 -1.207534 0.240296 4 1 0 1.311938 -2.124251 -0.222607 5 1 0 0.857760 -1.280459 1.303798 6 6 0 0.991704 1.208304 0.238938 7 1 0 1.310684 2.124440 -0.225741 8 1 0 0.858399 1.282802 1.302446 9 6 0 -1.403081 -0.000654 0.305851 10 1 0 -1.768282 -0.001462 1.317905 11 6 0 -0.991324 -1.207968 -0.240455 12 1 0 -1.310558 -2.124945 0.222349 13 1 0 -0.858283 -1.279810 -1.304201 14 6 0 -0.992331 1.207668 -0.239035 15 1 0 -1.311717 2.123676 0.225599 16 1 0 -0.860378 1.281319 -1.302783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075921 0.000000 3 C 1.387670 2.118295 0.000000 4 H 2.127972 2.432682 1.075624 0.000000 5 H 2.127733 3.055992 1.074427 1.802269 0.000000 6 C 1.387689 2.118387 2.415838 3.379571 2.710315 7 H 2.127837 2.432468 3.379461 4.248693 3.760048 8 H 2.127803 3.056006 2.710683 3.760252 2.563261 9 C 2.872610 3.563736 2.682833 3.487156 2.783019 10 H 3.563242 4.411378 3.199279 4.045636 2.920981 11 C 2.683309 3.200039 2.040825 2.478893 2.410204 12 H 3.487391 4.046118 2.478720 2.659976 2.565987 13 H 2.784400 2.922834 2.411326 2.567642 3.121932 14 C 2.683991 3.201615 3.162404 4.051125 3.463227 15 H 3.487857 4.048048 4.050260 5.012918 4.178190 16 H 2.786169 2.925782 3.465118 4.181346 4.038436 6 7 8 9 10 6 C 0.000000 7 H 1.075630 0.000000 8 H 1.074416 1.802296 0.000000 9 C 2.683478 3.487568 2.784735 0.000000 10 H 3.200817 4.047509 2.923872 1.075930 0.000000 11 C 3.162371 4.050234 3.464961 1.387660 2.118445 12 H 4.051078 5.012880 4.181354 2.127943 2.432886 13 H 3.463299 4.178087 4.038389 2.127278 3.055767 14 C 2.040798 2.478815 2.409774 1.387681 2.118527 15 H 2.478676 2.660957 2.564385 2.127809 2.432652 16 H 2.410901 2.566005 3.121124 2.127366 3.055785 11 12 13 14 15 11 C 0.000000 12 H 1.075614 0.000000 13 H 1.074437 1.802543 0.000000 14 C 2.415637 3.379416 2.709261 0.000000 15 H 3.379306 4.248623 3.758937 1.075622 0.000000 16 H 2.709657 3.759166 2.561131 1.074428 1.802560 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 -1.408350 -0.000049 0.282994 2 1 0 -1.790272 -0.000684 1.288848 3 6 0 -0.987896 -1.207659 -0.256007 4 1 0 -1.314974 -2.124419 0.201747 5 1 0 -0.836696 -1.280559 -1.317241 6 6 0 -0.987837 1.208178 -0.254627 7 1 0 -1.314268 2.124273 0.204930 8 1 0 -0.837657 1.282701 -1.315883 9 6 0 1.407851 -0.000499 -0.283485 10 1 0 1.789089 -0.001254 -1.289607 11 6 0 0.987606 -1.207865 0.256201 12 1 0 1.314262 -2.124801 -0.201478 13 1 0 0.837686 -1.279732 1.317698 14 6 0 0.988353 1.207771 0.254814 15 1 0 1.314974 2.123821 -0.204680 16 1 0 0.839503 1.281397 1.316331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5783422 4.0029964 2.4587697 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 231.3564895627 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) = -231.619203057 A.U. after 10 cycles Convg = 0.6980D-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 0.001800658 0.000004293 -0.000499512 2 1 0.000212003 0.000005514 0.000026814 3 6 -0.001347670 0.000276164 -0.000210951 4 1 -0.000577759 -0.000257914 -0.000229188 5 1 -0.000288123 0.000102872 -0.000261104 6 6 -0.001351466 -0.000278957 -0.000195610 7 1 -0.000571231 0.000265058 -0.000202818 8 1 -0.000284594 -0.000114480 -0.000251557 9 6 -0.001902147 0.000004173 0.000480359 10 1 -0.000187318 0.000004404 -0.000025989 11 6 0.001295399 0.000364078 0.000229693 12 1 0.000589562 -0.000272990 0.000203954 13 1 0.000365123 0.000030185 0.000275868 14 6 0.001300637 -0.000367201 0.000214256 15 1 0.000585088 0.000279442 0.000178675 16 1 0.000361837 -0.000044641 0.000267110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902147 RMS 0.000605150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000375959 RMS 0.000122514 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 --- -0.02295 0.00670 0.01746 0.01888 0.02042 Eigenvalues --- 0.02406 0.03252 0.03719 0.03735 0.04006 Eigenvalues --- 0.04166 0.04189 0.04434 0.04887 0.04950 Eigenvalues --- 0.04971 0.05183 0.05762 0.05967 0.06133 Eigenvalues --- 0.06762 0.06791 0.06806 0.09608 0.10090 Eigenvalues --- 0.10423 0.10523 0.12734 0.24784 0.24989 Eigenvalues --- 0.25032 0.26267 0.27031 0.27574 0.28035 Eigenvalues --- 0.28282 0.31763 0.32359 0.32550 0.33118 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R20 R11 R23 R14 R21 1 -0.31372 0.31348 -0.23688 0.23648 -0.23599 R12 R25 R16 R22 R13 1 0.23555 -0.16374 0.16354 -0.16096 0.16075 RFO step: Lambda0=4.397883446D-11 Lambda=-1.64154549D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00396739 RMS(Int)= 0.00002317 Iteration 2 RMS(Cart)= 0.00001440 RMS(Int)= 0.00001605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 0.00005 0.00000 0.00013 0.00013 2.03333 R2 2.62232 0.00019 0.00000 0.00279 0.00279 2.62510 R3 2.62235 0.00019 0.00000 0.00280 0.00280 2.62515 R4 5.07072 0.00016 0.00000 -0.02109 -0.02109 5.04963 R5 5.26175 -0.00004 0.00000 -0.01696 -0.01694 5.24482 R6 5.07201 0.00016 0.00000 -0.02128 -0.02128 5.05073 R7 5.26510 -0.00005 0.00000 -0.01734 -0.01732 5.24777 R8 2.03263 0.00022 0.00000 0.00040 0.00038 2.03301 R9 2.03037 -0.00003 0.00000 0.00001 0.00000 2.03037 R10 5.06982 0.00017 0.00000 -0.02107 -0.02107 5.04875 R11 3.85660 -0.00027 0.00000 -0.04122 -0.04124 3.81536 R12 4.68410 -0.00031 0.00000 -0.03445 -0.03445 4.64966 R13 4.55675 -0.00038 0.00000 -0.03281 -0.03280 4.52394 R14 4.68443 -0.00030 0.00000 -0.03421 -0.03420 4.65023 R15 5.25914 -0.00004 0.00000 -0.01699 -0.01697 5.24217 R16 4.55463 -0.00035 0.00000 -0.03253 -0.03253 4.52210 R17 2.03265 0.00022 0.00000 0.00040 0.00037 2.03302 R18 2.03035 -0.00003 0.00000 0.00002 0.00000 2.03036 R19 5.07104 0.00017 0.00000 -0.02120 -0.02120 5.04983 R20 3.85655 -0.00027 0.00000 -0.04122 -0.04123 3.81532 R21 4.68402 -0.00030 0.00000 -0.03444 -0.03444 4.64958 R22 4.55594 -0.00037 0.00000 -0.03261 -0.03261 4.52333 R23 4.68428 -0.00029 0.00000 -0.03416 -0.03415 4.65013 R24 5.26239 -0.00005 0.00000 -0.01729 -0.01727 5.24511 R25 4.55381 -0.00035 0.00000 -0.03234 -0.03233 4.52148 R26 2.03321 0.00004 0.00000 0.00010 0.00010 2.03332 R27 2.62230 0.00017 0.00000 0.00275 0.00275 2.62504 R28 2.62234 0.00018 0.00000 0.00276 0.00276 2.62510 R29 2.03262 0.00023 0.00000 0.00043 0.00040 2.03302 R30 2.03039 -0.00001 0.00000 -0.00001 -0.00002 2.03037 R31 2.03263 0.00023 0.00000 0.00042 0.00040 2.03303 R32 2.03038 -0.00001 0.00000 0.00000 -0.00002 2.03036 A1 2.06028 0.00009 0.00000 0.00035 0.00034 2.06062 A2 2.06040 0.00009 0.00000 0.00035 0.00034 2.06074 A3 1.90289 0.00009 0.00000 0.00200 0.00200 1.90490 A4 1.50942 0.00009 0.00000 0.00065 0.00065 1.51006 A5 1.90398 0.00008 0.00000 0.00186 0.00186 1.90585 A6 1.51069 0.00009 0.00000 0.00048 0.00049 1.51118 A7 2.11227 -0.00025 0.00000 -0.00455 -0.00461 2.10766 A8 1.68804 -0.00019 0.00000 -0.00442 -0.00442 1.68362 A9 1.87534 -0.00016 0.00000 -0.00476 -0.00477 1.87057 A10 1.68853 -0.00019 0.00000 -0.00448 -0.00448 1.68405 A11 1.87516 -0.00016 0.00000 -0.00472 -0.00473 1.87043 A12 0.93368 -0.00004 0.00000 0.00398 0.00397 0.93765 A13 1.03600 -0.00001 0.00000 0.00396 0.00396 1.03996 A14 1.03609 -0.00001 0.00000 0.00396 0.00396 1.04005 A15 0.95545 0.00002 0.00000 0.00310 0.00310 0.95855 A16 2.07633 -0.00007 0.00000 -0.00145 -0.00148 2.07486 A17 2.07755 0.00003 0.00000 -0.00264 -0.00266 2.07488 A18 1.45350 0.00019 0.00000 0.00442 0.00442 1.45793 A19 2.20789 0.00023 0.00000 0.00988 0.00991 2.21780 A20 1.98811 0.00005 0.00000 -0.00197 -0.00199 1.98613 A21 2.29082 -0.00010 0.00000 0.00406 0.00406 2.29488 A22 1.52849 -0.00016 0.00000 -0.00112 -0.00113 1.52735 A23 1.49773 -0.00013 0.00000 0.00008 0.00007 1.49780 A24 1.43631 -0.00009 0.00000 0.00108 0.00106 1.43737 A25 2.13654 -0.00001 0.00000 0.00597 0.00599 2.14253 A26 0.84642 0.00006 0.00000 0.00516 0.00518 0.85160 A27 0.85537 0.00006 0.00000 0.00479 0.00481 0.86018 A28 0.75456 0.00010 0.00000 0.00529 0.00531 0.75987 A29 2.07608 -0.00007 0.00000 -0.00142 -0.00145 2.07463 A30 2.07765 0.00003 0.00000 -0.00268 -0.00270 2.07495 A31 1.45306 0.00019 0.00000 0.00446 0.00447 1.45753 A32 2.20851 0.00023 0.00000 0.00978 0.00981 2.21832 A33 1.98817 0.00005 0.00000 -0.00198 -0.00200 1.98616 A34 2.29047 -0.00010 0.00000 0.00413 0.00413 2.29460 A35 1.52950 -0.00016 0.00000 -0.00123 -0.00124 1.52827 A36 1.49649 -0.00012 0.00000 0.00027 0.00026 1.49675 A37 1.43480 -0.00008 0.00000 0.00132 0.00130 1.43610 A38 2.13598 -0.00001 0.00000 0.00608 0.00610 2.14208 A39 0.84623 0.00006 0.00000 0.00519 0.00520 0.85143 A40 0.85532 0.00006 0.00000 0.00478 0.00480 0.86012 A41 0.75464 0.00010 0.00000 0.00527 0.00530 0.75993 A42 0.93395 -0.00003 0.00000 0.00398 0.00398 0.93792 A43 1.03684 -0.00003 0.00000 0.00384 0.00383 1.04068 A44 1.90253 0.00008 0.00000 0.00185 0.00185 1.90437 A45 1.68893 -0.00019 0.00000 -0.00450 -0.00450 1.68442 A46 1.03694 -0.00002 0.00000 0.00383 0.00383 1.04077 A47 0.95684 -0.00001 0.00000 0.00281 0.00281 0.95964 A48 1.50886 0.00009 0.00000 0.00049 0.00049 1.50935 A49 1.87629 -0.00018 0.00000 -0.00488 -0.00489 1.87141 A50 1.90361 0.00008 0.00000 0.00171 0.00171 1.90532 A51 1.68841 -0.00019 0.00000 -0.00442 -0.00442 1.68399 A52 1.51012 0.00009 0.00000 0.00033 0.00034 1.51046 A53 1.87644 -0.00018 0.00000 -0.00490 -0.00490 1.87154 A54 2.06052 0.00009 0.00000 0.00030 0.00030 2.06082 A55 2.06062 0.00009 0.00000 0.00032 0.00031 2.06093 A56 2.11200 -0.00025 0.00000 -0.00454 -0.00460 2.10740 A57 0.84631 0.00007 0.00000 0.00514 0.00515 0.85146 A58 0.85561 0.00005 0.00000 0.00469 0.00470 0.86032 A59 1.45318 0.00020 0.00000 0.00443 0.00444 1.45762 A60 2.29047 -0.00011 0.00000 0.00392 0.00392 2.29439 A61 0.75457 0.00011 0.00000 0.00531 0.00534 0.75991 A62 2.20740 0.00024 0.00000 0.00985 0.00988 2.21728 A63 1.52833 -0.00017 0.00000 -0.00124 -0.00125 1.52708 A64 1.43777 -0.00012 0.00000 0.00083 0.00082 1.43859 A65 1.49710 -0.00011 0.00000 0.00008 0.00007 1.49717 A66 2.13807 -0.00004 0.00000 0.00579 0.00581 2.14387 A67 2.07631 -0.00007 0.00000 -0.00140 -0.00143 2.07489 A68 2.07680 0.00008 0.00000 -0.00227 -0.00229 2.07451 A69 1.98858 0.00001 0.00000 -0.00224 -0.00226 1.98632 A70 0.84612 0.00007 0.00000 0.00516 0.00518 0.85129 A71 0.85555 0.00005 0.00000 0.00469 0.00471 0.86025 A72 1.45271 0.00020 0.00000 0.00450 0.00450 1.45721 A73 2.29014 -0.00011 0.00000 0.00397 0.00397 2.29411 A74 0.75466 0.00010 0.00000 0.00529 0.00532 0.75998 A75 2.20799 0.00024 0.00000 0.00978 0.00981 2.21780 A76 1.52938 -0.00017 0.00000 -0.00137 -0.00138 1.52800 A77 1.43625 -0.00012 0.00000 0.00108 0.00107 1.43731 A78 1.49590 -0.00011 0.00000 0.00024 0.00023 1.49613 A79 2.13751 -0.00004 0.00000 0.00590 0.00592 2.14343 A80 2.07605 -0.00007 0.00000 -0.00137 -0.00140 2.07465 A81 2.07693 0.00008 0.00000 -0.00232 -0.00234 2.07459 A82 1.98861 0.00001 0.00000 -0.00224 -0.00226 1.98635 D1 0.31581 -0.00004 0.00000 0.00767 0.00768 0.32349 D2 2.87857 0.00000 0.00000 -0.00423 -0.00423 2.87434 D3 -2.02155 -0.00001 0.00000 0.00043 0.00043 -2.02112 D4 -1.61199 0.00007 0.00000 0.00225 0.00225 -1.60974 D5 3.11570 -0.00024 0.00000 -0.00490 -0.00487 3.11083 D6 -0.60473 -0.00020 0.00000 -0.01681 -0.01678 -0.62151 D7 0.77834 -0.00021 0.00000 -0.01215 -0.01212 0.76622 D8 1.18790 -0.00013 0.00000 -0.01033 -0.01030 1.17760 D9 2.33763 -0.00003 0.00000 0.00717 0.00718 2.34480 D10 -1.38281 0.00001 0.00000 -0.00473 -0.00473 -1.38754 D11 0.00026 0.00000 0.00000 -0.00007 -0.00007 0.00019 D12 0.40982 0.00008 0.00000 0.00175 0.00175 0.41157 D13 1.98286 0.00001 0.00000 0.00568 0.00568 1.98855 D14 -1.73757 0.00005 0.00000 -0.00622 -0.00622 -1.74379 D15 -0.35450 0.00003 0.00000 -0.00156 -0.00156 -0.35606 D16 0.05505 0.00012 0.00000 0.00026 0.00026 0.05531 D17 -0.31484 0.00004 0.00000 -0.00781 -0.00781 -0.32266 D18 -2.87741 0.00000 0.00000 0.00414 0.00413 -2.87328 D19 2.02171 0.00001 0.00000 -0.00045 -0.00046 2.02126 D20 1.61479 -0.00008 0.00000 -0.00259 -0.00259 1.61220 D21 -3.11471 0.00024 0.00000 0.00477 0.00474 -3.10997 D22 0.60591 0.00020 0.00000 0.01672 0.01668 0.62259 D23 -0.77815 0.00021 0.00000 0.01212 0.01210 -0.76606 D24 -1.18508 0.00012 0.00000 0.00999 0.00996 -1.17512 D25 -2.33571 0.00002 0.00000 -0.00743 -0.00744 -2.34315 D26 1.38490 -0.00001 0.00000 0.00451 0.00451 1.38941 D27 0.00084 0.00000 0.00000 -0.00008 -0.00008 0.00076 D28 -0.40608 -0.00009 0.00000 -0.00222 -0.00222 -0.40830 D29 -1.98031 -0.00001 0.00000 -0.00604 -0.00604 -1.98635 D30 1.74030 -0.00005 0.00000 0.00591 0.00591 1.74621 D31 0.35624 -0.00004 0.00000 0.00132 0.00132 0.35756 D32 -0.05068 -0.00013 0.00000 -0.00082 -0.00082 -0.05150 D33 1.43858 -0.00005 0.00000 -0.00237 -0.00239 1.43618 D34 2.46257 0.00004 0.00000 0.00033 0.00033 2.46290 D35 -2.14490 -0.00004 0.00000 0.00123 0.00124 -2.14366 D36 1.99127 -0.00008 0.00000 -0.00279 -0.00279 1.98848 D37 -2.70134 -0.00001 0.00000 -0.00343 -0.00347 -2.70481 D38 -1.67735 0.00008 0.00000 -0.00073 -0.00075 -1.67809 D39 -0.00163 0.00000 0.00000 0.00016 0.00016 -0.00147 D40 -2.14865 -0.00005 0.00000 -0.00385 -0.00387 -2.15251 D41 -3.09774 -0.00001 0.00000 -0.00053 -0.00054 -3.09828 D42 -2.07374 0.00008 0.00000 0.00217 0.00218 -2.07157 D43 -0.39803 0.00000 0.00000 0.00307 0.00309 -0.39494 D44 -2.54504 -0.00004 0.00000 -0.00095 -0.00094 -2.54599 D45 2.72751 -0.00001 0.00000 -0.00108 -0.00110 2.72641 D46 -2.53168 0.00009 0.00000 0.00162 0.00162 -2.53006 D47 -0.85597 0.00001 0.00000 0.00252 0.00253 -0.85343 D48 -3.00298 -0.00004 0.00000 -0.00150 -0.00150 -3.00448 D49 -1.43768 0.00005 0.00000 0.00225 0.00227 -1.43541 D50 -2.46193 -0.00004 0.00000 -0.00041 -0.00041 -2.46233 D51 2.14279 0.00004 0.00000 -0.00095 -0.00096 2.14182 D52 -1.99435 0.00009 0.00000 0.00318 0.00319 -1.99116 D53 2.70221 0.00001 0.00000 0.00333 0.00337 2.70557 D54 1.67796 -0.00008 0.00000 0.00068 0.00069 1.67865 D55 -0.00051 0.00000 0.00000 0.00013 0.00013 -0.00037 D56 2.14555 0.00005 0.00000 0.00427 0.00428 2.14983 D57 3.10076 0.00001 0.00000 0.00012 0.00014 3.10090 D58 2.07651 -0.00009 0.00000 -0.00253 -0.00254 2.07398 D59 0.39804 0.00000 0.00000 -0.00308 -0.00309 0.39495 D60 2.54410 0.00005 0.00000 0.00106 0.00106 2.54515 D61 -2.72426 0.00000 0.00000 0.00064 0.00066 -2.72359 D62 2.53469 -0.00009 0.00000 -0.00201 -0.00201 2.53267 D63 0.85622 -0.00001 0.00000 -0.00256 -0.00257 0.85365 D64 3.00227 0.00004 0.00000 0.00158 0.00158 3.00385 D65 -0.39737 0.00000 0.00000 0.00305 0.00307 -0.39430 D66 -0.85517 0.00000 0.00000 0.00244 0.00245 -0.85271 D67 -2.14409 -0.00004 0.00000 0.00130 0.00131 -2.14278 D68 -0.00051 0.00000 0.00000 0.00014 0.00013 -0.00037 D69 -2.54487 -0.00004 0.00000 -0.00096 -0.00096 -2.54583 D70 -3.00267 -0.00004 0.00000 -0.00157 -0.00157 -3.00425 D71 1.99159 -0.00008 0.00000 -0.00271 -0.00272 1.98888 D72 -2.14801 -0.00004 0.00000 -0.00388 -0.00389 -2.15190 D73 -3.09734 -0.00001 0.00000 -0.00058 -0.00059 -3.09794 D74 2.72804 -0.00001 0.00000 -0.00120 -0.00121 2.72683 D75 1.43912 -0.00005 0.00000 -0.00233 -0.00236 1.43677 D76 -2.70048 -0.00001 0.00000 -0.00350 -0.00353 -2.70401 D77 -2.07330 0.00007 0.00000 0.00202 0.00202 -2.07128 D78 -2.53110 0.00007 0.00000 0.00140 0.00140 -2.52970 D79 2.46317 0.00003 0.00000 0.00026 0.00026 2.46343 D80 -1.67644 0.00007 0.00000 -0.00090 -0.00092 -1.67735 D81 2.02485 0.00011 0.00000 0.00247 0.00248 2.02733 D82 0.90928 -0.00012 0.00000 -0.00567 -0.00568 0.90360 D83 0.39739 0.00000 0.00000 -0.00306 -0.00308 0.39431 D84 0.85540 0.00000 0.00000 -0.00247 -0.00248 0.85292 D85 2.14198 0.00004 0.00000 -0.00103 -0.00104 2.14094 D86 -0.00163 0.00000 0.00000 0.00016 0.00016 -0.00147 D87 2.54395 0.00004 0.00000 0.00105 0.00105 2.54500 D88 3.00197 0.00004 0.00000 0.00164 0.00164 3.00361 D89 -1.99464 0.00008 0.00000 0.00308 0.00309 -1.99156 D90 2.14493 0.00005 0.00000 0.00427 0.00429 2.14922 D91 3.10037 0.00001 0.00000 0.00017 0.00019 3.10055 D92 -2.72480 0.00001 0.00000 0.00076 0.00078 -2.72402 D93 -1.43822 0.00005 0.00000 0.00220 0.00222 -1.43600 D94 2.70135 0.00001 0.00000 0.00339 0.00343 2.70478 D95 2.07610 -0.00008 0.00000 -0.00240 -0.00240 2.07369 D96 2.53412 -0.00008 0.00000 -0.00181 -0.00181 2.53231 D97 -2.46249 -0.00003 0.00000 -0.00037 -0.00037 -2.46286 D98 1.67708 -0.00007 0.00000 0.00082 0.00084 1.67792 D99 -2.02241 -0.00011 0.00000 -0.00281 -0.00282 -2.02522 D100 -0.91142 0.00013 0.00000 0.00599 0.00600 -0.90542 D101 0.00084 0.00000 0.00000 -0.00008 -0.00008 0.00076 D102 0.41044 0.00009 0.00000 0.00175 0.00175 0.41219 D103 2.33757 -0.00003 0.00000 0.00701 0.00701 2.34458 D104 -1.38327 0.00002 0.00000 -0.00470 -0.00469 -1.38796 D105 -0.35377 0.00003 0.00000 -0.00164 -0.00164 -0.35541 D106 0.05583 0.00012 0.00000 0.00019 0.00019 0.05601 D107 1.98295 0.00000 0.00000 0.00545 0.00545 1.98840 D108 -1.73788 0.00005 0.00000 -0.00626 -0.00626 -1.74414 D109 -2.02086 -0.00001 0.00000 0.00062 0.00062 -2.02023 D110 -1.61126 0.00008 0.00000 0.00246 0.00245 -1.60881 D111 0.31587 -0.00004 0.00000 0.00771 0.00771 0.32358 D112 2.87822 0.00001 0.00000 -0.00399 -0.00399 2.87423 D113 0.77972 -0.00022 0.00000 -0.01220 -0.01217 0.76755 D114 1.18932 -0.00013 0.00000 -0.01036 -0.01034 1.17898 D115 3.11644 -0.00025 0.00000 -0.00511 -0.00508 3.11137 D116 -0.60439 -0.00020 0.00000 -0.01681 -0.01678 -0.62117 D117 0.00026 0.00000 0.00000 -0.00007 -0.00007 0.00019 D118 -0.40670 -0.00009 0.00000 -0.00222 -0.00222 -0.40892 D119 -2.33566 0.00002 0.00000 -0.00727 -0.00727 -2.34293 D120 1.38536 -0.00002 0.00000 0.00448 0.00447 1.38983 D121 0.35551 -0.00003 0.00000 0.00141 0.00141 0.35691 D122 -0.05145 -0.00013 0.00000 -0.00075 -0.00075 -0.05220 D123 -1.98042 -0.00001 0.00000 -0.00579 -0.00579 -1.98621 D124 1.74060 -0.00005 0.00000 0.00595 0.00595 1.74655 D125 2.02103 0.00001 0.00000 -0.00066 -0.00066 2.02038 D126 1.61408 -0.00008 0.00000 -0.00281 -0.00281 1.61127 D127 -0.31489 0.00003 0.00000 -0.00786 -0.00786 -0.32275 D128 -2.87705 -0.00001 0.00000 0.00389 0.00388 -2.87317 D129 -0.77952 0.00022 0.00000 0.01216 0.01214 -0.76739 D130 -1.18648 0.00012 0.00000 0.01001 0.00998 -1.17650 D131 -3.11544 0.00024 0.00000 0.00496 0.00493 -3.11051 D132 0.60558 0.00020 0.00000 0.01671 0.01668 0.62225 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.019942 0.001800 NO RMS Displacement 0.003968 0.001200 NO Predicted change in Energy=-8.361095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401681 0.000175 -0.306331 2 1 0 1.768354 -0.000319 -1.317917 3 6 0 0.981553 -1.207243 0.237134 4 1 0 1.302676 -2.124490 -0.224313 5 1 0 0.850619 -1.279858 1.301075 6 6 0 0.981151 1.208005 0.235973 7 1 0 1.301451 2.124770 -0.227013 8 1 0 0.851140 1.281972 1.299928 9 6 0 -1.401111 -0.000615 0.306820 10 1 0 -1.766923 -0.001342 1.318711 11 6 0 -0.980911 -1.207666 -0.237329 12 1 0 -1.301252 -2.125206 0.224087 13 1 0 -0.851093 -1.279589 -1.301455 14 6 0 -0.981862 1.207351 -0.236098 15 1 0 -1.302410 2.124023 0.226907 16 1 0 -0.853049 1.280836 -1.300234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075990 0.000000 3 C 1.389144 2.119883 0.000000 4 H 2.128551 2.434118 1.075823 0.000000 5 H 2.127419 3.055909 1.074424 1.801268 0.000000 6 C 1.389170 2.119979 2.415248 3.379463 2.709418 7 H 2.128437 2.433942 3.379361 4.249261 3.758962 8 H 2.127479 3.055923 2.709747 3.759146 2.561830 9 C 2.869076 3.561639 2.671683 3.478995 2.774039 10 H 3.561013 4.410214 3.190317 4.038703 2.913150 11 C 2.672149 3.191209 2.019004 2.460793 2.392990 12 H 3.479142 4.039233 2.460493 2.642253 2.550503 13 H 2.775437 2.915185 2.393967 2.552021 3.109499 14 C 2.672729 3.192567 3.147889 4.039853 3.450666 15 H 3.479537 4.040903 4.039050 5.003992 4.168426 16 H 2.777002 2.917777 3.452507 4.171451 4.028207 6 7 8 9 10 6 C 0.000000 7 H 1.075828 0.000000 8 H 1.074418 1.801288 0.000000 9 C 2.672257 3.479379 2.775595 0.000000 10 H 3.191670 4.040363 2.915733 1.075985 0.000000 11 C 3.147883 4.039110 3.452226 1.389114 2.119975 12 H 4.039778 5.003983 4.171221 2.128545 2.434307 13 H 3.450931 4.168636 4.028198 2.127167 3.055803 14 C 2.018978 2.460743 2.392664 1.389141 2.120069 15 H 2.460452 2.643130 2.549157 2.128430 2.434129 16 H 2.393643 2.550666 3.108875 2.127231 3.055818 11 12 13 14 15 11 C 0.000000 12 H 1.075826 0.000000 13 H 1.074425 1.801385 0.000000 14 C 2.415017 3.379307 2.708681 0.000000 15 H 3.379205 4.249230 3.758211 1.075831 0.000000 16 H 2.709015 3.758399 2.560426 1.074420 1.801402 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 -1.407434 -0.000186 0.278448 2 1 0 -1.794128 -0.000782 1.282550 3 6 0 -0.976302 -1.207495 -0.256576 4 1 0 -1.306306 -2.124826 0.198394 5 1 0 -0.824244 -1.280065 -1.317707 6 6 0 -0.976508 1.207753 -0.255387 7 1 0 -1.306163 2.124434 0.201153 8 1 0 -0.825406 1.281765 -1.316549 9 6 0 1.406983 -0.000291 -0.278910 10 1 0 1.792823 -0.000916 -1.283336 11 6 0 0.976350 -1.207450 0.256774 12 1 0 1.306015 -2.124907 -0.198195 13 1 0 0.825438 -1.279418 1.318111 14 6 0 0.976741 1.207567 0.255583 15 1 0 1.306201 2.124322 -0.200957 16 1 0 0.826799 1.281007 1.316951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5830801 4.0466669 2.4746545 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 231.8285124265 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) = -231.619292034 A.U. after 9 cycles Convg = 0.7581D-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 0.001206383 0.000003668 -0.000466465 2 1 0.000250104 0.000005682 0.000113669 3 6 0.000140367 0.000505951 0.000224801 4 1 -0.000417518 -0.000217079 -0.000181902 5 1 -0.000031072 0.000015010 -0.000108240 6 6 0.000133139 -0.000511187 0.000235395 7 1 -0.000412590 0.000224029 -0.000159837 8 1 -0.000030949 -0.000025129 -0.000102073 9 6 -0.001294923 0.000003083 0.000414102 10 1 -0.000239667 0.000005443 -0.000108963 11 6 -0.000167370 0.000516753 -0.000192448 12 1 0.000419530 -0.000217772 0.000168033 13 1 0.000094685 -0.000014742 0.000113433 14 6 -0.000159971 -0.000522542 -0.000203356 15 1 0.000415081 0.000224827 0.000146411 16 1 0.000094772 0.000004005 0.000107441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294923 RMS 0.000355400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000213162 RMS 0.000081878 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 --- -0.02286 0.00740 0.01740 0.01892 0.02039 Eigenvalues --- 0.02391 0.03236 0.03704 0.03713 0.04013 Eigenvalues --- 0.04158 0.04190 0.04426 0.04871 0.04955 Eigenvalues --- 0.04969 0.05185 0.05788 0.05983 0.06118 Eigenvalues --- 0.06776 0.06824 0.06833 0.09632 0.10116 Eigenvalues --- 0.10449 0.10544 0.12778 0.24733 0.24930 Eigenvalues --- 0.24970 0.26203 0.26944 0.27503 0.27954 Eigenvalues --- 0.28211 0.31691 0.32313 0.32466 0.33061 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R20 R11 R23 R14 R21 1 -0.31411 0.31384 -0.23665 0.23621 -0.23576 R12 R25 R16 R22 R13 1 0.23528 -0.16370 0.16347 -0.16091 0.16068 RFO step: Lambda0=5.558593516D-12 Lambda=-1.69639130D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069778 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 -0.00002 0.00000 -0.00006 -0.00006 2.03327 R2 2.62510 -0.00004 0.00000 0.00031 0.00031 2.62541 R3 2.62515 -0.00004 0.00000 0.00031 0.00031 2.62546 R4 5.04963 0.00020 0.00000 0.00160 0.00160 5.05123 R5 5.24482 0.00004 0.00000 -0.00038 -0.00038 5.24443 R6 5.05073 0.00020 0.00000 0.00150 0.00150 5.05222 R7 5.24777 0.00004 0.00000 -0.00066 -0.00066 5.24712 R8 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R9 2.03037 -0.00006 0.00000 -0.00016 -0.00016 2.03021 R10 5.04875 0.00021 0.00000 0.00171 0.00172 5.05046 R11 3.81536 0.00007 0.00000 -0.00141 -0.00141 3.81396 R12 4.64966 -0.00005 0.00000 -0.00327 -0.00327 4.64639 R13 4.52394 -0.00009 0.00000 -0.00310 -0.00310 4.52085 R14 4.65023 -0.00005 0.00000 -0.00323 -0.00323 4.64699 R15 5.24217 0.00005 0.00000 0.00002 0.00002 5.24219 R16 4.52210 -0.00008 0.00000 -0.00274 -0.00274 4.51936 R17 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R18 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R19 5.04983 0.00021 0.00000 0.00162 0.00162 5.05145 R20 3.81532 0.00007 0.00000 -0.00140 -0.00140 3.81391 R21 4.64958 -0.00005 0.00000 -0.00326 -0.00326 4.64632 R22 4.52333 -0.00009 0.00000 -0.00305 -0.00305 4.52028 R23 4.65013 -0.00005 0.00000 -0.00321 -0.00321 4.64692 R24 5.24511 0.00005 0.00000 -0.00025 -0.00025 5.24487 R25 4.52148 -0.00007 0.00000 -0.00269 -0.00269 4.51879 R26 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R27 2.62504 -0.00004 0.00000 0.00031 0.00031 2.62536 R28 2.62510 -0.00004 0.00000 0.00031 0.00031 2.62540 R29 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R30 2.03037 -0.00004 0.00000 -0.00017 -0.00017 2.03020 R31 2.03303 0.00012 0.00000 0.00013 0.00013 2.03315 R32 2.03036 -0.00004 0.00000 -0.00016 -0.00016 2.03020 A1 2.06062 0.00008 0.00000 0.00047 0.00047 2.06109 A2 2.06074 0.00008 0.00000 0.00046 0.00046 2.06120 A3 1.90490 0.00007 0.00000 0.00092 0.00092 1.90581 A4 1.51006 0.00008 0.00000 0.00096 0.00096 1.51102 A5 1.90585 0.00007 0.00000 0.00083 0.00083 1.90668 A6 1.51118 0.00008 0.00000 0.00086 0.00086 1.51204 A7 2.10766 -0.00020 0.00000 -0.00147 -0.00147 2.10619 A8 1.68362 -0.00016 0.00000 -0.00155 -0.00155 1.68207 A9 1.87057 -0.00013 0.00000 -0.00148 -0.00148 1.86909 A10 1.68405 -0.00017 0.00000 -0.00159 -0.00159 1.68246 A11 1.87043 -0.00013 0.00000 -0.00147 -0.00147 1.86896 A12 0.93765 -0.00011 0.00000 -0.00059 -0.00059 0.93705 A13 1.03996 -0.00008 0.00000 -0.00042 -0.00042 1.03954 A14 1.04005 -0.00008 0.00000 -0.00043 -0.00043 1.03962 A15 0.95855 -0.00005 0.00000 -0.00028 -0.00028 0.95827 A16 2.07486 -0.00005 0.00000 0.00040 0.00040 2.07526 A17 2.07488 0.00007 0.00000 -0.00009 -0.00009 2.07479 A18 1.45793 0.00016 0.00000 0.00155 0.00155 1.45948 A19 2.21780 0.00013 0.00000 0.00184 0.00184 2.21964 A20 1.98613 0.00002 0.00000 0.00004 0.00003 1.98616 A21 2.29488 -0.00015 0.00000 -0.00152 -0.00152 2.29336 A22 1.52735 -0.00013 0.00000 -0.00189 -0.00189 1.52546 A23 1.49780 -0.00011 0.00000 -0.00108 -0.00108 1.49672 A24 1.43737 -0.00008 0.00000 -0.00071 -0.00071 1.43666 A25 2.14253 -0.00006 0.00000 -0.00044 -0.00044 2.14209 A26 0.85160 -0.00002 0.00000 0.00025 0.00025 0.85185 A27 0.86018 -0.00001 0.00000 0.00006 0.00006 0.86024 A28 0.75987 0.00003 0.00000 0.00054 0.00054 0.76041 A29 2.07463 -0.00005 0.00000 0.00042 0.00042 2.07505 A30 2.07495 0.00007 0.00000 -0.00009 -0.00009 2.07486 A31 1.45753 0.00016 0.00000 0.00159 0.00159 1.45912 A32 2.21832 0.00013 0.00000 0.00179 0.00179 2.22011 A33 1.98616 0.00002 0.00000 0.00003 0.00002 1.98619 A34 2.29460 -0.00015 0.00000 -0.00149 -0.00149 2.29311 A35 1.52827 -0.00013 0.00000 -0.00197 -0.00197 1.52629 A36 1.49675 -0.00011 0.00000 -0.00098 -0.00098 1.49576 A37 1.43610 -0.00008 0.00000 -0.00060 -0.00060 1.43550 A38 2.14208 -0.00006 0.00000 -0.00040 -0.00040 2.14168 A39 0.85143 -0.00002 0.00000 0.00026 0.00026 0.85170 A40 0.86012 -0.00001 0.00000 0.00006 0.00006 0.86018 A41 0.75993 0.00003 0.00000 0.00054 0.00054 0.76047 A42 0.93792 -0.00011 0.00000 -0.00064 -0.00064 0.93728 A43 1.04068 -0.00010 0.00000 -0.00057 -0.00057 1.04011 A44 1.90437 0.00007 0.00000 0.00087 0.00087 1.90525 A45 1.68442 -0.00017 0.00000 -0.00164 -0.00164 1.68279 A46 1.04077 -0.00010 0.00000 -0.00058 -0.00058 1.04019 A47 0.95964 -0.00007 0.00000 -0.00052 -0.00053 0.95912 A48 1.50935 0.00009 0.00000 0.00095 0.00095 1.51029 A49 1.87141 -0.00015 0.00000 -0.00165 -0.00165 1.86976 A50 1.90532 0.00007 0.00000 0.00079 0.00079 1.90612 A51 1.68399 -0.00017 0.00000 -0.00160 -0.00160 1.68239 A52 1.51046 0.00009 0.00000 0.00085 0.00085 1.51131 A53 1.87154 -0.00015 0.00000 -0.00166 -0.00166 1.86988 A54 2.06082 0.00008 0.00000 0.00040 0.00040 2.06121 A55 2.06093 0.00008 0.00000 0.00039 0.00039 2.06132 A56 2.10740 -0.00020 0.00000 -0.00139 -0.00140 2.10600 A57 0.85146 -0.00002 0.00000 0.00026 0.00026 0.85171 A58 0.86032 -0.00002 0.00000 0.00001 0.00001 0.86033 A59 1.45762 0.00017 0.00000 0.00160 0.00160 1.45921 A60 2.29439 -0.00015 0.00000 -0.00152 -0.00152 2.29286 A61 0.75991 0.00003 0.00000 0.00053 0.00053 0.76044 A62 2.21728 0.00014 0.00000 0.00189 0.00189 2.21917 A63 1.52708 -0.00014 0.00000 -0.00191 -0.00191 1.52516 A64 1.43859 -0.00010 0.00000 -0.00095 -0.00095 1.43764 A65 1.49717 -0.00010 0.00000 -0.00103 -0.00103 1.49614 A66 2.14387 -0.00008 0.00000 -0.00070 -0.00070 2.14318 A67 2.07489 -0.00005 0.00000 0.00041 0.00041 2.07530 A68 2.07451 0.00010 0.00000 0.00004 0.00004 2.07456 A69 1.98632 0.00000 0.00000 -0.00002 -0.00002 1.98630 A70 0.85129 -0.00002 0.00000 0.00027 0.00027 0.85156 A71 0.86025 -0.00002 0.00000 0.00002 0.00002 0.86027 A72 1.45721 0.00017 0.00000 0.00163 0.00163 1.45885 A73 2.29411 -0.00015 0.00000 -0.00149 -0.00149 2.29261 A74 0.75998 0.00003 0.00000 0.00052 0.00052 0.76050 A75 2.21780 0.00014 0.00000 0.00184 0.00185 2.21964 A76 1.52800 -0.00014 0.00000 -0.00199 -0.00199 1.52600 A77 1.43731 -0.00010 0.00000 -0.00084 -0.00084 1.43648 A78 1.49613 -0.00010 0.00000 -0.00094 -0.00094 1.49519 A79 2.14343 -0.00008 0.00000 -0.00066 -0.00066 2.14277 A80 2.07465 -0.00005 0.00000 0.00044 0.00044 2.07509 A81 2.07459 0.00010 0.00000 0.00004 0.00003 2.07462 A82 1.98635 0.00000 0.00000 -0.00002 -0.00003 1.98632 D1 0.32349 -0.00010 0.00000 -0.00082 -0.00082 0.32267 D2 2.87434 -0.00001 0.00000 -0.00018 -0.00018 2.87416 D3 -2.02112 -0.00001 0.00000 -0.00016 -0.00016 -2.02128 D4 -1.60974 0.00004 0.00000 0.00006 0.00006 -1.60968 D5 3.11083 -0.00018 0.00000 -0.00240 -0.00240 3.10843 D6 -0.62151 -0.00009 0.00000 -0.00176 -0.00176 -0.62327 D7 0.76622 -0.00009 0.00000 -0.00175 -0.00175 0.76447 D8 1.17760 -0.00004 0.00000 -0.00152 -0.00152 1.17608 D9 2.34480 -0.00009 0.00000 -0.00065 -0.00064 2.34416 D10 -1.38754 0.00000 0.00000 -0.00001 -0.00001 -1.38754 D11 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D12 0.41157 0.00004 0.00000 0.00024 0.00024 0.41181 D13 1.98855 -0.00005 0.00000 -0.00046 -0.00046 1.98808 D14 -1.74379 0.00004 0.00000 0.00018 0.00017 -1.74362 D15 -0.35606 0.00005 0.00000 0.00019 0.00019 -0.35587 D16 0.05531 0.00009 0.00000 0.00042 0.00042 0.05573 D17 -0.32266 0.00010 0.00000 0.00073 0.00073 -0.32192 D18 -2.87328 0.00001 0.00000 0.00008 0.00008 -2.87320 D19 2.02126 0.00001 0.00000 0.00015 0.00015 2.02141 D20 1.61220 -0.00004 0.00000 -0.00028 -0.00028 1.61191 D21 -3.10997 0.00018 0.00000 0.00232 0.00231 -3.10765 D22 0.62259 0.00009 0.00000 0.00166 0.00166 0.62425 D23 -0.76606 0.00009 0.00000 0.00173 0.00173 -0.76432 D24 -1.17512 0.00004 0.00000 0.00130 0.00130 -1.17382 D25 -2.34315 0.00009 0.00000 0.00049 0.00049 -2.34266 D26 1.38941 0.00000 0.00000 -0.00016 -0.00016 1.38924 D27 0.00076 0.00000 0.00000 -0.00010 -0.00010 0.00067 D28 -0.40830 -0.00005 0.00000 -0.00053 -0.00053 -0.40883 D29 -1.98635 0.00004 0.00000 0.00026 0.00026 -1.98609 D30 1.74621 -0.00005 0.00000 -0.00040 -0.00040 1.74581 D31 0.35756 -0.00005 0.00000 -0.00033 -0.00033 0.35724 D32 -0.05150 -0.00010 0.00000 -0.00076 -0.00076 -0.05226 D33 1.43618 -0.00003 0.00000 -0.00042 -0.00042 1.43576 D34 2.46290 0.00003 0.00000 0.00019 0.00019 2.46309 D35 -2.14366 -0.00003 0.00000 0.00011 0.00011 -2.14355 D36 1.98848 -0.00006 0.00000 -0.00136 -0.00136 1.98712 D37 -2.70481 0.00001 0.00000 -0.00035 -0.00035 -2.70516 D38 -1.67809 0.00007 0.00000 0.00027 0.00027 -1.67782 D39 -0.00147 0.00000 0.00000 0.00018 0.00018 -0.00128 D40 -2.15251 -0.00003 0.00000 -0.00129 -0.00129 -2.15380 D41 -3.09828 -0.00001 0.00000 -0.00013 -0.00013 -3.09841 D42 -2.07157 0.00004 0.00000 0.00049 0.00049 -2.07108 D43 -0.39494 -0.00002 0.00000 0.00040 0.00040 -0.39454 D44 -2.54599 -0.00005 0.00000 -0.00107 -0.00107 -2.54706 D45 2.72641 -0.00002 0.00000 -0.00020 -0.00020 2.72621 D46 -2.53006 0.00004 0.00000 0.00042 0.00042 -2.52965 D47 -0.85343 -0.00002 0.00000 0.00033 0.00033 -0.85311 D48 -3.00448 -0.00005 0.00000 -0.00114 -0.00114 -3.00562 D49 -1.43541 0.00003 0.00000 0.00035 0.00035 -1.43507 D50 -2.46233 -0.00003 0.00000 -0.00025 -0.00025 -2.46258 D51 2.14182 0.00004 0.00000 0.00005 0.00005 2.14187 D52 -1.99116 0.00007 0.00000 0.00161 0.00161 -1.98955 D53 2.70557 -0.00001 0.00000 0.00028 0.00028 2.70585 D54 1.67865 -0.00007 0.00000 -0.00032 -0.00032 1.67834 D55 -0.00037 0.00000 0.00000 -0.00002 -0.00002 -0.00039 D56 2.14983 0.00003 0.00000 0.00154 0.00154 2.15137 D57 3.10090 0.00001 0.00000 -0.00011 -0.00011 3.10079 D58 2.07398 -0.00005 0.00000 -0.00070 -0.00070 2.07327 D59 0.39495 0.00002 0.00000 -0.00040 -0.00040 0.39455 D60 2.54515 0.00005 0.00000 0.00116 0.00115 2.54631 D61 -2.72359 0.00001 0.00000 -0.00005 -0.00005 -2.72365 D62 2.53267 -0.00004 0.00000 -0.00065 -0.00065 2.53202 D63 0.85365 0.00002 0.00000 -0.00035 -0.00035 0.85330 D64 3.00385 0.00005 0.00000 0.00121 0.00121 3.00505 D65 -0.39430 -0.00002 0.00000 0.00028 0.00028 -0.39402 D66 -0.85271 -0.00003 0.00000 0.00018 0.00018 -0.85253 D67 -2.14278 -0.00003 0.00000 0.00002 0.00002 -2.14275 D68 -0.00037 0.00000 0.00000 -0.00002 -0.00002 -0.00039 D69 -2.54583 -0.00005 0.00000 -0.00113 -0.00113 -2.54696 D70 -3.00425 -0.00005 0.00000 -0.00123 -0.00123 -3.00548 D71 1.98888 -0.00006 0.00000 -0.00139 -0.00139 1.98749 D72 -2.15190 -0.00003 0.00000 -0.00143 -0.00143 -2.15333 D73 -3.09794 -0.00001 0.00000 -0.00023 -0.00023 -3.09816 D74 2.72683 -0.00002 0.00000 -0.00033 -0.00033 2.72650 D75 1.43677 -0.00003 0.00000 -0.00048 -0.00049 1.43628 D76 -2.70401 0.00001 0.00000 -0.00053 -0.00053 -2.70454 D77 -2.07128 0.00004 0.00000 0.00040 0.00040 -2.07088 D78 -2.52970 0.00003 0.00000 0.00029 0.00029 -2.52940 D79 2.46343 0.00003 0.00000 0.00014 0.00014 2.46356 D80 -1.67735 0.00006 0.00000 0.00010 0.00010 -1.67726 D81 2.02733 0.00007 0.00000 0.00082 0.00082 2.02814 D82 0.90360 -0.00004 0.00000 -0.00048 -0.00048 0.90312 D83 0.39431 0.00002 0.00000 -0.00028 -0.00028 0.39402 D84 0.85292 0.00003 0.00000 -0.00020 -0.00020 0.85272 D85 2.14094 0.00004 0.00000 0.00013 0.00013 2.14108 D86 -0.00147 0.00000 0.00000 0.00018 0.00018 -0.00128 D87 2.54500 0.00005 0.00000 0.00121 0.00121 2.54621 D88 3.00361 0.00006 0.00000 0.00129 0.00129 3.00490 D89 -1.99156 0.00007 0.00000 0.00163 0.00163 -1.98993 D90 2.14922 0.00003 0.00000 0.00168 0.00168 2.15090 D91 3.10055 0.00001 0.00000 -0.00001 -0.00001 3.10054 D92 -2.72402 0.00001 0.00000 0.00007 0.00007 -2.72395 D93 -1.43600 0.00003 0.00000 0.00041 0.00041 -1.43559 D94 2.70478 -0.00001 0.00000 0.00045 0.00046 2.70523 D95 2.07369 -0.00004 0.00000 -0.00061 -0.00061 2.07308 D96 2.53231 -0.00004 0.00000 -0.00053 -0.00053 2.53178 D97 -2.46286 -0.00002 0.00000 -0.00020 -0.00020 -2.46305 D98 1.67792 -0.00006 0.00000 -0.00015 -0.00015 1.67777 D99 -2.02522 -0.00007 0.00000 -0.00100 -0.00100 -2.02623 D100 -0.90542 0.00004 0.00000 0.00064 0.00064 -0.90478 D101 0.00076 0.00000 0.00000 -0.00010 -0.00010 0.00067 D102 0.41219 0.00004 0.00000 0.00013 0.00013 0.41232 D103 2.34458 -0.00009 0.00000 -0.00072 -0.00072 2.34386 D104 -1.38796 0.00000 0.00000 0.00007 0.00007 -1.38789 D105 -0.35541 0.00004 0.00000 0.00005 0.00005 -0.35536 D106 0.05601 0.00009 0.00000 0.00028 0.00028 0.05629 D107 1.98840 -0.00005 0.00000 -0.00057 -0.00057 1.98783 D108 -1.74414 0.00005 0.00000 0.00022 0.00022 -1.74392 D109 -2.02023 0.00000 0.00000 -0.00016 -0.00016 -2.02040 D110 -1.60881 0.00004 0.00000 0.00006 0.00006 -1.60874 D111 0.32358 -0.00010 0.00000 -0.00079 -0.00079 0.32279 D112 2.87423 0.00000 0.00000 0.00000 0.00000 2.87423 D113 0.76755 -0.00009 0.00000 -0.00197 -0.00197 0.76558 D114 1.17898 -0.00005 0.00000 -0.00175 -0.00175 1.17723 D115 3.11137 -0.00019 0.00000 -0.00260 -0.00260 3.10877 D116 -0.62117 -0.00009 0.00000 -0.00181 -0.00181 -0.62298 D117 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D118 -0.40892 -0.00005 0.00000 -0.00042 -0.00042 -0.40934 D119 -2.34293 0.00009 0.00000 0.00056 0.00056 -2.34237 D120 1.38983 0.00000 0.00000 -0.00024 -0.00024 1.38959 D121 0.35691 -0.00005 0.00000 -0.00019 -0.00019 0.35673 D122 -0.05220 -0.00009 0.00000 -0.00062 -0.00062 -0.05282 D123 -1.98621 0.00004 0.00000 0.00037 0.00037 -1.98585 D124 1.74655 -0.00005 0.00000 -0.00044 -0.00044 1.74612 D125 2.02038 0.00000 0.00000 0.00015 0.00015 2.02052 D126 1.61127 -0.00004 0.00000 -0.00029 -0.00029 1.61098 D127 -0.32275 0.00009 0.00000 0.00070 0.00070 -0.32205 D128 -2.87317 0.00000 0.00000 -0.00010 -0.00010 -2.87327 D129 -0.76739 0.00009 0.00000 0.00196 0.00196 -0.76543 D130 -1.17650 0.00005 0.00000 0.00152 0.00152 -1.17497 D131 -3.11051 0.00018 0.00000 0.00251 0.00251 -3.10800 D132 0.62225 0.00009 0.00000 0.00171 0.00171 0.62396 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003701 0.001800 NO RMS Displacement 0.000698 0.001200 YES Predicted change in Energy=-8.475005D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402982 0.000200 -0.306826 2 1 0 1.770181 -0.000242 -1.318186 3 6 0 0.981281 -1.206885 0.236582 4 1 0 1.300821 -2.124768 -0.224860 5 1 0 0.849990 -1.279253 1.300410 6 6 0 0.980856 1.207638 0.235529 7 1 0 1.299605 2.125101 -0.227304 8 1 0 0.850397 1.281228 1.299371 9 6 0 -1.402542 -0.000592 0.307198 10 1 0 -1.768882 -0.001268 1.318865 11 6 0 -0.980684 -1.207335 -0.236771 12 1 0 -1.299403 -2.125494 0.224695 13 1 0 -0.850287 -1.279191 -1.300742 14 6 0 -0.981608 1.207007 -0.235648 15 1 0 -1.300566 2.124362 0.227260 16 1 0 -0.852125 1.280295 -1.299628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075958 0.000000 3 C 1.389308 2.120296 0.000000 4 H 2.129001 2.435010 1.075892 0.000000 5 H 2.127442 3.056088 1.074339 1.801275 0.000000 6 C 1.389333 2.120387 2.414523 3.379241 2.708454 7 H 2.128900 2.434861 3.379149 4.249870 3.758416 8 H 2.127499 3.056105 2.708756 3.758587 2.560482 9 C 2.871931 3.564835 2.672591 3.478991 2.774049 10 H 3.564210 4.413503 3.191903 4.039234 2.914116 11 C 2.672996 3.192771 2.018259 2.459083 2.391540 12 H 3.479076 4.039743 2.458761 2.638800 2.548172 13 H 2.775235 2.915968 2.392329 2.549468 3.107561 14 C 2.673522 3.194008 3.146873 4.038605 3.449017 15 H 3.479438 4.041267 4.037836 5.002673 4.166670 16 H 2.776654 2.918323 3.450708 4.169503 4.026001 6 7 8 9 10 6 C 0.000000 7 H 1.075896 0.000000 8 H 1.074334 1.801290 0.000000 9 C 2.673115 3.479347 2.775465 0.000000 10 H 3.193137 4.040754 2.916470 1.075954 0.000000 11 C 3.146871 4.037936 3.450440 1.389278 2.120344 12 H 4.038498 5.002669 4.169212 2.129002 2.435150 13 H 3.449280 4.166954 4.025998 2.127269 3.056018 14 C 2.018235 2.459044 2.391241 1.389303 2.120434 15 H 2.458727 2.639605 2.546947 2.128901 2.435000 16 H 2.392030 2.548238 3.106989 2.127327 3.056036 11 12 13 14 15 11 C 0.000000 12 H 1.075894 0.000000 13 H 1.074338 1.801358 0.000000 14 C 2.414343 3.379123 2.707925 0.000000 15 H 3.379032 4.249857 3.757888 1.075899 0.000000 16 H 2.708227 3.758060 2.559487 1.074333 1.801371 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 -1.408979 -0.000197 0.277839 2 1 0 -1.796953 -0.000750 1.281413 3 6 0 -0.975843 -1.207162 -0.256769 4 1 0 -1.304586 -2.125137 0.197978 5 1 0 -0.822625 -1.279481 -1.317664 6 6 0 -0.976080 1.207360 -0.255687 7 1 0 -1.304547 2.124732 0.200483 8 1 0 -0.823732 1.281000 -1.316612 9 6 0 1.408609 -0.000237 -0.278206 10 1 0 1.795731 -0.000802 -1.282105 11 6 0 0.975944 -1.207100 0.256938 12 1 0 1.304355 -2.125167 -0.197866 13 1 0 0.823656 -1.279005 1.317994 14 6 0 0.976252 1.207243 0.255854 15 1 0 1.304444 2.124689 -0.200370 16 1 0 0.824839 1.280481 1.316940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5852286 4.0451642 2.4744641 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 231.8294430420 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) = -231.619306196 A.U. after 8 cycles Convg = 0.5317D-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 0.000706791 0.000003225 -0.000323200 2 1 0.000229156 0.000005628 0.000101840 3 6 0.000200269 0.000408631 0.000178057 4 1 -0.000321709 -0.000156338 -0.000126969 5 1 0.000029166 0.000009375 -0.000042819 6 6 0.000193431 -0.000413305 0.000188287 7 1 -0.000317525 0.000162424 -0.000107662 8 1 0.000029648 -0.000019110 -0.000037372 9 6 -0.000776804 0.000002786 0.000283790 10 1 -0.000227688 0.000005502 -0.000099362 11 6 -0.000210119 0.000407079 -0.000150653 12 1 0.000317769 -0.000154967 0.000115740 13 1 0.000018673 -0.000009587 0.000045085 14 6 -0.000203145 -0.000412179 -0.000161189 15 1 0.000313794 0.000161246 0.000096724 16 1 0.000018294 -0.000000409 0.000039701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776804 RMS 0.000247053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138446 RMS 0.000058060 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 --- -0.02285 0.01501 0.01737 0.01874 0.02044 Eigenvalues --- 0.02392 0.02631 0.03250 0.03704 0.04011 Eigenvalues --- 0.04058 0.04160 0.04203 0.04485 0.04955 Eigenvalues --- 0.04964 0.05182 0.05363 0.05789 0.05984 Eigenvalues --- 0.06116 0.06815 0.06839 0.09635 0.10057 Eigenvalues --- 0.10350 0.10545 0.11519 0.24743 0.24934 Eigenvalues --- 0.24977 0.25985 0.26949 0.27514 0.27781 Eigenvalues --- 0.28212 0.31684 0.32317 0.32451 0.33062 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R20 R11 R23 R14 R21 1 -0.31431 0.31374 -0.23673 0.23598 -0.23583 R12 R25 R16 R22 R13 1 0.23504 -0.16381 0.16329 -0.16102 0.16048 RFO step: Lambda0=8.310041891D-12 Lambda=-2.62631267D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148278 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03327 -0.00002 0.00000 -0.00015 -0.00015 2.03312 R2 2.62541 -0.00006 0.00000 0.00022 0.00022 2.62563 R3 2.62546 -0.00006 0.00000 0.00021 0.00021 2.62567 R4 5.05123 0.00013 0.00000 0.00442 0.00443 5.05566 R5 5.24443 0.00003 0.00000 0.00060 0.00060 5.24503 R6 5.05222 0.00013 0.00000 0.00410 0.00411 5.05633 R7 5.24712 0.00003 0.00000 -0.00030 -0.00029 5.24682 R8 2.03314 0.00007 0.00000 0.00017 0.00017 2.03331 R9 2.03021 -0.00004 0.00000 -0.00022 -0.00022 2.02999 R10 5.05046 0.00014 0.00000 0.00475 0.00475 5.05522 R11 3.81396 0.00007 0.00000 -0.00060 -0.00059 3.81336 R12 4.64639 -0.00003 0.00000 -0.00576 -0.00577 4.64062 R13 4.52085 -0.00003 0.00000 -0.00402 -0.00403 4.51682 R14 4.64699 -0.00003 0.00000 -0.00579 -0.00580 4.64119 R15 5.24219 0.00004 0.00000 0.00174 0.00174 5.24393 R16 4.51936 -0.00002 0.00000 -0.00315 -0.00315 4.51621 R17 2.03315 0.00007 0.00000 0.00017 0.00017 2.03332 R18 2.03020 -0.00004 0.00000 -0.00022 -0.00021 2.02998 R19 5.05145 0.00014 0.00000 0.00444 0.00444 5.05590 R20 3.81391 0.00007 0.00000 -0.00060 -0.00060 3.81331 R21 4.64632 -0.00003 0.00000 -0.00575 -0.00575 4.64057 R22 4.52028 -0.00003 0.00000 -0.00392 -0.00392 4.51636 R23 4.64692 -0.00003 0.00000 -0.00577 -0.00577 4.64115 R24 5.24487 0.00004 0.00000 0.00086 0.00087 5.24573 R25 4.51879 -0.00002 0.00000 -0.00303 -0.00304 4.51575 R26 2.03326 -0.00002 0.00000 -0.00013 -0.00013 2.03312 R27 2.62536 -0.00006 0.00000 0.00024 0.00024 2.62559 R28 2.62540 -0.00006 0.00000 0.00023 0.00023 2.62563 R29 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 R30 2.03020 -0.00002 0.00000 -0.00024 -0.00024 2.02997 R31 2.03315 0.00007 0.00000 0.00016 0.00016 2.03332 R32 2.03020 -0.00003 0.00000 -0.00024 -0.00023 2.02996 A1 2.06109 0.00006 0.00000 0.00113 0.00113 2.06222 A2 2.06120 0.00006 0.00000 0.00112 0.00112 2.06232 A3 1.90581 0.00005 0.00000 0.00232 0.00232 1.90814 A4 1.51102 0.00006 0.00000 0.00250 0.00250 1.51352 A5 1.90668 0.00005 0.00000 0.00206 0.00207 1.90875 A6 1.51204 0.00006 0.00000 0.00219 0.00219 1.51423 A7 2.10619 -0.00013 0.00000 -0.00294 -0.00295 2.10324 A8 1.68207 -0.00011 0.00000 -0.00303 -0.00303 1.67904 A9 1.86909 -0.00009 0.00000 -0.00295 -0.00295 1.86613 A10 1.68246 -0.00011 0.00000 -0.00315 -0.00316 1.67930 A11 1.86896 -0.00009 0.00000 -0.00292 -0.00293 1.86603 A12 0.93705 -0.00009 0.00000 -0.00155 -0.00155 0.93550 A13 1.03954 -0.00007 0.00000 -0.00126 -0.00127 1.03827 A14 1.03962 -0.00007 0.00000 -0.00129 -0.00130 1.03832 A15 0.95827 -0.00005 0.00000 -0.00102 -0.00103 0.95724 A16 2.07526 -0.00003 0.00000 0.00127 0.00127 2.07653 A17 2.07479 0.00005 0.00000 -0.00018 -0.00018 2.07461 A18 1.45948 0.00011 0.00000 0.00305 0.00305 1.46253 A19 2.21964 0.00009 0.00000 0.00343 0.00343 2.22307 A20 1.98616 0.00001 0.00000 0.00006 0.00005 1.98621 A21 2.29336 -0.00012 0.00000 -0.00405 -0.00405 2.28931 A22 1.52546 -0.00010 0.00000 -0.00460 -0.00461 1.52085 A23 1.49672 -0.00008 0.00000 -0.00268 -0.00268 1.49404 A24 1.43666 -0.00005 0.00000 -0.00119 -0.00119 1.43547 A25 2.14209 -0.00004 0.00000 -0.00092 -0.00092 2.14117 A26 0.85185 -0.00002 0.00000 0.00031 0.00031 0.85216 A27 0.86024 -0.00001 0.00000 -0.00028 -0.00028 0.85995 A28 0.76041 0.00001 0.00000 0.00086 0.00086 0.76127 A29 2.07505 -0.00003 0.00000 0.00133 0.00134 2.07639 A30 2.07486 0.00005 0.00000 -0.00019 -0.00019 2.07466 A31 1.45912 0.00011 0.00000 0.00316 0.00316 1.46228 A32 2.22011 0.00008 0.00000 0.00328 0.00329 2.22340 A33 1.98619 0.00001 0.00000 0.00005 0.00004 1.98622 A34 2.29311 -0.00012 0.00000 -0.00395 -0.00395 2.28916 A35 1.52629 -0.00010 0.00000 -0.00485 -0.00486 1.52144 A36 1.49576 -0.00008 0.00000 -0.00238 -0.00237 1.49339 A37 1.43550 -0.00004 0.00000 -0.00086 -0.00085 1.43465 A38 2.14168 -0.00004 0.00000 -0.00081 -0.00081 2.14087 A39 0.85170 -0.00002 0.00000 0.00036 0.00036 0.85206 A40 0.86018 -0.00001 0.00000 -0.00026 -0.00026 0.85992 A41 0.76047 0.00001 0.00000 0.00085 0.00085 0.76132 A42 0.93728 -0.00009 0.00000 -0.00169 -0.00169 0.93560 A43 1.04011 -0.00008 0.00000 -0.00163 -0.00163 1.03848 A44 1.90525 0.00005 0.00000 0.00227 0.00228 1.90752 A45 1.68279 -0.00012 0.00000 -0.00329 -0.00330 1.67949 A46 1.04019 -0.00008 0.00000 -0.00166 -0.00166 1.03853 A47 0.95912 -0.00007 0.00000 -0.00160 -0.00161 0.95751 A48 1.51029 0.00007 0.00000 0.00253 0.00253 1.51282 A49 1.86976 -0.00010 0.00000 -0.00338 -0.00338 1.86637 A50 1.90612 0.00005 0.00000 0.00202 0.00202 1.90814 A51 1.68239 -0.00012 0.00000 -0.00317 -0.00317 1.67923 A52 1.51131 0.00006 0.00000 0.00222 0.00223 1.51353 A53 1.86988 -0.00011 0.00000 -0.00340 -0.00341 1.86647 A54 2.06121 0.00006 0.00000 0.00093 0.00093 2.06215 A55 2.06132 0.00006 0.00000 0.00092 0.00092 2.06225 A56 2.10600 -0.00014 0.00000 -0.00272 -0.00272 2.10328 A57 0.85171 -0.00002 0.00000 0.00035 0.00035 0.85206 A58 0.86033 -0.00002 0.00000 -0.00036 -0.00036 0.85996 A59 1.45921 0.00012 0.00000 0.00316 0.00316 1.46238 A60 2.29286 -0.00012 0.00000 -0.00397 -0.00397 2.28889 A61 0.76044 0.00002 0.00000 0.00081 0.00081 0.76124 A62 2.21917 0.00009 0.00000 0.00359 0.00360 2.22277 A63 1.52516 -0.00010 0.00000 -0.00459 -0.00459 1.52057 A64 1.43764 -0.00007 0.00000 -0.00173 -0.00173 1.43591 A65 1.49614 -0.00007 0.00000 -0.00253 -0.00253 1.49361 A66 2.14318 -0.00006 0.00000 -0.00155 -0.00155 2.14163 A67 2.07530 -0.00003 0.00000 0.00127 0.00128 2.07658 A68 2.07456 0.00007 0.00000 0.00002 0.00002 2.07457 A69 1.98630 0.00000 0.00000 0.00003 0.00002 1.98632 A70 0.85156 -0.00002 0.00000 0.00040 0.00040 0.85196 A71 0.86027 -0.00002 0.00000 -0.00033 -0.00034 0.85993 A72 1.45885 0.00012 0.00000 0.00328 0.00328 1.46213 A73 2.29261 -0.00012 0.00000 -0.00388 -0.00388 2.28873 A74 0.76050 0.00001 0.00000 0.00079 0.00079 0.76129 A75 2.21964 0.00009 0.00000 0.00345 0.00346 2.22310 A76 1.52600 -0.00010 0.00000 -0.00484 -0.00484 1.52116 A77 1.43648 -0.00006 0.00000 -0.00140 -0.00139 1.43508 A78 1.49519 -0.00007 0.00000 -0.00223 -0.00223 1.49296 A79 2.14277 -0.00005 0.00000 -0.00144 -0.00145 2.14133 A80 2.07509 -0.00003 0.00000 0.00134 0.00135 2.07644 A81 2.07462 0.00007 0.00000 0.00000 0.00000 2.07462 A82 1.98632 0.00000 0.00000 0.00002 0.00001 1.98634 D1 0.32267 -0.00009 0.00000 -0.00329 -0.00329 0.31939 D2 2.87416 -0.00002 0.00000 -0.00119 -0.00119 2.87297 D3 -2.02128 -0.00001 0.00000 -0.00092 -0.00092 -2.02220 D4 -1.60968 0.00002 0.00000 -0.00054 -0.00054 -1.61021 D5 3.10843 -0.00013 0.00000 -0.00524 -0.00523 3.10320 D6 -0.62327 -0.00006 0.00000 -0.00314 -0.00313 -0.62641 D7 0.76447 -0.00005 0.00000 -0.00287 -0.00286 0.76161 D8 1.17608 -0.00002 0.00000 -0.00249 -0.00248 1.17360 D9 2.34416 -0.00008 0.00000 -0.00235 -0.00235 2.34181 D10 -1.38754 -0.00001 0.00000 -0.00025 -0.00025 -1.38779 D11 0.00020 0.00000 0.00000 0.00002 0.00002 0.00022 D12 0.41181 0.00003 0.00000 0.00040 0.00040 0.41221 D13 1.98808 -0.00005 0.00000 -0.00195 -0.00195 1.98613 D14 -1.74362 0.00002 0.00000 0.00015 0.00015 -1.74347 D15 -0.35587 0.00003 0.00000 0.00042 0.00042 -0.35545 D16 0.05573 0.00006 0.00000 0.00080 0.00080 0.05653 D17 -0.32192 0.00008 0.00000 0.00303 0.00303 -0.31889 D18 -2.87320 0.00002 0.00000 0.00086 0.00086 -2.87234 D19 2.02141 0.00001 0.00000 0.00087 0.00088 2.02228 D20 1.61191 -0.00002 0.00000 -0.00016 -0.00016 1.61176 D21 -3.10765 0.00012 0.00000 0.00498 0.00497 -3.10268 D22 0.62425 0.00006 0.00000 0.00281 0.00280 0.62705 D23 -0.76432 0.00005 0.00000 0.00282 0.00282 -0.76151 D24 -1.17382 0.00002 0.00000 0.00179 0.00178 -1.17203 D25 -2.34266 0.00007 0.00000 0.00187 0.00187 -2.34080 D26 1.38924 0.00001 0.00000 -0.00030 -0.00030 1.38894 D27 0.00067 0.00000 0.00000 -0.00029 -0.00029 0.00038 D28 -0.40883 -0.00003 0.00000 -0.00132 -0.00132 -0.41014 D29 -1.98609 0.00004 0.00000 0.00131 0.00131 -1.98478 D30 1.74581 -0.00002 0.00000 -0.00086 -0.00086 1.74496 D31 0.35724 -0.00003 0.00000 -0.00084 -0.00084 0.35639 D32 -0.05226 -0.00006 0.00000 -0.00187 -0.00187 -0.05413 D33 1.43576 -0.00002 0.00000 -0.00100 -0.00101 1.43475 D34 2.46309 0.00002 0.00000 0.00015 0.00015 2.46324 D35 -2.14355 -0.00003 0.00000 0.00001 0.00001 -2.14354 D36 1.98712 -0.00005 0.00000 -0.00311 -0.00310 1.98401 D37 -2.70516 0.00001 0.00000 -0.00046 -0.00047 -2.70562 D38 -1.67782 0.00005 0.00000 0.00069 0.00069 -1.67714 D39 -0.00128 0.00000 0.00000 0.00055 0.00055 -0.00073 D40 -2.15380 -0.00002 0.00000 -0.00257 -0.00256 -2.15636 D41 -3.09841 -0.00001 0.00000 -0.00033 -0.00033 -3.09875 D42 -2.07108 0.00003 0.00000 0.00082 0.00082 -2.07026 D43 -0.39454 -0.00002 0.00000 0.00068 0.00068 -0.39386 D44 -2.54706 -0.00004 0.00000 -0.00244 -0.00243 -2.54949 D45 2.72621 -0.00002 0.00000 -0.00053 -0.00054 2.72567 D46 -2.52965 0.00002 0.00000 0.00062 0.00062 -2.52903 D47 -0.85311 -0.00002 0.00000 0.00048 0.00048 -0.85262 D48 -3.00562 -0.00005 0.00000 -0.00264 -0.00263 -3.00826 D49 -1.43507 0.00002 0.00000 0.00076 0.00076 -1.43430 D50 -2.46258 -0.00002 0.00000 -0.00033 -0.00033 -2.46292 D51 2.14187 0.00003 0.00000 0.00048 0.00048 2.14236 D52 -1.98955 0.00005 0.00000 0.00385 0.00385 -1.98570 D53 2.70585 -0.00001 0.00000 0.00024 0.00025 2.70610 D54 1.67834 -0.00005 0.00000 -0.00085 -0.00085 1.67749 D55 -0.00039 0.00000 0.00000 -0.00004 -0.00004 -0.00043 D56 2.15137 0.00002 0.00000 0.00333 0.00333 2.15470 D57 3.10079 0.00001 0.00000 -0.00040 -0.00040 3.10039 D58 2.07327 -0.00003 0.00000 -0.00150 -0.00150 2.07178 D59 0.39455 0.00002 0.00000 -0.00068 -0.00069 0.39386 D60 2.54631 0.00004 0.00000 0.00269 0.00268 2.54899 D61 -2.72365 0.00001 0.00000 -0.00026 -0.00026 -2.72391 D62 2.53202 -0.00003 0.00000 -0.00136 -0.00136 2.53067 D63 0.85330 0.00002 0.00000 -0.00054 -0.00054 0.85275 D64 3.00505 0.00005 0.00000 0.00283 0.00282 3.00788 D65 -0.39402 -0.00002 0.00000 0.00033 0.00034 -0.39368 D66 -0.85253 -0.00003 0.00000 0.00007 0.00007 -0.85246 D67 -2.14275 -0.00003 0.00000 -0.00028 -0.00028 -2.14303 D68 -0.00039 0.00000 0.00000 -0.00004 -0.00004 -0.00043 D69 -2.54696 -0.00004 0.00000 -0.00263 -0.00263 -2.54958 D70 -3.00548 -0.00005 0.00000 -0.00289 -0.00289 -3.00837 D71 1.98749 -0.00005 0.00000 -0.00325 -0.00324 1.98425 D72 -2.15333 -0.00002 0.00000 -0.00300 -0.00300 -2.15633 D73 -3.09816 -0.00001 0.00000 -0.00060 -0.00060 -3.09876 D74 2.72650 -0.00002 0.00000 -0.00086 -0.00086 2.72564 D75 1.43628 -0.00002 0.00000 -0.00121 -0.00122 1.43507 D76 -2.70454 0.00001 0.00000 -0.00097 -0.00097 -2.70551 D77 -2.07088 0.00002 0.00000 0.00061 0.00061 -2.07027 D78 -2.52940 0.00002 0.00000 0.00035 0.00035 -2.52906 D79 2.46356 0.00002 0.00000 -0.00001 -0.00001 2.46356 D80 -1.67726 0.00004 0.00000 0.00024 0.00023 -1.67702 D81 2.02814 0.00005 0.00000 0.00163 0.00163 2.02977 D82 0.90312 -0.00003 0.00000 -0.00081 -0.00081 0.90231 D83 0.39402 0.00002 0.00000 -0.00034 -0.00034 0.39368 D84 0.85272 0.00002 0.00000 -0.00013 -0.00013 0.85259 D85 2.14108 0.00003 0.00000 0.00077 0.00077 2.14184 D86 -0.00128 0.00000 0.00000 0.00055 0.00055 -0.00073 D87 2.54621 0.00004 0.00000 0.00288 0.00287 2.54908 D88 3.00490 0.00005 0.00000 0.00308 0.00308 3.00798 D89 -1.98993 0.00005 0.00000 0.00399 0.00398 -1.98595 D90 2.15090 0.00003 0.00000 0.00377 0.00376 2.15466 D91 3.10054 0.00001 0.00000 -0.00014 -0.00014 3.10040 D92 -2.72395 0.00001 0.00000 0.00007 0.00007 -2.72388 D93 -1.43559 0.00002 0.00000 0.00097 0.00097 -1.43462 D94 2.70523 -0.00001 0.00000 0.00075 0.00076 2.70599 D95 2.07308 -0.00003 0.00000 -0.00129 -0.00129 2.07179 D96 2.53178 -0.00002 0.00000 -0.00109 -0.00109 2.53069 D97 -2.46305 -0.00002 0.00000 -0.00018 -0.00018 -2.46324 D98 1.67777 -0.00004 0.00000 -0.00040 -0.00040 1.67737 D99 -2.02623 -0.00005 0.00000 -0.00222 -0.00222 -2.02845 D100 -0.90478 0.00003 0.00000 0.00131 0.00131 -0.90347 D101 0.00067 0.00000 0.00000 -0.00029 -0.00029 0.00038 D102 0.41232 0.00003 0.00000 0.00009 0.00009 0.41241 D103 2.34386 -0.00008 0.00000 -0.00249 -0.00248 2.34137 D104 -1.38789 -0.00001 0.00000 -0.00008 -0.00008 -1.38797 D105 -0.35536 0.00003 0.00000 0.00005 0.00005 -0.35532 D106 0.05629 0.00006 0.00000 0.00042 0.00042 0.05672 D107 1.98783 -0.00005 0.00000 -0.00215 -0.00215 1.98568 D108 -1.74392 0.00002 0.00000 0.00026 0.00025 -1.74367 D109 -2.02040 -0.00001 0.00000 -0.00101 -0.00101 -2.02140 D110 -1.60874 0.00002 0.00000 -0.00063 -0.00063 -1.60937 D111 0.32279 -0.00008 0.00000 -0.00321 -0.00320 0.31959 D112 2.87423 -0.00002 0.00000 -0.00080 -0.00080 2.87343 D113 0.76558 -0.00006 0.00000 -0.00352 -0.00351 0.76207 D114 1.17723 -0.00003 0.00000 -0.00314 -0.00313 1.17410 D115 3.10877 -0.00013 0.00000 -0.00572 -0.00571 3.10306 D116 -0.62298 -0.00006 0.00000 -0.00331 -0.00330 -0.62628 D117 0.00020 0.00000 0.00000 0.00002 0.00002 0.00022 D118 -0.40934 -0.00003 0.00000 -0.00101 -0.00101 -0.41035 D119 -2.34237 0.00007 0.00000 0.00201 0.00201 -2.34036 D120 1.38959 0.00001 0.00000 -0.00048 -0.00048 1.38912 D121 0.35673 -0.00003 0.00000 -0.00047 -0.00047 0.35626 D122 -0.05282 -0.00006 0.00000 -0.00149 -0.00149 -0.05431 D123 -1.98585 0.00004 0.00000 0.00152 0.00152 -1.98432 D124 1.74612 -0.00003 0.00000 -0.00096 -0.00096 1.74515 D125 2.02052 0.00001 0.00000 0.00096 0.00096 2.02148 D126 1.61098 -0.00002 0.00000 -0.00007 -0.00007 1.61091 D127 -0.32205 0.00008 0.00000 0.00295 0.00295 -0.31910 D128 -2.87327 0.00002 0.00000 0.00046 0.00047 -2.87281 D129 -0.76543 0.00006 0.00000 0.00347 0.00346 -0.76197 D130 -1.17497 0.00002 0.00000 0.00244 0.00243 -1.17254 D131 -3.10800 0.00013 0.00000 0.00546 0.00545 -3.10255 D132 0.62396 0.00006 0.00000 0.00297 0.00297 0.62693 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.009035 0.001800 NO RMS Displacement 0.001484 0.001200 NO Predicted change in Energy=-1.313563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405791 0.000278 -0.307846 2 1 0 1.774554 -0.000004 -1.318556 3 6 0 0.981338 -1.205984 0.235542 4 1 0 1.296844 -2.125322 -0.225994 5 1 0 0.849595 -1.277809 1.299234 6 6 0 0.980831 1.206708 0.234824 7 1 0 1.295643 2.125813 -0.227653 8 1 0 0.849623 1.279349 1.298525 9 6 0 -1.405669 -0.000517 0.307893 10 1 0 -1.773663 -0.001036 1.318885 11 6 0 -0.980811 -1.206521 -0.235701 12 1 0 -1.295474 -2.126059 0.226004 13 1 0 -0.849419 -1.278185 -1.299436 14 6 0 -0.981651 1.206159 -0.234911 15 1 0 -1.296646 2.125088 0.227786 16 1 0 -0.850870 1.278844 -1.298650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075881 0.000000 3 C 1.389425 2.121038 0.000000 4 H 2.129963 2.436981 1.075983 0.000000 5 H 2.127339 3.056331 1.074223 1.801286 0.000000 6 C 1.389444 2.121117 2.412692 3.378555 2.706107 7 H 2.129898 2.436908 3.378493 4.251135 3.756992 8 H 2.127386 3.056362 2.706319 3.757119 2.557158 9 C 2.878097 3.571996 2.675105 3.478995 2.774968 10 H 3.571439 4.421079 3.196179 4.040699 2.917536 11 C 2.675339 3.196920 2.017945 2.456013 2.389873 12 H 3.478957 4.041145 2.455708 2.631428 2.544145 13 H 2.775552 2.918792 2.390197 2.544870 3.104792 14 C 2.675695 3.197777 3.145328 4.036134 3.446326 15 H 3.479208 4.042210 4.035507 4.999809 4.163419 16 H 2.776498 2.920394 3.447478 4.165526 4.022072 6 7 8 9 10 6 C 0.000000 7 H 1.075986 0.000000 8 H 1.074221 1.801293 0.000000 9 C 2.675466 3.479250 2.775923 0.000000 10 H 3.197041 4.041770 2.919148 1.075883 0.000000 11 C 3.145331 4.035686 3.447301 1.389404 2.120977 12 H 4.035961 4.999812 4.165158 2.129971 2.436960 13 H 3.446515 4.163798 4.022079 2.127288 3.056295 14 C 2.017917 2.455989 2.389633 1.389423 2.121058 15 H 2.455682 2.631994 2.543271 2.129907 2.436893 16 H 2.389954 2.543995 3.104351 2.127333 3.056326 11 12 13 14 15 11 C 0.000000 12 H 1.075981 0.000000 13 H 1.074212 1.801340 0.000000 14 C 2.412680 3.378551 2.706042 0.000000 15 H 3.378489 4.251148 3.756952 1.075984 0.000000 16 H 2.706249 3.757075 2.557029 1.074210 1.801348 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 -1.412221 -0.000176 0.276922 2 1 0 -1.803060 -0.000583 1.279301 3 6 0 -0.975595 -1.206304 -0.257039 4 1 0 -1.300873 -2.125742 0.197459 5 1 0 -0.820537 -1.278073 -1.317587 6 6 0 -0.975823 1.206389 -0.256289 7 1 0 -1.300975 2.125393 0.199182 8 1 0 -0.821342 1.279085 -1.316856 9 6 0 1.412065 -0.000125 -0.277017 10 1 0 1.802140 -0.000519 -1.279697 11 6 0 0.975748 -1.206263 0.257119 12 1 0 1.300734 -2.125701 -0.197584 13 1 0 0.821082 -1.277983 1.317716 14 6 0 0.975886 1.206417 0.256369 15 1 0 1.300679 2.125447 -0.199302 16 1 0 0.821789 1.279046 1.316984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903506 4.0395255 2.4734089 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 231.8154164105 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) = -231.619320326 A.U. after 9 cycles Convg = 0.4622D-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 -0.000174899 0.000000780 -0.000130561 2 1 0.000132775 0.000005860 0.000049850 3 6 0.000195690 0.000080963 0.000144245 4 1 -0.000070927 -0.000037760 -0.000031531 5 1 0.000091679 0.000000448 0.000041598 6 6 0.000189262 -0.000084076 0.000152829 7 1 -0.000068621 0.000041962 -0.000019073 8 1 0.000095524 -0.000008334 0.000044744 9 6 0.000153339 0.000000996 0.000147800 10 1 -0.000150827 0.000005914 -0.000053697 11 6 -0.000173711 0.000078791 -0.000133407 12 1 0.000056486 -0.000035200 0.000021096 13 1 -0.000079246 -0.000008067 -0.000048571 14 6 -0.000167163 -0.000082405 -0.000142007 15 1 0.000053931 0.000039536 0.000008612 16 1 -0.000083291 0.000000592 -0.000051929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195690 RMS 0.000096087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054110 RMS 0.000014841 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 --- -0.02282 0.00880 0.01722 0.01787 0.02022 Eigenvalues --- 0.02127 0.02396 0.03249 0.03706 0.03941 Eigenvalues --- 0.04007 0.04159 0.04194 0.04494 0.04953 Eigenvalues --- 0.04954 0.05174 0.05288 0.05790 0.05984 Eigenvalues --- 0.06113 0.06820 0.06849 0.09643 0.10044 Eigenvalues --- 0.10329 0.10549 0.11408 0.24765 0.24943 Eigenvalues --- 0.25000 0.25913 0.26967 0.27543 0.27752 Eigenvalues --- 0.28221 0.31674 0.32326 0.32435 0.33065 Eigenvalues --- 0.36483 0.36484 Eigenvectors required to have negative eigenvalues: R20 R11 R23 R14 R21 1 -0.31429 0.31391 -0.23651 0.23586 -0.23562 R12 R25 R16 R22 R13 1 0.23493 -0.16370 0.16326 -0.16088 0.16040 RFO step: Lambda0=3.018510789D-12 Lambda=-2.51881910D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037987 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R2 2.62563 -0.00002 0.00000 -0.00020 -0.00020 2.62543 R3 2.62567 -0.00002 0.00000 -0.00021 -0.00021 2.62546 R4 5.05566 0.00001 0.00000 0.00251 0.00251 5.05817 R5 5.24503 0.00002 0.00000 0.00189 0.00189 5.24692 R6 5.05633 0.00000 0.00000 0.00241 0.00241 5.05874 R7 5.24682 0.00002 0.00000 0.00160 0.00160 5.24842 R8 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R9 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R10 5.05522 0.00001 0.00000 0.00262 0.00262 5.05783 R11 3.81336 0.00004 0.00000 0.00389 0.00389 3.81725 R12 4.64062 0.00001 0.00000 0.00216 0.00216 4.64277 R13 4.51682 0.00005 0.00000 0.00298 0.00298 4.51980 R14 4.64119 0.00001 0.00000 0.00207 0.00207 4.64326 R15 5.24393 0.00002 0.00000 0.00216 0.00216 5.24609 R16 4.51621 0.00005 0.00000 0.00314 0.00314 4.51934 R17 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R18 2.02998 -0.00001 0.00000 0.00001 0.00001 2.02999 R19 5.05590 0.00001 0.00000 0.00251 0.00251 5.05841 R20 3.81331 0.00004 0.00000 0.00388 0.00388 3.81719 R21 4.64057 0.00001 0.00000 0.00215 0.00215 4.64272 R22 4.51636 0.00005 0.00000 0.00301 0.00301 4.51936 R23 4.64115 0.00001 0.00000 0.00206 0.00206 4.64321 R24 5.24573 0.00002 0.00000 0.00186 0.00186 5.24760 R25 4.51575 0.00005 0.00000 0.00316 0.00316 4.51891 R26 2.03312 0.00000 0.00000 0.00000 0.00000 2.03312 R27 2.62559 -0.00002 0.00000 -0.00019 -0.00019 2.62540 R28 2.62563 -0.00002 0.00000 -0.00020 -0.00020 2.62543 R29 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 R30 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R31 2.03332 0.00001 0.00000 0.00001 0.00001 2.03332 R32 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 A1 2.06222 0.00001 0.00000 0.00024 0.00024 2.06246 A2 2.06232 0.00001 0.00000 0.00023 0.00023 2.06255 A3 1.90814 0.00001 0.00000 0.00041 0.00041 1.90854 A4 1.51352 0.00001 0.00000 0.00056 0.00056 1.51409 A5 1.90875 0.00001 0.00000 0.00032 0.00032 1.90907 A6 1.51423 0.00001 0.00000 0.00046 0.00046 1.51469 A7 2.10324 -0.00001 0.00000 -0.00002 -0.00003 2.10322 A8 1.67904 0.00000 0.00000 0.00007 0.00007 1.67911 A9 1.86613 0.00000 0.00000 0.00008 0.00008 1.86621 A10 1.67930 0.00000 0.00000 0.00003 0.00003 1.67933 A11 1.86603 0.00000 0.00000 0.00009 0.00009 1.86612 A12 0.93550 -0.00001 0.00000 -0.00057 -0.00057 0.93494 A13 1.03827 -0.00001 0.00000 -0.00057 -0.00057 1.03770 A14 1.03832 -0.00001 0.00000 -0.00058 -0.00058 1.03774 A15 0.95724 -0.00002 0.00000 -0.00052 -0.00052 0.95672 A16 2.07653 0.00000 0.00000 0.00043 0.00042 2.07696 A17 2.07461 0.00000 0.00000 0.00017 0.00017 2.07478 A18 1.46253 0.00000 0.00000 -0.00006 -0.00006 1.46247 A19 2.22307 0.00000 0.00000 -0.00050 -0.00050 2.22257 A20 1.98621 0.00000 0.00000 0.00021 0.00021 1.98642 A21 2.28931 -0.00003 0.00000 -0.00119 -0.00119 2.28813 A22 1.52085 -0.00002 0.00000 -0.00082 -0.00082 1.52004 A23 1.49404 -0.00002 0.00000 -0.00058 -0.00058 1.49346 A24 1.43547 0.00001 0.00000 -0.00004 -0.00004 1.43543 A25 2.14117 0.00001 0.00000 -0.00050 -0.00050 2.14067 A26 0.85216 0.00000 0.00000 -0.00039 -0.00039 0.85177 A27 0.85995 -0.00001 0.00000 -0.00052 -0.00052 0.85943 A28 0.76127 0.00000 0.00000 -0.00038 -0.00038 0.76089 A29 2.07639 0.00000 0.00000 0.00044 0.00044 2.07684 A30 2.07466 0.00000 0.00000 0.00016 0.00016 2.07482 A31 1.46228 0.00000 0.00000 -0.00002 -0.00002 1.46225 A32 2.22340 0.00000 0.00000 -0.00054 -0.00054 2.22286 A33 1.98622 0.00001 0.00000 0.00021 0.00021 1.98644 A34 2.28916 -0.00003 0.00000 -0.00116 -0.00116 2.28799 A35 1.52144 -0.00002 0.00000 -0.00090 -0.00090 1.52054 A36 1.49339 -0.00001 0.00000 -0.00048 -0.00048 1.49291 A37 1.43465 0.00002 0.00000 0.00006 0.00006 1.43471 A38 2.14087 0.00001 0.00000 -0.00046 -0.00046 2.14041 A39 0.85206 0.00000 0.00000 -0.00037 -0.00037 0.85168 A40 0.85992 -0.00001 0.00000 -0.00051 -0.00051 0.85941 A41 0.76132 0.00000 0.00000 -0.00038 -0.00038 0.76094 A42 0.93560 -0.00001 0.00000 -0.00060 -0.00060 0.93500 A43 1.03848 -0.00002 0.00000 -0.00064 -0.00064 1.03783 A44 1.90752 0.00002 0.00000 0.00046 0.00046 1.90798 A45 1.67949 -0.00001 0.00000 -0.00001 -0.00001 1.67948 A46 1.03853 -0.00002 0.00000 -0.00065 -0.00065 1.03788 A47 0.95751 -0.00002 0.00000 -0.00062 -0.00062 0.95689 A48 1.51282 0.00002 0.00000 0.00063 0.00063 1.51346 A49 1.86637 -0.00001 0.00000 -0.00001 -0.00001 1.86636 A50 1.90814 0.00001 0.00000 0.00037 0.00037 1.90850 A51 1.67923 -0.00001 0.00000 0.00003 0.00003 1.67925 A52 1.51353 0.00002 0.00000 0.00053 0.00053 1.51406 A53 1.86647 -0.00001 0.00000 -0.00002 -0.00002 1.86645 A54 2.06215 0.00001 0.00000 0.00022 0.00022 2.06236 A55 2.06225 0.00001 0.00000 0.00021 0.00021 2.06245 A56 2.10328 -0.00001 0.00000 0.00000 0.00000 2.10328 A57 0.85206 0.00000 0.00000 -0.00037 -0.00037 0.85170 A58 0.85996 -0.00001 0.00000 -0.00052 -0.00052 0.85944 A59 1.46238 0.00000 0.00000 -0.00003 -0.00003 1.46235 A60 2.28889 -0.00002 0.00000 -0.00111 -0.00111 2.28777 A61 0.76124 0.00000 0.00000 -0.00039 -0.00039 0.76086 A62 2.22277 0.00000 0.00000 -0.00044 -0.00044 2.22233 A63 1.52057 -0.00002 0.00000 -0.00077 -0.00077 1.51980 A64 1.43591 0.00001 0.00000 -0.00014 -0.00014 1.43577 A65 1.49361 -0.00001 0.00000 -0.00051 -0.00051 1.49310 A66 2.14163 0.00000 0.00000 -0.00061 -0.00061 2.14101 A67 2.07658 0.00000 0.00000 0.00040 0.00040 2.07698 A68 2.07457 0.00001 0.00000 0.00018 0.00018 2.07475 A69 1.98632 0.00000 0.00000 0.00022 0.00022 1.98654 A70 0.85196 0.00000 0.00000 -0.00035 -0.00035 0.85161 A71 0.85993 -0.00001 0.00000 -0.00051 -0.00051 0.85942 A72 1.46213 0.00000 0.00000 0.00001 0.00001 1.46214 A73 2.28873 -0.00002 0.00000 -0.00109 -0.00109 2.28764 A74 0.76129 0.00000 0.00000 -0.00039 -0.00039 0.76090 A75 2.22310 0.00000 0.00000 -0.00048 -0.00048 2.22262 A76 1.52116 -0.00002 0.00000 -0.00086 -0.00086 1.52030 A77 1.43508 0.00001 0.00000 -0.00003 -0.00003 1.43505 A78 1.49296 -0.00001 0.00000 -0.00041 -0.00041 1.49255 A79 2.14133 0.00000 0.00000 -0.00058 -0.00058 2.14075 A80 2.07644 0.00000 0.00000 0.00042 0.00042 2.07686 A81 2.07462 0.00000 0.00000 0.00018 0.00017 2.07480 A82 1.98634 0.00000 0.00000 0.00022 0.00022 1.98655 D1 0.31939 -0.00004 0.00000 -0.00184 -0.00184 0.31755 D2 2.87297 -0.00003 0.00000 -0.00030 -0.00030 2.87267 D3 -2.02220 -0.00002 0.00000 -0.00053 -0.00053 -2.02273 D4 -1.61021 -0.00001 0.00000 -0.00058 -0.00058 -1.61080 D5 3.10320 -0.00001 0.00000 -0.00040 -0.00040 3.10279 D6 -0.62641 0.00001 0.00000 0.00113 0.00113 -0.62527 D7 0.76161 0.00002 0.00000 0.00091 0.00091 0.76252 D8 1.17360 0.00002 0.00000 0.00085 0.00085 1.17445 D9 2.34181 -0.00003 0.00000 -0.00132 -0.00132 2.34049 D10 -1.38779 -0.00001 0.00000 0.00022 0.00022 -1.38757 D11 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00021 D12 0.41221 0.00001 0.00000 -0.00006 -0.00006 0.41214 D13 1.98613 -0.00003 0.00000 -0.00116 -0.00116 1.98498 D14 -1.74347 -0.00001 0.00000 0.00038 0.00038 -1.74309 D15 -0.35545 0.00000 0.00000 0.00015 0.00015 -0.35530 D16 0.05653 0.00001 0.00000 0.00010 0.00010 0.05663 D17 -0.31889 0.00004 0.00000 0.00176 0.00176 -0.31713 D18 -2.87234 0.00003 0.00000 0.00020 0.00020 -2.87214 D19 2.02228 0.00002 0.00000 0.00052 0.00052 2.02280 D20 1.61176 0.00001 0.00000 0.00036 0.00036 1.61212 D21 -3.10268 0.00001 0.00000 0.00032 0.00032 -3.10236 D22 0.62705 -0.00001 0.00000 -0.00124 -0.00124 0.62581 D23 -0.76151 -0.00002 0.00000 -0.00092 -0.00092 -0.76243 D24 -1.17203 -0.00002 0.00000 -0.00108 -0.00108 -1.17311 D25 -2.34080 0.00003 0.00000 0.00117 0.00117 -2.33962 D26 1.38894 0.00001 0.00000 -0.00040 -0.00040 1.38855 D27 0.00038 0.00000 0.00000 -0.00007 -0.00007 0.00031 D28 -0.41014 -0.00001 0.00000 -0.00023 -0.00023 -0.41038 D29 -1.98478 0.00002 0.00000 0.00096 0.00096 -1.98382 D30 1.74496 0.00001 0.00000 -0.00061 -0.00061 1.74435 D31 0.35639 0.00000 0.00000 -0.00029 -0.00029 0.35611 D32 -0.05413 -0.00001 0.00000 -0.00044 -0.00044 -0.05458 D33 1.43475 0.00000 0.00000 -0.00002 -0.00002 1.43473 D34 2.46324 0.00000 0.00000 -0.00013 -0.00013 2.46311 D35 -2.14354 -0.00001 0.00000 -0.00027 -0.00027 -2.14381 D36 1.98401 -0.00001 0.00000 -0.00031 -0.00031 1.98371 D37 -2.70562 0.00001 0.00000 0.00039 0.00039 -2.70523 D38 -1.67714 0.00001 0.00000 0.00028 0.00028 -1.67685 D39 -0.00073 0.00000 0.00000 0.00014 0.00014 -0.00059 D40 -2.15636 0.00000 0.00000 0.00011 0.00011 -2.15626 D41 -3.09875 0.00000 0.00000 -0.00002 -0.00002 -3.09877 D42 -2.07026 0.00000 0.00000 -0.00013 -0.00013 -2.07039 D43 -0.39386 -0.00001 0.00000 -0.00027 -0.00027 -0.39413 D44 -2.54949 -0.00001 0.00000 -0.00031 -0.00031 -2.54979 D45 2.72567 -0.00001 0.00000 -0.00003 -0.00003 2.72564 D46 -2.52903 0.00000 0.00000 -0.00014 -0.00014 -2.52916 D47 -0.85262 -0.00001 0.00000 -0.00028 -0.00028 -0.85290 D48 -3.00826 -0.00001 0.00000 -0.00031 -0.00031 -3.00857 D49 -1.43430 0.00001 0.00000 -0.00004 -0.00004 -1.43435 D50 -2.46292 0.00000 0.00000 0.00008 0.00008 -2.46284 D51 2.14236 0.00002 0.00000 0.00044 0.00044 2.14279 D52 -1.98570 0.00001 0.00000 0.00055 0.00055 -1.98516 D53 2.70610 -0.00001 0.00000 -0.00046 -0.00046 2.70564 D54 1.67749 -0.00001 0.00000 -0.00034 -0.00034 1.67715 D55 -0.00043 0.00000 0.00000 0.00002 0.00002 -0.00041 D56 2.15470 0.00000 0.00000 0.00013 0.00013 2.15483 D57 3.10039 0.00000 0.00000 -0.00021 -0.00021 3.10018 D58 2.07178 0.00000 0.00000 -0.00009 -0.00009 2.07169 D59 0.39386 0.00001 0.00000 0.00027 0.00027 0.39413 D60 2.54899 0.00001 0.00000 0.00038 0.00038 2.54937 D61 -2.72391 0.00000 0.00000 -0.00023 -0.00023 -2.72413 D62 2.53067 0.00000 0.00000 -0.00010 -0.00010 2.53056 D63 0.85275 0.00001 0.00000 0.00026 0.00026 0.85301 D64 3.00788 0.00001 0.00000 0.00037 0.00037 3.00824 D65 -0.39368 -0.00001 0.00000 -0.00034 -0.00034 -0.39402 D66 -0.85246 -0.00001 0.00000 -0.00035 -0.00035 -0.85281 D67 -2.14303 -0.00001 0.00000 -0.00036 -0.00036 -2.14340 D68 -0.00043 0.00000 0.00000 0.00002 0.00002 -0.00041 D69 -2.54958 -0.00001 0.00000 -0.00035 -0.00035 -2.54993 D70 -3.00837 -0.00001 0.00000 -0.00036 -0.00036 -3.00872 D71 1.98425 -0.00001 0.00000 -0.00037 -0.00037 1.98388 D72 -2.15633 0.00000 0.00000 0.00002 0.00002 -2.15631 D73 -3.09876 0.00000 0.00000 -0.00007 -0.00007 -3.09883 D74 2.72564 0.00000 0.00000 -0.00007 -0.00007 2.72556 D75 1.43507 0.00000 0.00000 -0.00008 -0.00008 1.43498 D76 -2.70551 0.00001 0.00000 0.00030 0.00030 -2.70521 D77 -2.07027 0.00000 0.00000 -0.00016 -0.00016 -2.07043 D78 -2.52906 0.00000 0.00000 -0.00017 -0.00017 -2.52922 D79 2.46356 0.00000 0.00000 -0.00018 -0.00018 2.46338 D80 -1.67702 0.00001 0.00000 0.00021 0.00021 -1.67682 D81 2.02977 0.00000 0.00000 0.00001 0.00001 2.02978 D82 0.90231 -0.00001 0.00000 0.00031 0.00031 0.90262 D83 0.39368 0.00001 0.00000 0.00034 0.00034 0.39403 D84 0.85259 0.00001 0.00000 0.00033 0.00033 0.85292 D85 2.14184 0.00002 0.00000 0.00053 0.00053 2.14238 D86 -0.00073 0.00000 0.00000 0.00014 0.00014 -0.00059 D87 2.54908 0.00001 0.00000 0.00042 0.00042 2.54950 D88 3.00798 0.00001 0.00000 0.00041 0.00041 3.00840 D89 -1.98595 0.00002 0.00000 0.00061 0.00061 -1.98534 D90 2.15466 0.00000 0.00000 0.00022 0.00022 2.15488 D91 3.10040 0.00000 0.00000 -0.00017 -0.00017 3.10024 D92 -2.72388 0.00000 0.00000 -0.00018 -0.00018 -2.72405 D93 -1.43462 0.00001 0.00000 0.00002 0.00002 -1.43460 D94 2.70599 -0.00001 0.00000 -0.00037 -0.00037 2.70562 D95 2.07179 0.00000 0.00000 -0.00006 -0.00006 2.07173 D96 2.53069 0.00000 0.00000 -0.00007 -0.00007 2.53062 D97 -2.46324 0.00000 0.00000 0.00013 0.00013 -2.46311 D98 1.67737 -0.00001 0.00000 -0.00026 -0.00026 1.67711 D99 -2.02845 -0.00001 0.00000 -0.00020 -0.00020 -2.02865 D100 -0.90347 0.00001 0.00000 -0.00015 -0.00015 -0.90361 D101 0.00038 0.00000 0.00000 -0.00007 -0.00007 0.00031 D102 0.41241 0.00001 0.00000 -0.00013 -0.00013 0.41229 D103 2.34137 -0.00002 0.00000 -0.00128 -0.00128 2.34009 D104 -1.38797 -0.00001 0.00000 0.00024 0.00024 -1.38773 D105 -0.35532 0.00000 0.00000 0.00008 0.00008 -0.35523 D106 0.05672 0.00001 0.00000 0.00003 0.00003 0.05675 D107 1.98568 -0.00002 0.00000 -0.00113 -0.00113 1.98455 D108 -1.74367 -0.00001 0.00000 0.00040 0.00040 -1.74327 D109 -2.02140 -0.00002 0.00000 -0.00062 -0.00062 -2.02202 D110 -1.60937 -0.00001 0.00000 -0.00067 -0.00067 -1.61004 D111 0.31959 -0.00004 0.00000 -0.00183 -0.00183 0.31776 D112 2.87343 -0.00003 0.00000 -0.00030 -0.00030 2.87313 D113 0.76207 0.00001 0.00000 0.00076 0.00076 0.76283 D114 1.17410 0.00002 0.00000 0.00071 0.00071 1.17481 D115 3.10306 -0.00001 0.00000 -0.00045 -0.00045 3.10261 D116 -0.62628 0.00000 0.00000 0.00107 0.00107 -0.62521 D117 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00021 D118 -0.41035 -0.00001 0.00000 -0.00017 -0.00017 -0.41052 D119 -2.34036 0.00002 0.00000 0.00114 0.00114 -2.33923 D120 1.38912 0.00001 0.00000 -0.00042 -0.00042 1.38870 D121 0.35626 0.00000 0.00000 -0.00022 -0.00022 0.35604 D122 -0.05431 -0.00001 0.00000 -0.00038 -0.00038 -0.05469 D123 -1.98432 0.00002 0.00000 0.00093 0.00093 -1.98340 D124 1.74515 0.00001 0.00000 -0.00063 -0.00063 1.74453 D125 2.02148 0.00002 0.00000 0.00060 0.00060 2.02209 D126 1.61091 0.00001 0.00000 0.00044 0.00044 1.61136 D127 -0.31910 0.00004 0.00000 0.00175 0.00175 -0.31735 D128 -2.87281 0.00003 0.00000 0.00020 0.00020 -2.87261 D129 -0.76197 -0.00001 0.00000 -0.00077 -0.00077 -0.76274 D130 -1.17254 -0.00002 0.00000 -0.00093 -0.00093 -1.17347 D131 -3.10255 0.00001 0.00000 0.00037 0.00037 -3.10218 D132 0.62693 0.00000 0.00000 -0.00118 -0.00118 0.62575 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002017 0.001800 NO RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-1.259483D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406302 0.000303 -0.307964 2 1 0 1.775482 0.000078 -1.318514 3 6 0 0.982364 -1.205887 0.235713 4 1 0 1.296930 -2.125441 -0.226044 5 1 0 0.850486 -1.277612 1.299401 6 6 0 0.981829 1.206598 0.235101 7 1 0 1.295728 2.125982 -0.227456 8 1 0 0.850388 1.279006 1.298794 9 6 0 -1.406234 -0.000492 0.307954 10 1 0 -1.774730 -0.000954 1.318761 11 6 0 -0.981821 -1.206438 -0.235856 12 1 0 -1.295593 -2.126171 0.226079 13 1 0 -0.850195 -1.278043 -1.299573 14 6 0 -0.982634 1.206065 -0.235173 15 1 0 -1.296766 2.125249 0.227614 16 1 0 -0.851522 1.278558 -1.298890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.389317 2.121086 0.000000 4 H 2.130132 2.437280 1.075989 0.000000 5 H 2.127350 3.056401 1.074229 1.801419 0.000000 6 C 1.389333 2.121155 2.412485 3.378525 2.705787 7 H 2.130075 2.437220 3.378472 4.251424 3.756858 8 H 2.127391 3.056429 2.705966 3.756966 2.556618 9 C 2.879187 3.573334 2.676490 3.479607 2.776110 10 H 3.572842 4.422581 3.197878 4.041654 2.919244 11 C 2.676670 3.198523 2.020001 2.457107 2.391533 12 H 3.479559 4.042054 2.456849 2.631653 2.545138 13 H 2.776551 2.920296 2.391773 2.545721 3.105958 14 C 2.676972 3.199255 3.146500 4.036760 3.447303 15 H 3.479773 4.042966 4.036207 5.000143 4.163998 16 H 2.777344 2.921651 3.448276 4.165820 4.022680 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074226 1.801426 0.000000 9 C 2.676793 3.479821 2.776910 0.000000 10 H 3.198612 4.042568 2.920606 1.075881 0.000000 11 C 3.146501 4.036375 3.448126 1.389302 2.121021 12 H 4.036593 5.000144 4.165475 2.130130 2.437226 13 H 3.447460 4.164349 4.022685 2.127312 3.056369 14 C 2.019968 2.457079 2.391306 1.389318 2.121090 15 H 2.456821 2.632131 2.544371 2.130074 2.437169 16 H 2.391544 2.544951 3.105553 2.127352 3.056397 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074219 1.801476 0.000000 14 C 2.412504 3.378534 2.705786 0.000000 15 H 3.378481 4.251420 3.756877 1.075988 0.000000 16 H 2.705962 3.756982 2.556602 1.074216 1.801483 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 -1.412674 -0.000138 0.277349 2 1 0 -1.803695 -0.000485 1.279651 3 6 0 -0.976692 -1.206198 -0.257010 4 1 0 -1.300940 -2.125850 0.197804 5 1 0 -0.821743 -1.277870 -1.317587 6 6 0 -0.976862 1.206287 -0.256367 7 1 0 -1.300988 2.125573 0.199279 8 1 0 -0.822392 1.278748 -1.316956 9 6 0 1.412566 -0.000118 -0.277393 10 1 0 1.802908 -0.000460 -1.279966 11 6 0 0.976798 -1.206194 0.257069 12 1 0 1.300784 -2.125830 -0.197957 13 1 0 0.822141 -1.277852 1.317678 14 6 0 0.976933 1.206310 0.256425 15 1 0 1.300770 2.125590 -0.199429 16 1 0 0.822749 1.278749 1.317047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904817 4.0346158 2.4718002 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 231.7667730137 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) = -231.619321962 A.U. after 8 cycles Convg = 0.2375D-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 -0.000182457 -0.000000459 -0.000081255 2 1 0.000081944 0.000005240 0.000035686 3 6 0.000046438 0.000027007 0.000065259 4 1 -0.000031915 -0.000009860 -0.000015723 5 1 0.000051910 0.000004702 0.000019011 6 6 0.000040247 -0.000028805 0.000072503 7 1 -0.000029983 0.000013454 -0.000004719 8 1 0.000056693 -0.000011354 0.000022897 9 6 0.000173265 -0.000000223 0.000107882 10 1 -0.000100502 0.000005246 -0.000042325 11 6 -0.000027126 0.000031449 -0.000058132 12 1 0.000019050 -0.000009675 0.000005166 13 1 -0.000044443 -0.000004157 -0.000025488 14 6 -0.000020632 -0.000033694 -0.000065408 15 1 0.000016988 0.000013331 -0.000005843 16 1 -0.000049477 -0.000002201 -0.000029511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182457 RMS 0.000054704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026533 RMS 0.000007866 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 --- -0.02282 0.00800 0.01623 0.01750 0.02026 Eigenvalues --- 0.02090 0.02399 0.03252 0.03708 0.03890 Eigenvalues --- 0.04006 0.04160 0.04192 0.04467 0.04952 Eigenvalues --- 0.04953 0.05172 0.05305 0.05787 0.05981 Eigenvalues --- 0.06114 0.06819 0.06846 0.09642 0.10040 Eigenvalues --- 0.10325 0.10548 0.11411 0.24771 0.24948 Eigenvalues --- 0.25007 0.25913 0.26978 0.27555 0.27754 Eigenvalues --- 0.28230 0.31680 0.32332 0.32441 0.33071 Eigenvalues --- 0.36483 0.36484 Eigenvectors required to have negative eigenvalues: R11 R20 R23 R14 R21 1 0.31418 -0.31396 -0.23635 0.23601 -0.23546 R12 R25 R16 R22 R13 1 0.23509 -0.16348 0.16345 -0.16068 0.16057 RFO step: Lambda0=1.025097195D-11 Lambda=-5.64990998D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017694 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03308 R2 2.62543 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R3 2.62546 -0.00001 0.00000 -0.00012 -0.00012 2.62534 R4 5.05817 -0.00002 0.00000 0.00059 0.00059 5.05876 R5 5.24692 0.00000 0.00000 0.00072 0.00072 5.24764 R6 5.05874 -0.00002 0.00000 0.00050 0.00050 5.05924 R7 5.24842 0.00000 0.00000 0.00049 0.00049 5.24891 R8 2.03332 0.00001 0.00000 0.00001 0.00001 2.03334 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R10 5.05783 -0.00001 0.00000 0.00067 0.00067 5.05850 R11 3.81725 0.00000 0.00000 0.00138 0.00138 3.81863 R12 4.64277 0.00000 0.00000 0.00067 0.00067 4.64345 R13 4.51980 0.00002 0.00000 0.00147 0.00147 4.52126 R14 4.64326 0.00000 0.00000 0.00057 0.00057 4.64383 R15 5.24609 0.00000 0.00000 0.00087 0.00087 5.24696 R16 4.51934 0.00002 0.00000 0.00154 0.00154 4.52089 R17 2.03333 0.00001 0.00000 0.00001 0.00001 2.03334 R18 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R19 5.05841 -0.00001 0.00000 0.00058 0.00058 5.05898 R20 3.81719 0.00000 0.00000 0.00139 0.00139 3.81858 R21 4.64272 0.00000 0.00000 0.00068 0.00068 4.64340 R22 4.51936 0.00003 0.00000 0.00154 0.00154 4.52090 R23 4.64321 0.00000 0.00000 0.00058 0.00058 4.64379 R24 5.24760 0.00000 0.00000 0.00063 0.00063 5.24823 R25 4.51891 0.00003 0.00000 0.00161 0.00161 4.52053 R26 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03310 R27 2.62540 -0.00001 0.00000 -0.00010 -0.00010 2.62530 R28 2.62543 -0.00001 0.00000 -0.00011 -0.00011 2.62532 R29 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R30 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R31 2.03332 0.00001 0.00000 0.00001 0.00001 2.03334 R32 2.02997 0.00000 0.00000 0.00003 0.00003 2.03000 A1 2.06246 0.00000 0.00000 0.00019 0.00019 2.06264 A2 2.06255 0.00000 0.00000 0.00016 0.00016 2.06271 A3 1.90854 0.00001 0.00000 0.00033 0.00033 1.90888 A4 1.51409 0.00001 0.00000 0.00038 0.00038 1.51447 A5 1.90907 0.00001 0.00000 0.00025 0.00025 1.90932 A6 1.51469 0.00001 0.00000 0.00029 0.00029 1.51498 A7 2.10322 0.00000 0.00000 -0.00003 -0.00003 2.10318 A8 1.67911 0.00000 0.00000 0.00014 0.00014 1.67925 A9 1.86621 0.00000 0.00000 0.00013 0.00013 1.86634 A10 1.67933 0.00000 0.00000 0.00011 0.00011 1.67944 A11 1.86612 0.00000 0.00000 0.00014 0.00014 1.86626 A12 0.93494 0.00000 0.00000 -0.00016 -0.00016 0.93477 A13 1.03770 0.00000 0.00000 -0.00020 -0.00020 1.03750 A14 1.03774 0.00000 0.00000 -0.00021 -0.00021 1.03753 A15 0.95672 -0.00001 0.00000 -0.00024 -0.00024 0.95649 A16 2.07696 0.00000 0.00000 0.00013 0.00013 2.07709 A17 2.07478 0.00000 0.00000 0.00006 0.00006 2.07483 A18 1.46247 0.00000 0.00000 -0.00014 -0.00014 1.46233 A19 2.22257 0.00000 0.00000 -0.00030 -0.00030 2.22226 A20 1.98642 0.00000 0.00000 0.00011 0.00011 1.98653 A21 2.28813 -0.00001 0.00000 -0.00049 -0.00049 2.28764 A22 1.52004 -0.00001 0.00000 -0.00035 -0.00035 1.51968 A23 1.49346 -0.00001 0.00000 -0.00030 -0.00030 1.49317 A24 1.43543 0.00001 0.00000 0.00019 0.00019 1.43562 A25 2.14067 0.00001 0.00000 0.00002 0.00002 2.14069 A26 0.85177 0.00000 0.00000 -0.00011 -0.00011 0.85166 A27 0.85943 0.00000 0.00000 -0.00018 -0.00018 0.85926 A28 0.76089 0.00000 0.00000 -0.00015 -0.00015 0.76074 A29 2.07684 0.00000 0.00000 0.00015 0.00015 2.07699 A30 2.07482 -0.00001 0.00000 0.00005 0.00005 2.07487 A31 1.46225 0.00000 0.00000 -0.00010 -0.00010 1.46215 A32 2.22286 0.00000 0.00000 -0.00035 -0.00035 2.22251 A33 1.98644 0.00000 0.00000 0.00011 0.00011 1.98654 A34 2.28799 -0.00001 0.00000 -0.00047 -0.00047 2.28753 A35 1.52054 -0.00001 0.00000 -0.00043 -0.00043 1.52010 A36 1.49291 0.00000 0.00000 -0.00021 -0.00021 1.49270 A37 1.43471 0.00002 0.00000 0.00030 0.00030 1.43501 A38 2.14041 0.00001 0.00000 0.00006 0.00006 2.14047 A39 0.85168 0.00000 0.00000 -0.00010 -0.00010 0.85158 A40 0.85941 0.00000 0.00000 -0.00018 -0.00018 0.85924 A41 0.76094 0.00000 0.00000 -0.00016 -0.00016 0.76077 A42 0.93500 0.00000 0.00000 -0.00018 -0.00018 0.93482 A43 1.03783 -0.00001 0.00000 -0.00024 -0.00024 1.03760 A44 1.90798 0.00001 0.00000 0.00041 0.00041 1.90839 A45 1.67948 0.00000 0.00000 0.00007 0.00007 1.67955 A46 1.03788 0.00000 0.00000 -0.00024 -0.00024 1.03763 A47 0.95689 -0.00001 0.00000 -0.00029 -0.00029 0.95661 A48 1.51346 0.00001 0.00000 0.00047 0.00047 1.51393 A49 1.86636 0.00000 0.00000 0.00008 0.00008 1.86645 A50 1.90850 0.00001 0.00000 0.00032 0.00032 1.90883 A51 1.67925 0.00000 0.00000 0.00011 0.00011 1.67936 A52 1.51406 0.00001 0.00000 0.00037 0.00037 1.51444 A53 1.86645 0.00000 0.00000 0.00007 0.00007 1.86652 A54 2.06236 0.00001 0.00000 0.00020 0.00020 2.06256 A55 2.06245 0.00000 0.00000 0.00018 0.00018 2.06263 A56 2.10328 0.00000 0.00000 -0.00005 -0.00005 2.10323 A57 0.85170 0.00000 0.00000 -0.00009 -0.00009 0.85160 A58 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85926 A59 1.46235 0.00000 0.00000 -0.00011 -0.00011 1.46224 A60 2.28777 0.00000 0.00000 -0.00041 -0.00041 2.28736 A61 0.76086 0.00000 0.00000 -0.00014 -0.00014 0.76071 A62 2.22233 0.00000 0.00000 -0.00025 -0.00025 2.22208 A63 1.51980 -0.00001 0.00000 -0.00031 -0.00031 1.51949 A64 1.43577 0.00001 0.00000 0.00012 0.00012 1.43589 A65 1.49310 0.00000 0.00000 -0.00022 -0.00022 1.49288 A66 2.14101 0.00001 0.00000 -0.00005 -0.00005 2.14097 A67 2.07698 0.00000 0.00000 0.00012 0.00012 2.07709 A68 2.07475 0.00000 0.00000 0.00008 0.00008 2.07483 A69 1.98654 0.00000 0.00000 0.00007 0.00007 1.98661 A70 0.85161 0.00000 0.00000 -0.00008 -0.00008 0.85153 A71 0.85942 0.00000 0.00000 -0.00018 -0.00018 0.85924 A72 1.46214 0.00000 0.00000 -0.00008 -0.00008 1.46206 A73 2.28764 0.00000 0.00000 -0.00039 -0.00039 2.28725 A74 0.76090 0.00000 0.00000 -0.00015 -0.00015 0.76075 A75 2.22262 0.00000 0.00000 -0.00030 -0.00030 2.22232 A76 1.52030 -0.00001 0.00000 -0.00038 -0.00038 1.51992 A77 1.43505 0.00001 0.00000 0.00024 0.00024 1.43529 A78 1.49255 0.00000 0.00000 -0.00013 -0.00013 1.49241 A79 2.14075 0.00001 0.00000 0.00000 0.00000 2.14074 A80 2.07686 0.00000 0.00000 0.00013 0.00013 2.07699 A81 2.07480 0.00000 0.00000 0.00007 0.00007 2.07487 A82 1.98655 0.00000 0.00000 0.00007 0.00007 1.98662 D1 0.31755 -0.00002 0.00000 -0.00112 -0.00112 0.31643 D2 2.87267 -0.00002 0.00000 -0.00054 -0.00054 2.87212 D3 -2.02273 -0.00001 0.00000 -0.00049 -0.00049 -2.02322 D4 -1.61080 -0.00001 0.00000 -0.00044 -0.00044 -1.61124 D5 3.10279 0.00000 0.00000 -0.00008 -0.00008 3.10271 D6 -0.62527 0.00000 0.00000 0.00049 0.00049 -0.62478 D7 0.76252 0.00001 0.00000 0.00054 0.00054 0.76306 D8 1.17445 0.00001 0.00000 0.00059 0.00059 1.17504 D9 2.34049 -0.00001 0.00000 -0.00066 -0.00066 2.33983 D10 -1.38757 -0.00001 0.00000 -0.00009 -0.00009 -1.38766 D11 0.00021 0.00000 0.00000 -0.00003 -0.00003 0.00018 D12 0.41214 0.00000 0.00000 0.00002 0.00002 0.41216 D13 1.98498 -0.00001 0.00000 -0.00064 -0.00064 1.98434 D14 -1.74309 -0.00001 0.00000 -0.00006 -0.00006 -1.74315 D15 -0.35530 0.00000 0.00000 -0.00001 -0.00001 -0.35531 D16 0.05663 0.00000 0.00000 0.00004 0.00004 0.05667 D17 -0.31713 0.00002 0.00000 0.00106 0.00106 -0.31607 D18 -2.87214 0.00002 0.00000 0.00047 0.00047 -2.87168 D19 2.02280 0.00001 0.00000 0.00048 0.00048 2.02328 D20 1.61212 0.00001 0.00000 0.00024 0.00024 1.61236 D21 -3.10236 0.00000 0.00000 0.00002 0.00002 -3.10234 D22 0.62581 0.00000 0.00000 -0.00057 -0.00057 0.62524 D23 -0.76243 -0.00001 0.00000 -0.00056 -0.00056 -0.76299 D24 -1.17311 -0.00002 0.00000 -0.00080 -0.00080 -1.17391 D25 -2.33962 0.00001 0.00000 0.00052 0.00052 -2.33910 D26 1.38855 0.00001 0.00000 -0.00006 -0.00006 1.38848 D27 0.00031 0.00000 0.00000 -0.00005 -0.00005 0.00026 D28 -0.41038 -0.00001 0.00000 -0.00029 -0.00029 -0.41067 D29 -1.98382 0.00001 0.00000 0.00046 0.00046 -1.98336 D30 1.74435 0.00001 0.00000 -0.00013 -0.00013 1.74422 D31 0.35611 0.00000 0.00000 -0.00012 -0.00012 0.35599 D32 -0.05458 0.00000 0.00000 -0.00036 -0.00036 -0.05493 D33 1.43473 0.00000 0.00000 -0.00008 -0.00008 1.43465 D34 2.46311 0.00000 0.00000 -0.00015 -0.00015 2.46296 D35 -2.14381 -0.00001 0.00000 -0.00026 -0.00026 -2.14407 D36 1.98371 0.00000 0.00000 -0.00013 -0.00013 1.98358 D37 -2.70523 0.00000 0.00000 0.00027 0.00027 -2.70496 D38 -1.67685 0.00000 0.00000 0.00021 0.00021 -1.67664 D39 -0.00059 0.00000 0.00000 0.00010 0.00010 -0.00049 D40 -2.15626 0.00000 0.00000 0.00023 0.00023 -2.15603 D41 -3.09877 0.00000 0.00000 -0.00003 -0.00003 -3.09880 D42 -2.07039 0.00000 0.00000 -0.00010 -0.00010 -2.07049 D43 -0.39413 0.00000 0.00000 -0.00021 -0.00021 -0.39434 D44 -2.54979 0.00000 0.00000 -0.00008 -0.00008 -2.54987 D45 2.72564 0.00000 0.00000 -0.00006 -0.00006 2.72558 D46 -2.52916 0.00000 0.00000 -0.00013 -0.00013 -2.52929 D47 -0.85290 -0.00001 0.00000 -0.00024 -0.00024 -0.85314 D48 -3.00857 0.00000 0.00000 -0.00011 -0.00011 -3.00868 D49 -1.43435 0.00000 0.00000 0.00003 0.00003 -1.43432 D50 -2.46284 0.00000 0.00000 0.00011 0.00011 -2.46273 D51 2.14279 0.00001 0.00000 0.00042 0.00042 2.14322 D52 -1.98516 0.00001 0.00000 0.00036 0.00036 -1.98480 D53 2.70564 0.00000 0.00000 -0.00033 -0.00033 2.70530 D54 1.67715 -0.00001 0.00000 -0.00025 -0.00025 1.67689 D55 -0.00041 0.00000 0.00000 0.00006 0.00006 -0.00035 D56 2.15483 0.00000 0.00000 -0.00001 -0.00001 2.15482 D57 3.10018 0.00000 0.00000 -0.00018 -0.00018 3.09999 D58 2.07169 0.00000 0.00000 -0.00010 -0.00010 2.07158 D59 0.39413 0.00000 0.00000 0.00021 0.00021 0.39434 D60 2.54937 0.00000 0.00000 0.00015 0.00015 2.54951 D61 -2.72413 0.00000 0.00000 -0.00017 -0.00017 -2.72430 D62 2.53056 0.00000 0.00000 -0.00009 -0.00009 2.53047 D63 0.85301 0.00001 0.00000 0.00022 0.00022 0.85323 D64 3.00824 0.00000 0.00000 0.00016 0.00016 3.00840 D65 -0.39402 0.00000 0.00000 -0.00023 -0.00023 -0.39426 D66 -0.85281 -0.00001 0.00000 -0.00026 -0.00026 -0.85308 D67 -2.14340 -0.00001 0.00000 -0.00032 -0.00032 -2.14371 D68 -0.00041 0.00000 0.00000 0.00006 0.00006 -0.00035 D69 -2.54993 0.00000 0.00000 -0.00007 -0.00007 -2.55000 D70 -3.00872 0.00000 0.00000 -0.00009 -0.00009 -3.00881 D71 1.98388 0.00000 0.00000 -0.00015 -0.00015 1.98373 D72 -2.15631 0.00000 0.00000 0.00023 0.00023 -2.15609 D73 -3.09883 0.00000 0.00000 -0.00003 -0.00003 -3.09886 D74 2.72556 0.00000 0.00000 -0.00005 -0.00005 2.72551 D75 1.43498 0.00000 0.00000 -0.00011 -0.00011 1.43487 D76 -2.70521 0.00001 0.00000 0.00026 0.00027 -2.70495 D77 -2.07043 0.00000 0.00000 -0.00010 -0.00010 -2.07053 D78 -2.52922 0.00000 0.00000 -0.00013 -0.00013 -2.52935 D79 2.46338 0.00000 0.00000 -0.00019 -0.00019 2.46319 D80 -1.67682 0.00000 0.00000 0.00019 0.00019 -1.67663 D81 2.02978 0.00000 0.00000 -0.00002 -0.00002 2.02976 D82 0.90262 -0.00001 0.00000 0.00002 0.00002 0.90264 D83 0.39403 0.00000 0.00000 0.00023 0.00023 0.39426 D84 0.85292 0.00001 0.00000 0.00024 0.00024 0.85317 D85 2.14238 0.00001 0.00000 0.00049 0.00049 2.14286 D86 -0.00059 0.00000 0.00000 0.00010 0.00010 -0.00049 D87 2.54950 0.00000 0.00000 0.00013 0.00013 2.54963 D88 3.00840 0.00000 0.00000 0.00014 0.00014 3.00854 D89 -1.98534 0.00001 0.00000 0.00039 0.00039 -1.98495 D90 2.15488 0.00000 0.00000 0.00000 0.00000 2.15488 D91 3.10024 0.00000 0.00000 -0.00019 -0.00019 3.10004 D92 -2.72405 0.00000 0.00000 -0.00018 -0.00018 -2.72423 D93 -1.43460 0.00000 0.00000 0.00006 0.00006 -1.43454 D94 2.70562 -0.00001 0.00000 -0.00033 -0.00033 2.70529 D95 2.07173 0.00000 0.00000 -0.00010 -0.00010 2.07163 D96 2.53062 0.00000 0.00000 -0.00009 -0.00009 2.53053 D97 -2.46311 0.00001 0.00000 0.00015 0.00015 -2.46296 D98 1.67711 -0.00001 0.00000 -0.00024 -0.00024 1.67687 D99 -2.02865 0.00000 0.00000 -0.00015 -0.00015 -2.02880 D100 -0.90361 0.00001 0.00000 0.00014 0.00014 -0.90348 D101 0.00031 0.00000 0.00000 -0.00005 -0.00005 0.00026 D102 0.41229 0.00000 0.00000 -0.00001 -0.00001 0.41228 D103 2.34009 -0.00001 0.00000 -0.00058 -0.00058 2.33951 D104 -1.38773 -0.00001 0.00000 -0.00007 -0.00007 -1.38780 D105 -0.35523 0.00000 0.00000 -0.00003 -0.00003 -0.35526 D106 0.05675 0.00000 0.00000 0.00002 0.00002 0.05676 D107 1.98455 -0.00001 0.00000 -0.00055 -0.00055 1.98399 D108 -1.74327 -0.00001 0.00000 -0.00005 -0.00005 -1.74332 D109 -2.02202 -0.00001 0.00000 -0.00058 -0.00058 -2.02260 D110 -1.61004 -0.00001 0.00000 -0.00053 -0.00053 -1.61057 D111 0.31776 -0.00002 0.00000 -0.00111 -0.00111 0.31666 D112 2.87313 -0.00002 0.00000 -0.00060 -0.00060 2.87253 D113 0.76283 0.00001 0.00000 0.00047 0.00047 0.76330 D114 1.17481 0.00001 0.00000 0.00052 0.00052 1.17533 D115 3.10261 0.00000 0.00000 -0.00005 -0.00005 3.10256 D116 -0.62521 0.00000 0.00000 0.00045 0.00045 -0.62476 D117 0.00021 0.00000 0.00000 -0.00003 -0.00003 0.00018 D118 -0.41052 -0.00001 0.00000 -0.00027 -0.00027 -0.41079 D119 -2.33923 0.00001 0.00000 0.00045 0.00045 -2.33878 D120 1.38870 0.00001 0.00000 -0.00008 -0.00008 1.38862 D121 0.35604 0.00000 0.00000 -0.00010 -0.00010 0.35594 D122 -0.05469 -0.00001 0.00000 -0.00034 -0.00034 -0.05503 D123 -1.98340 0.00001 0.00000 0.00038 0.00038 -1.98302 D124 1.74453 0.00001 0.00000 -0.00015 -0.00015 1.74438 D125 2.02209 0.00002 0.00000 0.00057 0.00057 2.02266 D126 1.61136 0.00001 0.00000 0.00033 0.00033 1.61169 D127 -0.31735 0.00002 0.00000 0.00105 0.00105 -0.31630 D128 -2.87261 0.00002 0.00000 0.00052 0.00052 -2.87209 D129 -0.76274 -0.00001 0.00000 -0.00049 -0.00049 -0.76323 D130 -1.17347 -0.00001 0.00000 -0.00073 -0.00073 -1.17420 D131 -3.10218 0.00000 0.00000 -0.00001 -0.00001 -3.10219 D132 0.62575 0.00000 0.00000 -0.00053 -0.00053 0.62521 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001013 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-2.825008D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6767 -DE/DX = 0.0 ! ! R5 R(1,13) 2.7766 -DE/DX = 0.0 ! ! R6 R(1,14) 2.677 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7773 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6765 -DE/DX = 0.0 ! ! R11 R(3,11) 2.02 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4568 -DE/DX = 0.0 ! ! R13 R(3,13) 2.3918 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4571 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7761 -DE/DX = 0.0 ! ! R16 R(5,11) 2.3915 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,9) 2.6768 -DE/DX = 0.0 ! ! R20 R(6,14) 2.02 -DE/DX = 0.0 ! ! R21 R(6,15) 2.4568 -DE/DX = 0.0 ! ! R22 R(6,16) 2.3915 -DE/DX = 0.0 ! ! R23 R(7,14) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,9) 2.7769 -DE/DX = 0.0 ! ! R25 R(8,14) 2.3913 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1702 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1752 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.3515 -DE/DX = 0.0 ! ! A4 A(2,1,13) 86.7509 -DE/DX = 0.0 ! ! A5 A(2,1,14) 109.3815 -DE/DX = 0.0 ! ! A6 A(2,1,16) 86.7856 -DE/DX = 0.0 ! ! A7 A(3,1,6) 120.5054 -DE/DX = 0.0 ! ! A8 A(3,1,14) 96.2058 -DE/DX = 0.0 ! ! A9 A(3,1,16) 106.926 -DE/DX = 0.0 ! ! A10 A(6,1,11) 96.2187 -DE/DX = 0.0 ! ! A11 A(6,1,13) 106.9209 -DE/DX = 0.0 ! ! A12 A(11,1,14) 53.568 -DE/DX = 0.0 ! ! A13 A(11,1,16) 59.4559 -DE/DX = 0.0 ! ! A14 A(13,1,14) 59.4583 -DE/DX = 0.0 ! ! A15 A(13,1,16) 54.8163 -DE/DX = 0.0 ! ! A16 A(1,3,4) 119.0008 -DE/DX = 0.0 ! ! A17 A(1,3,5) 118.876 -DE/DX = 0.0 ! ! A18 A(1,3,9) 83.7931 -DE/DX = 0.0 ! ! A19 A(1,3,12) 127.3436 -DE/DX = 0.0 ! ! A20 A(4,3,5) 113.8137 -DE/DX = 0.0 ! ! A21 A(4,3,9) 131.1 -DE/DX = 0.0 ! ! A22 A(4,3,12) 87.0916 -DE/DX = 0.0 ! ! A23 A(4,3,13) 85.5691 -DE/DX = 0.0 ! ! A24 A(5,3,12) 82.244 -DE/DX = 0.0 ! ! A25 A(5,3,13) 122.6515 -DE/DX = 0.0 ! ! A26 A(9,3,12) 48.8028 -DE/DX = 0.0 ! ! A27 A(9,3,13) 49.242 -DE/DX = 0.0 ! ! A28 A(12,3,13) 43.5959 -DE/DX = 0.0 ! ! A29 A(1,6,7) 118.9939 -DE/DX = 0.0 ! ! A30 A(1,6,8) 118.8787 -DE/DX = 0.0 ! ! A31 A(1,6,9) 83.781 -DE/DX = 0.0 ! ! A32 A(1,6,15) 127.3603 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8144 -DE/DX = 0.0 ! ! A34 A(7,6,9) 131.0924 -DE/DX = 0.0 ! ! A35 A(7,6,15) 87.1203 -DE/DX = 0.0 ! ! A36 A(7,6,16) 85.5372 -DE/DX = 0.0 ! ! A37 A(8,6,15) 82.2027 -DE/DX = 0.0 ! ! A38 A(8,6,16) 122.6364 -DE/DX = 0.0 ! ! A39 A(9,6,15) 48.7979 -DE/DX = 0.0 ! ! A40 A(9,6,16) 49.2407 -DE/DX = 0.0 ! ! A41 A(15,6,16) 43.5984 -DE/DX = 0.0 ! ! A42 A(3,9,6) 53.5715 -DE/DX = 0.0 ! ! A43 A(3,9,8) 59.4635 -DE/DX = 0.0 ! ! A44 A(3,9,10) 109.3191 -DE/DX = 0.0 ! ! A45 A(3,9,14) 96.2269 -DE/DX = 0.0 ! ! A46 A(5,9,6) 59.4659 -DE/DX = 0.0 ! ! A47 A(5,9,8) 54.826 -DE/DX = 0.0 ! ! A48 A(5,9,10) 86.7148 -DE/DX = 0.0 ! ! A49 A(5,9,14) 106.9348 -DE/DX = 0.0 ! ! A50 A(6,9,10) 109.3492 -DE/DX = 0.0 ! ! A51 A(6,9,11) 96.2141 -DE/DX = 0.0 ! ! A52 A(8,9,10) 86.7495 -DE/DX = 0.0 ! ! A53 A(8,9,11) 106.94 -DE/DX = 0.0 ! ! A54 A(10,9,11) 118.1648 -DE/DX = 0.0 ! ! A55 A(10,9,14) 118.1699 -DE/DX = 0.0 ! ! A56 A(11,9,14) 120.509 -DE/DX = 0.0 ! ! A57 A(1,11,4) 48.7985 -DE/DX = 0.0 ! ! A58 A(1,11,5) 49.2424 -DE/DX = 0.0 ! ! A59 A(1,11,9) 83.7863 -DE/DX = 0.0 ! ! A60 A(1,11,12) 131.0798 -DE/DX = 0.0 ! ! A61 A(4,11,5) 43.5939 -DE/DX = 0.0 ! ! A62 A(4,11,9) 127.33 -DE/DX = 0.0 ! ! A63 A(4,11,12) 87.0782 -DE/DX = 0.0 ! ! A64 A(4,11,13) 82.2636 -DE/DX = 0.0 ! ! A65 A(5,11,12) 85.5485 -DE/DX = 0.0 ! ! A66 A(5,11,13) 122.6711 -DE/DX = 0.0 ! ! A67 A(9,11,12) 119.0021 -DE/DX = 0.0 ! ! A68 A(9,11,13) 118.8745 -DE/DX = 0.0 ! ! A69 A(12,11,13) 113.8204 -DE/DX = 0.0 ! ! A70 A(1,14,7) 48.7937 -DE/DX = 0.0 ! ! A71 A(1,14,8) 49.2411 -DE/DX = 0.0 ! ! A72 A(1,14,9) 83.7742 -DE/DX = 0.0 ! ! A73 A(1,14,15) 131.0723 -DE/DX = 0.0 ! ! A74 A(7,14,8) 43.5963 -DE/DX = 0.0 ! ! A75 A(7,14,9) 127.3468 -DE/DX = 0.0 ! ! A76 A(7,14,15) 87.1069 -DE/DX = 0.0 ! ! A77 A(7,14,16) 82.2222 -DE/DX = 0.0 ! ! A78 A(8,14,15) 85.5166 -DE/DX = 0.0 ! ! A79 A(8,14,16) 122.6558 -DE/DX = 0.0 ! ! A80 A(9,14,15) 118.9953 -DE/DX = 0.0 ! ! A81 A(9,14,16) 118.877 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.8212 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.194 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5917 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) -115.894 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -92.292 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.777 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.8253 -DE/DX = 0.0 ! ! D7 D(6,1,3,9) 43.6889 -DE/DX = 0.0 ! ! D8 D(6,1,3,12) 67.2909 -DE/DX = 0.0 ! ! D9 D(14,1,3,4) 134.1002 -DE/DX = 0.0 ! ! D10 D(14,1,3,5) -79.5022 -DE/DX = 0.0 ! ! D11 D(14,1,3,9) 0.0121 -DE/DX = 0.0 ! ! D12 D(14,1,3,12) 23.6141 -DE/DX = 0.0 ! ! D13 D(16,1,3,4) 113.7307 -DE/DX = 0.0 ! ! D14 D(16,1,3,5) -99.8716 -DE/DX = 0.0 ! ! D15 D(16,1,3,9) -20.3573 -DE/DX = 0.0 ! ! D16 D(16,1,3,12) 3.2446 -DE/DX = 0.0 ! ! D17 D(2,1,6,7) -18.1702 -DE/DX = 0.0 ! ! D18 D(2,1,6,8) -164.5618 -DE/DX = 0.0 ! ! D19 D(2,1,6,9) 115.8979 -DE/DX = 0.0 ! ! D20 D(2,1,6,15) 92.3674 -DE/DX = 0.0 ! ! D21 D(3,1,6,7) -177.7522 -DE/DX = 0.0 ! ! D22 D(3,1,6,8) 35.8563 -DE/DX = 0.0 ! ! D23 D(3,1,6,9) -43.684 -DE/DX = 0.0 ! ! D24 D(3,1,6,15) -67.2145 -DE/DX = 0.0 ! ! D25 D(11,1,6,7) -134.0506 -DE/DX = 0.0 ! ! D26 D(11,1,6,8) 79.5578 -DE/DX = 0.0 ! ! D27 D(11,1,6,9) 0.0176 -DE/DX = 0.0 ! ! D28 D(11,1,6,15) -23.513 -DE/DX = 0.0 ! ! D29 D(13,1,6,7) -113.6646 -DE/DX = 0.0 ! ! D30 D(13,1,6,8) 99.9439 -DE/DX = 0.0 ! ! D31 D(13,1,6,9) 20.4036 -DE/DX = 0.0 ! ! D32 D(13,1,6,15) -3.1269 -DE/DX = 0.0 ! ! D33 D(2,1,11,4) 82.2041 -DE/DX = 0.0 ! ! D34 D(2,1,11,5) 141.1259 -DE/DX = 0.0 ! ! D35 D(2,1,11,9) -122.8314 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) 113.6581 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) -154.9983 -DE/DX = 0.0 ! ! D38 D(6,1,11,5) -96.0765 -DE/DX = 0.0 ! ! D39 D(6,1,11,9) -0.0338 -DE/DX = 0.0 ! ! D40 D(6,1,11,12) -123.5443 -DE/DX = 0.0 ! ! D41 D(14,1,11,4) -177.5464 -DE/DX = 0.0 ! ! D42 D(14,1,11,5) -118.6246 -DE/DX = 0.0 ! ! D43 D(14,1,11,9) -22.5819 -DE/DX = 0.0 ! ! D44 D(14,1,11,12) -146.0924 -DE/DX = 0.0 ! ! D45 D(16,1,11,4) 156.1679 -DE/DX = 0.0 ! ! D46 D(16,1,11,5) -144.9104 -DE/DX = 0.0 ! ! D47 D(16,1,11,9) -48.8677 -DE/DX = 0.0 ! ! D48 D(16,1,11,12) -172.3782 -DE/DX = 0.0 ! ! D49 D(2,1,14,7) -82.1821 -DE/DX = 0.0 ! ! D50 D(2,1,14,8) -141.1102 -DE/DX = 0.0 ! ! D51 D(2,1,14,9) 122.7731 -DE/DX = 0.0 ! ! D52 D(2,1,14,15) -113.7411 -DE/DX = 0.0 ! ! D53 D(3,1,14,7) 155.0215 -DE/DX = 0.0 ! ! D54 D(3,1,14,8) 96.0934 -DE/DX = 0.0 ! ! D55 D(3,1,14,9) -0.0233 -DE/DX = 0.0 ! ! D56 D(3,1,14,15) 123.4625 -DE/DX = 0.0 ! ! D57 D(11,1,14,7) 177.627 -DE/DX = 0.0 ! ! D58 D(11,1,14,8) 118.6989 -DE/DX = 0.0 ! ! D59 D(11,1,14,9) 22.5822 -DE/DX = 0.0 ! ! D60 D(11,1,14,15) 146.0681 -DE/DX = 0.0 ! ! D61 D(13,1,14,7) -156.0813 -DE/DX = 0.0 ! ! D62 D(13,1,14,8) 144.9906 -DE/DX = 0.0 ! ! D63 D(13,1,14,9) 48.8739 -DE/DX = 0.0 ! ! D64 D(13,1,14,15) 172.3597 -DE/DX = 0.0 ! ! D65 D(1,3,9,6) -22.5759 -DE/DX = 0.0 ! ! D66 D(1,3,9,8) -48.8627 -DE/DX = 0.0 ! ! D67 D(1,3,9,10) -122.8075 -DE/DX = 0.0 ! ! D68 D(1,3,9,14) -0.0233 -DE/DX = 0.0 ! ! D69 D(4,3,9,6) -146.1002 -DE/DX = 0.0 ! ! D70 D(4,3,9,8) -172.387 -DE/DX = 0.0 ! ! D71 D(4,3,9,10) 113.6682 -DE/DX = 0.0 ! ! D72 D(4,3,9,14) -123.5476 -DE/DX = 0.0 ! ! D73 D(12,3,9,6) -177.5498 -DE/DX = 0.0 ! ! D74 D(12,3,9,8) 156.1633 -DE/DX = 0.0 ! ! D75 D(12,3,9,10) 82.2185 -DE/DX = 0.0 ! ! D76 D(12,3,9,14) -154.9973 -DE/DX = 0.0 ! ! D77 D(13,3,9,6) -118.6271 -DE/DX = 0.0 ! ! D78 D(13,3,9,8) -144.9139 -DE/DX = 0.0 ! ! D79 D(13,3,9,10) 141.1412 -DE/DX = 0.0 ! ! D80 D(13,3,9,14) -96.0746 -DE/DX = 0.0 ! ! D81 D(11,3,13,1) 116.2978 -DE/DX = 0.0 ! ! D82 D(3,5,9,11) 51.7164 -DE/DX = 0.0 ! ! D83 D(1,6,9,3) 22.5761 -DE/DX = 0.0 ! ! D84 D(1,6,9,5) 48.8689 -DE/DX = 0.0 ! ! D85 D(1,6,9,10) 122.7491 -DE/DX = 0.0 ! ! D86 D(1,6,9,11) -0.0338 -DE/DX = 0.0 ! ! D87 D(7,6,9,3) 146.0756 -DE/DX = 0.0 ! ! D88 D(7,6,9,5) 172.3684 -DE/DX = 0.0 ! ! D89 D(7,6,9,10) -113.7514 -DE/DX = 0.0 ! ! D90 D(7,6,9,11) 123.4656 -DE/DX = 0.0 ! ! D91 D(15,6,9,3) 177.6304 -DE/DX = 0.0 ! ! D92 D(15,6,9,5) -156.0768 -DE/DX = 0.0 ! ! D93 D(15,6,9,10) -82.1966 -DE/DX = 0.0 ! ! D94 D(15,6,9,11) 155.0205 -DE/DX = 0.0 ! ! D95 D(16,6,9,3) 118.7012 -DE/DX = 0.0 ! ! D96 D(16,6,9,5) 144.994 -DE/DX = 0.0 ! ! D97 D(16,6,9,10) -141.1258 -DE/DX = 0.0 ! ! D98 D(16,6,9,11) 96.0913 -DE/DX = 0.0 ! ! D99 D(14,6,16,1) -116.233 -DE/DX = 0.0 ! ! D100 D(6,8,9,14) -51.7733 -DE/DX = 0.0 ! ! D101 D(6,9,11,1) 0.0176 -DE/DX = 0.0 ! ! D102 D(6,9,11,4) 23.6223 -DE/DX = 0.0 ! ! D103 D(6,9,11,12) 134.0773 -DE/DX = 0.0 ! ! D104 D(6,9,11,13) -79.5111 -DE/DX = 0.0 ! ! D105 D(8,9,11,1) -20.3534 -DE/DX = 0.0 ! ! D106 D(8,9,11,4) 3.2513 -DE/DX = 0.0 ! ! D107 D(8,9,11,12) 113.7063 -DE/DX = 0.0 ! ! D108 D(8,9,11,13) -99.8821 -DE/DX = 0.0 ! ! D109 D(10,9,11,1) -115.8532 -DE/DX = 0.0 ! ! D110 D(10,9,11,4) -92.2485 -DE/DX = 0.0 ! ! D111 D(10,9,11,12) 18.2065 -DE/DX = 0.0 ! ! D112 D(10,9,11,13) 164.6181 -DE/DX = 0.0 ! ! D113 D(14,9,11,1) 43.7067 -DE/DX = 0.0 ! ! D114 D(14,9,11,4) 67.3115 -DE/DX = 0.0 ! ! D115 D(14,9,11,12) 177.7665 -DE/DX = 0.0 ! ! D116 D(14,9,11,13) -35.8219 -DE/DX = 0.0 ! ! D117 D(3,9,14,1) 0.0121 -DE/DX = 0.0 ! ! D118 D(3,9,14,7) -23.5211 -DE/DX = 0.0 ! ! D119 D(3,9,14,15) -134.0278 -DE/DX = 0.0 ! ! D120 D(3,9,14,16) 79.5665 -DE/DX = 0.0 ! ! D121 D(5,9,14,1) 20.3998 -DE/DX = 0.0 ! ! D122 D(5,9,14,7) -3.1335 -DE/DX = 0.0 ! ! D123 D(5,9,14,15) -113.6402 -DE/DX = 0.0 ! ! D124 D(5,9,14,16) 99.9541 -DE/DX = 0.0 ! ! D125 D(10,9,14,1) 115.8571 -DE/DX = 0.0 ! ! D126 D(10,9,14,7) 92.3239 -DE/DX = 0.0 ! ! D127 D(10,9,14,15) -18.1828 -DE/DX = 0.0 ! ! D128 D(10,9,14,16) -164.5885 -DE/DX = 0.0 ! ! D129 D(11,9,14,1) -43.7018 -DE/DX = 0.0 ! ! D130 D(11,9,14,7) -67.235 -DE/DX = 0.0 ! ! D131 D(11,9,14,15) -177.7417 -DE/DX = 0.0 ! ! D132 D(11,9,14,16) 35.8526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406302 0.000303 -0.307964 2 1 0 1.775482 0.000078 -1.318514 3 6 0 0.982364 -1.205887 0.235713 4 1 0 1.296930 -2.125441 -0.226044 5 1 0 0.850486 -1.277612 1.299401 6 6 0 0.981829 1.206598 0.235101 7 1 0 1.295728 2.125982 -0.227456 8 1 0 0.850388 1.279006 1.298794 9 6 0 -1.406234 -0.000492 0.307954 10 1 0 -1.774730 -0.000954 1.318761 11 6 0 -0.981821 -1.206438 -0.235856 12 1 0 -1.295593 -2.126171 0.226079 13 1 0 -0.850195 -1.278043 -1.299573 14 6 0 -0.982634 1.206065 -0.235173 15 1 0 -1.296766 2.125249 0.227614 16 1 0 -0.851522 1.278558 -1.298890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.389317 2.121086 0.000000 4 H 2.130132 2.437280 1.075989 0.000000 5 H 2.127350 3.056401 1.074229 1.801419 0.000000 6 C 1.389333 2.121155 2.412485 3.378525 2.705787 7 H 2.130075 2.437220 3.378472 4.251424 3.756858 8 H 2.127391 3.056429 2.705966 3.756966 2.556618 9 C 2.879187 3.573334 2.676490 3.479607 2.776110 10 H 3.572842 4.422581 3.197878 4.041654 2.919244 11 C 2.676670 3.198523 2.020001 2.457107 2.391533 12 H 3.479559 4.042054 2.456849 2.631653 2.545138 13 H 2.776551 2.920296 2.391773 2.545721 3.105958 14 C 2.676972 3.199255 3.146500 4.036760 3.447303 15 H 3.479773 4.042966 4.036207 5.000143 4.163998 16 H 2.777344 2.921651 3.448276 4.165820 4.022680 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074226 1.801426 0.000000 9 C 2.676793 3.479821 2.776910 0.000000 10 H 3.198612 4.042568 2.920606 1.075881 0.000000 11 C 3.146501 4.036375 3.448126 1.389302 2.121021 12 H 4.036593 5.000144 4.165475 2.130130 2.437226 13 H 3.447460 4.164349 4.022685 2.127312 3.056369 14 C 2.019968 2.457079 2.391306 1.389318 2.121090 15 H 2.456821 2.632131 2.544371 2.130074 2.437169 16 H 2.391544 2.544951 3.105553 2.127352 3.056397 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074219 1.801476 0.000000 14 C 2.412504 3.378534 2.705786 0.000000 15 H 3.378481 4.251420 3.756877 1.075988 0.000000 16 H 2.705962 3.756982 2.556602 1.074216 1.801483 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 -1.412674 -0.000138 0.277349 2 1 0 -1.803695 -0.000485 1.279651 3 6 0 -0.976692 -1.206198 -0.257010 4 1 0 -1.300940 -2.125850 0.197804 5 1 0 -0.821743 -1.277870 -1.317587 6 6 0 -0.976862 1.206287 -0.256367 7 1 0 -1.300988 2.125573 0.199279 8 1 0 -0.822392 1.278748 -1.316956 9 6 0 1.412566 -0.000118 -0.277393 10 1 0 1.802908 -0.000460 -1.279966 11 6 0 0.976798 -1.206194 0.257069 12 1 0 1.300784 -2.125830 -0.197957 13 1 0 0.822141 -1.277852 1.317678 14 6 0 0.976933 1.206310 0.256425 15 1 0 1.300770 2.125590 -0.199429 16 1 0 0.822749 1.278749 1.317047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904817 4.0346158 2.4718002 ********************************************************************** 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 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95530 -0.87204 Alpha occ. eigenvalues -- -0.76464 -0.74767 -0.65468 -0.63083 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33721 -0.28107 Alpha virt. eigenvalues -- 0.14402 0.20688 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34112 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38823 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57303 0.57358 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12107 1.14714 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38367 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61256 1.62730 1.67692 Alpha virt. eigenvalues -- 1.77695 1.95871 2.00075 2.28259 2.30804 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303516 0.407689 0.438449 -0.044474 -0.049704 0.438454 2 H 0.407689 0.468912 -0.042441 -0.002381 0.002277 -0.042427 3 C 0.438449 -0.042441 5.373442 0.387647 0.397050 -0.112801 4 H -0.044474 -0.002381 0.387647 0.471727 -0.024079 0.003386 5 H -0.049704 0.002277 0.397050 -0.024079 0.474437 0.000552 6 C 0.438454 -0.042427 -0.112801 0.003386 0.000552 5.373400 7 H -0.044488 -0.002383 0.003387 -0.000062 -0.000042 0.387649 8 H -0.049695 0.002276 0.000550 -0.000042 0.001854 0.397052 9 C -0.052671 0.000011 -0.055875 0.001084 -0.006396 -0.055836 10 H 0.000011 0.000004 0.000216 -0.000017 0.000403 0.000221 11 C -0.055842 0.000216 0.093279 -0.010551 -0.021055 -0.018449 12 H 0.001083 -0.000016 -0.010567 -0.000291 -0.000566 0.000187 13 H -0.006383 0.000401 -0.021029 -0.000565 0.000963 0.000462 14 C -0.055804 0.000220 -0.018449 0.000187 0.000462 0.093274 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010567 16 H -0.006374 0.000400 0.000461 -0.000011 -0.000005 -0.021039 7 8 9 10 11 12 1 C -0.044488 -0.049695 -0.052671 0.000011 -0.055842 0.001083 2 H -0.002383 0.002276 0.000011 0.000004 0.000216 -0.000016 3 C 0.003387 0.000550 -0.055875 0.000216 0.093279 -0.010567 4 H -0.000062 -0.000042 0.001084 -0.000017 -0.010551 -0.000291 5 H -0.000042 0.001854 -0.006396 0.000403 -0.021055 -0.000566 6 C 0.387649 0.397052 -0.055836 0.000221 -0.018449 0.000187 7 H 0.471768 -0.024082 0.001084 -0.000017 0.000187 0.000000 8 H -0.024082 0.474425 -0.006387 0.000401 0.000461 -0.000011 9 C 0.001084 -0.006387 5.303571 0.407688 0.438451 -0.044476 10 H -0.000017 0.000401 0.407688 0.468960 -0.042455 -0.002381 11 C 0.000187 0.000461 0.438451 -0.042455 5.373441 0.387648 12 H 0.000000 -0.000011 -0.044476 -0.002381 0.387648 0.471711 13 H -0.000011 -0.000005 -0.049705 0.002278 0.397041 -0.024069 14 C -0.010551 -0.021064 0.438456 -0.042441 -0.112799 0.003386 15 H -0.000291 -0.000569 -0.044490 -0.002383 0.003387 -0.000062 16 H -0.000568 0.000964 -0.049697 0.002277 0.000549 -0.000042 13 14 15 16 1 C -0.006383 -0.055804 0.001084 -0.006374 2 H 0.000401 0.000220 -0.000016 0.000400 3 C -0.021029 -0.018449 0.000187 0.000461 4 H -0.000565 0.000187 0.000000 -0.000011 5 H 0.000963 0.000462 -0.000011 -0.000005 6 C 0.000462 0.093274 -0.010567 -0.021039 7 H -0.000011 -0.010551 -0.000291 -0.000568 8 H -0.000005 -0.021064 -0.000569 0.000964 9 C -0.049705 0.438456 -0.044490 -0.049697 10 H 0.002278 -0.042441 -0.002383 0.002277 11 C 0.397041 -0.112799 0.003387 0.000549 12 H -0.024069 0.003386 -0.000062 -0.000042 13 H 0.474400 0.000551 -0.000042 0.001855 14 C 0.000551 5.373399 0.387650 0.397043 15 H -0.000042 0.387650 0.471752 -0.024071 16 H 0.001855 0.397043 -0.024071 0.474388 Mulliken atomic charges: 1 1 C -0.224852 2 H 0.207258 3 C -0.433506 4 H 0.218443 5 H 0.223858 6 C -0.433518 7 H 0.218419 8 H 0.223870 9 C -0.224813 10 H 0.207233 11 C -0.433508 12 H 0.218466 13 H 0.223858 14 C -0.433520 15 H 0.218442 16 H 0.223870 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017594 3 C 0.008796 6 C 0.008771 9 C -0.017581 11 C 0.008816 14 C 0.008792 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0005 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3848 YY= -35.6401 ZZ= -36.8777 XY= -0.0001 XZ= -2.0266 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4172 YY= 3.3275 ZZ= 2.0898 XY= -0.0001 XZ= -2.0266 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0077 YYY= -0.0045 ZZZ= 0.0000 XYY= -0.0004 XXY= -0.0031 XXZ= 0.0046 XZZ= 0.0016 YZZ= 0.0022 YYZ= -0.0014 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6311 YYYY= -308.2500 ZZZZ= -86.4868 XXXY= -0.0004 XXXZ= -13.2150 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -2.6614 ZZZY= 0.0000 XXYY= -111.4681 XXZZ= -73.4709 YYZZ= -68.8279 XXYZ= 0.0000 YYXZ= -4.0316 ZZXY= 0.0000 N-N= 2.317667730137D+02 E-N=-1.001873803504D+03 KE= 2.312270287167D+02 1|1|UNPC-CHWS-269|FTS|RHF|3-21G|C6H10|LL4010|06-Dec-2012|0||# opt=(ts, modredundant) hf/3-21g geom=connectivity||Title Card Required||0,1|C,1 .4063024665,0.0003030966,-0.3079637615|H,1.7754818605,0.0000775328,-1. 3185144304|C,0.9823643239,-1.2058866009,0.235712676|H,1.2969303748,-2. 1254412562,-0.2260443064|H,0.8504858094,-1.2776116273,1.2994008173|C,0 .9818287938,1.2065983465,0.235101305|H,1.2957276506,2.1259819194,-0.22 74561412|H,0.8503882559,1.2790061014,1.2987942191|C,-1.4062344119,-0.0 004922611,0.307953793|H,-1.7747297701,-0.0009542464,1.3187609486|C,-0. 9818214515,-1.2064381615,-0.2358558257|H,-1.295593366,-2.1261705924,0. 2260791563|H,-0.85019461,-1.2780430403,-1.2995728199|C,-0.9826336518,1 .2060652035,-0.2351732628|H,-1.2967657278,2.1252491522,0.2276139085|H, -0.8515215462,1.2785584339,-1.2988902758||Version=EM64W-G09RevC.01|Sta te=1-A|HF=-231.619322|RMSD=2.375e-009|RMSF=5.470e-005|Dipole=0.0000954 ,-0.0002156,0.0000066|Quadrupole=-4.0903319,2.4738774,1.6164545,-0.001 8124,-1.3842394,-0.0003718|PG=C01 [X(C6H10)]||@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 21:02:23 2012.